diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml index 4fe555db31..2202798ee1 100644 --- a/.github/workflows/CI.yml +++ b/.github/workflows/CI.yml @@ -35,7 +35,7 @@ concurrency: env: # update this to run tests with un merged rmg-py branches - RMG_PY_BRANCH: main + RMG_PY_BRANCH: electrochem jobs: build-and-test-linux: diff --git a/input/forbiddenStructures.py b/input/forbiddenStructures.py index ba5bae8feb..b009e40f9f 100644 --- a/input/forbiddenStructures.py +++ b/input/forbiddenStructures.py @@ -24,13 +24,13 @@ entry( label = "Od_rad", - group = + group = """ 1 O u1 {2,D} 2 R ux {1,D} """, shortDesc = u"""""", - longDesc = + longDesc = u""" """, @@ -38,14 +38,14 @@ entry( label = "N_birad_triplet_2singleBonds", - group = + group = """ 1 N u2 p0 {2,S} {3,S} 2 R ux {1,S} 3 R ux {1,S} """, shortDesc = u"""""", - longDesc = + longDesc = u""" """, @@ -58,7 +58,7 @@ 1 C u4 p0 """, shortDesc = u"""""", - longDesc = + longDesc = u""" """, @@ -94,14 +94,14 @@ entry( label = "O3", - group = + group = """ 1 O u[0,1] {2,S} 2 O u0 {1,S} {3,S} 3 O u[0,1] {2,S} """, shortDesc = u"""""", - longDesc = + longDesc = u""" """, @@ -109,7 +109,7 @@ entry( label = "O4..", - group = + group = """ 1 O u1 {2,S} 2 O u0 {1,S} {3,S} @@ -117,7 +117,7 @@ 4 O u1 {3,S} """, shortDesc = u"""""", - longDesc = + longDesc = u""" """, @@ -125,7 +125,7 @@ entry( label = "cyclic-C3O", - group = + group = """ 1 C u0 {2,D} {3,S} {4,S} 2 O u0 {1,D} @@ -133,7 +133,7 @@ 4 C u0 {1,S} {3,T} """, shortDesc = u"""""", - longDesc = + longDesc = u""" """, @@ -154,6 +154,23 @@ """, ) + +entry( + label = "LiCONSFCl", + group = +""" +1 Li u0 p0 c0 {2,S} +2 C ux px c0 {3,[S,D,T]} {1,S} +3 [O,N,S,F,Cl] ux px c0 {2,[S,D,T]} +""", + shortDesc = u"""""", + longDesc = +u""" +In these species the other atom tends to take most of the charge from the Li +so it isn't really bonded to C +""", +) + entry( label = "CO_birad", species = @@ -457,6 +474,20 @@ """, ) +entry( + label = "LiX", + species = +""" +1 Li u0 p0 c0 {2,S} +2 X u0 p0 c0 {1,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Don't allow Li to plate +""", +) + entry( label = "CO2X2", species = diff --git a/input/kinetics/families/1,2_Elimination_LiR/groups.py b/input/kinetics/families/1,2_Elimination_LiR/groups.py new file mode 100644 index 0000000000..666de1b53d --- /dev/null +++ b/input/kinetics/families/1,2_Elimination_LiR/groups.py @@ -0,0 +1,308 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "1,2_Elimination_LiR/groups" +shortDesc = "" +longDesc = """ +If a birad, the reacting site *3 must be a triplet instead of singlet for this reaction family. +""" + +template(reactants=["Root"], products=["YJ", "R2"], ownReverse=False) + +reverse = "1,2_Elimination_LiR_reverse" +reversible = True + +reactantNum = 1 + +productNum = 2 + +autoGenerated = True + +recipe(actions=[ + ['BREAK_BOND', '*1', 1, '*4'], + ['BREAK_BOND', '*2', 1, '*3'], + ['FORM_BOND', '*3', 1, '*4'], + ['CHANGE_BOND', '*1', 1, '*2'], +]) + +entry( + index = 0, + label = "Root", + group = +""" +1 *1 R!H u[0,1] {2,[S,D,B]} {4,S} +2 *2 R!H u[0,1] {1,[S,D,B]} {3,S} +3 *3 R u[0,1] {2,S} +4 *4 Li u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 1, + label = "Root_Ext-3R-R", + group = +""" +1 *1 O u[0,1] {2,[S,D,B]} {4,S} +2 *2 C u[0,1] {1,[S,D,B]} {3,S} +3 *3 O u[0,1] {2,S} {5,[S,D,T,B,Q]} +4 *4 Li u0 {1,S} +5 R!H ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 2, + label = "Root_Ext-3R-R_5R!H->C", + group = +""" +1 *1 O u[0,1] {2,[S,D,B]} {4,S} +2 *2 C u[0,1] {1,[S,D,B]} {3,S} +3 *3 O u[0,1] {2,S} {5,[S,D,T,B,Q]} +4 *4 Li u0 {1,S} +5 C ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 3, + label = "Root_Ext-3R-R_5R!H->C_Ext-5C-R", + group = +""" +1 *1 O u0 r0 {2,S} {4,S} +2 *2 C u[0,1] r0 {1,S} {3,S} +3 *3 O u0 r0 {2,S} {5,[S,D,T,B,Q]} +4 *4 Li u0 r0 {1,S} +5 C ux {3,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +6 R!H ux {5,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 4, + label = "Root_Ext-3R-R_5R!H->C_2R!H-u0", + group = +""" +1 *1 O u[0,1] {2,[S,D,B]} {4,S} +2 *2 C u0 {1,[S,D,B]} {3,S} +3 *3 O u[0,1] {2,S} {5,[S,D,T,B,Q]} +4 *4 Li u0 {1,S} +5 C ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 5, + label = "Root_Ext-3R-R_5R!H->C_N-2R!H-u0", + group = +""" +1 *1 O u[0,1] {2,[S,D,B]} {4,S} +2 *2 C u1 {1,[S,D,B]} {3,S} +3 *3 O u[0,1] {2,S} {5,[S,D,T,B,Q]} +4 *4 Li u0 {1,S} +5 C ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 6, + label = "Root_Ext-3R-R_N-5R!H->C", + group = +""" +1 *1 O u[0,1] {2,[S,D,B]} {4,S} +2 *2 C u[0,1] {1,[S,D,B]} {3,S} +3 *3 O u[0,1] {2,S} {5,S} +4 *4 Li u0 {1,S} +5 [I,P,Br,Cl,N,Si,S,F,Li,O] u0 r0 {3,S} +""", + kinetics = None, +) + +entry( + index = 7, + label = "Root_3R->F", + group = +""" +1 *1 R!H u[0,1] {2,[S,D,B]} {4,S} +2 *2 C u[0,1] {1,[S,D,B]} {3,S} +3 *3 F u[0,1] {2,S} +4 *4 Li u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 8, + label = "Root_N-3R->F", + group = +""" +1 *1 R!H u[0,1] {2,[S,D,B]} {4,S} +2 *2 C u[0,1] {1,[S,D,B]} {3,S} +3 *3 [Cl,O,H] u[0,1] {2,S} +4 *4 Li u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 9, + label = "Root_N-3R->F_3ClHO->Cl", + group = +""" +1 *1 R!H u0 r0 {2,S} {4,S} +2 *2 C u[0,1] r0 {1,S} {3,S} +3 *3 Cl u0 r0 {2,S} +4 *4 Li u0 r0 {1,S} +""", + kinetics = None, +) + +entry( + index = 10, + label = "Root_N-3R->F_N-3ClHO->Cl", + group = +""" +1 *1 R!H u[0,1] {2,[S,D,B]} {4,S} +2 *2 C u[0,1] {1,[S,D,B]} {3,S} +3 *3 [O,H] u[0,1] {2,S} +4 *4 Li u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 11, + label = "Root_N-3R->F_N-3ClHO->Cl_2R!H-u0", + group = +""" +1 *1 R!H u[0,1] {2,[S,D,B]} {4,S} +2 *2 C u0 {1,[S,D,B]} {3,S} +3 *3 [O,H] u[0,1] {2,S} +4 *4 Li u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 12, + label = "Root_N-3R->F_N-3ClHO->Cl_2R!H-u0_1R!H->C", + group = +""" +1 *1 C u0 r0 {2,S} {4,S} +2 *2 C u0 r0 {1,S} {3,S} +3 *3 [O,H] u0 r0 {2,S} +4 *4 Li u0 r0 {1,S} +""", + kinetics = None, +) + +entry( + index = 13, + label = "Root_N-3R->F_N-3ClHO->Cl_2R!H-u0_N-1R!H->C", + group = +""" +1 *1 [O,N] u[0,1] {2,[S,D,B]} {4,S} +2 *2 C u0 {1,[S,D,B]} {3,S} +3 *3 [O,H] u[0,1] {2,S} +4 *4 Li u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 14, + label = "Root_N-3R->F_N-3ClHO->Cl_2R!H-u0_N-1R!H->C_1NO->O", + group = +""" +1 *1 O u[0,1] {2,[S,D,B]} {4,S} +2 *2 C u0 {1,[S,D,B]} {3,S} +3 *3 [O,H] u[0,1] {2,S} +4 *4 Li u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 15, + label = "Root_N-3R->F_N-3ClHO->Cl_2R!H-u0_N-1R!H->C_N-1NO->O", + group = +""" +1 *1 N u[0,1] {2,[S,D,B]} {4,S} +2 *2 C u0 {1,[S,D,B]} {3,S} +3 *3 [O,H] u[0,1] {2,S} +4 *4 Li u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 16, + label = "Root_N-3R->F_N-3ClHO->Cl_N-2R!H-u0", + group = +""" +1 *1 R!H u[0,1] {2,[S,D,B]} {4,S} +2 *2 C u1 {1,[S,D,B]} {3,S} +3 *3 [O,H] u[0,1] {2,S} +4 *4 Li u0 {1,S} +""", + kinetics = None, +) + +tree( +""" +L1: Root + L2: Root_Ext-3R-R + L3: Root_Ext-3R-R_5R!H->C + L4: Root_Ext-3R-R_5R!H->C_Ext-5C-R + L4: Root_Ext-3R-R_5R!H->C_2R!H-u0 + L4: Root_Ext-3R-R_5R!H->C_N-2R!H-u0 + L3: Root_Ext-3R-R_N-5R!H->C + L2: Root_3R->F + L2: Root_N-3R->F + L3: Root_N-3R->F_3ClHO->Cl + L3: Root_N-3R->F_N-3ClHO->Cl + L4: Root_N-3R->F_N-3ClHO->Cl_2R!H-u0 + L5: Root_N-3R->F_N-3ClHO->Cl_2R!H-u0_1R!H->C + L5: Root_N-3R->F_N-3ClHO->Cl_2R!H-u0_N-1R!H->C + L6: Root_N-3R->F_N-3ClHO->Cl_2R!H-u0_N-1R!H->C_1NO->O + L6: Root_N-3R->F_N-3ClHO->Cl_2R!H-u0_N-1R!H->C_N-1NO->O + L4: Root_N-3R->F_N-3ClHO->Cl_N-2R!H-u0 +""" +) + +forbidden( + label = "carbontoss1", + group = +""" +1 *1 C u[0,1] {2,[S,D,B]} {4,S} +2 *2 R!H u[0,1] {1,[S,D,B]} {3,S} +3 *3 R!H u[0,1] {2,S} +4 *4 Li u0 {1,S} +""", + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +forbidden( + label = "carbontoss2", + group = +""" +1 *1 R!H u[0,1] {2,[S,D,B]} {4,S} +2 *2 R!H u[0,1] {1,[S,D,B]} {3,S} +3 *3 C u[0,1] {2,S} +4 *4 Li u0 {1,S} +""", + shortDesc = u"""""", + longDesc = +u""" + +""", +) \ No newline at end of file diff --git a/input/kinetics/families/1,2_Elimination_LiR/rules.py b/input/kinetics/families/1,2_Elimination_LiR/rules.py new file mode 100644 index 0000000000..3d97c0bd1c --- /dev/null +++ b/input/kinetics/families/1,2_Elimination_LiR/rules.py @@ -0,0 +1,263 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "1,2_Elimination_LiR/rules" +shortDesc = "" +longDesc = """ + +""" +entry( + index = 1, + label = "Root", + kinetics = Arrhenius(A=(1.03918e+13,'s^-1'), n=0.266823, Ea=(48.3171,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=1.169679482110385e-15, var=39.92165140788381, Tref=1000.0, N=10, data_mean=0.0, correlation='Root',), comment="""BM rule fitted to 10 training reactions at node Root + Total Standard Deviation in ln(k): 12.666634483937468"""), + rank = 11, + shortDesc = """BM rule fitted to 10 training reactions at node Root +Total Standard Deviation in ln(k): 12.666634483937468""", + longDesc = +""" +BM rule fitted to 10 training reactions at node Root +Total Standard Deviation in ln(k): 12.666634483937468 +""", +) + +entry( + index = 2, + label = "Root_Ext-3R-R", + kinetics = Arrhenius(A=(1.6261e+14,'s^-1'), n=0.234207, Ea=(97.5599,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=1.3496301716658287e-15, var=117.48228499542802, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_Ext-3R-R',), comment="""BM rule fitted to 4 training reactions at node Root_Ext-3R-R + Total Standard Deviation in ln(k): 21.72917220914441"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_Ext-3R-R +Total Standard Deviation in ln(k): 21.72917220914441""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_Ext-3R-R +Total Standard Deviation in ln(k): 21.72917220914441 +""", +) + +entry( + index = 3, + label = "Root_3R->F", + kinetics = Arrhenius(A=(2.47928e+13,'s^-1'), n=0.0523532, Ea=(1.77399,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3R->F',), comment="""BM rule fitted to 1 training reactions at node Root_3R->F + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_3R->F +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_3R->F +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 4, + label = "Root_N-3R->F", + kinetics = ArrheniusBM(A=(9.15357e+73,'s^-1'), n=-18.0653, w0=(694200,'J/mol'), E0=(88944.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.23368013843917557, var=24.196303894894704, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-3R->F',), comment="""BM rule fitted to 5 training reactions at node Root_N-3R->F + Total Standard Deviation in ln(k): 10.448375480286963"""), + rank = 11, + shortDesc = """BM rule fitted to 5 training reactions at node Root_N-3R->F +Total Standard Deviation in ln(k): 10.448375480286963""", + longDesc = +""" +BM rule fitted to 5 training reactions at node Root_N-3R->F +Total Standard Deviation in ln(k): 10.448375480286963 +""", +) + +entry( + index = 5, + label = "Root_Ext-3R-R_5R!H->C", + kinetics = ArrheniusBM(A=(1.64384e+31,'s^-1'), n=-4.72524, w0=(741100,'J/mol'), E0=(9911.42,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.2101947124094859, var=22.757813031131217, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_Ext-3R-R_5R!H->C',), comment="""BM rule fitted to 3 training reactions at node Root_Ext-3R-R_5R!H->C + Total Standard Deviation in ln(k): 10.091746105650293"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_Ext-3R-R_5R!H->C +Total Standard Deviation in ln(k): 10.091746105650293""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_Ext-3R-R_5R!H->C +Total Standard Deviation in ln(k): 10.091746105650293 +""", +) + +entry( + index = 6, + label = "Root_Ext-3R-R_N-5R!H->C", + kinetics = ArrheniusBM(A=(8.9357e+12,'s^-1'), n=-0.0182849, w0=(741100,'J/mol'), E0=(44201.3,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-3R-R_N-5R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-3R-R_N-5R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-3R-R_N-5R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_Ext-3R-R_N-5R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 7, + label = "Root_N-3R->F_3ClHO->Cl", + kinetics = Arrhenius(A=(1.03509e+13,'s^-1'), n=-0.00858289, Ea=(0.072948,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->F_3ClHO->Cl',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->F_3ClHO->Cl + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->F_3ClHO->Cl +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-3R->F_3ClHO->Cl +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 8, + label = "Root_N-3R->F_N-3ClHO->Cl", + kinetics = ArrheniusBM(A=(1.29924e+76,'s^-1'), n=-18.6883, w0=(670425,'J/mol'), E0=(91614.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.1798781997982985, var=29.964308720037355, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-3R->F_N-3ClHO->Cl',), comment="""BM rule fitted to 4 training reactions at node Root_N-3R->F_N-3ClHO->Cl + Total Standard Deviation in ln(k): 11.42580783512062"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-3R->F_N-3ClHO->Cl +Total Standard Deviation in ln(k): 11.42580783512062""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_N-3R->F_N-3ClHO->Cl +Total Standard Deviation in ln(k): 11.42580783512062 +""", +) + +entry( + index = 9, + label = "Root_Ext-3R-R_5R!H->C_Ext-5C-R", + kinetics = ArrheniusBM(A=(6.8039e+12,'s^-1'), n=0.472198, w0=(741100,'J/mol'), E0=(24627.2,'J/mol'), Tmin=(300,'K'), Tmax=(3000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-3R-R_5R!H->C_Ext-5C-R',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-3R-R_5R!H->C_Ext-5C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-3R-R_5R!H->C_Ext-5C-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_Ext-3R-R_5R!H->C_Ext-5C-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 10, + label = "Root_Ext-3R-R_5R!H->C_2R!H-u0", + kinetics = ArrheniusBM(A=(1.20441e+16,'s^-1'), n=0.126298, w0=(741100,'J/mol'), E0=(26896.2,'J/mol'), Tmin=(300,'K'), Tmax=(3000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-3R-R_5R!H->C_2R!H-u0',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-3R-R_5R!H->C_2R!H-u0 + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-3R-R_5R!H->C_2R!H-u0 +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_Ext-3R-R_5R!H->C_2R!H-u0 +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 11, + label = "Root_Ext-3R-R_5R!H->C_N-2R!H-u0", + kinetics = ArrheniusBM(A=(9.54823e+14,'s^-1'), n=0.356617, w0=(741100,'J/mol'), E0=(23860.3,'J/mol'), Tmin=(300,'K'), Tmax=(3000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-3R-R_5R!H->C_N-2R!H-u0',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-3R-R_5R!H->C_N-2R!H-u0 + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-3R-R_5R!H->C_N-2R!H-u0 +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_Ext-3R-R_5R!H->C_N-2R!H-u0 +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 12, + label = "Root_N-3R->F_N-3ClHO->Cl_2R!H-u0", + kinetics = ArrheniusBM(A=(5.35515e+82,'s^-1'), n=-20.7752, w0=(646867,'J/mol'), E0=(94952.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=6.2408646361924225, var=15.321571089508458, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-3R->F_N-3ClHO->Cl_2R!H-u0',), comment="""BM rule fitted to 3 training reactions at node Root_N-3R->F_N-3ClHO->Cl_2R!H-u0 + Total Standard Deviation in ln(k): 23.527654521747877"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-3R->F_N-3ClHO->Cl_2R!H-u0 +Total Standard Deviation in ln(k): 23.527654521747877""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_N-3R->F_N-3ClHO->Cl_2R!H-u0 +Total Standard Deviation in ln(k): 23.527654521747877 +""", +) + +entry( + index = 13, + label = "Root_N-3R->F_N-3ClHO->Cl_N-2R!H-u0", + kinetics = ArrheniusBM(A=(8.59528e+12,'s^-1'), n=0.518458, w0=(741100,'J/mol'), E0=(19375.8,'J/mol'), Tmin=(300,'K'), Tmax=(3000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->F_N-3ClHO->Cl_N-2R!H-u0',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->F_N-3ClHO->Cl_N-2R!H-u0 + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->F_N-3ClHO->Cl_N-2R!H-u0 +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-3R->F_N-3ClHO->Cl_N-2R!H-u0 +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 14, + label = "Root_N-3R->F_N-3ClHO->Cl_2R!H-u0_1R!H->C", + kinetics = Arrhenius(A=(2.73627e+11,'s^-1'), n=0.349755, Ea=(9.42179,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->F_N-3ClHO->Cl_2R!H-u0_1R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->F_N-3ClHO->Cl_2R!H-u0_1R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->F_N-3ClHO->Cl_2R!H-u0_1R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-3R->F_N-3ClHO->Cl_2R!H-u0_1R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 15, + label = "Root_N-3R->F_N-3ClHO->Cl_2R!H-u0_N-1R!H->C", + kinetics = ArrheniusBM(A=(3.89714e+88,'s^-1'), n=-22.5246, w0=(688150,'J/mol'), E0=(100610,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-7.291464897902951, var=118.70114603009215, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->F_N-3ClHO->Cl_2R!H-u0_N-1R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->F_N-3ClHO->Cl_2R!H-u0_N-1R!H->C + Total Standard Deviation in ln(k): 40.16186336585088"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->F_N-3ClHO->Cl_2R!H-u0_N-1R!H->C +Total Standard Deviation in ln(k): 40.16186336585088""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-3R->F_N-3ClHO->Cl_2R!H-u0_N-1R!H->C +Total Standard Deviation in ln(k): 40.16186336585088 +""", +) + +entry( + index = 16, + label = "Root_N-3R->F_N-3ClHO->Cl_2R!H-u0_N-1R!H->C_1NO->O", + kinetics = Arrhenius(A=(8.67089e+11,'s^-1'), n=0.423598, Ea=(30.5741,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->F_N-3ClHO->Cl_2R!H-u0_N-1R!H->C_1NO->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->F_N-3ClHO->Cl_2R!H-u0_N-1R!H->C_1NO->O + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->F_N-3ClHO->Cl_2R!H-u0_N-1R!H->C_1NO->O +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-3R->F_N-3ClHO->Cl_2R!H-u0_N-1R!H->C_1NO->O +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 17, + label = "Root_N-3R->F_N-3ClHO->Cl_2R!H-u0_N-1R!H->C_N-1NO->O", + kinetics = Arrhenius(A=(4.01353e+10,'s^-1'), n=0.395823, Ea=(4.40595,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->F_N-3ClHO->Cl_2R!H-u0_N-1R!H->C_N-1NO->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->F_N-3ClHO->Cl_2R!H-u0_N-1R!H->C_N-1NO->O + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->F_N-3ClHO->Cl_2R!H-u0_N-1R!H->C_N-1NO->O +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-3R->F_N-3ClHO->Cl_2R!H-u0_N-1R!H->C_N-1NO->O +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + diff --git a/input/kinetics/families/1,2_Elimination_LiR/training/dictionary.txt b/input/kinetics/families/1,2_Elimination_LiR/training/dictionary.txt new file mode 100644 index 0000000000..7e2636ee93 --- /dev/null +++ b/input/kinetics/families/1,2_Elimination_LiR/training/dictionary.txt @@ -0,0 +1,172 @@ +CH2LiO2 +multiplicity 2 +1 *3 O u0 p2 c0 {3,S} {6,S} +2 *1 O u0 p2 c0 {3,S} {4,S} +3 *2 C u1 p0 c0 {1,S} {2,S} {5,S} +4 *4 Li u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} + +CHO +multiplicity 2 +1 *1 O u0 p2 c0 {2,D} +2 *2 C u1 p0 c0 {1,D} {3,S} +3 H u0 p0 c0 {2,S} + +HLiO +1 *3 O u0 p2 c0 {2,S} {3,S} +2 *4 Li u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +C3H4LiO3 +multiplicity 2 +1 *3 O u0 p2 c0 {4,S} {6,S} +2 *1 O u0 p2 c0 {6,S} {7,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +5 C u1 p0 c0 {4,S} {10,S} {11,S} +6 *2 C u0 p0 c0 {1,S} {2,S} {3,D} +7 *4 Li u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} + +CO2 +1 *1 O u0 p2 c0 {3,D} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,D} {2,D} + +C2H4LiO +multiplicity 2 +1 *3 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u1 p0 c0 {2,S} {7,S} {8,S} +4 *4 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +C2H3LiO3 +1 *3 O u0 p2 c0 {4,S} {5,S} +2 *1 O u0 p2 c0 {5,S} {6,S} +3 O u0 p2 c0 {5,D} +4 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +5 *2 C u0 p0 c0 {1,S} {2,S} {3,D} +6 *4 Li u0 p0 c0 {2,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} + +CH3LiO +1 *3 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 *4 Li u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +CH3LiO2 +1 *1 O u0 p2 c0 {3,S} {4,S} +2 *3 O u0 p2 c0 {3,S} {7,S} +3 *2 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +4 *4 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} + +CH2O +1 *1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + +CH2FLiO +1 *3 F u0 p3 c0 {3,S} +2 *1 O u0 p2 c0 {3,S} {4,S} +3 *2 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +4 *4 Li u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} + +FLi +1 *3 F u0 p3 c0 {2,S} +2 *4 Li u0 p0 c0 {1,S} + +CH2ClLiO +1 *3 Cl u0 p3 c0 {3,S} +2 *1 O u0 p2 c0 {3,S} {4,S} +3 *2 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +4 *4 Li u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} + +ClLi +1 *3 Cl u0 p3 c0 {2,S} +2 *4 Li u0 p0 c0 {1,S} + +Li2O +1 *3 O u0 p2 c0 {2,S} {3,S} +2 Li u0 p0 c0 {1,S} +3 *4 Li u0 p0 c0 {1,S} + +CH2Li2O2 +1 *1 O u0 p2 c0 {3,S} {5,S} +2 *3 O u0 p2 c0 {3,S} {4,S} +3 *2 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +4 Li u0 p0 c0 {2,S} +5 *4 Li u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +C2H5Li +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *4 Li u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *3 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +C2H4 +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +HLi +1 *4 Li u0 p0 c0 {2,S} +2 *3 H u0 p0 c0 {1,S} + +CH4LiN +1 *1 N u0 p1 c0 {2,S} {3,S} {7,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 *4 Li u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {1,S} + +CH3N +1 *1 N u0 p1 c0 {2,D} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} + +C2H4LiO2 +multiplicity 2 +1 *3 O u0 p2 c0 {3,S} {4,S} +2 *1 O u0 p2 c0 {4,S} {5,S} +3 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +4 *2 C u1 p0 c0 {1,S} {2,S} {9,S} +5 *4 Li u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} + diff --git a/input/kinetics/families/1,2_Elimination_LiR/training/reactions.py b/input/kinetics/families/1,2_Elimination_LiR/training/reactions.py new file mode 100644 index 0000000000..7fa69265be --- /dev/null +++ b/input/kinetics/families/1,2_Elimination_LiR/training/reactions.py @@ -0,0 +1,392 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "1,2_Elimination_LiR" +shortDesc = "Reaction kinetics used to generate rate rules" +longDesc = """ +Put kinetic parameters for specific reactions in this file to use as a +training set for generating rate rules to populate this kinetics family. +""" +entry( + index = 0, + label = "CH2LiO2 <=> CHO + HLiO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8.59528e+12,'s^-1'), n=0.518458, Ea=(46.6821,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=0.7137053723954238,B=2.3116450623393274,E=-0.028001584137479975,L=6.399784910596449,A=1.0368467911904864,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryKinetics +Original entry: [Li]O[CH]O <=> O=[CH] + [Li]O +TS method summary for TS3 in [Li]O[CH]O <=> O=[CH] + [Li]O: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +Li 2.87424500 0.73974100 0.09129300 +O 1.75669700 -0.86642000 0.56373200 +C 2.58297500 -1.53104300 1.11098800 +O 4.34504900 0.32811600 0.72907500 +H 3.18306800 -1.22575300 1.99446700 +H 5.29067900 0.34100400 0.85554700 + + +No rotors considered for this TS. +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 1999.2439277651972 J/mol +""", +) + +entry( + index = 1, + label = "C3H4LiO3 <=> CO2 + C2H4LiO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.8039e+12,'s^-1'), n=0.472198, Ea=(80.6393,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.697605152955986,B=2.4862812293190593,E=-4.1974148204255775,L=2.872587466227873,A=0.9296666032597313,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryKinetics +Original entry: [Li]OC(=O)OC[CH2] <=> [Li]OC[CH2] + O=C=O +TS method summary for TS5 in [Li]OC(=O)OC[CH2] <=> [Li]OC[CH2] + O=C=O: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +Li -0.96701700 -1.13824900 -0.15895200 +O -2.46633000 -0.36661300 0.95261900 +C -2.69790600 0.67181500 1.43609500 +O -2.94565100 1.68669600 1.92040500 +O 0.40069800 -0.49898400 -0.72233300 +C 1.57073700 0.05670900 -1.18237000 +C 2.36317900 0.78094900 -0.14406400 +H 3.22407400 1.38251500 -0.42071200 +H 1.38606500 0.76055700 -2.02340400 +H 2.23211500 -0.72124600 -1.63365600 +H 2.17387800 0.59315200 0.90679500 + +1D rotors: +* Invalidated! pivots: [5, 6], dihedral: [1, 5, 6, 7], invalidation reason: Could not read energies +pivots: [6, 7], dihedral: [5, 6, 7, 8], rotor symmetry: 6, max scan energy: 2.96 kJ/mol +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 2756.9521557186627 J/mol +""", +) + +entry( + index = 2, + label = "C2H3LiO3 <=> CO2 + CH3LiO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.20441e+16,'s^-1'), n=0.126298, Ea=(88.7875,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryKinetics +Original entry: [Li]OC(=O)OC <=> [Li]OC + O=C=O +TS method summary for TS6 in [Li]OC(=O)OC <=> [Li]OC + O=C=O: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 1 + +Optimized TS geometry: +Li 5.04185400 -0.21852400 -0.03835700 +O 3.25247800 -1.11583300 -0.33860900 +C 2.36548400 -0.96686600 -1.08434100 +O 1.48076300 -0.83623400 -1.81011400 +O 5.78339200 1.00550600 -0.77059600 +C 6.45425100 2.04955800 -1.36939800 +H 6.65054600 1.86707100 -2.44274400 +H 7.43841500 2.24421200 -0.90374600 +H 5.89254200 3.00108300 -1.31473500 + +1D rotors: +pivots: [5, 6], dihedral: [1, 5, 6, 7], rotor symmetry: 1, max scan energy: 0.04 kJ/mol (set as a FreeRotor) +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p) +""", +) + +entry( + index = 3, + label = "CH3LiO2 <=> CH2O + HLiO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8.67089e+11,'s^-1'), n=0.423598, Ea=(30.5741,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=-0.3926746359480871,B=2.430874130082185,E=1.0969664301003625,L=5.26139300991494,A=1.5271891998852951,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryKinetics +Original entry: [Li]OCO <=> [Li]O + C=O +TS method summary for TS1 in [Li]OCO <=> [Li]O + C=O: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +Li -0.78877200 1.23956200 0.07241700 +O 1.16034300 1.22721100 0.06023400 +C 1.39171400 0.02905600 0.10137600 +O -1.23386700 -0.34577400 -0.14916500 +H 2.09301700 -0.42740500 -0.61722300 +H 0.93534900 -0.62824800 0.84977000 +H -1.80092200 -1.09439000 -0.31740600 + + +No rotors considered for this TS. +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 2852.7605391591824 J/mol +""", +) + +entry( + index = 4, + label = "CH2FLiO <=> CH2O + FLi", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.47928e+13,'s^-1'), n=0.0523532, Ea=(1.77399,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=0.2544775378071295,B=3.8435703486608483,E=0.6208281974105191,L=9.542895814948176,A=0.874941113523824,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryKinetics +Original entry: [Li]OCF <=> [Li]F + C=O +TS method summary for TS8 in [Li]OCF <=> [Li]F + C=O: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +Li 0.73637500 -1.17722200 0.05547000 +O -1.11732500 -0.58062100 -0.02059700 +C -0.94937700 0.62629300 0.04611900 +F 1.57678000 0.22561600 -0.04626600 +H -0.44153100 1.10232800 0.89325700 +H -1.33358500 1.29011400 -0.74570300 + + +No rotors considered for this TS. +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 2167.4878926153538 J/mol +""", +) + +entry( + index = 5, + label = "CH2ClLiO <=> CH2O + ClLi", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.03509e+13,'s^-1'), n=-0.00858289, Ea=(0.072948,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.49973283735009,B=-1.363801515776159,E=11.671483182052631,L=9.85481016575309,A=1.7632374622781073,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryKinetics +Original entry: [Li]OCCl <=> [Li]Cl + C=O +TS method summary for TS9 in [Li]OCCl <=> [Li]Cl + C=O: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +Li -0.00585826 -1.37546289 0.07580004 +O -1.70390800 -0.51267720 -0.03767821 +C -1.46459925 0.68381718 0.02582362 +Cl 1.51931730 0.06620772 0.01568653 +H -1.66736974 1.34639439 -0.82976904 +H -1.07809033 1.15217907 0.94055248 + +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 5], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. +ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvpused COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 3473.2666466033193 J/mol +""", +) + +entry( + index = 6, + label = "Li2O + CH2O <=> CH2Li2O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(60668.5,'cm^3/(mol*s)'), n=2.48558, Ea=(-44.9325,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=-6.237601960913579,B=9.474105452618263,E=1.6329134231750524,L=15.17499274807221,A=3.5783211118513525,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryKinetics +Original entry: [Li]O[Li] + O=C <=> [Li]OCO[Li] +TS method summary for TS7 in [Li]O[Li] + O=C <=> [Li]OCO[Li]: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 2, TS optical isomers: 1 + +Optimized TS geometry: +Li 5.26122200 -2.16488900 -1.43635000 +O 4.16581000 -1.00650700 -0.36650500 +C 3.47523600 -0.27668500 0.30751600 +O 6.20422100 -3.16227700 -2.35757800 +Li 7.12770800 -4.13885600 -3.25991800 +H 3.91701800 0.40191100 1.05639300 +H 2.37777900 -0.26233900 0.19860600 + + +No rotors considered for this TS. +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 6992.493889350707 J/mol +""", +) + +entry( + index = 7, + label = "C2H5Li <=> C2H4 + HLi", + degeneracy = 3.0, + kinetics = Arrhenius(A=(8.20882e+11,'s^-1'), n=0.349755, Ea=(9.42179,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.7309852404322288,B=2.3232904077453425,E=0.8831500260776306,L=9.72969334125182,A=0.8794516433866466,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryKinetics +Original entry: [Li]CC <=> C=C + [Li][H] +TS method summary for TS1 in [Li]CC <=> C=C + [Li][H]: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +Li 2.61403700 1.76672400 -0.70523200 +C 3.74739900 0.26828100 -0.29006800 +C 3.52138200 0.70505900 1.17932700 +H 4.80154100 0.39826200 -0.56515800 +H 3.51666300 -0.79317000 -0.40677400 +H 3.24455300 1.78628400 1.30105800 +H 4.38360300 0.59677300 1.85446400 +H 2.69158000 0.15525900 1.63951800 + +1D rotors: +* Invalidated! pivots: [1, 2], dihedral: [4, 1, 2, 6], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 2061.526158269488 J/mol +""", +) + +entry( + index = 8, + label = "CH4LiN <=> CH3N + HLi", + degeneracy = 3.0, + kinetics = Arrhenius(A=(1.20406e+11,'s^-1'), n=0.395823, Ea=(4.40595,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.708205772421329,B=2.5356143801240445,E=0.23679859997568953,L=9.472880397262012,A=1.0783864304846873,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryKinetics +Original entry: [Li]NC <=> N=C + [Li][H] +TS method summary for TS3 in [Li]NC <=> N=C + [Li][H]: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 1 + +Optimized TS geometry: +Li 1.98746585 -0.52738947 -0.00361624 +N 0.45147254 0.30262629 0.00522525 +C -0.92611851 -0.15975163 0.00259877 +H 0.43824316 1.31338637 0.01447592 +H -1.17387633 -0.78335004 0.87699274 +H -1.17511304 -0.76926072 -0.88130944 +H -1.65482009 0.66025357 0.00967177 + +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 5], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. +ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvpused COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 2139.3398223085746 J/mol +""", +) + +entry( + index = 9, + label = "C2H4LiO2 <=> CHO + CH3LiO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.54823e+14,'s^-1'), n=0.356617, Ea=(65.3953,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryKinetics +Original entry: [Li]O[CH]OC <=> O=[CH] + [Li]OC +TS method summary for TS4 in [Li]O[CH]OC <=> O=[CH] + [Li]OC: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 1 + +Optimized TS geometry: +Li 3.11938200 0.00580200 2.75259500 +O 1.62524600 -0.33884700 1.46544000 +C 1.40627800 -0.20972400 0.31263200 +O 4.61316700 0.60600100 2.66739200 +C 5.89388500 1.11128900 2.64427900 +H 2.12421500 0.21023400 -0.43421800 +H 6.36930700 1.11127900 3.64324000 +H 5.93134700 2.15747800 2.28506200 +H 6.56678700 0.53303700 1.98263000 + +1D rotors: +pivots: [4, 5], dihedral: [1, 4, 5, 7], rotor symmetry: 1, max scan energy: 0.04 kJ/mol (set as a FreeRotor) +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p) +""", +) + diff --git a/input/kinetics/families/1,2_Intra_Elimination_LiR/groups.py b/input/kinetics/families/1,2_Intra_Elimination_LiR/groups.py new file mode 100644 index 0000000000..c88ccae497 --- /dev/null +++ b/input/kinetics/families/1,2_Intra_Elimination_LiR/groups.py @@ -0,0 +1,115 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "1,2_Intra_Elimination_LiR/groups" +shortDesc = "" +longDesc = """ + +""" + +template(reactants=["Root"], products=["YJ"], ownReverse=False) + +reverse = "1,2_Intra_Elimination_LiR_reverse" +reversible = True + +reactantNum = 1 + +productNum = 1 + +autoGenerated = True + +recipe(actions=[ + ['BREAK_BOND', '*1', 1, '*4'], + ['BREAK_BOND', '*2', 1, '*3'], + ['FORM_BOND', '*3', 1, '*4'], + ['CHANGE_BOND', '*1', 1, '*2'], +]) + +entry( + index = 0, + label = "Root", + group = +""" +1 *1 R!H u[0,1] {2,[S,D,B]} {4,S} +2 *2 R!H u[0,1] r1 {1,[S,D,B]} {3,S} +3 *3 R u[0,1] r1 {2,S} +4 *4 Li u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 1, + label = "Root_Ext-3R-R_Ext-5R!H-R_Ext-5R!H-R_Ext-3R-R", + group = +""" +1 *1 O u[0,1] {2,[S,D,B]} {4,S} +2 *2 C u[0,1] r1 {1,[S,D,B]} {3,S} {5,[S,D,T,B,Q]} +3 *3 O u[0,1] r1 {2,S} {7,[S,D,T,B,Q]} +4 *4 Li u0 {1,S} +5 R!H ux {2,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +6 C ux {5,[S,D,T,B,Q]} +7 C ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 2, + label = "Root_Ext-3R-R_Ext-5R!H-R_Ext-5R!H-R_Ext-3R-R_Ext-6R!H-R", + group = +""" +1 *1 O u[0,1] {2,[S,D,B]} {4,S} +2 *2 C u[0,1] r1 {1,[S,D,B]} {3,S} {5,S} +3 *3 O u[0,1] r1 {2,S} {7,S} +4 *4 Li u0 {1,S} +5 R!H u0 r1 {2,S} {6,[S,D,T,B,Q]} +6 C ux r1 {5,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} +7 C u0 r1 {3,S} +8 R!H ux {6,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 3, + label = "Root_Ext-3R-R_Ext-5R!H-R_Ext-5R!H-R_Ext-3R-R_2R!H-u0", + group = +""" +1 *1 O u[0,1] {2,[S,D,B]} {4,S} +2 *2 C u0 r1 {1,[S,D,B]} {3,S} {5,[S,D,T,B,Q]} +3 *3 O u[0,1] r1 {2,S} {7,[S,D,T,B,Q]} +4 *4 Li u0 {1,S} +5 R!H ux r1 {2,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +6 C ux r1 {5,[S,D,T,B,Q]} +7 C ux r1 {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 4, + label = "Root_Ext-3R-R_Ext-5R!H-R_Ext-5R!H-R_Ext-3R-R_N-2R!H-u0", + group = +""" +1 *1 O u[0,1] {2,[S,D,B]} {4,S} +2 *2 C u1 r1 {1,[S,D,B]} {3,S} {5,[S,D,T,B,Q]} +3 *3 O u[0,1] r1 {2,S} {7,[S,D,T,B,Q]} +4 *4 Li u0 {1,S} +5 R!H ux r1 {2,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +6 C ux r1 {5,[S,D,T,B,Q]} +7 C ux r1 {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +tree( +""" +L1: Root + L2: Root_Ext-3R-R_Ext-5R!H-R_Ext-5R!H-R_Ext-3R-R + L3: Root_Ext-3R-R_Ext-5R!H-R_Ext-5R!H-R_Ext-3R-R_Ext-6R!H-R + L3: Root_Ext-3R-R_Ext-5R!H-R_Ext-5R!H-R_Ext-3R-R_2R!H-u0 + L3: Root_Ext-3R-R_Ext-5R!H-R_Ext-5R!H-R_Ext-3R-R_N-2R!H-u0 +""" +) + diff --git a/input/kinetics/families/1,2_Intra_Elimination_LiR/rules.py b/input/kinetics/families/1,2_Intra_Elimination_LiR/rules.py new file mode 100644 index 0000000000..9fd9983b09 --- /dev/null +++ b/input/kinetics/families/1,2_Intra_Elimination_LiR/rules.py @@ -0,0 +1,83 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "1,2_Intra_Elimination_LiR/rules" +shortDesc = "" +longDesc = """ + +""" +entry( + index = 1, + label = "Root", + kinetics = ArrheniusBM(A=(6.42031e+27,'s^-1'), n=-3.90391, w0=(741100,'J/mol'), E0=(69929.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16499692467391203, var=3.733835948653539, Tref=1000.0, N=4, data_mean=0.0, correlation='Root',), comment="""BM rule fitted to 4 training reactions at node Root + Total Standard Deviation in ln(k): 4.288342043643909"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root +Total Standard Deviation in ln(k): 4.288342043643909""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root +Total Standard Deviation in ln(k): 4.288342043643909 +""", +) + +entry( + index = 2, + label = "Root_Ext-3R-R_Ext-5R!H-R_Ext-5R!H-R_Ext-3R-R", + kinetics = ArrheniusBM(A=(1.84651e+28,'s^-1'), n=-3.88359, w0=(741100,'J/mol'), E0=(78301.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.23079195197825578, var=6.309766423662204, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_Ext-3R-R_Ext-5R!H-R_Ext-5R!H-R_Ext-3R-R',), comment="""BM rule fitted to 3 training reactions at node Root_Ext-3R-R_Ext-5R!H-R_Ext-5R!H-R_Ext-3R-R + Total Standard Deviation in ln(k): 5.615623123573294"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_Ext-3R-R_Ext-5R!H-R_Ext-5R!H-R_Ext-3R-R +Total Standard Deviation in ln(k): 5.615623123573294""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_Ext-3R-R_Ext-5R!H-R_Ext-5R!H-R_Ext-3R-R +Total Standard Deviation in ln(k): 5.615623123573294 +""", +) + +entry( + index = 3, + label = "Root_Ext-3R-R_Ext-5R!H-R_Ext-5R!H-R_Ext-3R-R_Ext-6R!H-R", + kinetics = ArrheniusBM(A=(3.20531e+14,'s^-1'), n=0.219161, w0=(741100,'J/mol'), E0=(39190.5,'J/mol'), Tmin=(300,'K'), Tmax=(3000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-3R-R_Ext-5R!H-R_Ext-5R!H-R_Ext-3R-R_Ext-6R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-3R-R_Ext-5R!H-R_Ext-5R!H-R_Ext-3R-R_Ext-6R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-3R-R_Ext-5R!H-R_Ext-5R!H-R_Ext-3R-R_Ext-6R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_Ext-3R-R_Ext-5R!H-R_Ext-5R!H-R_Ext-3R-R_Ext-6R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 4, + label = "Root_Ext-3R-R_Ext-5R!H-R_Ext-5R!H-R_Ext-3R-R_2R!H-u0", + kinetics = ArrheniusBM(A=(3.92231e+16,'s^-1'), n=-0.357468, w0=(741100,'J/mol'), E0=(73987.2,'J/mol'), Tmin=(300,'K'), Tmax=(3000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-3R-R_Ext-5R!H-R_Ext-5R!H-R_Ext-3R-R_2R!H-u0',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-3R-R_Ext-5R!H-R_Ext-5R!H-R_Ext-3R-R_2R!H-u0 + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-3R-R_Ext-5R!H-R_Ext-5R!H-R_Ext-3R-R_2R!H-u0 +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_Ext-3R-R_Ext-5R!H-R_Ext-5R!H-R_Ext-3R-R_2R!H-u0 +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 5, + label = "Root_Ext-3R-R_Ext-5R!H-R_Ext-5R!H-R_Ext-3R-R_N-2R!H-u0", + kinetics = ArrheniusBM(A=(2.28642e+17,'s^-1'), n=-0.785762, w0=(741100,'J/mol'), E0=(37715.9,'J/mol'), Tmin=(300,'K'), Tmax=(3000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-3R-R_Ext-5R!H-R_Ext-5R!H-R_Ext-3R-R_N-2R!H-u0',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-3R-R_Ext-5R!H-R_Ext-5R!H-R_Ext-3R-R_N-2R!H-u0 + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-3R-R_Ext-5R!H-R_Ext-5R!H-R_Ext-3R-R_N-2R!H-u0 +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_Ext-3R-R_Ext-5R!H-R_Ext-5R!H-R_Ext-3R-R_N-2R!H-u0 +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + diff --git a/input/kinetics/families/1,2_Intra_Elimination_LiR/training/dictionary.txt b/input/kinetics/families/1,2_Intra_Elimination_LiR/training/dictionary.txt new file mode 100644 index 0000000000..07ef6fdb19 --- /dev/null +++ b/input/kinetics/families/1,2_Intra_Elimination_LiR/training/dictionary.txt @@ -0,0 +1,124 @@ +C3H4LiO3 +multiplicity 2 +1 *3 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {5,S} {6,S} +3 *1 O u0 p2 c0 {6,S} {7,S} +4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +5 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +6 *2 C u1 p0 c0 {1,S} {2,S} {3,S} +7 *4 Li u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} + +C3H4LiO3-2 +multiplicity 2 +1 O u0 p2 c0 {4,S} {6,S} +2 *3 O u0 p2 c0 {5,S} {7,S} +3 *1 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +5 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +6 *2 C u1 p0 c0 {1,S} {3,D} +7 *4 Li u0 p0 c0 {2,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +C3H5LiO2 +1 *3 O u0 p2 c0 {4,S} {5,S} +2 *1 O u0 p2 c0 {4,S} {6,S} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 *2 C u0 p0 c0 {1,S} {2,S} {3,S} {9,S} +5 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +6 *4 Li u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} + +C3H5LiO2-2 +1 *3 O u0 p2 c0 {4,S} {6,S} +2 *1 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +5 *2 C u0 p0 c0 {2,D} {3,S} {11,S} +6 *4 Li u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} + +C4H7LiO2 +1 *3 O u0 p2 c0 {5,S} {6,S} +2 *1 O u0 p2 c0 {5,S} {7,S} +3 C u0 p0 c0 {4,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {3,S} {6,S} {8,S} {9,S} +5 *2 C u0 p0 c0 {1,S} {2,S} {3,S} {12,S} +6 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} +7 *4 Li u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} + +C4H7LiO2-2 +1 *3 O u0 p2 c0 {5,S} {7,S} +2 *1 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {3,S} {6,S} {10,S} {11,S} +5 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} +6 *2 C u0 p0 c0 {2,D} {4,S} {14,S} +7 *4 Li u0 p0 c0 {1,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} + +C5H9LiO2 +1 *3 O u0 p2 c0 {6,S} {7,S} +2 *1 O u0 p2 c0 {6,S} {8,S} +3 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} +4 C u0 p0 c0 {3,S} {6,S} {13,S} {14,S} +5 C u0 p0 c0 {3,S} {7,S} {9,S} {10,S} +6 *2 C u0 p0 c0 {1,S} {2,S} {4,S} {15,S} +7 C u0 p0 c0 {1,S} {5,S} {16,S} {17,S} +8 *4 Li u0 p0 c0 {2,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} + +C5H9LiO2-2 +1 *3 O u0 p2 c0 {6,S} {8,S} +2 *1 O u0 p2 c0 {7,D} +3 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} +4 C u0 p0 c0 {3,S} {6,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {7,S} {13,S} {14,S} +6 C u0 p0 c0 {1,S} {4,S} {15,S} {16,S} +7 *2 C u0 p0 c0 {2,D} {5,S} {17,S} +8 *4 Li u0 p0 c0 {1,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} + diff --git a/input/kinetics/families/1,2_Intra_Elimination_LiR/training/reactions.py b/input/kinetics/families/1,2_Intra_Elimination_LiR/training/reactions.py new file mode 100644 index 0000000000..f31f49e118 --- /dev/null +++ b/input/kinetics/families/1,2_Intra_Elimination_LiR/training/reactions.py @@ -0,0 +1,203 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "1,2_Intra_Elimination_LiR" +shortDesc = "Reaction kinetics used to generate rate rules" +longDesc = """ +Put kinetic parameters for specific reactions in this file to use as a +training set for generating rate rules to populate this kinetics family. +""" +entry( + index = 0, + label = "C3H4LiO3 <=> C3H4LiO3-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(4.57285e+17,'s^-1'), n=-0.785762, Ea=(69.0722,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=3.0810004035910854,B=2.1395342731524263,E=1.574243739442836,L=12.72791320115644,A=0.4805246849919219,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryKinetics +Original entry: [Li]O[C]1OCCO1 <=> [Li]OCCO[C]=O +TS method summary for TS2 in [Li]O[C]1OCCO1 <=> [Li]OCCO[C]=O: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +O 2.59867100 -0.18728600 -1.35132100 +C 1.56185200 0.17450300 -0.90257500 +O 1.11484400 0.02288600 0.33185500 +C -0.23857200 0.51166800 0.61927300 +C -1.32472800 -0.56246600 0.36870000 +O -2.30958000 -0.11570300 -0.47987400 +Li -3.43222200 0.30055100 -1.54626500 +H -0.43948800 1.37473300 -0.01534500 +H -0.17835100 0.82215200 1.66217400 +H -1.74337700 -0.86314000 1.34516400 +H -0.80689900 -1.45309200 -0.02768100 + +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 38.37 kJ/mol +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 11.02 kJ/mol +* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason: Could not read energies +pivots: [5, 6], dihedral: [4, 5, 6, 7], rotor symmetry: 1, max scan energy: 0.22 kJ/mol (set as a FreeRotor) +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 1716.0525411150861 J/mol +""", +) + +entry( + index = 1, + label = "C3H5LiO2 <=> C3H5LiO2-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.22949e+12,'s^-1'), n=0.0425752, Ea=(-0.0643594,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.6463081864477556,B=1.3642592064572354,E=2.83101426768693,L=6.499926586799369,A=1.3639449338060428,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryKinetics +Original entry: [Li]OC1OCC1 <=> O=CCCO[Li] +TS method summary for TS7 in [Li]OC1OCC1 <=> O=CCCO[Li]: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +Li -1.13093225 -1.47782476 -0.52938465 +O -1.71415457 0.21718059 -0.13786126 +C -0.60832813 0.42268843 0.42486000 +O 0.44495341 -1.09247544 0.19796183 +C 1.46777571 -0.14965544 -0.03324304 +C 0.58784040 1.07473776 -0.26303306 +H -0.57618074 0.46549170 1.52547654 +H 2.11736192 -0.42023494 -0.87312379 +H 2.10541851 -0.03741197 0.85335523 +H 0.35290002 1.23671989 -1.31600879 +H 0.90847788 2.01537435 0.18857794 + +1D rotors: +* Invalidated! pivots: [3, 6], dihedral: [2, 3, 6, 5], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molTwo consecutive points are inconsistent by more than 0.39 kJ/mol +* Invalidated! pivots: [4, 5], dihedral: [1, 4, 5, 6], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. +* Invalidated! pivots: [5, 6], dihedral: [4, 5, 6, 3], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. +ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvpused COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 383.9871972817142 J/mol +""", +) + +entry( + index = 2, + label = "C4H7LiO2 <=> C4H7LiO2-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.92231e+16,'s^-1'), n=-0.357468, Ea=(90.256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.8258378208381454,B=2.5221250810295626,E=1.614714374506913,L=12.761980701907916,A=0.608203513102231,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryKinetics +Original entry: [Li]OC1OCCC1 <=> O=CCCCO[Li] +TS method summary for TS5 in [Li]OC1OCCC1 <=> O=CCCCO[Li]: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +Li 2.22951500 -8.28055600 1.65539800 +O 0.68519100 -2.60872700 -1.25971800 +C 1.79766000 -3.06680400 -1.37724100 +O 3.01142700 -7.05534000 0.98825700 +C 3.68295800 -5.99093900 0.43042200 +C 2.84010400 -5.23936600 -0.64613300 +C 2.57331200 -3.76228300 -0.29332800 +H 2.31835000 -3.00937400 -2.36068900 +H 4.62637300 -6.32192200 -0.04005100 +H 3.97620800 -5.26015300 1.20678500 +H 1.88728800 -5.76856000 -0.73282900 +H 3.32837000 -5.29792800 -1.62623300 +H 3.53476000 -3.24110100 -0.18547300 +H 2.02723700 -3.67881900 0.64973300 + +1D rotors: +pivots: [3, 7], dihedral: [2, 3, 7, 6], rotor symmetry: 1, max scan energy: 7.20 kJ/mol +* Invalidated! pivots: [4, 5], dihedral: [1, 4, 5, 6], invalidation reason: Could not read energies +* Invalidated! pivots: [5, 6], dihedral: [4, 5, 6, 7], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. +pivots: [6, 7], dihedral: [5, 6, 7, 3], rotor symmetry: 1, max scan energy: 25.95 kJ/mol +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 1791.841785505636 J/mol +""", +) + +entry( + index = 3, + label = "C5H9LiO2 <=> C5H9LiO2-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.20531e+14,'s^-1'), n=0.219161, Ea=(98.9886,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.959149780060317,B=2.5380295864101,E=2.0257428425399984,L=13.738628302899908,A=0.411629130549155,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryKinetics +Original entry: [Li]OC1OCCCC1 <=> O=CCCCCO[Li] +TS method summary for TS6 in [Li]OC1OCCCC1 <=> O=CCCCCO[Li]: +Methods that successfully generated a TS guess: +user guess 0,user guess 1, +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +Li -2.20746100 -3.36971300 -3.70952100 +O 1.25187300 1.95405300 -1.04632200 +C 1.04640200 0.88280800 -1.56571700 +O -0.61905500 -3.34540100 -3.52965300 +C 0.75057700 -3.40515400 -3.37372500 +C 1.33014800 -2.18325400 -2.63924900 +C 1.17117900 -0.87493200 -3.42052900 +C 1.82427700 0.33951000 -2.74581800 +H 0.23182200 0.22912600 -1.18197300 +H 1.26013900 -3.48345200 -4.35441500 +H 1.04873000 -4.30660500 -2.80769200 +H 2.39940800 -2.39734300 -2.50177400 +H 0.89693800 -2.08083500 -1.63590000 +H 0.10876700 -0.72003200 -3.63956100 +H 1.66878000 -0.97713400 -4.39144100 +H 1.96556900 1.17143800 -3.44430700 +H 2.82865100 0.08557500 -2.37989200 + +1D rotors: +* Invalidated! pivots: [3, 8], dihedral: [2, 3, 8, 7], invalidation reason: +* Invalidated! pivots: [4, 5], dihedral: [1, 4, 5, 6], invalidation reason: +* Invalidated! pivots: [5, 6], dihedral: [4, 5, 6, 7], invalidation reason: +* Invalidated! pivots: [6, 7], dihedral: [5, 6, 7, 8], invalidation reason: Another conformer for TS6 exists which is 7.66 kJ/mol lower. +* Invalidated! pivots: [7, 8], dihedral: [6, 7, 8, 3], invalidation reason: +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 1729.1474107981676 J/mol +""", +) + diff --git a/input/kinetics/families/Cation_Addition_MultipleBond/groups.py b/input/kinetics/families/Cation_Addition_MultipleBond/groups.py new file mode 100644 index 0000000000..710c186fbd --- /dev/null +++ b/input/kinetics/families/Cation_Addition_MultipleBond/groups.py @@ -0,0 +1,115 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Cation_Addition_MultipleBond/groups" +shortDesc = "" +longDesc = """ + +""" + +template(reactants=["Root"], products=["RJ_R_Y"], ownReverse=False) + +reverse = "Cation_Beta_Scission" +reversible = True + +reactantNum = 2 + +productNum = 1 + +autoGenerated = True + +allowChargedSpecies = True + +electrons = -1 + +recipe(actions=[ + ['GAIN_RADICAL', '*2', 1], + ['FORM_BOND', '*1', 1, '*3'], + ['CHANGE_BOND', '*1', -1, '*2'], + ['LOSE_CHARGE', '*3', 1], +]) + +entry( + index = 0, + label = "Root", + group = +""" +1 *1 R!H u0 {2,[B,D,T]} +2 *2 R!H u0 {1,[B,D,T]} +3 *3 Li u0 p0 c+1 +""", + kinetics = None, +) + +entry( + index = 1, + label = "Root_1R!H->N", + group = +""" +1 *1 N u0 r0 {2,D} +2 *2 C u0 {1,D} +3 *3 Li u0 p0 c+1 r0 +""", + kinetics = None, +) + +entry( + index = 2, + label = "Root_N-1R!H->N", + group = +""" +1 *1 O u0 {2,[B,D,T]} +2 *2 C u0 {1,[B,D,T]} +3 *3 Li u0 p0 c+1 +""", + kinetics = None, +) + +entry( + index = 3, + label = "Root_N-1R!H->N_2R!H-inRing", + group = +""" +1 *1 O u0 {2,[B,D,T]} +2 *2 C u0 r1 {1,[B,D,T]} +3 *3 Li u0 p0 c+1 +""", + kinetics = None, +) + +entry( + index = 4, + label = "Root_N-1R!H->N_N-2R!H-inRing", + group = +""" +1 *1 O u0 {2,[B,D,T]} +2 *2 C u0 r0 {1,[B,D,T]} +3 *3 Li u0 p0 c+1 +""", + kinetics = None, +) + +tree( +""" +L1: Root + L2: Root_1R!H->N + L2: Root_N-1R!H->N + L3: Root_N-1R!H->N_2R!H-inRing + L3: Root_N-1R!H->N_N-2R!H-inRing +""" +) + +forbidden( + label = "O2d", + group = +""" +1 *1 O u0 {2,D} +2 *2 O u0 {1,D} +""", + shortDesc = """""", + longDesc = +""" + +""", +) + diff --git a/input/kinetics/families/Cation_Addition_MultipleBond/rules.py b/input/kinetics/families/Cation_Addition_MultipleBond/rules.py new file mode 100644 index 0000000000..b3c615af3d --- /dev/null +++ b/input/kinetics/families/Cation_Addition_MultipleBond/rules.py @@ -0,0 +1,83 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Cation_Addition_MultipleBond/rules" +shortDesc = "" +longDesc = """ + +""" +entry( + index = 1, + label = "Root", + kinetics = ArrheniusChargeTransferBM(A=(4.77752e+08,'m^3/(mol*s)'), n=0.196434, w0=(362933,'J/mol'), E0=(36293.3,'J/mol'), V0=(0,'V'), alpha=0.5, electrons=0, Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.07422928322961901, var=9.529900931242484, Tref=1000.0, N=3, data_mean=0.0, correlation='Root',), comment="""BM rule fitted to 3 training reactions at node Root + Total Standard Deviation in ln(k): 6.3752306998135735"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root +Total Standard Deviation in ln(k): 6.3752306998135735""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root +Total Standard Deviation in ln(k): 6.3752306998135735 +""", +) + +entry( + index = 2, + label = "Root_1R!H->N", + kinetics = ArrheniusChargeTransferBM(A=(16042,'m^3/(mol*s)'), n=1.52384, w0=(306200,'J/mol'), E0=(30620,'J/mol'), V0=(0,'V'), alpha=0.5, electrons=0, Tmin=(300,'K'), Tmax=(3000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->N',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->N + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->N +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->N +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 3, + label = "Root_N-1R!H->N", + kinetics = ArrheniusChargeTransferBM(A=(3.92132e+11,'m^3/(mol*s)'), n=-0.667361, w0=(391300,'J/mol'), E0=(39130,'J/mol'), V0=(0,'V'), alpha=0.5, electrons=0, Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-1.841226598634285, var=51.94290239962386, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R!H->N',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H->N + Total Standard Deviation in ln(k): 19.074608775904846"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R!H->N +Total Standard Deviation in ln(k): 19.074608775904846""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-1R!H->N +Total Standard Deviation in ln(k): 19.074608775904846 +""", +) + +entry( + index = 4, + label = "Root_N-1R!H->N_2R!H-inRing", + kinetics = ArrheniusChargeTransferBM(A=(303.68,'m^3/(mol*s)'), n=1.59181, w0=(391300,'J/mol'), E0=(39130,'J/mol'), V0=(0,'V'), alpha=0.5, electrons=0, Tmin=(300,'K'), Tmax=(3000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->N_2R!H-inRing',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->N_2R!H-inRing + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->N_2R!H-inRing +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R!H->N_2R!H-inRing +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 5, + label = "Root_N-1R!H->N_N-2R!H-inRing", + kinetics = ArrheniusChargeTransferBM(A=(500060,'m^3/(mol*s)'), n=1.50675, w0=(391300,'J/mol'), E0=(39130,'J/mol'), V0=(0,'V'), alpha=0.5, electrons=0, Tmin=(300,'K'), Tmax=(3000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->N_N-2R!H-inRing',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->N_N-2R!H-inRing + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->N_N-2R!H-inRing +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R!H->N_N-2R!H-inRing +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + diff --git a/input/kinetics/families/Cation_Addition_MultipleBond/training/dictionary.txt b/input/kinetics/families/Cation_Addition_MultipleBond/training/dictionary.txt new file mode 100644 index 0000000000..ea32815bae --- /dev/null +++ b/input/kinetics/families/Cation_Addition_MultipleBond/training/dictionary.txt @@ -0,0 +1,59 @@ +CH3N +1 *1 N u0 p1 c0 {2,D} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} + +Li +1 *3 Li u0 p0 c+1 + +CH3LiN +multiplicity 2 +1 *1 N u0 p1 c0 {2,S} {3,S} {6,S} +2 *2 C u1 p0 c0 {1,S} {4,S} {5,S} +3 *3 Li u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} + +CH2O +1 *1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + +CH2LiO +multiplicity 2 +1 *1 O u0 p2 c0 {2,S} {3,S} +2 *2 C u1 p0 c0 {1,S} {4,S} {5,S} +3 *3 Li u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +C3H4O3 +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {5,S} {6,S} +3 *1 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +5 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} +6 *2 C u0 p0 c0 {1,S} {2,S} {3,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} + +C3H4LiO3 +multiplicity 2 +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {5,S} {6,S} +3 *1 O u0 p2 c0 {6,S} {7,S} +4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +5 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +6 *2 C u1 p0 c0 {1,S} {2,S} {3,S} +7 *3 Li u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} + diff --git a/input/kinetics/families/Cation_Addition_MultipleBond/training/reactions.py b/input/kinetics/families/Cation_Addition_MultipleBond/training/reactions.py new file mode 100644 index 0000000000..b3cb543eed --- /dev/null +++ b/input/kinetics/families/Cation_Addition_MultipleBond/training/reactions.py @@ -0,0 +1,48 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Cation_Addition_MultipleBond/training" +shortDesc = "Reaction kinetics used to generate rate rules" +longDesc = """ +Put kinetic parameters for specific reactions in this file to use as a +training set for generating rate rules to populate this kinetics family. +""" +entry( + index = 1, + label = "CH3N + Li <=> CH3LiN", + degeneracy = 1.0, + kinetics = ArrheniusChargeTransfer(A=(1.6042e+10,'cm^3/(mol*s)'), n=1.52384, Ea=(2.76381,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=-2.65419313965326,B=1.2542197583042969,E=-0.21990942778263972,L=-9.14111680402368,A=3.645314481406821,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.04604, dn = +|- 0.00586241, dEa = +|- 0.0335255 kJ/mol"""), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryChargedKinetics +Original entry: [Lip] + N=C <=> [Li]N[CH2] +""", +) + +entry( + index = 2, + label = "CH2O + Li <=> CH2LiO", + degeneracy = 1.0, + kinetics = ArrheniusChargeTransfer(A=(5.0006e+11,'cm^3/(mol*s)'), n=1.50675, Ea=(-0.985354,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=-0.4735938637413528,B=2.67486764340657,E=-5.09678040094995,L=-4.876934525239067,A=3.9944267641274602,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.03252, dn = +|- 0.00416775, dEa = +|- 0.0238342 kJ/mol"""), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryChargedKinetics +Original entry: [Lip] + C=O <=> [Li]O[CH2] +""", +) + +entry( + index = 3, + label = "C3H4O3 + Li <=> C3H4LiO3", + degeneracy = 1.0, + kinetics = ArrheniusChargeTransfer(A=(3.0368e+08,'cm^3/(mol*s)'), n=1.59181, Ea=(-29.6323,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=-2.018725993417632,B=4.93569039446143,E=-4.315782362402726,L=-1.68464261284562,A=3.5698295734222367,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.03673, dn = +|- 0.0046983, dEa = +|- 0.0268683 kJ/mol"""), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryChargedKinetics +Original entry: [Lip] + O=C1OCCO1 <=> [Li]O[C]1OCCO1 +""", +) + diff --git a/input/kinetics/families/Cation_Addition_MultipleBond_Disprop/groups.py b/input/kinetics/families/Cation_Addition_MultipleBond_Disprop/groups.py new file mode 100644 index 0000000000..7312af69ed --- /dev/null +++ b/input/kinetics/families/Cation_Addition_MultipleBond_Disprop/groups.py @@ -0,0 +1,252 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Cation_Addition_MultipleBond_Disprop/groups" +shortDesc = "" +longDesc = """ + +""" + +template(reactants=["Root"], products=["R1", "R2"], ownReverse=False) + +reverse = "Cation_Beta_Scission" +reversible = True + +reactantNum = 2 + +productNum = 2 + +autoGenerated = True + +allowChargedSpecies = True + +electrons = -1 + +recipe(actions=[ + ['LOSE_CHARGE', '*3', 1], + ['CHANGE_BOND', '*1', -1, '*2'], + ['FORM_BOND', '*1', 1, '*3'], + ['BREAK_BOND', '*4', 1, '*5'], + ['CHANGE_BOND', '*5', 1, '*6'], + ['CHANGE_BOND', '*2', 1, '*4'], + ['LOSE_RADICAL', '*6', 1], +]) + +entry( + index = 0, + label = "Root", + group = +""" +1 *4 R!H u0 {2,S} {3,[S,D,B]} +2 *5 R!H u0 {1,S} {4,[S,D,B]} +3 *2 R!H u0 {1,[S,D,B]} {5,[B,D,T]} +4 *6 R!H u1 {2,[S,D,B]} +5 *1 R!H u0 {3,[B,D,T]} +6 *3 Li u0 p0 c+1 +""", + kinetics = None, +) + +entry( + index = 1, + label = "Root_4R!H->C", + group = +""" +1 *4 R!H u0 {2,S} {3,[S,D,B]} +2 *5 R!H u0 {1,S} {4,[S,D,B]} +3 *2 R!H u0 {1,[S,D,B]} {5,[B,D,T]} +4 *6 C u1 {2,[S,D,B]} +5 *1 R!H u0 {3,[B,D,T]} +6 *3 Li u0 p0 c+1 +""", + kinetics = None, +) + +entry( + index = 2, + label = "Root_4R!H->C_2R!H->N", + group = +""" +1 *4 R!H u0 {2,S} {3,[S,D,B]} +2 *5 N u0 {1,S} {4,[S,D,B]} +3 *2 R!H u0 {1,[S,D,B]} {5,[B,D,T]} +4 *6 C u1 {2,[S,D,B]} +5 *1 R!H u0 {3,[B,D,T]} +6 *3 Li u0 p0 c+1 +""", + kinetics = None, +) + +entry( + index = 3, + label = "Root_4R!H->C_N-2R!H->N", + group = +""" +1 *4 R!H u0 {2,S} {3,[S,D,B]} +2 *5 C u0 {1,S} {4,[S,D,B]} +3 *2 R!H u0 {1,[S,D,B]} {5,[B,D,T]} +4 *6 C u1 {2,[S,D,B]} +5 *1 R!H u0 {3,[B,D,T]} +6 *3 Li u0 p0 c+1 +""", + kinetics = None, +) + +entry( + index = 4, + label = "Root_4R!H->C_N-2R!H->N_Ext-3R!H-R", + group = +""" +1 *4 R!H u0 {2,S} {3,[S,D,B]} +2 *5 C u0 {1,S} {4,[S,D,B]} +3 *2 R!H u0 {1,[S,D,B]} {5,D} {7,[S,D,T,B,Q]} +4 *6 C u1 {2,[S,D,B]} +5 *1 O u0 {3,D} +6 *3 Li u0 p0 c+1 +7 O u0 {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 5, + label = "Root_4R!H->C_N-2R!H->N_Ext-3R!H-R_1R!H->O", + group = +""" +1 *4 O u0 {2,S} {3,[S,D,B]} +2 *5 C u0 {1,S} {4,[S,D,B]} +3 *2 C u0 {1,[S,D,B]} {5,D} {7,[S,D,T,B,Q]} +4 *6 C u1 {2,[S,D,B]} +5 *1 O u0 {3,D} +6 *3 Li u0 p0 c+1 +7 O u0 {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 6, + label = "Root_4R!H->C_N-2R!H->N_Ext-3R!H-R_1R!H->O_Ext-7R!H-R_8R!H->C", + group = +""" +1 *4 O u0 {2,S} {3,[S,D,B]} +2 *5 C u0 {1,S} {4,[S,D,B]} +3 *2 C u0 {1,[S,D,B]} {5,D} {7,[S,D,T,B,Q]} +4 *6 C u1 {2,[S,D,B]} +5 *1 O u0 {3,D} +6 *3 Li u0 p0 c+1 +7 O u0 r0 {3,[S,D,T,B,Q]} {8,S} +8 C u0 r0 {7,S} +""", + kinetics = None, +) + +entry( + index = 7, + label = "Root_4R!H->C_N-2R!H->N_Ext-3R!H-R_1R!H->O_Ext-7R!H-R_N-8R!H->C", + group = +""" +1 *4 O u0 {2,S} {3,[S,D,B]} +2 *5 C u0 {1,S} {4,[S,D,B]} +3 *2 C u0 {1,[S,D,B]} {5,D} {7,[S,D,T,B,Q]} +4 *6 C u1 {2,[S,D,B]} +5 *1 O u0 {3,D} +6 *3 Li u0 p0 c+1 +7 O u0 r0 {3,[S,D,T,B,Q]} {8,S} +8 [I,P,Br,Cl,N,Si,S,F,Li,O] u0 r0 {7,S} +""", + kinetics = None, +) + +entry( + index = 8, + label = "Root_4R!H->C_N-2R!H->N_Ext-3R!H-R_N-1R!H->O", + group = +""" +1 *4 C u0 {2,S} {3,[S,D,B]} +2 *5 C u0 {1,S} {4,[S,D,B]} +3 *2 R!H u0 {1,[S,D,B]} {5,D} {7,[S,D,T,B,Q]} +4 *6 C u1 {2,[S,D,B]} +5 *1 O u0 {3,D} +6 *3 Li u0 p0 c+1 +7 O u0 r0 {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 9, + label = "Root_4R!H->C_N-2R!H->N_1R!H->O", + group = +""" +1 *4 O u0 {2,S} {3,[S,D,B]} +2 *5 C u0 {1,S} {4,[S,D,B]} +3 *2 C u0 {1,[S,D,B]} {5,[B,D,T]} +4 *6 C u1 {2,[S,D,B]} +5 *1 R!H u0 {3,[B,D,T]} +6 *3 Li u0 p0 c+1 +""", + kinetics = None, +) + +entry( + index = 10, + label = "Root_4R!H->C_N-2R!H->N_N-1R!H->O", + group = +""" +1 *4 C u0 {2,S} {3,[S,D,B]} +2 *5 C u0 {1,S} {4,[S,D,B]} +3 *2 C u0 {1,[S,D,B]} {5,[B,D,T]} +4 *6 C u1 {2,[S,D,B]} +5 *1 R!H u0 {3,[B,D,T]} +6 *3 Li u0 p0 c+1 +""", + kinetics = None, +) + +entry( + index = 11, + label = "Root_N-4R!H->C", + group = +""" +1 *4 R!H u0 r0 {2,S} {3,S} +2 *5 R!H u0 r0 {1,S} {4,S} +3 *2 R!H u0 r0 {1,S} {5,[B,D,T]} +4 *6 [I,P,Br,Cl,N,Si,S,F,Li,O] u1 r0 {2,S} +5 *1 R!H u0 r0 {3,[B,D,T]} +6 *3 Li u0 p0 c+1 r0 +""", + kinetics = None, +) + +tree( +""" +L1: Root + L2: Root_4R!H->C + L3: Root_4R!H->C_2R!H->N + L3: Root_4R!H->C_N-2R!H->N + L4: Root_4R!H->C_N-2R!H->N_Ext-3R!H-R + L5: Root_4R!H->C_N-2R!H->N_Ext-3R!H-R_1R!H->O + L6: Root_4R!H->C_N-2R!H->N_Ext-3R!H-R_1R!H->O_Ext-7R!H-R_8R!H->C + L6: Root_4R!H->C_N-2R!H->N_Ext-3R!H-R_1R!H->O_Ext-7R!H-R_N-8R!H->C + L5: Root_4R!H->C_N-2R!H->N_Ext-3R!H-R_N-1R!H->O + L4: Root_4R!H->C_N-2R!H->N_1R!H->O + L4: Root_4R!H->C_N-2R!H->N_N-1R!H->O + L2: Root_N-4R!H->C +""" +) + +forbidden( + label = "O2d", + group = +""" +1 *1 O u0 {2,D} +2 *2 O u0 {1,D} +""", + shortDesc = """""", + longDesc = +""" + +""", +) + diff --git a/input/kinetics/families/Cation_Addition_MultipleBond_Disprop/rules.py b/input/kinetics/families/Cation_Addition_MultipleBond_Disprop/rules.py new file mode 100644 index 0000000000..7f90ec4235 --- /dev/null +++ b/input/kinetics/families/Cation_Addition_MultipleBond_Disprop/rules.py @@ -0,0 +1,187 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Cation_Addition_MultipleBond_Disprop/rules" +shortDesc = "" +longDesc = """ + +""" +entry( + index = 1, + label = "Root", + kinetics = ArrheniusChargeTransfer(A=(5.16116,'m^3/(mol*s)'), n=2.06799, Ea=(23.8116,'kJ/mol'), V0=(0,'V'), alpha=0.0714286, electrons=1, T0=(1,'K'), uncertainty=RateUncertainty(mu=-7.39083189245573e-16, var=32.42017750533938, Tref=1000.0, N=7, data_mean=0.0, correlation='Root',), comment="""BM rule fitted to 7 training reactions at node Root + Total Standard Deviation in ln(k): 11.414704775475835"""), + rank = 11, + shortDesc = """BM rule fitted to 7 training reactions at node Root +Total Standard Deviation in ln(k): 11.414704775475835""", + longDesc = +""" +BM rule fitted to 7 training reactions at node Root +Total Standard Deviation in ln(k): 11.414704775475835 +""", +) + +entry( + index = 2, + label = "Root_4R!H->C", + kinetics = ArrheniusChargeTransfer(A=(4.21373,'m^3/(mol*s)'), n=2.06943, Ea=(32.3362,'kJ/mol'), V0=(0,'V'), alpha=0.0833333, electrons=1, T0=(1,'K'), uncertainty=RateUncertainty(mu=1.968210667012667e-16, var=23.211130849050264, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_4R!H->C',), comment="""BM rule fitted to 6 training reactions at node Root_4R!H->C + Total Standard Deviation in ln(k): 9.658398926110465"""), + rank = 11, + shortDesc = """BM rule fitted to 6 training reactions at node Root_4R!H->C +Total Standard Deviation in ln(k): 9.658398926110465""", + longDesc = +""" +BM rule fitted to 6 training reactions at node Root_4R!H->C +Total Standard Deviation in ln(k): 9.658398926110465 +""", +) + +entry( + index = 3, + label = "Root_N-4R!H->C", + kinetics = ArrheniusChargeTransferBM(A=(17.4272,'m^3/(mol*s)'), n=2.05933, w0=(912800,'J/mol'), E0=(91280,'J/mol'), V0=(0,'V'), alpha=0.5, electrons=0, Tmin=(300,'K'), Tmax=(3000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-4R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 4, + label = "Root_4R!H->C_2R!H->N", + kinetics = ArrheniusChargeTransferBM(A=(2454.37,'m^3/(mol*s)'), n=0.869935, w0=(741700,'J/mol'), E0=(74170,'J/mol'), V0=(0,'V'), alpha=0.5, electrons=0, Tmin=(300,'K'), Tmax=(3000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_2R!H->N',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_2R!H->N + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_2R!H->N +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_4R!H->C_2R!H->N +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 5, + label = "Root_4R!H->C_N-2R!H->N", + kinetics = ArrheniusChargeTransfer(A=(1.17927,'m^3/(mol*s)'), n=2.30933, Ea=(46.1668,'kJ/mol'), V0=(0,'V'), alpha=0.1, electrons=1, T0=(1,'K'), uncertainty=RateUncertainty(mu=-8.997534477772191e-17, var=12.290291821566104, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_4R!H->C_N-2R!H->N',), comment="""BM rule fitted to 5 training reactions at node Root_4R!H->C_N-2R!H->N + Total Standard Deviation in ln(k): 7.028102501974961"""), + rank = 11, + shortDesc = """BM rule fitted to 5 training reactions at node Root_4R!H->C_N-2R!H->N +Total Standard Deviation in ln(k): 7.028102501974961""", + longDesc = +""" +BM rule fitted to 5 training reactions at node Root_4R!H->C_N-2R!H->N +Total Standard Deviation in ln(k): 7.028102501974961 +""", +) + +entry( + index = 6, + label = "Root_4R!H->C_N-2R!H->N_Ext-3R!H-R", + kinetics = ArrheniusChargeTransfer(A=(3.22243,'m^3/(mol*s)'), n=2.25711, Ea=(41.0301,'kJ/mol'), V0=(0,'V'), alpha=0.166667, electrons=1, T0=(1,'K'), uncertainty=RateUncertainty(mu=1.3121404446751113e-16, var=21.950387375810646, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_4R!H->C_N-2R!H->N_Ext-3R!H-R',), comment="""BM rule fitted to 3 training reactions at node Root_4R!H->C_N-2R!H->N_Ext-3R!H-R + Total Standard Deviation in ln(k): 9.392432527528594"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_4R!H->C_N-2R!H->N_Ext-3R!H-R +Total Standard Deviation in ln(k): 9.392432527528594""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_4R!H->C_N-2R!H->N_Ext-3R!H-R +Total Standard Deviation in ln(k): 9.392432527528594 +""", +) + +entry( + index = 7, + label = "Root_4R!H->C_N-2R!H->N_1R!H->O", + kinetics = ArrheniusChargeTransferBM(A=(0.419384,'m^3/(mol*s)'), n=2.21898, w0=(918800,'J/mol'), E0=(91880,'J/mol'), V0=(0,'V'), alpha=0.5, electrons=0, Tmin=(300,'K'), Tmax=(3000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_N-2R!H->N_1R!H->O',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_N-2R!H->N_1R!H->O + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_N-2R!H->N_1R!H->O +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_4R!H->C_N-2R!H->N_1R!H->O +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 8, + label = "Root_4R!H->C_N-2R!H->N_N-1R!H->O", + kinetics = ArrheniusChargeTransferBM(A=(0.162517,'m^3/(mol*s)'), n=2.55635, w0=(716200,'J/mol'), E0=(71620,'J/mol'), V0=(0,'V'), alpha=0.5, electrons=0, Tmin=(300,'K'), Tmax=(3000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_N-2R!H->N_N-1R!H->O',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_N-2R!H->N_N-1R!H->O + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_N-2R!H->N_N-1R!H->O +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_4R!H->C_N-2R!H->N_N-1R!H->O +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 9, + label = "Root_4R!H->C_N-2R!H->N_Ext-3R!H-R_1R!H->O", + kinetics = ArrheniusChargeTransfer(A=(14.6322,'m^3/(mol*s)'), n=2.02179, Ea=(27.5025,'kJ/mol'), V0=(0,'V'), alpha=0.25, electrons=1, T0=(1,'K'), uncertainty=RateUncertainty(mu=2.249383619443048e-16, var=22.995040632494337, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_4R!H->C_N-2R!H->N_Ext-3R!H-R_1R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_4R!H->C_N-2R!H->N_Ext-3R!H-R_1R!H->O + Total Standard Deviation in ln(k): 9.613335076294824"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_4R!H->C_N-2R!H->N_Ext-3R!H-R_1R!H->O +Total Standard Deviation in ln(k): 9.613335076294824""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_4R!H->C_N-2R!H->N_Ext-3R!H-R_1R!H->O +Total Standard Deviation in ln(k): 9.613335076294824 +""", +) + +entry( + index = 10, + label = "Root_4R!H->C_N-2R!H->N_Ext-3R!H-R_N-1R!H->O", + kinetics = ArrheniusChargeTransferBM(A=(0.15629,'m^3/(mol*s)'), n=2.72776, w0=(750800,'J/mol'), E0=(75080,'J/mol'), V0=(0,'V'), alpha=0.5, electrons=0, Tmin=(300,'K'), Tmax=(3000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_N-2R!H->N_Ext-3R!H-R_N-1R!H->O',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_N-2R!H->N_Ext-3R!H-R_N-1R!H->O + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_N-2R!H->N_Ext-3R!H-R_N-1R!H->O +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_4R!H->C_N-2R!H->N_Ext-3R!H-R_N-1R!H->O +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 11, + label = "Root_4R!H->C_N-2R!H->N_Ext-3R!H-R_1R!H->O_Ext-7R!H-R_8R!H->C", + kinetics = ArrheniusChargeTransferBM(A=(95.603,'m^3/(mol*s)'), n=1.70021, w0=(918800,'J/mol'), E0=(91880,'J/mol'), V0=(0,'V'), alpha=0.5, electrons=0, Tmin=(300,'K'), Tmax=(3000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_N-2R!H->N_Ext-3R!H-R_1R!H->O_Ext-7R!H-R_8R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_N-2R!H->N_Ext-3R!H-R_1R!H->O_Ext-7R!H-R_8R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_N-2R!H->N_Ext-3R!H-R_1R!H->O_Ext-7R!H-R_8R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_4R!H->C_N-2R!H->N_Ext-3R!H-R_1R!H->O_Ext-7R!H-R_8R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 12, + label = "Root_4R!H->C_N-2R!H->N_Ext-3R!H-R_1R!H->O_Ext-7R!H-R_N-8R!H->C", + kinetics = ArrheniusChargeTransferBM(A=(2.23949,'m^3/(mol*s)'), n=2.34337, w0=(918800,'J/mol'), E0=(91880,'J/mol'), V0=(0,'V'), alpha=0.5, electrons=0, Tmin=(300,'K'), Tmax=(3000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_N-2R!H->N_Ext-3R!H-R_1R!H->O_Ext-7R!H-R_N-8R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_N-2R!H->N_Ext-3R!H-R_1R!H->O_Ext-7R!H-R_N-8R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_N-2R!H->N_Ext-3R!H-R_1R!H->O_Ext-7R!H-R_N-8R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_4R!H->C_N-2R!H->N_Ext-3R!H-R_1R!H->O_Ext-7R!H-R_N-8R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) diff --git a/input/kinetics/families/Cation_Addition_MultipleBond_Disprop/training/dictionary.txt b/input/kinetics/families/Cation_Addition_MultipleBond_Disprop/training/dictionary.txt new file mode 100644 index 0000000000..47ebcf1590 --- /dev/null +++ b/input/kinetics/families/Cation_Addition_MultipleBond_Disprop/training/dictionary.txt @@ -0,0 +1,201 @@ +C3H4LiO3 +multiplicity 2 +1 *4 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {6,S} {7,S} +3 *1 O u0 p2 c0 {6,D} +4 *5 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +5 *6 C u1 p0 c0 {4,S} {10,S} {11,S} +6 *2 C u0 p0 c0 {1,S} {2,S} {3,D} +7 Li u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} + +Li +1 *3 Li u0 p0 c+1 + +CLi2O3 +1 *1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 *4 O u0 p2 c0 {4,D} +4 *2 C u0 p0 c0 {1,S} {2,S} {3,D} +5 *3 Li u0 p0 c0 {1,S} +6 Li u0 p0 c0 {2,S} + +C2H4 +1 *5 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *6 C u0 p0 c0 {1,D} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +C4H6N +multiplicity 2 +1 *1 N u0 p1 c0 {5,T} +2 *5 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 *4 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +4 *6 C u1 p0 c0 {2,S} {10,S} {11,S} +5 *2 C u0 p0 c0 {1,T} {3,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +C2H2LiN +1 *1 N u0 p1 c0 {3,D} {4,S} +2 *4 C u0 p0 c0 {3,D} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 *3 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +C3H5O2 +multiplicity 2 +1 *4 O u0 p2 c0 {3,S} {5,S} +2 *1 O u0 p2 c0 {5,D} +3 *5 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +4 *6 C u1 p0 c0 {3,S} {8,S} {9,S} +5 *2 C u0 p0 c0 {1,S} {2,D} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} + +CHLiO2 +1 *1 O u0 p2 c0 {3,S} {4,S} +2 *4 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {5,S} +4 *3 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {3,S} + +C3H5O2-2 +multiplicity 2 +1 *6 O u1 p2 c0 {4,S} +2 *1 O u0 p2 c0 {5,D} +3 *4 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 *5 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +5 *2 C u0 p0 c0 {2,D} {3,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} + +C2H3LiO +1 *1 O u0 p2 c0 {2,S} {4,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {5,S} +3 *4 C u0 p0 c0 {2,D} {6,S} {7,S} +4 *3 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +CH2O +1 *6 O u0 p2 c0 {2,D} +2 *5 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + +C3H7N2 +multiplicity 2 +1 *5 N u0 p1 c0 {3,S} {5,S} {8,S} +2 *1 N u0 p1 c0 {4,D} {12,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +4 *2 C u0 p0 c0 {2,D} {3,S} {9,S} +5 *6 C u1 p0 c0 {1,S} {10,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {2,S} + +C2H4LiN +1 *1 N u0 p1 c0 {2,S} {4,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {5,S} +3 *4 C u0 p0 c0 {2,D} {7,S} {8,S} +4 *3 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +CH3N +1 *5 N u0 p1 c0 {2,D} {5,S} +2 *6 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} + +C4H9O2S +multiplicity 2 +1 *2 S u0 p0 c0 {2,D} {3,D} {4,S} {6,S} +2 *1 O u0 p2 c0 {1,D} +3 O u0 p2 c0 {1,D} +4 *4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +5 *5 C u0 p0 c0 {4,S} {7,S} {10,S} {11,S} +6 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +7 *6 C u1 p0 c0 {5,S} {15,S} {16,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} + +C2H5LiO2S +1 *2 S u0 p0 c0 {2,S} {3,D} {4,S} {5,D} +2 *1 O u0 p2 c0 {1,S} {6,S} +3 O u0 p2 c0 {1,D} +4 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +5 *4 C u0 p0 c0 {1,D} {10,S} {11,S} +6 *3 Li u0 p0 c0 {2,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} + +C5H9O3 +multiplicity 2 +1 O u0 p2 c0 {4,S} {8,S} +2 *4 O u0 p2 c0 {5,S} {8,S} +3 *1 O u0 p2 c0 {8,D} +4 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +5 *5 C u0 p0 c0 {2,S} {7,S} {14,S} {15,S} +6 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +7 *6 C u1 p0 c0 {5,S} {16,S} {17,S} +8 *2 C u0 p0 c0 {1,S} {2,S} {3,D} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} + +C3H5LiO3 +1 O u0 p2 c0 {4,S} {6,S} +2 *1 O u0 p2 c0 {6,S} {7,S} +3 *4 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +5 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +6 *2 C u0 p0 c0 {1,S} {2,S} {3,D} +7 *3 Li u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} + diff --git a/input/kinetics/families/Cation_Addition_MultipleBond_Disprop/training/reactions.py b/input/kinetics/families/Cation_Addition_MultipleBond_Disprop/training/reactions.py new file mode 100644 index 0000000000..6cd2bf3c94 --- /dev/null +++ b/input/kinetics/families/Cation_Addition_MultipleBond_Disprop/training/reactions.py @@ -0,0 +1,100 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Cation_Addition_MultipleBond_Disprop/training" +shortDesc = "Reaction kinetics used to generate rate rules" +longDesc = """ +Put kinetic parameters for specific reactions in this file to use as a +training set for generating rate rules to populate this kinetics family. +""" +entry( + index = 1, + label = "C3H4LiO3 + Li <=> CLi2O3 + C2H4", + degeneracy = 1.0, + kinetics = ArrheniusChargeTransfer(A=(2.23949e+06,'cm^3/(mol*s)'), n=2.34337, Ea=(16.2698,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=-1.3791416734787092,B=0.9825775784337702,E=1.344561385839825,L=1.6867692078977448,A=2.9918711355986547,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryChargedKinetics +Original entry: [Li]OC(=O)OC[CH2] + [Lip] <=> C=C + [Li]OC(=O)O[Li] +""", +) + +entry( + index = 2, + label = "C4H6N + Li <=> C2H2LiN + C2H4", + degeneracy = 1.0, + kinetics = ArrheniusChargeTransfer(A=(162517,'cm^3/(mol*s)'), n=2.55635, Ea=(59.4607,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryChargedKinetics +Original entry: N#CCC[CH2] + [Lip] <=> C=C + [Li]N=C=C +""", +) + +entry( + index = 3, + label = "C3H5O2 + Li <=> CHLiO2 + C2H4", + degeneracy = 1.0, + kinetics = ArrheniusChargeTransfer(A=(419384,'cm^3/(mol*s)'), n=2.21898, Ea=(48.2832,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.0247091484586592,B=2.5777645372278832,E=0.3431344611927818,L=9.346538089381045,A=0.8860009592023523,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryChargedKinetics +Original entry: O=COC[CH2] + [Lip] <=> C=C + [Li]OC=O +""", +) + +entry( + index = 4, + label = "C3H5O2-2 + Li <=> C2H3LiO + CH2O", + degeneracy = 1.0, + kinetics = ArrheniusChargeTransfer(A=(1.74272e+07,'cm^3/(mol*s)'), n=2.05933, Ea=(-27.3358,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=3.2490249849978214,B=2.6960753668589854,E=2.1706425235190108,L=14.985510873166351,A=0.7334126588566799,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryChargedKinetics +Original entry: O=CCC[O] + [Lip] <=> O=C + [Li]OC=C +""", +) + +entry( + index = 5, + label = "C3H7N2 + Li <=> C2H4LiN + CH3N", + degeneracy = 1.0, + kinetics = ArrheniusChargeTransfer(A=(2.45437e+09,'cm^3/(mol*s)'), n=0.869935, Ea=(-36.817,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryChargedKinetics +Original entry: N=CCN[CH2] + [Lip] <=> N=C + [Li]NC=C +""", +) + +entry( + index = 6, + label = "C4H9O2S + Li <=> C2H5LiO2S + C2H4", + degeneracy = 2.0, + kinetics = ArrheniusChargeTransfer(A=(312580,'cm^3/(mol*s)'), n=2.72776, Ea=(68.0852,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryChargedKinetics +Original entry: O=S(=O)(C)CC[CH2] + [Lip] <=> C=C + [Li]OS(=O)(=C)C +""", +) + +entry( + index = 7, + label = "C5H9O3 + Li <=> C3H5LiO3 + C2H4", + degeneracy = 1.0, + kinetics = ArrheniusChargeTransfer(A=(9.5603e+07,'cm^3/(mol*s)'), n=1.70021, Ea=(38.7352,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.1943783976602214,B=0.894154843812189,E=5.394280864555017,L=8.956244842828797,A=0.23494209646668668,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryChargedKinetics +Original entry: CCOC(=O)OC[CH2] + [Lip] <=> C=C + [Li]OC(=O)OCC +""", +) + diff --git a/input/kinetics/families/Cation_Li_Abstraction/groups.py b/input/kinetics/families/Cation_Li_Abstraction/groups.py new file mode 100644 index 0000000000..e907f99258 --- /dev/null +++ b/input/kinetics/families/Cation_Li_Abstraction/groups.py @@ -0,0 +1,101 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Cation_Li_Abstraction/groups" +shortDesc = "" +longDesc = """ + +""" + +template(reactants=["Root"], products=["RJ_R_Y", "R2"], ownReverse=False) + +reverse = "Cation_Beta_Scission" +reversible = True + +reactantNum = 2 + +productNum = 2 + +autoGenerated = True + +allowChargedSpecies = True + +electrons = -1 + +recipe(actions=[ + ['LOSE_CHARGE', '*3', 1], + ['BREAK_BOND', '*1', 1, '*2'], + ['FORM_BOND', '*2', 1, '*3'], + ['GAIN_RADICAL', '*1', 1], +]) + +entry( + index = 0, + label = "Root", + group = +""" +1 *1 R u0 {2,S} +2 *2 [Cl,F,H] u0 {1,S} +3 *3 Li u0 p0 c+1 +""", + kinetics = None, +) + +entry( + index = 1, + label = "Root_2ClFH->H", + group = +""" +1 *1 C u0 r0 {2,S} +2 *2 H u0 r0 {1,S} +3 *3 Li u0 p0 c+1 r0 +""", + kinetics = None, +) + +entry( + index = 2, + label = "Root_N-2ClFH->H", + group = +""" +1 *1 C u0 {2,S} +2 *2 [Cl,F] u0 {1,S} +3 *3 Li u0 p0 c+1 +""", + kinetics = None, +) + +entry( + index = 3, + label = "Root_N-2ClFH->H_2ClF->Cl", + group = +""" +1 *1 C u0 {2,S} +2 *2 Cl u0 {1,S} +3 *3 Li u0 p0 c+1 +""", + kinetics = None, +) + +entry( + index = 4, + label = "Root_N-2ClFH->H_N-2ClF->Cl", + group = +""" +1 *1 C u0 {2,S} +2 *2 F u0 {1,S} +3 *3 Li u0 p0 c+1 +""", + kinetics = None, +) + +tree( +""" +L1: Root + L2: Root_2ClFH->H + L2: Root_N-2ClFH->H + L3: Root_N-2ClFH->H_2ClF->Cl + L3: Root_N-2ClFH->H_N-2ClF->Cl +""" +) + diff --git a/input/kinetics/families/Cation_Li_Abstraction/rules.py b/input/kinetics/families/Cation_Li_Abstraction/rules.py new file mode 100644 index 0000000000..ae9a7eff81 --- /dev/null +++ b/input/kinetics/families/Cation_Li_Abstraction/rules.py @@ -0,0 +1,82 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Cation_Li_Abstraction/rules" +shortDesc = "" +longDesc = """ + +""" +entry( + index = 1, + label = "Root", + kinetics = ArrheniusChargeTransfer(A=(62.0316,'m^3/(mol*s)'), n=2.36922, Ea=(79.4161,'kJ/mol'), V0=(0,'V'), alpha=0.166667, electrons=1, T0=(1,'K'), uncertainty=RateUncertainty(mu=5.998356318514794e-16, var=505.91409392421104, Tref=1000.0, N=3, data_mean=0.0, correlation='Root',), comment="""BM rule fitted to 3 training reactions at node Root + Total Standard Deviation in ln(k): 45.09157225395358"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root +Total Standard Deviation in ln(k): 45.09157225395358""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root +Total Standard Deviation in ln(k): 45.09157225395358 +""", +) + +entry( + index = 2, + label = "Root_2ClFH->H", + kinetics = ArrheniusChargeTransferBM(A=(0.16967,'m^3/(mol*s)'), n=3.09275, w0=(329000,'J/mol'), E0=(32900,'J/mol'), V0=(0,'V'), alpha=0.5, electrons=0, Tmin=(300,'K'), Tmax=(3000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_2ClFH->H',), comment="""BM rule fitted to 1 training reactions at node Root_2ClFH->H + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_2ClFH->H +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_2ClFH->H +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 3, + label = "Root_N-2ClFH->H", + kinetics = ArrheniusChargeTransferBM(A=(0.00259259,'m^3/(mol*s)'), n=3.67979, w0=(464500,'J/mol'), E0=(46450,'J/mol'), V0=(0,'V'), alpha=0.5, electrons=0, Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=1.3891038420719923, var=3.145896398464165, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-2ClFH->H',), comment="""BM rule fitted to 2 training reactions at node Root_N-2ClFH->H + Total Standard Deviation in ln(k): 7.045944110173986"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-2ClFH->H +Total Standard Deviation in ln(k): 7.045944110173986""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-2ClFH->H +Total Standard Deviation in ln(k): 7.045944110173986 +""", +) + +entry( + index = 4, + label = "Root_N-2ClFH->H_2ClF->Cl", + kinetics = ArrheniusChargeTransferBM(A=(4264.72,'m^3/(mol*s)'), n=1.78731, w0=(398000,'J/mol'), E0=(39800,'J/mol'), V0=(0,'V'), alpha=0.5, electrons=0, Tmin=(300,'K'), Tmax=(3000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-2ClFH->H_2ClF->Cl',), comment="""BM rule fitted to 1 training reactions at node Root_N-2ClFH->H_2ClF->Cl + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-2ClFH->H_2ClF->Cl +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-2ClFH->H_2ClF->Cl +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 5, + label = "Root_N-2ClFH->H_N-2ClF->Cl", + kinetics = ArrheniusChargeTransferBM(A=(329.871,'m^3/(mol*s)'), n=2.2276, w0=(531000,'J/mol'), E0=(53100,'J/mol'), V0=(0,'V'), alpha=0.5, electrons=0, Tmin=(300,'K'), Tmax=(3000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-2ClFH->H_N-2ClF->Cl',), comment="""BM rule fitted to 1 training reactions at node Root_N-2ClFH->H_N-2ClF->Cl + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-2ClFH->H_N-2ClF->Cl +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-2ClFH->H_N-2ClF->Cl +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) diff --git a/input/kinetics/families/Cation_Li_Abstraction/training/dictionary.txt b/input/kinetics/families/Cation_Li_Abstraction/training/dictionary.txt new file mode 100644 index 0000000000..72b73869ee --- /dev/null +++ b/input/kinetics/families/Cation_Li_Abstraction/training/dictionary.txt @@ -0,0 +1,43 @@ +CH4 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} + +Li +1 *3 Li u0 p0 c+1 + +CH3 +multiplicity 2 +1 *1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +HLi +1 *3 Li u0 p0 c0 {2,S} +2 *2 H u0 p0 c0 {1,S} + +CH3F +1 *2 F u0 p3 c0 {2,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +FLi +1 *2 F u0 p3 c0 {2,S} +2 *3 Li u0 p0 c0 {1,S} + +CH3Cl +1 *2 Cl u0 p3 c0 {2,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +ClLi +1 *2 Cl u0 p3 c0 {2,S} +2 *3 Li u0 p0 c0 {1,S} + diff --git a/input/kinetics/families/Cation_Li_Abstraction/training/reactions.py b/input/kinetics/families/Cation_Li_Abstraction/training/reactions.py new file mode 100644 index 0000000000..7d6cb1e14d --- /dev/null +++ b/input/kinetics/families/Cation_Li_Abstraction/training/reactions.py @@ -0,0 +1,48 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Cation_Li_Abstraction/training" +shortDesc = "Reaction kinetics used to generate rate rules" +longDesc = """ +Put kinetic parameters for specific reactions in this file to use as a +training set for generating rate rules to populate this kinetics family. +""" +entry( + index = 1, + label = "CH4 + Li <=> CH3 + HLi", + degeneracy = 4.0, + kinetics = ArrheniusChargeTransfer(A=(678680,'cm^3/(mol*s)'), n=3.09275, Ea=(215.149,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=3.39470212956669,B=1.6022203760198037,E=1.4946262264125265,L=10.49010693814182,A=0.4943151788298517,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.37586, dn = +|- 0.0415605, dEa = +|- 0.237673 kJ/mol"""), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryChargedKinetics +Original entry: [Lip] + C <=> [CH3] + [Li][H] +""", +) + +entry( + index = 2, + label = "CH3F + Li <=> CH3 + FLi", + degeneracy = 1.0, + kinetics = ArrheniusChargeTransfer(A=(3.29871e+08,'cm^3/(mol*s)'), n=2.2276, Ea=(25.9849,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.8681935378213759,B=2.373498032935028,E=0.32859248603303737,L=5.004153890392606,A=0.8849787213003473,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.4013, dn = +|- 0.043947, dEa = +|- 0.251321 kJ/mol"""), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryChargedKinetics +Original entry: [Lip] + CF <=> [CH3] + [Li]F +""", +) + +entry( + index = 3, + label = "CH3Cl + Li <=> CH3 + ClLi", + degeneracy = 1.0, + kinetics = ArrheniusChargeTransfer(A=(4.26472e+09,'cm^3/(mol*s)'), n=1.78731, Ea=(-2.88557,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.40096476096442,B=0.7611537028291462,E=0.36695032193123533,L=5.182274882516309,A=0.578711830957878,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.33939, dn = +|- 0.0380613, dEa = +|- 0.217662 kJ/mol"""), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryChargedKinetics +Original entry: [Lip] + CCl <=> [CH3] + [Li]Cl +""", +) + diff --git a/input/kinetics/families/Cation_NO_Ring_Opening/groups.py b/input/kinetics/families/Cation_NO_Ring_Opening/groups.py new file mode 100644 index 0000000000..afebd329c9 --- /dev/null +++ b/input/kinetics/families/Cation_NO_Ring_Opening/groups.py @@ -0,0 +1,118 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Cation_NO_Ring_Opening/groups" +shortDesc = "" +longDesc = """ +If a birad, the reacting site *3 must be a triplet instead of singlet for this reaction family. +""" + +template(reactants=["Root"], products=["YJ"], ownReverse=False) + +reverse = "Cation_NO_Ring_Opening_reverse" +reversible = True + +reverseMap = {'*2': '*3', '*3': '*2'} + +reactantNum = 2 + +productNum = 1 + +autoGenerated = True + +allowChargedSpecies = True + +electrons = -1 + +recipe(actions=[ + ['LOSE_CHARGE', '*3', 1], + ['BREAK_BOND', '*1', 1, '*2'], + ['FORM_BOND', '*1', 1, '*3'], + ['GAIN_RADICAL', '*2', 1], +]) + +entry( + index = 0, + label = "Root", + group = +""" +1 *1 [O,N] u0 {2,S} {3,S} +2 *2 R u[0,1] {1,S} +3 R u0 {1,S} +4 *3 Li u0 p0 c+1 +""", + kinetics = None, +) + +entry( + index = 1, + label = "Root_Ext-2R-R", + group = +""" +1 *1 [O,N] u0 {2,S} {3,S} +2 *2 C u[0,1] {1,S} {5,S} +3 R u0 {1,S} +4 *3 Li u0 p0 c+1 +5 C u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2, + label = "Root_Ext-2R-R_Ext-5R!H-R_Ext-6R!H-R", + group = +""" +1 *1 [O,N] u0 {2,S} {3,S} +2 *2 C u[0,1] {1,S} {5,S} +3 R u0 {1,S} +4 *3 Li u0 p0 c+1 +5 C u0 {2,S} {6,[S,D,T,B,Q]} +6 C ux {5,[S,D,T,B,Q]} {7,S} +7 C u0 {6,S} +""", + kinetics = None, +) + +entry( + index = 3, + label = "Root_Ext-2R-R_Ext-5R!H-R_Ext-6R!H-R_1NO->O", + group = +""" +1 *1 O u0 r1 {2,S} {3,S} +2 *2 C u[0,1] r1 {1,S} {5,S} +3 R u0 {1,S} +4 *3 Li u0 p0 c+1 +5 C u0 r1 {2,S} {6,[S,D,T,B,Q]} +6 C ux r1 {5,[S,D,T,B,Q]} {7,S} +7 C u0 r1 {6,S} +""", + kinetics = None, +) + +entry( + index = 4, + label = "Root_Ext-2R-R_Ext-5R!H-R_Ext-6R!H-R_N-1NO->O", + group = +""" +1 *1 N u0 r1 {2,S} {3,S} +2 *2 C u[0,1] r1 {1,S} {5,S} +3 R u0 {1,S} +4 *3 Li u0 p0 c+1 +5 C u0 r1 {2,S} {6,[S,D,T,B,Q]} +6 C ux r1 {5,[S,D,T,B,Q]} {7,S} +7 C u0 r1 {6,S} +""", + kinetics = None, +) + +tree( +""" +L1: Root + L2: Root_Ext-2R-R + L3: Root_Ext-2R-R_Ext-5R!H-R_Ext-6R!H-R + L4: Root_Ext-2R-R_Ext-5R!H-R_Ext-6R!H-R_1NO->O + L4: Root_Ext-2R-R_Ext-5R!H-R_Ext-6R!H-R_N-1NO->O +""" +) + diff --git a/input/kinetics/families/Cation_NO_Ring_Opening/rules.py b/input/kinetics/families/Cation_NO_Ring_Opening/rules.py new file mode 100644 index 0000000000..c6d8adbb4d --- /dev/null +++ b/input/kinetics/families/Cation_NO_Ring_Opening/rules.py @@ -0,0 +1,82 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Cation_NO_Ring_Opening/rules" +shortDesc = "" +longDesc = """ + +""" +entry( + index = 1, + label = "Root", + kinetics = ArrheniusChargeTransfer(A=(58120,'m^3/(mol*s)'), n=1.21832, Ea=(50.6022,'kJ/mol'), V0=(0,'V'), alpha=0.125, electrons=1, T0=(1,'K'), uncertainty=RateUncertainty(mu=-1.5745685336101335e-15, var=45.176682218361336, Tref=1000.0, N=4, data_mean=0.0, correlation='Root',), comment="""BM rule fitted to 4 training reactions at node Root + Total Standard Deviation in ln(k): 13.474546453398474"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root +Total Standard Deviation in ln(k): 13.474546453398474""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root +Total Standard Deviation in ln(k): 13.474546453398474 +""", +) + +entry( + index = 2, + label = "Root_Ext-2R-R", + kinetics = ArrheniusChargeTransfer(A=(295357,'m^3/(mol*s)'), n=1.03263, Ea=(67.486,'kJ/mol'), V0=(0,'V'), alpha=0.166667, electrons=1, T0=(1,'K'), uncertainty=RateUncertainty(mu=-8.997534477772192e-16, var=47.31059998036416, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_Ext-2R-R',), comment="""BM rule fitted to 3 training reactions at node Root_Ext-2R-R + Total Standard Deviation in ln(k): 13.789109401274187"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_Ext-2R-R +Total Standard Deviation in ln(k): 13.789109401274187""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_Ext-2R-R +Total Standard Deviation in ln(k): 13.789109401274187 +""", +) + +entry( + index = 3, + label = "Root_Ext-2R-R_Ext-5R!H-R_Ext-6R!H-R", + kinetics = ArrheniusChargeTransfer(A=(1674.36,'m^3/(mol*s)'), n=1.43292, Ea=(69.2534,'kJ/mol'), V0=(0,'V'), alpha=0.25, electrons=1, T0=(1,'K'), uncertainty=RateUncertainty(mu=-1.124691809721524e-16, var=3.4421337695732377, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_Ext-2R-R_Ext-5R!H-R_Ext-6R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_Ext-2R-R_Ext-5R!H-R_Ext-6R!H-R + Total Standard Deviation in ln(k): 3.719382654880908"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_Ext-2R-R_Ext-5R!H-R_Ext-6R!H-R +Total Standard Deviation in ln(k): 3.719382654880908""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_Ext-2R-R_Ext-5R!H-R_Ext-6R!H-R +Total Standard Deviation in ln(k): 3.719382654880908 +""", +) + +entry( + index = 4, + label = "Root_Ext-2R-R_Ext-5R!H-R_Ext-6R!H-R_1NO->O", + kinetics = ArrheniusChargeTransferBM(A=(714805,'m^3/(mol*s)'), n=0.521642, w0=(349800,'J/mol'), E0=(34980,'J/mol'), V0=(0,'V'), alpha=0.5, electrons=0, Tmin=(300,'K'), Tmax=(3000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-2R-R_Ext-5R!H-R_Ext-6R!H-R_1NO->O',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-2R-R_Ext-5R!H-R_Ext-6R!H-R_1NO->O + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-2R-R_Ext-5R!H-R_Ext-6R!H-R_1NO->O +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_Ext-2R-R_Ext-5R!H-R_Ext-6R!H-R_1NO->O +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 5, + label = "Root_Ext-2R-R_Ext-5R!H-R_Ext-6R!H-R_N-1NO->O", + kinetics = ArrheniusChargeTransferBM(A=(3.92201,'m^3/(mol*s)'), n=2.34419, w0=(303700,'J/mol'), E0=(30370,'J/mol'), V0=(0,'V'), alpha=0.5, electrons=0, Tmin=(300,'K'), Tmax=(3000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-2R-R_Ext-5R!H-R_Ext-6R!H-R_N-1NO->O',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-2R-R_Ext-5R!H-R_Ext-6R!H-R_N-1NO->O + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-2R-R_Ext-5R!H-R_Ext-6R!H-R_N-1NO->O +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_Ext-2R-R_Ext-5R!H-R_Ext-6R!H-R_N-1NO->O +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) diff --git a/input/kinetics/families/Cation_NO_Ring_Opening/training/dictionary.txt b/input/kinetics/families/Cation_NO_Ring_Opening/training/dictionary.txt new file mode 100644 index 0000000000..bd44aa8f9b --- /dev/null +++ b/input/kinetics/families/Cation_NO_Ring_Opening/training/dictionary.txt @@ -0,0 +1,133 @@ +C2H4O +1 *1 O u0 p2 c0 {2,S} {3,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +Li +1 *3 Li u0 p0 c+1 + +C2H4LiO +multiplicity 2 +1 *1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 *2 C u1 p0 c0 {2,S} {7,S} {8,S} +4 *3 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +C4H9N +1 *1 N u0 p1 c0 {4,S} {5,S} {14,S} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +4 *2 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +5 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} + +C4H9LiN +multiplicity 2 +1 *1 N u0 p1 c0 {4,S} {6,S} {15,S} +2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S} +5 *2 C u1 p0 c0 {3,S} {13,S} {14,S} +6 *3 Li u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {1,S} + +C6H12O +1 *1 O u0 p2 c0 {6,S} {7,S} +2 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} +3 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {6,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {7,S} {14,S} {15,S} +6 *2 C u0 p0 c0 {1,S} {4,S} {16,S} {17,S} +7 C u0 p0 c0 {1,S} {5,S} {18,S} {19,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} + +C6H12LiO +multiplicity 2 +1 *1 O u0 p2 c0 {6,S} {8,S} +2 C u0 p0 c0 {3,S} {4,S} {11,S} {12,S} +3 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {6,S} {13,S} {14,S} +5 C u0 p0 c0 {3,S} {7,S} {15,S} {16,S} +6 C u0 p0 c0 {1,S} {4,S} {17,S} {18,S} +7 *2 C u1 p0 c0 {5,S} {19,S} {20,S} +8 *3 Li u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} + +C4H8O +1 *1 O u0 p2 c0 {4,S} {5,S} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +4 *2 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +5 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} + +C4H8LiO +multiplicity 2 +1 *1 O u0 p2 c0 {4,S} {6,S} +2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S} +5 *2 C u1 p0 c0 {3,S} {13,S} {14,S} +6 *3 Li u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + diff --git a/input/kinetics/families/Cation_NO_Ring_Opening/training/reactions.py b/input/kinetics/families/Cation_NO_Ring_Opening/training/reactions.py new file mode 100644 index 0000000000..702f925e99 --- /dev/null +++ b/input/kinetics/families/Cation_NO_Ring_Opening/training/reactions.py @@ -0,0 +1,61 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Cation_NO_Ring_Opening/training" +shortDesc = "Reaction kinetics used to generate rate rules" +longDesc = """ +Put kinetic parameters for specific reactions in this file to use as a +training set for generating rate rules to populate this kinetics family. +""" +entry( + index = 1, + label = "C2H4O + Li <=> C2H4LiO", + degeneracy = 2.0, + kinetics = ArrheniusChargeTransfer(A=(8.85706e+08,'cm^3/(mol*s)'), n=1.77542, Ea=(-0.0494826,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=0.9429002183123382,B=0.4142522035781646,E=0.9271382422782674,L=0.5080999191526422,A=1.2701035125702795,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.16129, dn = +|- 0.0194768, dEa = +|- 0.111383 kJ/mol"""), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryChargedKinetics +Original entry: [Lip] + O1CC1 <=> [Li]OC[CH2] +""", +) + +entry( + index = 2, + label = "C4H9N + Li <=> C4H9LiN", + degeneracy = 2.0, + kinetics = ArrheniusChargeTransfer(A=(7.84401e+06,'cm^3/(mol*s)'), n=2.34419, Ea=(76.6884,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=0.7063184659079954,B=0.6546888841685338,E=1.4167685288377097,L=7.086460323740072,A=0.6763993010322846,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.4264, dn = +|- 0.0462593, dEa = +|- 0.264544 kJ/mol"""), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryChargedKinetics +Original entry: [Lip] + N1CCCC1 <=> [Li]NCCC[CH2] +""", +) + +entry( + index = 3, + label = "C6H12O + Li <=> C6H12LiO", + degeneracy = 2.0, + kinetics = ArrheniusChargeTransfer(A=(1.42961e+12,'cm^3/(mol*s)'), n=0.521642, Ea=(61.8184,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.8745309700808286,B=0.6489379258617733,E=0.27349172242979114,L=6.280608540134562,A=0.35178208431790287,comment=''), comment="""Fitted to 50 data points; dA = *|/ 3.24532, dn = +|- 0.153333, dEa = +|- 0.876872 kJ/mol"""), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryChargedKinetics +Original entry: [Lip] + O1CCCCCC1 <=> [Li]OCCCCC[CH2] +""", +) + +entry( + index = 4, + label = "C4H8O + Li <=> C4H8LiO", + degeneracy = 2.0, + kinetics = ArrheniusChargeTransfer(A=(1.83813e+16,'cm^3/(mol*s)'), n=0.232048, Ea=(63.9513,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.975919765798433,B=0.5933221434562257,E=0.10249027371088437,L=4.734916369654065,A=0.4382337255257122,comment=''), comment="""Fitted to 50 data points; dA = *|/ 2.45172, dn = +|- 0.116808, dEa = +|- 0.667992 kJ/mol"""), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryChargedKinetics +Original entry: [Lip] + O1CCCC1 <=> [Li]OCCC[CH2] +""", +) + diff --git a/input/kinetics/families/Cation_NO_Substitution/groups.py b/input/kinetics/families/Cation_NO_Substitution/groups.py new file mode 100644 index 0000000000..10139c8e7e --- /dev/null +++ b/input/kinetics/families/Cation_NO_Substitution/groups.py @@ -0,0 +1,401 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Cation_NO_Substitution/groups" +shortDesc = "" +longDesc = """ +If a birad, the reacting site *3 must be a triplet instead of singlet for this reaction family. +""" + +template(reactants=["Root"], products=["O-RR_or_RRrad", "YJ"], ownReverse=False) + +reverse = "Cation_NO_Substitution_reverse" +reversible = True + +reactantNum = 2 + +productNum = 2 + +autoGenerated = True + +allowChargedSpecies = True + +electrons = -1 + +recipe(actions=[ + ['LOSE_CHARGE', '*3', 1], + ['BREAK_BOND', '*1', 1, '*2'], + ['FORM_BOND', '*1', 1, '*3'], + ['GAIN_RADICAL', '*2', 1], +]) + +entry( + index = 0, + label = "Root", + group = +""" +1 *1 [O,N] u0 {2,S} {3,S} +2 *2 R u[0,1] {1,S} +3 R u0 {1,S} +4 *3 Li u0 p0 c+1 +""", + kinetics = None, +) + +entry( + index = 1, + label = "Root_1NO->O", + group = +""" +1 *1 O u0 {2,S} {3,S} +2 *2 R u[0,1] {1,S} +3 R u0 {1,S} +4 *3 Li u0 p0 c+1 +""", + kinetics = None, +) + +entry( + index = 2, + label = "Root_1NO->O_Ext-3R-R", + group = +""" +1 *1 O u0 {2,S} {3,S} +2 *2 R u0 {1,S} +3 C u0 {1,S} {5,S} +4 *3 Li u0 p0 c+1 +5 C u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 3, + label = "Root_1NO->O_Ext-3R-R_2R->C", + group = +""" +1 *1 O u0 r0 {2,S} {3,S} +2 *2 C u0 r0 {1,S} +3 C u0 r0 {1,S} {5,S} +4 *3 Li u0 p0 c+1 r0 +5 C u0 r0 {3,S} +""", + kinetics = None, +) + +entry( + index = 4, + label = "Root_1NO->O_Ext-3R-R_N-2R->C", + group = +""" +1 *1 O u0 r0 {2,S} {3,S} +2 *2 H u0 r0 {1,S} +3 C u0 r0 {1,S} {5,S} +4 *3 Li u0 p0 c+1 r0 +5 C u0 r0 {3,S} +""", + kinetics = None, +) + +entry( + index = 5, + label = "Root_1NO->O_3R->C", + group = +""" +1 *1 O u0 {2,S} {3,S} +2 *2 R u[0,1] {1,S} +3 C u0 {1,S} +4 *3 Li u0 p0 c+1 +""", + kinetics = None, +) + +entry( + index = 6, + label = "Root_1NO->O_3R->C_2R->C", + group = +""" +1 *1 O u0 {2,S} {3,S} +2 *2 C u[0,1] {1,S} +3 C u0 {1,S} +4 *3 Li u0 p0 c+1 +""", + kinetics = None, +) + +entry( + index = 7, + label = "Root_1NO->O_3R->C_2R->C_Ext-2C-R", + group = +""" +1 *1 O u0 {2,S} {3,S} +2 *2 C u[0,1] {1,S} {5,[S,D,T,B,Q]} +3 C u0 {1,S} +4 *3 Li u0 p0 c+1 +5 R!H ux {2,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 8, + label = "Root_1NO->O_3R->C_N-2R->C", + group = +""" +1 *1 O u0 r0 {2,S} {3,S} +2 *2 H u0 r0 {1,S} +3 C u0 r0 {1,S} +4 *3 Li u0 p0 c+1 r0 +""", + kinetics = None, +) + +entry( + index = 9, + label = "Root_1NO->O_N-3R->C", + group = +""" +1 *1 O u0 {2,S} {3,S} +2 *2 R u[0,1] {1,S} +3 H u0 {1,S} +4 *3 Li u0 p0 c+1 +""", + kinetics = None, +) + +entry( + index = 10, + label = "Root_1NO->O_N-3R->C_2R->C", + group = +""" +1 *1 O u0 {2,S} {3,S} +2 *2 C u[0,1] {1,S} +3 H u0 {1,S} +4 *3 Li u0 p0 c+1 +""", + kinetics = None, +) + +entry( + index = 11, + label = "Root_1NO->O_N-3R->C_2R->C_Ext-2C-R", + group = +""" +1 *1 O u0 {2,S} {3,S} +2 *2 C u[0,1] {1,S} {5,[S,D,T,B,Q]} +3 H u0 {1,S} +4 *3 Li u0 p0 c+1 +5 R!H ux {2,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 12, + label = "Root_1NO->O_N-3R->C_N-2R->C", + group = +""" +1 *1 O u0 r0 {2,S} {3,S} +2 *2 H u[0,1] {1,S} +3 H u0 {1,S} +4 *3 Li u0 p0 c+1 r0 +""", + kinetics = None, +) + +entry( + index = 13, + label = "Root_N-1NO->O", + group = +""" +1 *1 N u0 {2,S} {3,S} +2 *2 R u[0,1] {1,S} +3 R u0 {1,S} +4 *3 Li u0 p0 c+1 +""", + kinetics = None, +) + +entry( + index = 14, + label = "Root_N-1NO->O_Ext-2R-R", + group = +""" +1 *1 N u0 {2,S} {3,S} +2 *2 C u0 {1,S} {5,S} +3 H u0 {1,S} +4 *3 Li u0 p0 c+1 +5 C u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 15, + label = "Root_N-1NO->O_Ext-2R-R_Ext-1N-R", + group = +""" +1 *1 N u0 r0 {2,S} {3,S} {6,[S,D,T,B,Q]} +2 *2 C u0 r0 {1,S} {5,S} +3 H u0 r0 {1,S} +4 *3 Li u0 p0 c+1 r0 +5 C u0 r0 {2,S} +6 R!H ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 16, + label = "Root_N-1NO->O_2R->C", + group = +""" +1 *1 N u0 {2,S} {3,S} +2 *2 C u[0,1] {1,S} +3 H u0 {1,S} +4 *3 Li u0 p0 c+1 +""", + kinetics = None, +) + +entry( + index = 17, + label = "Root_N-1NO->O_2R->C_Ext-1N-R", + group = +""" +1 *1 N u0 {2,S} {3,S} {5,S} +2 *2 C u[0,1] {1,S} +3 H u0 {1,S} +4 *3 Li u0 p0 c+1 +5 C u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 18, + label = "Root_N-1NO->O_2R->C_Ext-1N-R_Ext-5R!H-R", + group = +""" +1 *1 N u0 {2,S} {3,S} {5,S} +2 *2 C u[0,1] {1,S} +3 H u0 {1,S} +4 *3 Li u0 p0 c+1 +5 C u0 r0 {1,S} {6,[S,D,T,B,Q]} +6 R!H ux {5,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 19, + label = "Root_N-1NO->O_N-2R->C", + group = +""" +1 *1 N u0 {2,S} {3,S} +2 *2 H u[0,1] {1,S} +3 R u0 {1,S} +4 *3 Li u0 p0 c+1 +""", + kinetics = None, +) + +entry( + index = 20, + label = "Root_N-1NO->O_N-2R->C_3R->H", + group = +""" +1 *1 N u0 {2,S} {3,S} +2 *2 H u[0,1] {1,S} +3 H u0 {1,S} +4 *3 Li u0 p0 c+1 +""", + kinetics = None, +) + +entry( + index = 21, + label = "Root_N-1NO->O_N-2R->C_3R->H_Ext-1N-R", + group = +""" +1 *1 N u0 {2,S} {3,S} {5,S} +2 *2 H u[0,1] {1,S} +3 H u0 {1,S} +4 *3 Li u0 p0 c+1 +5 C u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 22, + label = "Root_N-1NO->O_N-2R->C_3R->H_Ext-1N-R_Ext-5R!H-R", + group = +""" +1 *1 N u0 r0 {2,S} {3,S} {5,S} +2 *2 H u[0,1] {1,S} +3 H u0 {1,S} +4 *3 Li u0 p0 c+1 r0 +5 C u0 r0 {1,S} {6,[S,D,T,B,Q]} +6 R!H ux {5,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 23, + label = "Root_N-1NO->O_N-2R->C_N-3R->H", + group = +""" +1 *1 N u0 {2,S} {3,S} +2 *2 H u[0,1] {1,S} +3 C u0 {1,S} +4 *3 Li u0 p0 c+1 +""", + kinetics = None, +) + +entry( + index = 24, + label = "Root_N-1NO->O_N-2R->C_N-3R->H_Ext-3C-R", + group = +""" +1 *1 N u0 {2,S} {3,S} +2 *2 H u[0,1] {1,S} +3 C u0 {1,S} {5,[S,D,T,B,Q]} +4 *3 Li u0 p0 c+1 +5 R!H ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +tree( +""" +L1: Root + L2: Root_1NO->O + L3: Root_1NO->O_Ext-3R-R + L4: Root_1NO->O_Ext-3R-R_2R->C + L4: Root_1NO->O_Ext-3R-R_N-2R->C + L3: Root_1NO->O_3R->C + L4: Root_1NO->O_3R->C_2R->C + L5: Root_1NO->O_3R->C_2R->C_Ext-2C-R + L4: Root_1NO->O_3R->C_N-2R->C + L3: Root_1NO->O_N-3R->C + L4: Root_1NO->O_N-3R->C_2R->C + L5: Root_1NO->O_N-3R->C_2R->C_Ext-2C-R + L4: Root_1NO->O_N-3R->C_N-2R->C + L2: Root_N-1NO->O + L3: Root_N-1NO->O_Ext-2R-R + L4: Root_N-1NO->O_Ext-2R-R_Ext-1N-R + L3: Root_N-1NO->O_2R->C + L4: Root_N-1NO->O_2R->C_Ext-1N-R + L5: Root_N-1NO->O_2R->C_Ext-1N-R_Ext-5R!H-R + L3: Root_N-1NO->O_N-2R->C + L4: Root_N-1NO->O_N-2R->C_3R->H + L5: Root_N-1NO->O_N-2R->C_3R->H_Ext-1N-R + L6: Root_N-1NO->O_N-2R->C_3R->H_Ext-1N-R_Ext-5R!H-R + L4: Root_N-1NO->O_N-2R->C_N-3R->H + L5: Root_N-1NO->O_N-2R->C_N-3R->H_Ext-3C-R +""" +) + diff --git a/input/kinetics/families/Cation_NO_Substitution/rules.py b/input/kinetics/families/Cation_NO_Substitution/rules.py new file mode 100644 index 0000000000..e699ff1c98 --- /dev/null +++ b/input/kinetics/families/Cation_NO_Substitution/rules.py @@ -0,0 +1,382 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Cation_NO_Substitution/rules" +shortDesc = "" +longDesc = """ + +""" +entry( + index = 1, + label = "Root", + kinetics = ArrheniusChargeTransfer(A=(0.339735,'m^3/(mol*s)'), n=2.63972, Ea=(71.3307,'kJ/mol'), V0=(0,'V'), alpha=0.0277778, electrons=1, T0=(1,'K'), uncertainty=RateUncertainty(mu=3.823952153053182e-15, var=9.193633917678232, Tref=1000.0, N=18, data_mean=0.0, correlation='Root',), comment="""BM rule fitted to 18 training reactions at node Root + Total Standard Deviation in ln(k): 6.078558387753341"""), + rank = 11, + shortDesc = """BM rule fitted to 18 training reactions at node Root +Total Standard Deviation in ln(k): 6.078558387753341""", + longDesc = +""" +BM rule fitted to 18 training reactions at node Root +Total Standard Deviation in ln(k): 6.078558387753341 +""", +) + +entry( + index = 2, + label = "Root_1NO->O", + kinetics = ArrheniusChargeTransfer(A=(1.30887,'m^3/(mol*s)'), n=2.52389, Ea=(51.775,'kJ/mol'), V0=(0,'V'), alpha=0.0625, electrons=1, T0=(1,'K'), uncertainty=RateUncertainty(mu=-2.249383619443048e-16, var=2.336282225810139, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_1NO->O',), comment="""BM rule fitted to 8 training reactions at node Root_1NO->O + Total Standard Deviation in ln(k): 3.0642178763170635"""), + rank = 11, + shortDesc = """BM rule fitted to 8 training reactions at node Root_1NO->O +Total Standard Deviation in ln(k): 3.0642178763170635""", + longDesc = +""" +BM rule fitted to 8 training reactions at node Root_1NO->O +Total Standard Deviation in ln(k): 3.0642178763170635 +""", +) + +entry( + index = 3, + label = "Root_N-1NO->O", + kinetics = ArrheniusChargeTransfer(A=(0.115488,'m^3/(mol*s)'), n=2.73237, Ea=(86.9753,'kJ/mol'), V0=(0,'V'), alpha=0.05, electrons=1, T0=(1,'K'), uncertainty=RateUncertainty(mu=-7.422965944162058e-16, var=0.7852653031721386, Tref=1000.0, N=10, data_mean=0.0, correlation='Root_N-1NO->O',), comment="""BM rule fitted to 10 training reactions at node Root_N-1NO->O + Total Standard Deviation in ln(k): 1.7764999259866798"""), + rank = 11, + shortDesc = """BM rule fitted to 10 training reactions at node Root_N-1NO->O +Total Standard Deviation in ln(k): 1.7764999259866798""", + longDesc = +""" +BM rule fitted to 10 training reactions at node Root_N-1NO->O +Total Standard Deviation in ln(k): 1.7764999259866798 +""", +) + +entry( + index = 4, + label = "Root_1NO->O_Ext-3R-R", + kinetics = ArrheniusChargeTransfer(A=(0.731943,'m^3/(mol*s)'), n=2.46517, Ea=(51.9321,'kJ/mol'), V0=(0,'V'), alpha=0.25, electrons=1, T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=14.899976043759057, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1NO->O_Ext-3R-R',), comment="""BM rule fitted to 2 training reactions at node Root_1NO->O_Ext-3R-R + Total Standard Deviation in ln(k): 7.738375049435379"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1NO->O_Ext-3R-R +Total Standard Deviation in ln(k): 7.738375049435379""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1NO->O_Ext-3R-R +Total Standard Deviation in ln(k): 7.738375049435379 +""", +) + +entry( + index = 5, + label = "Root_1NO->O_3R->C", + kinetics = ArrheniusChargeTransfer(A=(0.0537704,'m^3/(mol*s)'), n=2.99372, Ea=(52.8544,'kJ/mol'), V0=(0,'V'), alpha=0.166667, electrons=1, T0=(1,'K'), uncertainty=RateUncertainty(mu=2.249383619443048e-16, var=0.6252581610901395, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_1NO->O_3R->C',), comment="""BM rule fitted to 3 training reactions at node Root_1NO->O_3R->C + Total Standard Deviation in ln(k): 1.585209527596837"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_1NO->O_3R->C +Total Standard Deviation in ln(k): 1.585209527596837""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_1NO->O_3R->C +Total Standard Deviation in ln(k): 1.585209527596837 +""", +) + +entry( + index = 6, + label = "Root_1NO->O_N-3R->C", + kinetics = ArrheniusChargeTransfer(A=(46.9384,'m^3/(mol*s)'), n=2.09322, Ea=(50.5908,'kJ/mol'), V0=(0,'V'), alpha=0.166667, electrons=1, T0=(1,'K'), uncertainty=RateUncertainty(mu=2.249383619443048e-16, var=5.090793804312459, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_1NO->O_N-3R->C',), comment="""BM rule fitted to 3 training reactions at node Root_1NO->O_N-3R->C + Total Standard Deviation in ln(k): 4.5232411574409275"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_1NO->O_N-3R->C +Total Standard Deviation in ln(k): 4.5232411574409275""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_1NO->O_N-3R->C +Total Standard Deviation in ln(k): 4.5232411574409275 +""", +) + +entry( + index = 7, + label = "Root_N-1NO->O_Ext-2R-R", + kinetics = ArrheniusChargeTransfer(A=(0.3923,'m^3/(mol*s)'), n=2.66478, Ea=(99.8333,'kJ/mol'), V0=(0,'V'), alpha=0.25, electrons=1, T0=(1,'K'), uncertainty=RateUncertainty(mu=2.81172952430381e-16, var=0.8047578317736759, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1NO->O_Ext-2R-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1NO->O_Ext-2R-R + Total Standard Deviation in ln(k): 1.7984136712681347"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1NO->O_Ext-2R-R +Total Standard Deviation in ln(k): 1.7984136712681347""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-1NO->O_Ext-2R-R +Total Standard Deviation in ln(k): 1.7984136712681347 +""", +) + +entry( + index = 8, + label = "Root_N-1NO->O_2R->C", + kinetics = ArrheniusChargeTransfer(A=(0.873751,'m^3/(mol*s)'), n=2.65999, Ea=(93.4166,'kJ/mol'), V0=(0,'V'), alpha=0.166667, electrons=1, T0=(1,'K'), uncertainty=RateUncertainty(mu=-7.497945398143493e-16, var=0.9378755998816197, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1NO->O_2R->C',), comment="""BM rule fitted to 3 training reactions at node Root_N-1NO->O_2R->C + Total Standard Deviation in ln(k): 1.9414651894386081"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1NO->O_2R->C +Total Standard Deviation in ln(k): 1.9414651894386081""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_N-1NO->O_2R->C +Total Standard Deviation in ln(k): 1.9414651894386081 +""", +) + +entry( + index = 9, + label = "Root_N-1NO->O_N-2R->C", + kinetics = ArrheniusChargeTransfer(A=(0.0210276,'m^3/(mol*s)'), n=2.80284, Ea=(77.9672,'kJ/mol'), V0=(0,'V'), alpha=0.1, electrons=1, T0=(1,'K'), uncertainty=RateUncertainty(mu=2.5642973261650746e-15, var=0.65182806422055, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-1NO->O_N-2R->C',), comment="""BM rule fitted to 5 training reactions at node Root_N-1NO->O_N-2R->C + Total Standard Deviation in ln(k): 1.618540298175747"""), + rank = 11, + shortDesc = """BM rule fitted to 5 training reactions at node Root_N-1NO->O_N-2R->C +Total Standard Deviation in ln(k): 1.618540298175747""", + longDesc = +""" +BM rule fitted to 5 training reactions at node Root_N-1NO->O_N-2R->C +Total Standard Deviation in ln(k): 1.618540298175747 +""", +) + +entry( + index = 10, + label = "Root_1NO->O_Ext-3R-R_2R->C", + kinetics = ArrheniusChargeTransferBM(A=(0.137812,'m^3/(mol*s)'), n=2.70251, w0=(349800,'J/mol'), E0=(34980,'J/mol'), V0=(0,'V'), alpha=0.5, electrons=0, Tmin=(300,'K'), Tmax=(3000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1NO->O_Ext-3R-R_2R->C',), comment="""BM rule fitted to 1 training reactions at node Root_1NO->O_Ext-3R-R_2R->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1NO->O_Ext-3R-R_2R->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1NO->O_Ext-3R-R_2R->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 11, + label = "Root_1NO->O_Ext-3R-R_N-2R->C", + kinetics = ArrheniusChargeTransferBM(A=(3.88747,'m^3/(mol*s)'), n=2.22783, w0=(400300,'J/mol'), E0=(40030,'J/mol'), V0=(0,'V'), alpha=0.5, electrons=0, Tmin=(300,'K'), Tmax=(3000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1NO->O_Ext-3R-R_N-2R->C',), comment="""BM rule fitted to 1 training reactions at node Root_1NO->O_Ext-3R-R_N-2R->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1NO->O_Ext-3R-R_N-2R->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1NO->O_Ext-3R-R_N-2R->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 12, + label = "Root_1NO->O_3R->C_2R->C", + kinetics = ArrheniusChargeTransfer(A=(0.00621408,'m^3/(mol*s)'), n=3.375, Ea=(58.8965,'kJ/mol'), V0=(0,'V'), alpha=0.25, electrons=1, T0=(1,'K'), uncertainty=RateUncertainty(mu=1.6870377145822858e-16, var=0.7135037538998786, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1NO->O_3R->C_2R->C',), comment="""BM rule fitted to 2 training reactions at node Root_1NO->O_3R->C_2R->C + Total Standard Deviation in ln(k): 1.6933827077834618"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1NO->O_3R->C_2R->C +Total Standard Deviation in ln(k): 1.6933827077834618""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1NO->O_3R->C_2R->C +Total Standard Deviation in ln(k): 1.6933827077834618 +""", +) + +entry( + index = 13, + label = "Root_1NO->O_3R->C_N-2R->C", + kinetics = ArrheniusChargeTransferBM(A=(4.02602,'m^3/(mol*s)'), n=2.23116, w0=(400300,'J/mol'), E0=(40030,'J/mol'), V0=(0,'V'), alpha=0.5, electrons=0, Tmin=(300,'K'), Tmax=(3000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1NO->O_3R->C_N-2R->C',), comment="""BM rule fitted to 1 training reactions at node Root_1NO->O_3R->C_N-2R->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1NO->O_3R->C_N-2R->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1NO->O_3R->C_N-2R->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 14, + label = "Root_1NO->O_N-3R->C_2R->C", + kinetics = ArrheniusChargeTransfer(A=(9.68195,'m^3/(mol*s)'), n=2.46198, Ea=(51.4641,'kJ/mol'), V0=(0,'V'), alpha=0.25, electrons=1, T0=(1,'K'), uncertainty=RateUncertainty(mu=8.435188572911429e-17, var=0.19634980008381608, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1NO->O_N-3R->C_2R->C',), comment="""BM rule fitted to 2 training reactions at node Root_1NO->O_N-3R->C_2R->C + Total Standard Deviation in ln(k): 0.8883256884075514"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1NO->O_N-3R->C_2R->C +Total Standard Deviation in ln(k): 0.8883256884075514""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1NO->O_N-3R->C_2R->C +Total Standard Deviation in ln(k): 0.8883256884075514 +""", +) + +entry( + index = 15, + label = "Root_1NO->O_N-3R->C_N-2R->C", + kinetics = ArrheniusChargeTransferBM(A=(1103.21,'m^3/(mol*s)'), n=1.35569, w0=(400300,'J/mol'), E0=(40030,'J/mol'), V0=(0,'V'), alpha=0.5, electrons=0, Tmin=(300,'K'), Tmax=(3000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1NO->O_N-3R->C_N-2R->C',), comment="""BM rule fitted to 1 training reactions at node Root_1NO->O_N-3R->C_N-2R->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1NO->O_N-3R->C_N-2R->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1NO->O_N-3R->C_N-2R->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 16, + label = "Root_N-1NO->O_Ext-2R-R_Ext-1N-R", + kinetics = ArrheniusChargeTransferBM(A=(117.529,'m^3/(mol*s)'), n=2.07905, w0=(303700,'J/mol'), E0=(30370,'J/mol'), V0=(0,'V'), alpha=0.5, electrons=0, Tmin=(300,'K'), Tmax=(3000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1NO->O_Ext-2R-R_Ext-1N-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1NO->O_Ext-2R-R_Ext-1N-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1NO->O_Ext-2R-R_Ext-1N-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1NO->O_Ext-2R-R_Ext-1N-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 17, + label = "Root_N-1NO->O_2R->C_Ext-1N-R", + kinetics = ArrheniusChargeTransfer(A=(2.17011,'m^3/(mol*s)'), n=2.5453, Ea=(97.3379,'kJ/mol'), V0=(0,'V'), alpha=0.25, electrons=1, T0=(1,'K'), uncertainty=RateUncertainty(mu=2.81172952430381e-17, var=0.32578247857116904, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1NO->O_2R->C_Ext-1N-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1NO->O_2R->C_Ext-1N-R + Total Standard Deviation in ln(k): 1.1442498152233505"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1NO->O_2R->C_Ext-1N-R +Total Standard Deviation in ln(k): 1.1442498152233505""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-1NO->O_2R->C_Ext-1N-R +Total Standard Deviation in ln(k): 1.1442498152233505 +""", +) + +entry( + index = 18, + label = "Root_N-1NO->O_N-2R->C_3R->H", + kinetics = ArrheniusChargeTransfer(A=(0.0395507,'m^3/(mol*s)'), n=2.73403, Ea=(82.3125,'kJ/mol'), V0=(0,'V'), alpha=0.166667, electrons=1, T0=(1,'K'), uncertainty=RateUncertainty(mu=-6.748150858329144e-16, var=0.700188362203178, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1NO->O_N-2R->C_3R->H',), comment="""BM rule fitted to 3 training reactions at node Root_N-1NO->O_N-2R->C_3R->H + Total Standard Deviation in ln(k): 1.6775073567792615"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1NO->O_N-2R->C_3R->H +Total Standard Deviation in ln(k): 1.6775073567792615""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_N-1NO->O_N-2R->C_3R->H +Total Standard Deviation in ln(k): 1.6775073567792615 +""", +) + +entry( + index = 19, + label = "Root_N-1NO->O_N-2R->C_N-3R->H", + kinetics = ArrheniusChargeTransfer(A=(0.00815164,'m^3/(mol*s)'), n=2.90606, Ea=(71.4493,'kJ/mol'), V0=(0,'V'), alpha=0.25, electrons=1, T0=(1,'K'), uncertainty=RateUncertainty(mu=-2.81172952430381e-16, var=0.16223107893088848, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1NO->O_N-2R->C_N-3R->H',), comment="""BM rule fitted to 2 training reactions at node Root_N-1NO->O_N-2R->C_N-3R->H + Total Standard Deviation in ln(k): 0.8074655781874773"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1NO->O_N-2R->C_N-3R->H +Total Standard Deviation in ln(k): 0.8074655781874773""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-1NO->O_N-2R->C_N-3R->H +Total Standard Deviation in ln(k): 0.8074655781874773 +""", +) + +entry( + index = 20, + label = "Root_1NO->O_3R->C_2R->C_Ext-2C-R", + kinetics = ArrheniusChargeTransferBM(A=(0.000236033,'m^3/(mol*s)'), n=3.84908, w0=(349800,'J/mol'), E0=(34980,'J/mol'), V0=(0,'V'), alpha=0.5, electrons=0, Tmin=(300,'K'), Tmax=(3000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1NO->O_3R->C_2R->C_Ext-2C-R',), comment="""BM rule fitted to 1 training reactions at node Root_1NO->O_3R->C_2R->C_Ext-2C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1NO->O_3R->C_2R->C_Ext-2C-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1NO->O_3R->C_2R->C_Ext-2C-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 21, + label = "Root_1NO->O_N-3R->C_2R->C_Ext-2C-R", + kinetics = ArrheniusChargeTransferBM(A=(0.609636,'m^3/(mol*s)'), n=2.90468, w0=(349800,'J/mol'), E0=(34980,'J/mol'), V0=(0,'V'), alpha=0.5, electrons=0, Tmin=(300,'K'), Tmax=(3000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1NO->O_N-3R->C_2R->C_Ext-2C-R',), comment="""BM rule fitted to 1 training reactions at node Root_1NO->O_N-3R->C_2R->C_Ext-2C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1NO->O_N-3R->C_2R->C_Ext-2C-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1NO->O_N-3R->C_2R->C_Ext-2C-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 22, + label = "Root_N-1NO->O_2R->C_Ext-1N-R_Ext-5R!H-R", + kinetics = ArrheniusChargeTransferBM(A=(1.61257,'m^3/(mol*s)'), n=2.55041, w0=(303700,'J/mol'), E0=(30370,'J/mol'), V0=(0,'V'), alpha=0.5, electrons=0, Tmin=(300,'K'), Tmax=(3000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1NO->O_2R->C_Ext-1N-R_Ext-5R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1NO->O_2R->C_Ext-1N-R_Ext-5R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1NO->O_2R->C_Ext-1N-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1NO->O_2R->C_Ext-1N-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 23, + label = "Root_N-1NO->O_N-2R->C_3R->H_Ext-1N-R", + kinetics = ArrheniusChargeTransfer(A=(0.00998483,'m^3/(mol*s)'), n=2.88005, Ea=(79.901,'kJ/mol'), V0=(0,'V'), alpha=0.25, electrons=1, T0=(1,'K'), uncertainty=RateUncertainty(mu=1.124691809721524e-16, var=2.344383112979754, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1NO->O_N-2R->C_3R->H_Ext-1N-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1NO->O_N-2R->C_3R->H_Ext-1N-R + Total Standard Deviation in ln(k): 3.069525754438298"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1NO->O_N-2R->C_3R->H_Ext-1N-R +Total Standard Deviation in ln(k): 3.069525754438298""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-1NO->O_N-2R->C_3R->H_Ext-1N-R +Total Standard Deviation in ln(k): 3.069525754438298 +""", +) + +entry( + index = 24, + label = "Root_N-1NO->O_N-2R->C_N-3R->H_Ext-3C-R", + kinetics = ArrheniusChargeTransferBM(A=(0.00331961,'m^3/(mol*s)'), n=3.0459, w0=(344200,'J/mol'), E0=(34420,'J/mol'), V0=(0,'V'), alpha=0.5, electrons=0, Tmin=(300,'K'), Tmax=(3000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1NO->O_N-2R->C_N-3R->H_Ext-3C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1NO->O_N-2R->C_N-3R->H_Ext-3C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1NO->O_N-2R->C_N-3R->H_Ext-3C-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1NO->O_N-2R->C_N-3R->H_Ext-3C-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 25, + label = "Root_N-1NO->O_N-2R->C_3R->H_Ext-1N-R_Ext-5R!H-R", + kinetics = ArrheniusChargeTransferBM(A=(0.00225166,'m^3/(mol*s)'), n=2.99604, w0=(344200,'J/mol'), E0=(34420,'J/mol'), V0=(0,'V'), alpha=0.5, electrons=0, Tmin=(300,'K'), Tmax=(3000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1NO->O_N-2R->C_3R->H_Ext-1N-R_Ext-5R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1NO->O_N-2R->C_3R->H_Ext-1N-R_Ext-5R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1NO->O_N-2R->C_3R->H_Ext-1N-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1NO->O_N-2R->C_3R->H_Ext-1N-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) diff --git a/input/kinetics/families/Cation_NO_Substitution/training/dictionary.txt b/input/kinetics/families/Cation_NO_Substitution/training/dictionary.txt new file mode 100644 index 0000000000..51072ca4bb --- /dev/null +++ b/input/kinetics/families/Cation_NO_Substitution/training/dictionary.txt @@ -0,0 +1,301 @@ +C3H8O +1 *1 O u0 p2 c0 {2,S} {4,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +Li +1 *3 Li u0 p0 c+1 + +CH3LiO +1 *1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 *3 Li u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +C2H5 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *2 C u1 p0 c0 {1,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} + +C2H7N +1 *1 N u0 p1 c0 {2,S} {3,S} {10,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {1,S} + +CH4LiN +1 *1 N u0 p1 c0 {2,S} {3,S} {7,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 *3 Li u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {1,S} + +CH3 +multiplicity 2 +1 *2 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +C2H7N-2 +1 *1 N u0 p1 c0 {2,S} {3,S} {10,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *2 H u0 p0 c0 {1,S} + +C2H6LiN +1 *1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 *3 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} + +H +multiplicity 2 +1 *2 H u1 p0 c0 + +C3H9N +1 *1 N u0 p1 c0 {2,S} {4,S} {13,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {1,S} + +C3H9N-2 +1 *1 N u0 p1 c0 {2,S} {4,S} {13,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 *2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {1,S} + +C2H6LiN-2 +1 *1 N u0 p1 c0 {2,S} {4,S} {10,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 *3 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {1,S} + +C3H9N-3 +1 *1 N u0 p1 c0 {2,S} {4,S} {13,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 *2 H u0 p0 c0 {1,S} + +C3H8LiN +1 *1 N u0 p1 c0 {2,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +5 *3 Li u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} + +H2O +1 *1 O u0 p2 c0 {2,S} {3,S} +2 *2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +HLiO +1 *1 O u0 p2 c0 {2,S} {3,S} +2 *3 Li u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +H3N +1 *1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +H2LiN +1 *1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *3 Li u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +CH4O +1 *1 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *2 H u0 p0 c0 {1,S} + +CH4O-2 +1 *1 O u0 p2 c0 {2,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} + +CH5N +1 *1 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *2 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} + +C2H6O +1 *1 O u0 p2 c0 {2,S} {9,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} + +C2H6O-2 +1 *1 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *2 H u0 p0 c0 {1,S} + +C2H5LiO +1 *1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 *3 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +C2H7N-3 +1 *1 N u0 p1 c0 {2,S} {9,S} {10,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} + +C2H6O-3 +1 *1 O u0 p2 c0 {2,S} {3,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +C3H8O-2 +1 *1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 *2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +CH5N-2 +1 *1 N u0 p1 c0 {2,S} {6,S} {7,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} + +C2H7N-4 +1 *1 N u0 p1 c0 {2,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *2 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} + diff --git a/input/kinetics/families/Cation_NO_Substitution/training/reactions.py b/input/kinetics/families/Cation_NO_Substitution/training/reactions.py new file mode 100644 index 0000000000..c22ead2a11 --- /dev/null +++ b/input/kinetics/families/Cation_NO_Substitution/training/reactions.py @@ -0,0 +1,243 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Cation_NO_Substitution/training" +shortDesc = "Reaction kinetics used to generate rate rules" +longDesc = """ +Put kinetic parameters for specific reactions in this file to use as a +training set for generating rate rules to populate this kinetics family. +""" +entry( + index = 1, + label = "C3H8O + Li <=> CH3LiO + C2H5", + degeneracy = 1.0, + kinetics = ArrheniusChargeTransfer(A=(236.033,'cm^3/(mol*s)'), n=3.84908, Ea=(56.4483,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.07254, dn = +|- 0.00912116, dEa = +|- 0.0521614 kJ/mol"""), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryChargedKinetics +Original entry: [Lip] + COCC <=> [Li]OC + C[CH2] +""", +) + +entry( + index = 2, + label = "C2H7N + Li <=> CH4LiN + CH3", + degeneracy = 2.0, + kinetics = ArrheniusChargeTransfer(A=(5.84081e+06,'cm^3/(mol*s)'), n=2.5402, Ea=(97.8358,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=5.9720845035693655,B=-11.11835148496454,E=1.2672065293713617,L=34.51723438776737,A=-10.461680798130194,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.31573, dn = +|- 0.0357396, dEa = +|- 0.204385 kJ/mol"""), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryChargedKinetics +Original entry: [Lip] + CNC <=> [Li]NC + [CH3] +""", +) + +entry( + index = 3, + label = "C2H7N-2 + Li <=> C2H6LiN + H", + degeneracy = 1.0, + kinetics = ArrheniusChargeTransfer(A=(20017.2,'cm^3/(mol*s)'), n=2.76621, Ea=(72.0709,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.996332219215656,B=1.029302623121347,E=1.007550487792502,L=7.3685642232941575,A=0.4814345945968402,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.20383, dn = +|- 0.024163, dEa = +|- 0.138181 kJ/mol"""), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryChargedKinetics +Original entry: [Lip] + CNC <=> [Li]N(C)C + [H] +""", +) + +entry( + index = 4, + label = "C3H9N + Li <=> CH4LiN + C2H5", + degeneracy = 1.0, + kinetics = ArrheniusChargeTransfer(A=(1.17529e+08,'cm^3/(mol*s)'), n=2.07905, Ea=(110.968,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=0.9175438008860265,B=1.1395826064596657,E=0.4944811262263229,L=5.415263196320309,A=0.6943364764189893,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.06164, dn = +|- 0.00779066, dEa = +|- 0.0445526 kJ/mol"""), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryChargedKinetics +Original entry: [Lip] + CNCC <=> [Li]NC + C[CH2] +""", +) + +entry( + index = 5, + label = "C3H9N-2 + Li <=> C2H6LiN-2 + CH3", + degeneracy = 1.0, + kinetics = ArrheniusChargeTransfer(A=(1.61257e+06,'cm^3/(mol*s)'), n=2.55041, Ea=(96.84,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.877486735996646,B=0.6916407047808263,E=0.748415650862252,L=5.385263016210897,A=0.5210754074032086,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.25373, dn = +|- 0.029453, dEa = +|- 0.168434 kJ/mol"""), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryChargedKinetics +Original entry: [Lip] + CNCC <=> [Li]NCC + [CH3] +""", +) + +entry( + index = 6, + label = "C3H9N-3 + Li <=> C3H8LiN + H", + degeneracy = 1.0, + kinetics = ArrheniusChargeTransfer(A=(3319.61,'cm^3/(mol*s)'), n=3.0459, Ea=(70.8277,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.1131935806214712,B=1.1556454917670655,E=1.2169728270193971,L=7.839572648134702,A=0.31656236651087616,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.28575, dn = +|- 0.0327372, dEa = +|- 0.187215 kJ/mol"""), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryChargedKinetics +Original entry: [Lip] + CNCC <=> [Li]N(C)CC + [H] +""", +) + +entry( + index = 7, + label = "H2O + Li <=> HLiO + H", + degeneracy = 2.0, + kinetics = ArrheniusChargeTransfer(A=(2.20642e+09,'cm^3/(mol*s)'), n=1.35569, Ea=(48.8442,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.6576610150461983,B=2.4435784684265482,E=0.404796645816695,L=7.698368077501874,A=0.9750486732350473,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.12448, dn = +|- 0.0152811, dEa = +|- 0.0873886 kJ/mol"""), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryChargedKinetics +Original entry: [Lip] + O <=> [Li]O + [H] +""", +) + +entry( + index = 8, + label = "H3N + Li <=> H2LiN + H", + degeneracy = 3.0, + kinetics = ArrheniusChargeTransfer(A=(1.86167e+06,'cm^3/(mol*s)'), n=2.44198, Ea=(87.1355,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.9471505265788214,B=1.7274624400621788,E=0.6115119617819315,L=6.871072605917964,A=0.6704069036466952,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.22038, dn = +|- 0.025941, dEa = +|- 0.148349 kJ/mol"""), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryChargedKinetics +Original entry: [Lip] + N <=> [Li]N + [H] +""", +) + +entry( + index = 9, + label = "CH4O + Li <=> CH3LiO + H", + degeneracy = 1.0, + kinetics = ArrheniusChargeTransfer(A=(4.02602e+06,'cm^3/(mol*s)'), n=2.23116, Ea=(40.7702,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.4067121409688057,B=1.4628968939845368,E=0.9656443938025181,L=7.661570379273675,A=0.443175955652443,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.0796, dn = +|- 0.00997547, dEa = +|- 0.057047 kJ/mol"""), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryChargedKinetics +Original entry: [Lip] + CO <=> [Li]OC + [H] +""", +) + +entry( + index = 10, + label = "CH4O-2 + Li <=> HLiO + CH3", + degeneracy = 1.0, + kinetics = ArrheniusChargeTransfer(A=(1.53764e+08,'cm^3/(mol*s)'), n=2.01928, Ea=(47.7262,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.4173362998736376,B=2.357499252462657,E=0.5167298959343533,L=7.9017680525604375,A=1.0064038665607862,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.49606, dn = +|- 0.0524693, dEa = +|- 0.300058 kJ/mol"""), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryChargedKinetics +Original entry: [Lip] + CO <=> [Li]O + [CH3] +""", +) + +entry( + index = 11, + label = "CH5N + Li <=> CH4LiN + H", + degeneracy = 2.0, + kinetics = ArrheniusChargeTransfer(A=(88554.1,'cm^3/(mol*s)'), n=2.76407, Ea=(81.1221,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=-5.4761368991675985,B=-6.829449919467144,E=14.43663245128814,L=28.957970295010895,A=0.4259943743771139,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.19079, dn = +|- 0.0227446, dEa = +|- 0.13007 kJ/mol"""), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryChargedKinetics +Original entry: [Lip] + CN <=> [Li]NC + [H] +""", +) + +entry( + index = 12, + label = "C2H6O + Li <=> HLiO + C2H5", + degeneracy = 1.0, + kinetics = ArrheniusChargeTransfer(A=(609636,'cm^3/(mol*s)'), n=2.90468, Ea=(55.2021,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.9913576154323054,B=3.1755887609180435,E=-0.2623364392566645,L=7.244831699370673,A=0.5572363451823703,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.27825, dn = +|- 0.0319751, dEa = +|- 0.182857 kJ/mol"""), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryChargedKinetics +Original entry: [Lip] + CCO <=> [Li]O + C[CH2] +""", +) + +entry( + index = 13, + label = "C2H6O-2 + Li <=> C2H5LiO + H", + degeneracy = 1.0, + kinetics = ArrheniusChargeTransfer(A=(3.88747e+06,'cm^3/(mol*s)'), n=2.22783, Ea=(40.8372,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=-8.623486006056842,B=14.917486429580572,E=-5.719694357458241,L=40.120001635540106,A=-6.502228345652631,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.09972, dn = +|- 0.0123813, dEa = +|- 0.0708054 kJ/mol"""), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryChargedKinetics +Original entry: [Lip] + CCO <=> [Li]OCC + [H] +""", +) + +entry( + index = 14, + label = "C2H7N-3 + Li <=> H2LiN + C2H5", + degeneracy = 1.0, + kinetics = ArrheniusChargeTransfer(A=(1309.46,'cm^3/(mol*s)'), n=3.2505, Ea=(88.6985,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.6195332200790409,B=2.120893670736446,E=10.142480436000628,L=-0.8781474558081529,A=3.410407959634951,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.25466, dn = +|- 0.0295493, dEa = +|- 0.168984 kJ/mol"""), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryChargedKinetics +Original entry: [Lip] + CCN <=> [Li]N + C[CH2] +""", +) + +entry( + index = 15, + label = "C2H6O-3 + Li <=> CH3LiO + CH3", + degeneracy = 2.0, + kinetics = ArrheniusChargeTransfer(A=(327198,'cm^3/(mol*s)'), n=2.90093, Ea=(61.3447,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.223920620501668,B=0.8264175269682525,E=0.40415741933873844,L=5.605210034978575,A=0.4397271958947774,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.20785, dn = +|- 0.0245968, dEa = +|- 0.140662 kJ/mol"""), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryChargedKinetics +Original entry: [Lip] + COC <=> [Li]OC + [CH3] +""", +) + +entry( + index = 16, + label = "C3H8O-2 + Li <=> C2H5LiO + CH3", + degeneracy = 1.0, + kinetics = ArrheniusChargeTransfer(A=(137812,'cm^3/(mol*s)'), n=2.70251, Ea=(63.027,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.091886494292463,B=0.5254418313743373,E=1.2963729646265112,L=5.721969023897385,A=0.6575614317431779,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.12328, dn = +|- 0.0151425, dEa = +|- 0.086596 kJ/mol"""), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryChargedKinetics +Original entry: [Lip] + COCC <=> [Li]OCC + [CH3] +""", +) + +entry( + index = 17, + label = "CH5N-2 + Li <=> H2LiN + CH3", + degeneracy = 1.0, + kinetics = ArrheniusChargeTransfer(A=(141645,'cm^3/(mol*s)'), n=2.88935, Ea=(85.5741,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=0.8306578175990244,B=1.956506108230911,E=0.011774617070094268,L=6.100850860272114,A=1.0441801517777485,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.50683, dn = +|- 0.0534042, dEa = +|- 0.305404 kJ/mol"""), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryChargedKinetics +Original entry: [Lip] + CN <=> [Li]N + [CH3] +""", +) + +entry( + index = 18, + label = "C2H7N-4 + Li <=> C2H6LiN-2 + H", + degeneracy = 2.0, + kinetics = ArrheniusChargeTransfer(A=(4503.32,'cm^3/(mol*s)'), n=2.99604, Ea=(78.6799,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.9852422925798727,B=1.2991389460904967,E=1.413033851489418,L=7.445245509701895,A=0.5371087291175491,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.17557, dn = +|- 0.0210685, dEa = +|- 0.120485 kJ/mol"""), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryChargedKinetics +Original entry: [Lip] + CCN <=> [Li]NCC + [H] +""", +) + diff --git a/input/kinetics/families/Cation_R_Recombination/groups.py b/input/kinetics/families/Cation_R_Recombination/groups.py new file mode 100644 index 0000000000..e1fef9411e --- /dev/null +++ b/input/kinetics/families/Cation_R_Recombination/groups.py @@ -0,0 +1,121 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Cation_R_Recombination/groups" +shortDesc = "" +longDesc = """ + +""" + +template(reactants=["Root"], products=["Y_Y"], ownReverse=False) + +reverse = "Cation_Bond_Dissociation" +reversible = True + +reactantNum = 2 + +productNum = 1 + +autoGenerated = True + +allowChargedSpecies = True + +electrons = -1 + +recipe(actions=[ + ['LOSE_CHARGE', '*1', 1], + ['FORM_BOND', '*1', 1, '*2'], + ['LOSE_RADICAL', '*2', 1], +]) + +entry( + index = 0, + label = "Root", + group = +""" +1 *1 Li+ u0 p0 c+1 +2 *2 R u1 +""", + kinetics = None, +) + +entry( + index = 1, + label = "Root_2R->C", + group = +""" +1 *1 Li+ u0 p0 c+1 +2 *2 C u1 +""", + kinetics = None, +) + +entry( + index = 2, + label = "Root_2R->C_Ext-2C-R", + group = +""" +1 *1 Li+ u0 p0 c+1 +2 *2 C u1 {3,[S,D,T,B,Q]} +3 R!H ux {2,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 3, + label = "Root_N-2R->C", + group = +""" +1 *1 Li+ u0 p0 c+1 +2 *2 [S,F,I,O,Br,Si,P,Li,H,Cl,N] u1 +""", + kinetics = None, +) + +entry( + index = 4, + label = "Root_N-2R->C_Ext-2BrClFHILiNOPSSi-R", + group = +""" +1 *1 Li+ u0 p0 c+1 +2 *2 [S,F,I,O,Br,Si,P,Li,H,Cl,N] u1 {3,[S,D,T,B,Q]} +3 R!H ux {2,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 5, + label = "Root_N-2R->C_2BrClFHILiNOPSSi->S", + group = +""" +1 *1 Li+ u0 p0 c+1 +2 *2 S u1 +""", + kinetics = None, +) + +entry( + index = 6, + label = "Root_N-2R->C_N-2BrClFHILiNOPSSi->S", + group = +""" +1 *1 Li+ u0 p0 c+1 +2 *2 N u1 +""", + kinetics = None, +) + +tree( +""" +L1: Root + L2: Root_2R->C + L3: Root_2R->C_Ext-2C-R + L2: Root_N-2R->C + L3: Root_N-2R->C_Ext-2BrClFHILiNOPSSi-R + L3: Root_N-2R->C_2BrClFHILiNOPSSi->S + L3: Root_N-2R->C_N-2BrClFHILiNOPSSi->S +""" +) + diff --git a/input/kinetics/families/Cation_R_Recombination/rules.py b/input/kinetics/families/Cation_R_Recombination/rules.py new file mode 100644 index 0000000000..8d5d60ed2b --- /dev/null +++ b/input/kinetics/families/Cation_R_Recombination/rules.py @@ -0,0 +1,92 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Cation_R_Recombination/rules" +shortDesc = "" +longDesc = """ + +""" +entry( + index = 1, + label = "Root", + kinetics = Marcus(A=(1.73e+06,'m^3/(mol*s)'), n=2, lmbd_i_coefs=[33460.9,-0.743262,-0.00216677,8.22742e-07], beta=(1.2e+10,'1/m'), wr=(0,'kJ/mol'), wp=(0,'kJ/mol'), lmbd_o=(0,'J/mol'), comment="""Marcus rule fitted to 5 training reactions at node Root"""), + rank = 11, + shortDesc = """Marcus rule fitted to 5 training reactions at node Root""", + longDesc = +""" +Marcus rule fitted to 5 training reactions at node Root +""", +) + +entry( + index = 2, + label = "Root_2R->C", + kinetics = Marcus(A=(1.73e+06,'m^3/(mol*s)'), n=2, lmbd_i_coefs=[51487.7,-0.166019,-0.00176034,4.42738e-07], beta=(1.2e+10,'1/m'), wr=(0,'kJ/mol'), wp=(0,'kJ/mol'), lmbd_o=(0,'J/mol'), comment="""Marcus rule fitted to 2 training reactions at node Root_2R->C"""), + rank = 11, + shortDesc = """Marcus rule fitted to 2 training reactions at node Root_2R->C""", + longDesc = +""" +Marcus rule fitted to 2 training reactions at node Root_2R->C +""", +) + +entry( + index = 3, + label = "Root_N-2R->C", + kinetics = Marcus(A=(1.73e+06,'m^3/(mol*s)'), n=2, lmbd_i_coefs=[21443.1,-1.12809,-0.00243772,1.07608e-06], beta=(1.2e+10,'1/m'), wr=(0,'kJ/mol'), wp=(0,'kJ/mol'), lmbd_o=(0,'J/mol'), comment="""Marcus rule fitted to 3 training reactions at node Root_N-2R->C"""), + rank = 11, + shortDesc = """Marcus rule fitted to 3 training reactions at node Root_N-2R->C""", + longDesc = +""" +Marcus rule fitted to 3 training reactions at node Root_N-2R->C +""", +) + +entry( + index = 4, + label = "Root_2R->C_Ext-2C-R", + kinetics = Marcus(A=(1.73e+06,'m^3/(mol*s)'), n=2, lmbd_i_coefs=[51072.9,0.770449,0.00461441,-2.38037e-06], beta=(1.2e+10,'1/m'), wr=(0,'kJ/mol'), wp=(0,'kJ/mol'), lmbd_o=(0,'J/mol'), comment="""Marcus rule fitted to 1 training reactions at node Root_2R->C_Ext-2C-R"""), + rank = 11, + shortDesc = """Marcus rule fitted to 1 training reactions at node Root_2R->C_Ext-2C-R""", + longDesc = +""" +Marcus rule fitted to 1 training reactions at node Root_2R->C_Ext-2C-R +""", +) + +entry( + index = 5, + label = "Root_N-2R->C_Ext-2BrClFHILiNOPSSi-R", + kinetics = Marcus(A=(1.73e+06,'m^3/(mol*s)'), n=2, lmbd_i_coefs=[22140,-3.52755,-0.00528491,2.76922e-06], beta=(1.2e+10,'1/m'), wr=(0,'kJ/mol'), wp=(0,'kJ/mol'), lmbd_o=(0,'J/mol'), comment="""Marcus rule fitted to 1 training reactions at node Root_N-2R->C_Ext-2BrClFHILiNOPSSi-R"""), + rank = 11, + shortDesc = """Marcus rule fitted to 1 training reactions at node Root_N-2R->C_Ext-2BrClFHILiNOPSSi-R""", + longDesc = +""" +Marcus rule fitted to 1 training reactions at node Root_N-2R->C_Ext-2BrClFHILiNOPSSi-R +""", +) + +entry( + index = 6, + label = "Root_N-2R->C_2BrClFHILiNOPSSi->S", + kinetics = Marcus(A=(1.73e+06,'m^3/(mol*s)'), n=2, lmbd_i_coefs=[20364.7,0.177444,-0.000702861,-3.39533e-08], beta=(1.2e+10,'1/m'), wr=(0,'kJ/mol'), wp=(0,'kJ/mol'), lmbd_o=(0,'J/mol'), comment="""Marcus rule fitted to 1 training reactions at node Root_N-2R->C_2BrClFHILiNOPSSi->S"""), + rank = 11, + shortDesc = """Marcus rule fitted to 1 training reactions at node Root_N-2R->C_2BrClFHILiNOPSSi->S""", + longDesc = +""" +Marcus rule fitted to 1 training reactions at node Root_N-2R->C_2BrClFHILiNOPSSi->S +""", +) + +entry( + index = 7, + label = "Root_N-2R->C_N-2BrClFHILiNOPSSi->S", + kinetics = Marcus(A=(1.73e+06,'m^3/(mol*s)'), n=2, lmbd_i_coefs=[21824.5,-0.0341626,-0.0013254,4.92966e-07], beta=(1.2e+10,'1/m'), wr=(0,'kJ/mol'), wp=(0,'kJ/mol'), lmbd_o=(0,'J/mol'), comment="""Marcus rule fitted to 1 training reactions at node Root_N-2R->C_N-2BrClFHILiNOPSSi->S"""), + rank = 11, + shortDesc = """Marcus rule fitted to 1 training reactions at node Root_N-2R->C_N-2BrClFHILiNOPSSi->S""", + longDesc = +""" +Marcus rule fitted to 1 training reactions at node Root_N-2R->C_N-2BrClFHILiNOPSSi->S +""", +) + diff --git a/input/kinetics/families/Cation_R_Recombination/training/dictionary.txt b/input/kinetics/families/Cation_R_Recombination/training/dictionary.txt new file mode 100644 index 0000000000..d1060d8577 --- /dev/null +++ b/input/kinetics/families/Cation_R_Recombination/training/dictionary.txt @@ -0,0 +1,77 @@ +NH2 +multiplicity 2 +1 *2 N u1 p1 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +Li +1 *1 Li u0 p0 c+1 + +NH2Li +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *1 Li u0 p0 c0 {1,S} + +C2H5 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *2 C u1 p0 c0 {1,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} + +C2H5Li +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *1 Li u0 p0 c0 {2,S} + +CH3 +multiplicity 2 +1 *2 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +CH3Li +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *1 Li u0 p0 c0 {1,S} + +CH3NH +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *2 N u1 p1 c0 {1,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} + +CH3NHLi +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *2 N u0 p1 c0 {1,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *1 Li u0 p0 c0 {2,S} + +SH +multiplicity 2 +1 *2 S u1 p2 c0 {2,S} +2 H u0 p0 c0 {1,S} + +SHLi +1 *2 S u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *1 Li u0 p0 c0 {1,S} + diff --git a/input/kinetics/families/Cation_R_Recombination/training/reactions.py b/input/kinetics/families/Cation_R_Recombination/training/reactions.py new file mode 100644 index 0000000000..8a1fcec8cd --- /dev/null +++ b/input/kinetics/families/Cation_R_Recombination/training/reactions.py @@ -0,0 +1,69 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Cation_R_Recombination/training" +shortDesc = "Reaction kinetics used to generate rate rules" +longDesc = """ +Put kinetic parameters for specific reactions in this file to use as a +training set for generating rate rules to populate this kinetics family. +""" +entry( + index = 0, + label = "NH2 + Li <=> NH2Li", + degeneracy = 1.0, + kinetics = Marcus(A=(1.73e+06,'m^3/(mol*s)'), n=2, lmbd_i_coefs=[21824.5,-0.0341626,-0.0013254,4.92966e-07], beta=(1.2e+10,'m^-1'), wr=(0,'J/mol'), wp=(0,'J/mol'), lmbd_o=(0,'J/mol')), + rank = 3, + longDesc = +""" +Calculated using a geometric mean with the four point method at ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvp +""", +) + +entry( + index = 1, + label = "C2H5 + Li <=> C2H5Li", + degeneracy = 1.0, + kinetics = Marcus(A=(1.73e+06,'m^3/(mol*s)'), n=2, lmbd_i_coefs=[51072.9,0.770449,0.00461441,-2.38037e-06], beta=(1.2e+10,'m^-1'), wr=(0,'J/mol'), wp=(0,'J/mol'), lmbd_o=(0,'J/mol')), + rank = 3, + longDesc = +""" +Calculated using a geometric mean with the four point method at ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvp +""", +) + +entry( + index = 2, + label = "CH3 + Li <=> CH3Li", + degeneracy = 1.0, + kinetics = Marcus(A=(1.73e+06,'m^3/(mol*s)'), n=2, lmbd_i_coefs=[51902.4,-1.10249,-0.00813508,3.26585e-06], beta=(1.2e+10,'m^-1'), wr=(0,'J/mol'), wp=(0,'J/mol'), lmbd_o=(0,'J/mol')), + rank = 3, + longDesc = +""" +Calculated using a geometric mean with the four point method at ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvp +""", +) + +entry( + index = 3, + label = "CH3NH + Li <=> CH3NHLi", + degeneracy = 1.0, + kinetics = Marcus(A=(1.73e+06,'m^3/(mol*s)'), n=2, lmbd_i_coefs=[22140,-3.52755,-0.00528491,2.76922e-06], beta=(1.2e+10,'m^-1'), wr=(0,'J/mol'), wp=(0,'J/mol'), lmbd_o=(0,'J/mol')), + rank = 3, + longDesc = +""" +Calculated using a geometric mean with the four point method at ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvp +""", +) + +entry( + index = 4, + label = "SH + Li <=> SHLi", + degeneracy = 1.0, + kinetics = Marcus(A=(1.73e+06,'m^3/(mol*s)'), n=2, lmbd_i_coefs=[20364.7,0.177444,-0.000702861,-3.39533e-08], beta=(1.2e+10,'m^-1'), wr=(0,'J/mol'), wp=(0,'J/mol'), lmbd_o=(0,'J/mol')), + rank = 3, + longDesc = +""" +Calculated using a geometric mean with the four point method at ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvp +""", +) + diff --git a/input/kinetics/families/H_Abstraction/groups.py b/input/kinetics/families/H_Abstraction/groups.py index e1c5d81fc9..a47bd3dc77 100644 --- a/input/kinetics/families/H_Abstraction/groups.py +++ b/input/kinetics/families/H_Abstraction/groups.py @@ -42,7 +42,7 @@ entry( index = 3, label = "C_quartet_H", - group = + group = """ 1 *1 C u3 p0 {2,S} 2 *2 H u0 p0 {1,S} @@ -53,7 +53,7 @@ entry( index = 4, label = "C_doublet_H", - group = + group = """ 1 *1 C u1 p1 {2,S} 2 *2 H u0 p0 {1,S} @@ -71,7 +71,7 @@ entry( index = 6, label = "CH2_triplet_H", - group = + group = """ 1 *1 Cs u2 {2,S} {3,S} 2 *2 H u0 {1,S} @@ -83,7 +83,7 @@ entry( index = 7, label = "CH2_singlet_H", - group = + group = """ 1 *1 C u0 p1 {2,S} {3,S} 2 *2 H u0 {1,S} @@ -95,7 +95,7 @@ entry( index = 8, label = "NH_triplet_H", - group = + group = """ 1 *1 N u2 p1 {2,S} 2 *2 H u0 {1,S} @@ -106,7 +106,7 @@ entry( index = 9, label = "NH_singlet_H", - group = + group = """ 1 *1 N u0 p2 {2,S} 2 *2 H u0 {1,S} @@ -117,7 +117,7 @@ entry( index = 10, label = "Xrad_H", - group = + group = """ 1 *1 R!H u1 {2,S} 2 *2 H u0 {1,S} @@ -128,7 +128,7 @@ entry( index = 11, label = "C_rad_H", - group = + group = """ 1 *1 C u1 {2,S} 2 *2 H u0 {1,S} @@ -139,7 +139,7 @@ entry( index = 12, label = "CH3_rad_H", - group = + group = """ 1 *1 Cs u1 {2,S} {3,S} {4,S} 2 *2 H u0 {1,S} @@ -152,7 +152,7 @@ entry( index = 13, label = "Cs/H2/OneDeN", - group = + group = """ 1 *1 C u1 {2,S} {3,S} {4,S} 2 *2 H u0 {1,S} @@ -165,7 +165,7 @@ entry( index = 14, label = "OH_rad_H", - group = + group = """ 1 *1 O u1 {2,S} 2 *2 H u0 {1,S} @@ -176,7 +176,7 @@ entry( index = 15, label = "Srad_H", - group = + group = """ 1 *1 S u1 {2,S} 2 *2 H u0 {1,S} @@ -187,7 +187,7 @@ entry( index = 16, label = "N3s_rad_H", - group = + group = """ 1 *1 N3s u1 {2,S} 2 *2 H u0 {1,S} @@ -198,7 +198,7 @@ entry( index = 17, label = "NH2_rad_H", - group = + group = """ 1 *1 N3s u1 {2,S} {3,S} 2 *2 H u0 {1,S} @@ -210,7 +210,7 @@ entry( index = 18, label = "N3s_rad_H_pri", - group = + group = """ 1 *1 N3s u1 {2,S} {3,S} 2 *2 H u0 {1,S} @@ -222,7 +222,7 @@ entry( index = 19, label = "N3s_rad_H/H/NonDeN", - group = + group = """ 1 *1 N3s u1 {2,S} {3,S} 2 *2 H u0 {1,S} @@ -245,7 +245,7 @@ entry( index = 20, label = "X_H", - group = + group = """ 1 *1 R u0 {2,S} 2 *2 H u0 {1,S} @@ -256,7 +256,7 @@ entry( index = 21, label = "H2", - group = + group = """ 1 *1 H u0 {2,S} 2 *2 H u0 {1,S} @@ -267,7 +267,7 @@ entry( index = 22, label = "Ct_H", - group = + group = """ 1 *1 Ct u0 {2,S} {3,T} 2 *2 H u0 {1,S} @@ -279,7 +279,7 @@ entry( index = 23, label = "Ct/H/NonDeC", - group = + group = """ 1 *1 Ct u0 {2,S} {3,T} 2 *2 H u0 {1,S} @@ -291,7 +291,7 @@ entry( index = 24, label = "Ct/H/NonDeN", - group = + group = """ 1 *1 Ct u0 {2,S} {3,T} 2 *2 H u0 {1,S} @@ -303,7 +303,7 @@ entry( index = 25, label = "O_H", - group = + group = """ 1 *1 O u0 {2,S} {3,S} 2 *2 H u0 {1,S} @@ -315,7 +315,7 @@ entry( index = 26, label = "O_pri", - group = + group = """ 1 *1 O u0 {2,S} {3,S} 2 *2 H u0 {1,S} @@ -327,7 +327,7 @@ entry( index = 27, label = "O_sec", - group = + group = """ 1 *1 O u0 {2,S} {3,S} 2 *2 H u0 {1,S} @@ -339,7 +339,7 @@ entry( index = 28, label = "O/H/NonDeC", - group = + group = """ 1 *1 O u0 {2,S} {3,S} 2 *2 H u0 {1,S} @@ -351,7 +351,7 @@ entry( index = 29, label = "O/H/NonDeO", - group = + group = """ 1 *1 O u0 {2,S} {3,S} 2 *2 H u0 {1,S} @@ -363,7 +363,7 @@ entry( index = 30, label = "H2O2", - group = + group = """ 1 *1 O u0 {2,S} {3,S} 2 O u0 {1,S} {4,S} @@ -376,7 +376,7 @@ entry( index = 31, label = "ROOH_pri", - group = + group = """ 1 C u0 {2,S} {4,S} {5,S} {6,S} 2 O u0 {1,S} {3,S} @@ -392,7 +392,7 @@ entry( index = 32, label = "ROOH_sec", - group = + group = """ 1 C u0 {2,S} {4,S} {5,S} {6,S} 2 O u0 {1,S} {3,S} @@ -408,7 +408,7 @@ entry( index = 33, label = "ROOH_ter", - group = + group = """ 1 *1 O u0 {2,S} {7,S} 2 O u0 {1,S} {3,S} @@ -424,7 +424,7 @@ entry( index = 34, label = "O/H/NonDeN", - group = + group = """ 1 *1 O u0 {2,S} {3,S} 2 *2 H u0 {1,S} @@ -436,7 +436,7 @@ entry( index = 35, label = "O/H/OneDe", - group = + group = """ 1 *1 O u0 {2,S} {3,S} 2 *2 H u0 {1,S} @@ -448,7 +448,7 @@ entry( index = 36, label = "O/H/OneDeC", - group = + group = """ 1 *1 O u0 {2,S} {3,S} 2 *2 H u0 {1,S} @@ -460,7 +460,7 @@ entry( index = 37, label = "O/H/OneDeN", - group = + group = """ 1 *1 O u0 {2,S} {3,S} 2 *2 H u0 {1,S} @@ -472,7 +472,7 @@ entry( index = 38, label = "OSrad_O_H", - group = + group = """ 1 *1 O u0 {2,S} {3,S} 2 *2 H u0 {1,S} @@ -484,7 +484,7 @@ entry( index = 39, label = "Orad_O_H", - group = + group = """ 1 *1 O u0 {2,S} {3,S} 2 *2 H u0 {1,S} @@ -496,7 +496,7 @@ entry( index = 40, label = "Srad_O_H", - group = + group = """ 1 *1 O u0 {2,S} {3,S} 2 *2 H u0 {1,S} @@ -508,7 +508,7 @@ entry( index = 41, label = "S_H", - group = + group = """ 1 *1 S u0 {2,S} 2 *2 H u0 {1,S} @@ -519,7 +519,7 @@ entry( index = 42, label = "S_pri", - group = + group = """ 1 *1 S2s u0 {2,S} {3,S} 2 *2 H u0 {1,S} @@ -531,7 +531,7 @@ entry( index = 43, label = "S/H/single", - group = + group = """ 1 *1 S u0 {2,S} {3,S} 2 *2 H u0 {1,S} @@ -543,7 +543,7 @@ entry( index = 44, label = "S/H/NonDeC", - group = + group = """ 1 *1 S2s u0 {2,S} {3,S} 2 *2 H u0 {1,S} @@ -555,7 +555,7 @@ entry( index = 45, label = "S/H/NonDeS", - group = + group = """ 1 *1 S2s u0 {2,S} {3,S} 2 *2 H u0 {1,S} @@ -567,7 +567,7 @@ entry( index = 46, label = "S/H/NonDeN", - group = + group = """ 1 *1 S2s u0 {2,S} {3,S} 2 *2 H u0 {1,S} @@ -579,7 +579,7 @@ entry( index = 47, label = "S/H/NonDeO", - group = + group = """ 1 *1 S2s u0 {2,S} {3,S} 2 *2 H u0 {1,S} @@ -591,7 +591,7 @@ entry( index = 48, label = "S/H/OneDe", - group = + group = """ 1 *1 S2s u0 {2,S} {3,S} 2 *2 H u0 {1,S} @@ -603,7 +603,7 @@ entry( index = 49, label = "S/H/Ct", - group = + group = """ 1 *1 S2s u0 {2,S} {3,S} 2 *2 H u0 {1,S} @@ -615,7 +615,7 @@ entry( index = 50, label = "S/H/Cb", - group = + group = """ 1 *1 S2s u0 {2,S} {3,S} 2 *2 H u0 {1,S} @@ -627,7 +627,7 @@ entry( index = 51, label = "S/H/CO", - group = + group = """ 1 *1 S2s u0 {2,S} {3,S} 2 *2 H u0 {1,S} @@ -639,7 +639,7 @@ entry( index = 52, label = "S/H/Cd", - group = + group = """ 1 *1 S2s u0 {2,S} {3,S} 2 Cd u0 {1,S} {4,D} @@ -652,7 +652,7 @@ entry( index = 53, label = "S/H/CS", - group = + group = """ 1 *1 S2s u0 {2,S} {3,S} 2 CS u0 {1,S} {4,D} @@ -665,7 +665,7 @@ entry( index = 54, label = "S/H/Rad", - group = + group = """ 1 *1 S u0 {2,S} {3,S} 2 *2 H u0 {1,S} @@ -677,7 +677,7 @@ entry( index = 55, label = "S/H/CRad", - group = + group = """ 1 *1 S2s u0 {2,S} {3,S} 2 *2 H u0 {1,S} @@ -689,7 +689,7 @@ entry( index = 56, label = "S/H/SRad", - group = + group = """ 1 *1 S2s u0 {2,S} {3,S} 2 *2 H u0 {1,S} @@ -701,7 +701,7 @@ entry( index = 57, label = "S/H/NRad", - group = + group = """ 1 *1 S2s u0 {2,S} {3,S} 2 *2 H u0 {1,S} @@ -713,7 +713,7 @@ entry( index = 58, label = "S/H/ORad", - group = + group = """ 1 *1 S2s u0 {2,S} {3,S} 2 *2 H u0 {1,S} @@ -725,7 +725,7 @@ entry( index = 59, label = "S/H/MulBondRad", - group = + group = """ 1 *1 S2s u0 {2,S} {3,S} 2 *2 H u0 {1,S} @@ -737,7 +737,7 @@ entry( index = 60, label = "S/H/CORad", - group = + group = """ 1 *1 S2s u0 {2,S} {3,S} 2 *2 H u0 {1,S} @@ -749,7 +749,7 @@ entry( index = 61, label = "S/H/CdRad", - group = + group = """ 1 *1 S2s u0 {2,S} {3,S} 2 *2 H u0 {1,S} @@ -762,7 +762,7 @@ entry( index = 62, label = "S/H/CSRad", - group = + group = """ 1 *1 S2s u0 {2,S} {3,S} 2 *2 H u0 {1,S} @@ -775,7 +775,7 @@ entry( index = 63, label = "S/H/double", - group = + group = """ 1 *1 S u0 p[0,1] {2,S} {3,D} 2 *2 H u0 {1,S} @@ -787,7 +787,7 @@ entry( index = 64, label = "S/H/double_val4", - group = + group = """ 1 *1 S u0 p1 {2,S} {3,D} 2 *2 H u0 {1,S} @@ -799,7 +799,7 @@ entry( index = 65, label = "S/H/double_val4C", - group = + group = """ 1 *1 S u0 p1 {2,S} {3,D} 2 *2 H u0 {1,S} @@ -811,7 +811,7 @@ entry( index = 66, label = "S/H/double_val4N", - group = + group = """ 1 *1 S u0 p1 {2,S} {3,D} 2 *2 H u0 {1,S} @@ -823,7 +823,7 @@ entry( index = 67, label = "S/H/double_val4S", - group = + group = """ 1 *1 S u0 p1 {2,S} {3,D} 2 *2 H u0 {1,S} @@ -835,7 +835,7 @@ entry( index = 68, label = "S/H/double_val4O", - group = + group = """ 1 *1 S u0 p1 {2,S} {3,D} 2 *2 H u0 {1,S} @@ -847,7 +847,7 @@ entry( index = 69, label = "S/H/double_val6", - group = + group = """ 1 *1 S6d u0 p0 {2,S} {3,D} 2 *2 H u0 {1,S} @@ -859,7 +859,7 @@ entry( index = 70, label = "S/H/double_val6C", - group = + group = """ 1 *1 S6d u0 p0 {2,S} {3,D} 2 *2 H u0 {1,S} @@ -871,7 +871,7 @@ entry( index = 71, label = "S/H/double_val6N", - group = + group = """ 1 *1 S6d u0 p0 {2,S} {3,D} 2 *2 H u0 {1,S} @@ -883,7 +883,7 @@ entry( index = 72, label = "S/H/double_val6S", - group = + group = """ 1 *1 S6d u0 p0 {2,S} {3,D} 2 *2 H u0 {1,S} @@ -895,7 +895,7 @@ entry( index = 73, label = "S/H/double_val6O", - group = + group = """ 1 *1 S6d u0 p0 {2,S} {3,D} 2 *2 H u0 {1,S} @@ -907,7 +907,7 @@ entry( index = 74, label = "S/H/twoDoubles", - group = + group = """ 1 *1 S6dd u0 p0 {2,S} {3,D} {4,D} 2 *2 H u0 {1,S} @@ -920,7 +920,7 @@ entry( index = 75, label = "S/H/twoDoublesOO", - group = + group = """ 1 *1 S6dd u0 p0 {2,S} {3,D} {4,D} 2 *2 H u0 {1,S} @@ -933,7 +933,7 @@ entry( index = 76, label = "S/H/triple", - group = + group = """ 1 *1 S u0 p[0,1] {2,S} {3,T} 2 *2 H u0 {1,S} @@ -945,7 +945,7 @@ entry( index = 77, label = "S/H/triple_val4", - group = + group = """ 1 *1 S u0 p1 {2,S} {3,T} 2 *2 H u0 {1,S} @@ -957,7 +957,7 @@ entry( index = 78, label = "S/H/triple_val4C", - group = + group = """ 1 *1 S u0 p1 {2,S} {3,T} 2 *2 H u0 {1,S} @@ -969,7 +969,7 @@ entry( index = 79, label = "S/H/triple_val4N", - group = + group = """ 1 *1 S u0 p1 {2,S} {3,T} 2 *2 H u0 {1,S} @@ -981,7 +981,7 @@ entry( index = 80, label = "S/H/triple_val4S", - group = + group = """ 1 *1 S u0 p1 {2,S} {3,T} 2 *2 H u0 {1,S} @@ -993,7 +993,7 @@ entry( index = 81, label = "S/H/triple_val6", - group = + group = """ 1 *1 S u0 p0 {2,S} {3,T} 2 *2 H u0 {1,S} @@ -1005,7 +1005,7 @@ entry( index = 82, label = "S/H/triple_val6C", - group = + group = """ 1 *1 S u0 p0 {2,S} {3,T} 2 *2 H u0 {1,S} @@ -1017,7 +1017,7 @@ entry( index = 83, label = "S/H/triple_val6N", - group = + group = """ 1 *1 S u0 p0 {2,S} {3,T} 2 *2 H u0 {1,S} @@ -1029,7 +1029,7 @@ entry( index = 84, label = "S/H/triple_val6S", - group = + group = """ 1 *1 S u0 p0 {2,S} {3,T} 2 *2 H u0 {1,S} @@ -1041,7 +1041,7 @@ entry( index = 85, label = "Cd_H", - group = + group = """ 1 *1 C u0 {2,D} {3,S} {4,S} 2 [C,N] u0 {1,D} @@ -1054,7 +1054,7 @@ entry( index = 86, label = "Cd_pri", - group = + group = """ 1 *1 C u0 {2,D} {3,S} {4,S} 2 [Cd,N] u0 {1,D} {5,S} @@ -1068,7 +1068,7 @@ entry( index = 87, label = "Cd/H2/NonDeC", - group = + group = """ 1 *1 C u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} {5,S} @@ -1082,7 +1082,7 @@ entry( index = 88, label = "Cd/H2/NonDeN", - group = + group = """ 1 *1 C u0 {2,D} {3,S} {4,S} 2 N3d u0 {1,D} {5,S} @@ -1096,7 +1096,7 @@ entry( index = 89, label = "Cd_sec", - group = + group = """ 1 *1 C u0 {2,D} {3,S} {4,S} 2 [Cd,N] u0 {1,D} {5,S} @@ -1110,7 +1110,7 @@ entry( index = 90, label = "Cd/H/NonDeC", - group = + group = """ 1 *1 C u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} {5,S} @@ -1124,7 +1124,7 @@ entry( index = 91, label = "Cd/H/NonDeO", - group = + group = """ 1 *1 C u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} {5,S} @@ -1138,7 +1138,7 @@ entry( index = 92, label = "Cd/H/NonDeS", - group = + group = """ 1 *1 C u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} {5,S} @@ -1152,7 +1152,7 @@ entry( index = 93, label = "Cd/H/NonDeN", - group = + group = """ 1 *1 C u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} {5,S} @@ -1166,7 +1166,7 @@ entry( index = 94, label = "Cd/H/OneDe", - group = + group = """ 1 *1 C u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} {5,S} @@ -1180,7 +1180,7 @@ entry( index = 95, label = "Cd/H/Ct", - group = + group = """ 1 *1 C u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} {5,S} @@ -1194,7 +1194,7 @@ entry( index = 96, label = "Cd/H/Cb", - group = + group = """ 1 *1 C u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} {5,S} @@ -1208,7 +1208,7 @@ entry( index = 97, label = "Cd/H/CO", - group = + group = """ 1 *1 C u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} {5,S} @@ -1222,7 +1222,7 @@ entry( index = 98, label = "Cd/H/Cd", - group = + group = """ 1 *1 C u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} {6,S} @@ -1237,7 +1237,7 @@ entry( index = 99, label = "Cd/H/CS", - group = + group = """ 1 *1 C u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} {5,S} @@ -1251,7 +1251,7 @@ entry( index = 100, label = "Cd/H/DeN", - group = + group = """ 1 *1 C u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} {5,S} @@ -1265,7 +1265,7 @@ entry( index = 101, label = "Cd_allenic", - group = + group = """ 1 *1 C u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} @@ -1278,7 +1278,7 @@ entry( index = 102, label = "Cd_Cdd/H2", - group = + group = """ 1 *1 C u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} @@ -1291,7 +1291,7 @@ entry( index = 103, label = "Cb_H", - group = + group = """ 1 *1 Cb u0 {2,B} {3,B} {4,S} 2 [Cb,Cbf] u0 {1,B} @@ -1304,7 +1304,7 @@ entry( index = 104, label = "CO_H", - group = + group = """ 1 *1 C u0 {2,D} {3,S} {4,S} 2 O u0 {1,D} @@ -1317,7 +1317,7 @@ entry( index = 105, label = "CO_pri", - group = + group = """ 1 *1 C u0 {2,D} {3,S} {4,S} 2 O u0 {1,D} @@ -1330,7 +1330,7 @@ entry( index = 106, label = "CO_sec", - group = + group = """ 1 *1 C u0 {2,D} {3,S} {4,S} 2 O u0 {1,D} @@ -1343,7 +1343,7 @@ entry( index = 107, label = "CO/H/NonDe", - group = + group = """ 1 *1 C u0 {2,D} {3,S} {4,S} 2 O u0 {1,D} @@ -1356,7 +1356,7 @@ entry( index = 108, label = "CO/H/Cs", - group = + group = """ 1 *1 C u0 {2,D} {3,S} {4,S} 2 O u0 {1,D} @@ -1369,7 +1369,7 @@ entry( index = 109, label = "CO/H/Cs\Cs|Cs", - group = + group = """ 1 *1 C u0 {2,S} {4,D} {5,S} 2 Cs u0 {1,S} {3,S} @@ -1384,7 +1384,7 @@ entry( index = 110, label = "CO/H/OneDe", - group = + group = """ 1 *1 C u0 {2,D} {3,S} {4,S} 2 O u0 {1,D} @@ -1397,7 +1397,7 @@ entry( index = 111, label = "CS_H", - group = + group = """ 1 *1 C u0 {2,D} {3,S} {4,S} 2 S u0 {1,D} @@ -1410,7 +1410,7 @@ entry( index = 112, label = "CS_pri", - group = + group = """ 1 *1 C u0 {2,D} {3,S} {4,S} 2 S u0 {1,D} @@ -1423,7 +1423,7 @@ entry( index = 113, label = "CS_sec", - group = + group = """ 1 *1 C u0 {2,D} {3,S} {4,S} 2 S u0 {1,D} @@ -1436,7 +1436,7 @@ entry( index = 114, label = "CS/H/NonDeC", - group = + group = """ 1 *1 C u0 {2,D} {3,S} {4,S} 2 S u0 {1,D} @@ -1449,7 +1449,7 @@ entry( index = 115, label = "CS/H/NonDeO", - group = + group = """ 1 *1 C u0 {2,D} {3,S} {4,S} 2 S u0 {1,D} @@ -1462,7 +1462,7 @@ entry( index = 116, label = "CS/H/NonDeS", - group = + group = """ 1 *1 C u0 {2,D} {3,S} {4,S} 2 S u0 {1,D} @@ -1475,7 +1475,7 @@ entry( index = 117, label = "CS/H/OneDe", - group = + group = """ 1 *1 C u0 {2,D} {3,S} {4,S} 2 S u0 {1,D} @@ -1488,7 +1488,7 @@ entry( index = 118, label = "CS/H/Ct", - group = + group = """ 1 *1 C u0 {2,D} {3,S} {4,S} 2 S u0 {1,D} @@ -1501,7 +1501,7 @@ entry( index = 119, label = "CS/H/Cb", - group = + group = """ 1 *1 C u0 {2,D} {3,S} {4,S} 2 S u0 {1,D} @@ -1514,7 +1514,7 @@ entry( index = 120, label = "CS/H/CO", - group = + group = """ 1 *1 C u0 {2,D} {3,S} {4,S} 2 S u0 {1,D} @@ -1527,7 +1527,7 @@ entry( index = 121, label = "CS/H/Cd", - group = + group = """ 1 *1 C u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} @@ -1541,7 +1541,7 @@ entry( index = 122, label = "CS/H/CS", - group = + group = """ 1 *1 C u0 {2,D} {3,S} {4,S} 2 S u0 {1,D} @@ -1555,7 +1555,7 @@ entry( index = 123, label = "Cs_H", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -1569,7 +1569,7 @@ entry( index = 124, label = "C_methane", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -1583,7 +1583,7 @@ entry( index = 125, label = "C_pri", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -1597,7 +1597,7 @@ entry( index = 126, label = "C/H3/Cs", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -1611,7 +1611,7 @@ entry( index = 127, label = "C/H3/Cs\H3", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 Cs u0 {1,S} {6,S} {7,S} {8,S} @@ -1628,7 +1628,7 @@ entry( index = 128, label = "C/H3/Cs\OneNonDe", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 Cs u0 {1,S} {6,S} {7,S} {8,S} @@ -1645,7 +1645,7 @@ entry( index = 129, label = "C/H3/Cs\H2\Cs", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 Cs u0 {1,S} {6,S} {7,S} {8,S} @@ -1662,7 +1662,7 @@ entry( index = 130, label = "C/H3/Cs\H2\Cs|O", - group = + group = """ 1 Cs u0 {2,S} {3,S} {4,S} {5,S} 2 *1 C u0 {1,S} {6,S} {7,S} {8,S} @@ -1680,7 +1680,7 @@ entry( index = 131, label = "C/H3/Cs\H2\O", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 Cs u0 {1,S} {6,S} {7,S} {8,S} @@ -1697,7 +1697,7 @@ entry( index = 132, label = "C/H3/Cs\TwoNonDe", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 Cs u0 {1,S} {6,S} {7,S} {8,S} @@ -1714,7 +1714,7 @@ entry( index = 133, label = "C/H3/Cs\H\Cs\O", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 Cs u0 {1,S} {6,S} {7,S} {8,S} @@ -1731,7 +1731,7 @@ entry( index = 134, label = "C/H3/Cs\H\Cs\Cs|O", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 Cs u0 {1,S} {6,S} {7,S} {8,S} @@ -1749,7 +1749,7 @@ entry( index = 135, label = "C/H3/Cs\TwoDe", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 Cs u0 {1,S} {6,S} {7,S} {8,S} @@ -1766,7 +1766,7 @@ entry( index = 136, label = "1_methyl_CPD", - group = + group = """ 1 *1 Cs u0 {6,S} {7,S} {8,S} {9,S} 2 Cd u0 {3,D} {6,S} @@ -1785,7 +1785,7 @@ entry( index = 137, label = "C/H3/O", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -1799,7 +1799,7 @@ entry( index = 138, label = "C/H3/S", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -1813,7 +1813,7 @@ entry( index = 139, label = "C/H3/OneDe", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -1827,7 +1827,7 @@ entry( index = 140, label = "C/H3/Ct", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -1841,7 +1841,7 @@ entry( index = 141, label = "C/H3/Cb", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -1855,7 +1855,7 @@ entry( index = 142, label = "C/H3/CO", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -1869,7 +1869,7 @@ entry( index = 143, label = "C/H3/CS", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -1883,7 +1883,7 @@ entry( index = 144, label = "C/H3/Cd", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -1898,7 +1898,7 @@ entry( index = 145, label = "2_methyl_CPD", - group = + group = """ 1 *1 Cs u0 {2,S} {7,S} {8,S} {9,S} 2 Cd u0 {1,S} {3,D} {4,S} @@ -1916,7 +1916,7 @@ entry( index = 146, label = "3_methyl_CPD", - group = + group = """ 1 *1 Cs u0 {2,S} {7,S} {8,S} {9,S} 2 Cd u0 {1,S} {3,D} {4,S} @@ -1934,7 +1934,7 @@ entry( index = 147, label = "C/H3/Cd\H_Cd\H2", - group = + group = """ 1 *1 C u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} {7,S} @@ -1952,7 +1952,7 @@ entry( index = 148, label = "C/H3/Cd\H_Cd\H\Cs", - group = + group = """ 1 *1 C u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} {7,S} @@ -1970,7 +1970,7 @@ entry( index = 149, label = "C/H3/Cd\Cs_Cd\H2", - group = + group = """ 1 *1 C u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} {7,S} @@ -1988,7 +1988,7 @@ entry( index = 150, label = "Cs/H3/NonDeN", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 N3s u0 {1,S} @@ -2002,7 +2002,7 @@ entry( index = 151, label = "Cs/H3/OneDeN", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 [N3d,N5dc] u0 {1,S} @@ -2016,7 +2016,7 @@ entry( index = 152, label = "C_sec", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -2030,7 +2030,7 @@ entry( index = 153, label = "C/H2/NonDeC", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -2044,7 +2044,7 @@ entry( index = 154, label = "C/H2/Cs/Cs\O", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 Cs u0 {1,S} {6,S} @@ -2059,7 +2059,7 @@ entry( index = 155, label = "C/H2/Cs/Cs\Cs|O", - group = + group = """ 1 *1 C u0 {2,S} {4,S} {5,S} {6,S} 2 Cs u0 {1,S} {3,S} @@ -2075,7 +2075,7 @@ entry( index = 156, label = "C/H2/NonDeC_5ring", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {6,S} {7,S} 2 Cs u0 {1,S} {4,S} @@ -2091,7 +2091,7 @@ entry( index = 157, label = "C/H2/NonDeC_5ring_fused6_1", - group = + group = """ 1 *1 C u0 {2,S} {4,S} {8,S} {9,S} 2 Cs u0 {1,S} {5,S} {6,S} @@ -2109,7 +2109,7 @@ entry( index = 158, label = "C/H2/NonDeC_5ring_fused6_2", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {8,S} {9,S} 2 Cs u0 {1,S} {4,S} {6,S} @@ -2127,7 +2127,7 @@ entry( index = 159, label = "C/H2/NonDeC_5ring_alpha6ring", - group = + group = """ 1 *1 C u0 {2,S} {4,S} {10,S} {11,S} 2 Cs u0 {1,S} {3,S} {6,S} @@ -2147,7 +2147,7 @@ entry( index = 160, label = "C/H2/NonDeC_5ring_beta6ring", - group = + group = """ 1 *1 C u0 {4,S} {5,S} {10,S} {11,S} 2 Cs u0 {3,S} {4,S} {6,S} @@ -2167,7 +2167,7 @@ entry( index = 161, label = "C/H2/Cs\H3/Cs\H3", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 Cs u0 {1,S} {6,S} {7,S} {8,S} @@ -2187,7 +2187,7 @@ entry( index = 162, label = "C/H2/NonDeO", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -2201,7 +2201,7 @@ entry( index = 163, label = "C/H2/CsO", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -2215,7 +2215,7 @@ entry( index = 164, label = "C/H2/Cs\Cs2/O", - group = + group = """ 1 Cs u0 {2,S} {3,S} {4,S} {6,S} 2 *1 C u0 {1,S} {5,S} {7,S} {8,S} @@ -2239,7 +2239,7 @@ entry( index = 165, label = "C/H2/O2", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -2253,7 +2253,7 @@ entry( index = 166, label = "C/H2/NonDeS", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -2267,7 +2267,7 @@ entry( index = 167, label = "C/H2/CsS", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -2281,7 +2281,7 @@ entry( index = 168, label = "C/H2/NonDeN", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -2295,7 +2295,7 @@ entry( index = 169, label = "C/H2/OneDe", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -2309,7 +2309,7 @@ entry( index = 170, label = "C/H2/OneDeC", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -2323,7 +2323,7 @@ entry( index = 171, label = "C/H2/CtCs", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -2337,7 +2337,7 @@ entry( index = 172, label = "C/H2/CbCs", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -2351,7 +2351,7 @@ entry( index = 173, label = "C/H2/COCs", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -2365,7 +2365,7 @@ entry( index = 174, label = "C/H2/CO\H/Cs\H3", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 Cs u0 {1,S} {6,S} {7,S} {8,S} @@ -2384,7 +2384,7 @@ entry( index = 175, label = "C/H2/CdCs", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -2399,7 +2399,7 @@ entry( index = 176, label = "C/H2/Cd\H_Cd\H2/Cs\H3", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {5,S} {6,S} 2 Cs u0 {1,S} {7,S} {8,S} {9,S} @@ -2420,7 +2420,7 @@ entry( index = 177, label = "C/H2/CSCs", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} @@ -2435,7 +2435,7 @@ entry( index = 178, label = "C/H2/OneDeO", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -2449,7 +2449,7 @@ entry( index = 179, label = "C/H2/OneDeS", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -2463,7 +2463,7 @@ entry( index = 180, label = "C/H2/CbS", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -2477,7 +2477,7 @@ entry( index = 181, label = "C/H2/CtS", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -2491,7 +2491,7 @@ entry( index = 182, label = "C/H2/CdS", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -2506,7 +2506,7 @@ entry( index = 183, label = "C/H2/CSS", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} @@ -2521,7 +2521,7 @@ entry( index = 184, label = "C/H2/TwoDe", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -2535,7 +2535,7 @@ entry( index = 185, label = "C/H2/CtCt", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -2549,7 +2549,7 @@ entry( index = 186, label = "C/H2/CtCb", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -2563,7 +2563,7 @@ entry( index = 187, label = "C/H2/CtCO", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -2577,7 +2577,7 @@ entry( index = 188, label = "C/H2/CbCb", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -2591,7 +2591,7 @@ entry( index = 189, label = "C/H2/CbCO", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -2605,7 +2605,7 @@ entry( index = 190, label = "C/H2/COCO", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -2619,7 +2619,7 @@ entry( index = 191, label = "C/H2/CdCt", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -2634,7 +2634,7 @@ entry( index = 192, label = "C/H2/CtCS", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -2649,7 +2649,7 @@ entry( index = 193, label = "C/H2/CdCb", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -2664,7 +2664,7 @@ entry( index = 194, label = "C/H2/CbCS", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -2679,7 +2679,7 @@ entry( index = 195, label = "C/H2/CdCO", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -2694,7 +2694,7 @@ entry( index = 196, label = "C/H2/COCS", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -2709,7 +2709,7 @@ entry( index = 197, label = "C/H2/CdCd", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -2725,7 +2725,7 @@ entry( index = 198, label = "C/H2/CdCS", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -2741,7 +2741,7 @@ entry( index = 199, label = "C/H2/CSCS", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -2757,7 +2757,7 @@ entry( index = 200, label = "C_ter", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -2771,7 +2771,7 @@ entry( index = 201, label = "C/H/NonDe", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -2785,7 +2785,7 @@ entry( index = 202, label = "C/H/Cs3", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -2799,7 +2799,7 @@ entry( index = 203, label = "C/H/Cs2/Cs\O", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {6,S} 2 Cs u0 {1,S} {5,S} {7,S} {8,S} @@ -2823,7 +2823,7 @@ entry( index = 204, label = "C/H/Cs2/Cs\Cs|O", - group = + group = """ 1 *1 Cs u0 {2,S} {3,S} {4,S} {6,S} 2 Cs u0 {1,S} {5,S} {7,S} {8,S} @@ -2849,7 +2849,7 @@ entry( index = 205, label = "C/H/Cs3_5ring", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {6,S} {7,S} 2 Cs u0 {1,S} {4,S} @@ -2865,7 +2865,7 @@ entry( index = 206, label = "C/H/Cs3_5ring_fused6", - group = + group = """ 1 *1 C u0 {3,S} {4,S} {5,S} {8,S} 2 Cs u0 {3,S} {6,S} {7,S} @@ -2882,7 +2882,7 @@ entry( index = 207, label = "C/H/Cs3_5ring_adj5", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {9,S} 2 Cs u0 {1,S} {5,S} {6,S} @@ -2900,7 +2900,7 @@ entry( index = 208, label = "C/H/Cs2N", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -2914,7 +2914,7 @@ entry( index = 209, label = "C/H/NDMustO", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -2928,7 +2928,7 @@ entry( index = 210, label = "C/H/Cs2O", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -2942,7 +2942,7 @@ entry( index = 211, label = "C/H/CsO2", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -2956,7 +2956,7 @@ entry( index = 212, label = "C/H/O3", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -2970,7 +2970,7 @@ entry( index = 213, label = "C/H/NDMustS", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -2984,7 +2984,7 @@ entry( index = 214, label = "C/H/Cs2S", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -2998,7 +2998,7 @@ entry( index = 215, label = "C/H/CsS2", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -3012,7 +3012,7 @@ entry( index = 216, label = "C/H/S3", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -3026,7 +3026,7 @@ entry( index = 217, label = "C/H/NDMustOS", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -3040,7 +3040,7 @@ entry( index = 218, label = "C/H/CsOS", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -3054,7 +3054,7 @@ entry( index = 219, label = "C/H/OneDe", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -3068,7 +3068,7 @@ entry( index = 220, label = "C/H/Cs2", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -3082,7 +3082,7 @@ entry( index = 221, label = "C/H/Cs2Ct", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -3096,7 +3096,7 @@ entry( index = 222, label = "C/H/Cs2Cb", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -3110,7 +3110,7 @@ entry( index = 223, label = "C/H/Cs2CO", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -3124,7 +3124,7 @@ entry( index = 224, label = "C/H/Cs2Cd", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -3139,7 +3139,7 @@ entry( index = 225, label = "C/H/Cs2CS", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} @@ -3154,7 +3154,7 @@ entry( index = 226, label = "C/H/CsO", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -3168,7 +3168,7 @@ entry( index = 227, label = "C/H/CsS", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -3182,7 +3182,7 @@ entry( index = 228, label = "C/H/CbCsS", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -3196,7 +3196,7 @@ entry( index = 229, label = "C/H/CtCsS", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -3210,7 +3210,7 @@ entry( index = 230, label = "C/H/CdCsS", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -3225,7 +3225,7 @@ entry( index = 231, label = "C/H/CSCsS", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} @@ -3240,7 +3240,7 @@ entry( index = 232, label = "C/H/OO", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -3254,7 +3254,7 @@ entry( index = 233, label = "C/H/OS", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -3268,7 +3268,7 @@ entry( index = 234, label = "C/H/SS", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -3282,7 +3282,7 @@ entry( index = 235, label = "C/H/TwoDe", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -3296,7 +3296,7 @@ entry( index = 236, label = "C/H/Cs", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -3310,7 +3310,7 @@ entry( index = 237, label = "C/H/CtCt", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -3324,7 +3324,7 @@ entry( index = 238, label = "C/H/CtCb", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -3338,7 +3338,7 @@ entry( index = 239, label = "C/H/CtCO", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -3352,7 +3352,7 @@ entry( index = 240, label = "C/H/CbCb", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -3366,7 +3366,7 @@ entry( index = 241, label = "C/H/CbCO", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -3380,7 +3380,7 @@ entry( index = 242, label = "C/H/COCO", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -3394,7 +3394,7 @@ entry( index = 243, label = "C/H/CdCt", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -3409,7 +3409,7 @@ entry( index = 244, label = "C/H/CtCS", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -3424,7 +3424,7 @@ entry( index = 245, label = "C/H/CdCb", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -3439,7 +3439,7 @@ entry( index = 246, label = "C/H/CbCS", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -3453,7 +3453,7 @@ entry( index = 247, label = "C/H/CdCO", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -3468,7 +3468,7 @@ entry( index = 248, label = "C/H/COCS", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -3483,7 +3483,7 @@ entry( index = 249, label = "C/H/CdCd", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -3499,7 +3499,7 @@ entry( index = 250, label = "C/H/CdCS", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -3515,7 +3515,7 @@ entry( index = 251, label = "C/H/CSCS", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -3531,7 +3531,7 @@ entry( index = 252, label = "C/H/TDMustO", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -3545,7 +3545,7 @@ entry( index = 253, label = "C/H/TDMustS", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -3559,7 +3559,7 @@ entry( index = 254, label = "C/H/ThreeDe", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -3573,7 +3573,7 @@ entry( index = 255, label = "N3_H", - group = + group = """ 1 *1 [N3s,N3d] u0 {2,S} 2 *2 H u0 {1,S} @@ -3584,7 +3584,7 @@ entry( index = 256, label = "N3s_H", - group = + group = """ 1 *1 N3s u0 {2,S} {3,S} {4,S} 2 *2 H u0 {1,S} @@ -3597,7 +3597,7 @@ entry( index = 257, label = "NH3", - group = + group = """ 1 *1 N3s u0 {2,S} {3,S} {4,S} 2 *2 H u0 {1,S} @@ -3610,7 +3610,7 @@ entry( index = 258, label = "N3s_pri_H", - group = + group = """ 1 *1 N3s u0 {2,S} {3,S} {4,S} 2 *2 H u0 {1,S} @@ -3623,7 +3623,7 @@ entry( index = 259, label = "N3s/H2/NonDe", - group = + group = """ 1 *1 N3s u0 {2,S} {3,S} {4,S} 2 *2 H u0 {1,S} @@ -3636,7 +3636,7 @@ entry( index = 260, label = "N3s/H2/NonDeC", - group = + group = """ 1 *1 N3s u0 {2,S} {3,S} {4,S} 2 *2 H u0 {1,S} @@ -3649,7 +3649,7 @@ entry( index = 261, label = "N3s/H2/NonDeO", - group = + group = """ 1 *1 N3s u0 {2,S} {3,S} {4,S} 2 *2 H u0 {1,S} @@ -3662,7 +3662,7 @@ entry( index = 262, label = "N3s/H2/NonDeN", - group = + group = """ 1 *1 N3s u0 {2,S} {3,S} {4,S} 2 *2 H u0 {1,S} @@ -3675,7 +3675,7 @@ entry( index = 263, label = "N3s/H2/OneDe", - group = + group = """ 1 *1 N3s u0 {2,S} {3,S} {4,S} 2 *2 H u0 {1,S} @@ -3688,7 +3688,7 @@ entry( index = 264, label = "N3s/H2/OneDeN", - group = + group = """ 1 *1 N3s u0 {2,S} {3,S} {4,S} 2 *2 H u0 {1,S} @@ -3701,7 +3701,7 @@ entry( index = 265, label = "N3s_sec_H", - group = + group = """ 1 *1 N3s u0 {2,S} {3,S} {4,S} 2 *2 H u0 {1,S} @@ -3714,7 +3714,7 @@ entry( index = 266, label = "N3d_H", - group = + group = """ 1 *1 N3d u0 {2,S} {3,D} 2 *2 H u0 {1,S} @@ -3726,7 +3726,7 @@ entry( index = 267, label = "N3d/H/NonDe", - group = + group = """ 1 *1 N3d u0 {2,S} {3,D} 2 *2 H u0 {1,S} @@ -3738,7 +3738,7 @@ entry( index = 268, label = "N3d/H/NonDeC", - group = + group = """ 1 Cd u0 {2,D} {3,S} {4,S} 2 *1 N3d u0 {1,D} {5,S} @@ -3752,7 +3752,7 @@ entry( index = 269, label = "N3d/H/NonDeO", - group = + group = """ 1 *1 N3d u0 {2,S} {3,D} 2 *2 H u0 {1,S} @@ -3764,7 +3764,7 @@ entry( index = 270, label = "N3d/H/NonDeN", - group = + group = """ 1 *1 N3d u0 {2,S} {3,D} 2 *2 H u0 {1,S} @@ -3776,7 +3776,7 @@ entry( index = 271, label = "N3d/H/OneDe", - group = + group = """ 1 *1 N3d u0 {2,D} {3,S} 2 Cdd u0 {1,D} {4,D} @@ -3789,7 +3789,7 @@ entry( index = 272, label = "N3d/H/CddO", - group = + group = """ 1 *1 N3d u0 {2,D} {3,S} 2 Cdd u0 {1,D} {4,D} @@ -3802,7 +3802,7 @@ entry( index = 273, label = "N5_H", - group = + group = """ 1 *1 [N5sc,N5dc,N5ddc,N5tc,N5b] u0 p0 c+1 {2,S} 2 *2 H u0 {1,S} @@ -3813,7 +3813,7 @@ entry( index = 274, label = "N5dc_H", - group = + group = """ 1 *1 N5dc u0 p0 c+1 {2,S} 2 *2 H u0 {1,S} @@ -3824,7 +3824,7 @@ entry( index = 275, label = "N5dc/H/NonDeOO", - group = + group = """ 1 *1 N5dc u0 p0 c+1 {2,S} {3,S} {4,D} 2 *2 H u0 {1,S} @@ -3837,7 +3837,7 @@ entry( index = 276, label = "HCl", - group = + group = """ 1 *1 Cl1s u0 {2,S} 2 *2 H u0 {1,S} @@ -3855,7 +3855,7 @@ entry( index = 278, label = "C_quintet", - group = + group = """ 1 *3 C u4 p0 """, @@ -3865,7 +3865,7 @@ entry( index = 279, label = "C_triplet", - group = + group = """ 1 *3 C u2 p1 """, @@ -3882,7 +3882,7 @@ entry( index = 281, label = "N_atom_quartet", - group = + group = """ 1 *3 N u3 p1 """, @@ -3892,7 +3892,7 @@ entry( index = 282, label = "N_atom_doublet", - group = + group = """ 1 *3 N u1 p2 """, @@ -3902,7 +3902,7 @@ entry( index = 283, label = "CH_quartet", - group = + group = """ 1 *3 C u3 p0 {2,S} 2 H u0 p0 {1,S} @@ -3913,7 +3913,7 @@ entry( index = 284, label = "CH_doublet", - group = + group = """ 1 *3 C u1 p1 {2,S} 2 H u0 {1,S} @@ -3924,7 +3924,7 @@ entry( index = 285, label = "Y_1centerbirad", - group = + group = """ 1 *3 [Cs,Cd,CO,CS,O,S,N] u2 """, @@ -3934,7 +3934,7 @@ entry( index = 286, label = "O_atom_triplet", - group = + group = """ 1 *3 O u2 """, @@ -3944,7 +3944,7 @@ entry( index = 287, label = "S_atom_triplet", - group = + group = """ 1 *3 S u2 """, @@ -3954,7 +3954,7 @@ entry( index = 288, label = "CH2_triplet", - group = + group = """ 1 *3 Cs u2 {2,S} {3,S} 2 H u0 {1,S} @@ -3966,7 +3966,7 @@ entry( index = 289, label = "NH_triplet", - group = + group = """ 1 *3 N3s u2 {2,S} 2 H u0 {1,S} @@ -3977,7 +3977,7 @@ entry( index = 290, label = "Y_rad", - group = + group = """ 1 *3 R u1 """, @@ -3987,7 +3987,7 @@ entry( index = 291, label = "H_rad", - group = + group = """ 1 *3 H u1 """, @@ -3997,7 +3997,7 @@ entry( index = 292, label = "Y_2centeradjbirad", - group = + group = """ 1 *3 [Ct,O2s,S2s] u1 {2,[S,T]} 2 [Ct,O2s,S2s] u1 {1,[S,T]} @@ -4008,7 +4008,7 @@ entry( index = 293, label = "O2b", - group = + group = """ 1 *3 O2s u1 {2,S} 2 O2s u1 {1,S} @@ -4019,7 +4019,7 @@ entry( index = 294, label = "S2b", - group = + group = """ 1 *3 S2s u1 p2 {2,S} 2 S2s u1 p2 {1,S} @@ -4030,7 +4030,7 @@ entry( index = 295, label = "C2b", - group = + group = """ 1 *3 Ct u1 {2,T} 2 Ct u1 {1,T} @@ -4041,7 +4041,7 @@ entry( index = 296, label = "Ct_rad", - group = + group = """ 1 *3 C u1 {2,T} 2 [C,N] u0 {1,T} @@ -4052,7 +4052,7 @@ entry( index = 297, label = "Ct_rad/Ct", - group = + group = """ 1 *3 Ct u1 {2,T} 2 Ct u0 {1,T} @@ -4063,7 +4063,7 @@ entry( index = 298, label = "Ct_rad/N", - group = + group = """ 1 *3 Ct u1 {2,T} 2 [N3t,N5tc] u0 {1,T} @@ -4074,7 +4074,7 @@ entry( index = 299, label = "O_rad", - group = + group = """ 1 *3 O u1 {2,S} 2 R u0 {1,S} @@ -4085,7 +4085,7 @@ entry( index = 300, label = "O_pri_rad", - group = + group = """ 1 *3 O u1 {2,S} 2 H u0 {1,S} @@ -4096,7 +4096,7 @@ entry( index = 301, label = "O_sec_rad", - group = + group = """ 1 *3 O u1 {2,S} 2 R!H u0 {1,S} @@ -4107,7 +4107,7 @@ entry( index = 302, label = "O_rad/NonDeC", - group = + group = """ 1 *3 O u1 {2,S} 2 Cs u0 {1,S} @@ -4118,7 +4118,7 @@ entry( index = 303, label = "O_rad/Cs\H2\Cs|H|Cs2", - group = + group = """ 1 C u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} {7,S} {8,S} {9,S} @@ -4141,7 +4141,7 @@ entry( index = 304, label = "O_rad/NonDeO", - group = + group = """ 1 *3 O u1 {2,S} 2 O u0 {1,S} @@ -4152,7 +4152,7 @@ entry( index = 305, label = "OOC", - group = + group = """ 1 O u0 {2,S} {3,S} 2 *3 O u1 {1,S} @@ -4164,7 +4164,7 @@ entry( index = 306, label = "O_rad/NonDeN", - group = + group = """ 1 *3 O u1 {2,S} 2 N3s u0 {1,S} @@ -4175,7 +4175,7 @@ entry( index = 307, label = "O_rad/OneDe", - group = + group = """ 1 *3 O u1 {2,S} 2 [Cd,Ct,Cb,CO,CS,N3d,N3t,N5dc] u0 {1,S} @@ -4186,7 +4186,7 @@ entry( index = 308, label = "O_rad/OneDeC", - group = + group = """ 1 *3 O u1 {2,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} @@ -4197,7 +4197,7 @@ entry( index = 309, label = "O_rad/Cd", - group = + group = """ 1 Cd u0 {2,S} {3,D} 2 *3 O u1 {1,S} @@ -4209,7 +4209,7 @@ entry( index = 310, label = "O_rad/Cd\H_Cd\H2", - group = + group = """ 1 Cd u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} {5,S} {6,S} @@ -4224,7 +4224,7 @@ entry( index = 311, label = "O_rad/Cd\H_Cd\H\Cs", - group = + group = """ 1 Cd u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} {5,S} {6,S} @@ -4239,7 +4239,7 @@ entry( index = 312, label = "O_rad/Cd\H_Cd\Cs2", - group = + group = """ 1 *3 O u1 {2,S} 2 Cd u0 {1,S} {3,D} {4,S} @@ -4254,7 +4254,7 @@ entry( index = 313, label = "O_rad/Cd\Cs_Cd\H2", - group = + group = """ 1 Cd u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} {5,S} {6,S} @@ -4269,7 +4269,7 @@ entry( index = 314, label = "O_rad/Cd\Cs_Cd\H\Cs", - group = + group = """ 1 *3 O u1 {2,S} 2 Cd u0 {1,S} {3,D} {4,S} @@ -4284,7 +4284,7 @@ entry( index = 315, label = "O_rad/Cd\Cs_Cd\Cs2", - group = + group = """ 1 *3 O u1 {2,S} 2 Cd u0 {1,S} {3,D} {4,S} @@ -4299,7 +4299,7 @@ entry( index = 316, label = "O_rad/OneDeN", - group = + group = """ 1 *3 O u1 {2,S} 2 [N3d,N3t,N5dc] u0 {1,S} @@ -4310,7 +4310,7 @@ entry( index = 317, label = "InChI=1S/NO3/c2-1(3)4", - group = + group = """ 1 *3 O2s u1 {2,S} 2 N5dc u0 {1,S} {3,D} {4,S} @@ -4323,7 +4323,7 @@ entry( index = 318, label = "S_rad", - group = + group = """ 1 *3 S u1 """, @@ -4333,7 +4333,7 @@ entry( index = 319, label = "S_pri_rad", - group = + group = """ 1 *3 S2s u1 {2,S} 2 H u0 {1,S} @@ -4344,7 +4344,7 @@ entry( index = 320, label = "S_rad/single", - group = + group = """ 1 *3 S u1 {2,S} 2 R!H u0 {1,S} @@ -4355,7 +4355,7 @@ entry( index = 321, label = "S_rad/NonDeC", - group = + group = """ 1 *3 S2s u1 {2,S} 2 Cs u0 {1,S} @@ -4366,7 +4366,7 @@ entry( index = 322, label = "S_rad/NonDeS", - group = + group = """ 1 *3 S2s u1 {2,S} 2 S u0 {1,S} @@ -4377,7 +4377,7 @@ entry( index = 323, label = "S_rad/NonDeN", - group = + group = """ 1 *3 S2s u1 {2,S} 2 N u0 p1 {1,S} @@ -4388,7 +4388,7 @@ entry( index = 324, label = "S_rad/NonDeO", - group = + group = """ 1 *3 S2s u1 {2,S} 2 O u0 {1,S} @@ -4399,7 +4399,7 @@ entry( index = 325, label = "S_rad/OneDe", - group = + group = """ 1 *3 S2s u1 {2,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} @@ -4410,7 +4410,7 @@ entry( index = 326, label = "S_rad/Ct", - group = + group = """ 1 *3 S2s u1 {2,S} 2 Ct u0 {1,S} @@ -4421,7 +4421,7 @@ entry( index = 327, label = "S_rad/Cb", - group = + group = """ 1 *3 S2s u1 {2,S} 2 Cb u0 {1,S} @@ -4432,7 +4432,7 @@ entry( index = 328, label = "S_rad/CO", - group = + group = """ 1 *3 S2s u1 {2,S} 2 CO u0 {1,S} @@ -4443,7 +4443,7 @@ entry( index = 329, label = "S_rad/Cd", - group = + group = """ 1 Cd u0 {2,S} {3,D} 2 *3 S2s u1 {1,S} @@ -4455,7 +4455,7 @@ entry( index = 330, label = "S_rad/CS", - group = + group = """ 1 *3 S2s u1 {2,S} 2 CS u0 {1,S} {3,D} @@ -4467,7 +4467,7 @@ entry( index = 331, label = "S_rad/double", - group = + group = """ 1 *3 S u1 p[0,1] {2,D} 2 R!H u0 {1,D} @@ -4478,7 +4478,7 @@ entry( index = 332, label = "S_rad/double_val4", - group = + group = """ 1 *3 S u1 p1 {2,D} 2 R!H u0 {1,D} @@ -4489,7 +4489,7 @@ entry( index = 333, label = "S_rad/double_val4C", - group = + group = """ 1 *3 S u1 p1 {2,D} 2 C u0 {1,D} @@ -4500,7 +4500,7 @@ entry( index = 334, label = "S_rad/double_val4N", - group = + group = """ 1 *3 S u1 p1 {2,D} 2 N u0 {1,D} @@ -4511,7 +4511,7 @@ entry( index = 335, label = "S_rad/double_val4S", - group = + group = """ 1 *3 S u1 p1 {2,D} 2 S u0 {1,D} @@ -4522,7 +4522,7 @@ entry( index = 336, label = "S_rad/double_val4O", - group = + group = """ 1 *3 S u1 p1 {2,D} 2 O u0 {1,D} @@ -4533,7 +4533,7 @@ entry( index = 337, label = "S_rad/double_val6", - group = + group = """ 1 *3 [S6d,S6dc] u1 p0 {2,D} 2 R!H u0 {1,D} @@ -4544,7 +4544,7 @@ entry( index = 338, label = "S_rad/double_val6C", - group = + group = """ 1 *3 [S6d,S6dc] u1 p0 {2,D} 2 C u0 {1,D} @@ -4555,7 +4555,7 @@ entry( index = 339, label = "S_rad/double_val6N", - group = + group = """ 1 *3 [S6d,S6dc] u1 p0 {2,D} 2 N u0 {1,D} @@ -4566,7 +4566,7 @@ entry( index = 340, label = "S_rad/double_val6S", - group = + group = """ 1 *3 [S6d,S6dc] u1 p0 {2,D} 2 S u0 {1,D} @@ -4577,7 +4577,7 @@ entry( index = 341, label = "S_rad/double_val6O", - group = + group = """ 1 *3 [S6d,S6dc] u1 p0 {2,D} 2 O u0 {1,D} @@ -4588,7 +4588,7 @@ entry( index = 342, label = "S_rad/twoDoubles", - group = + group = """ 1 *3 [S6dd,S6dc] u1 p0 {2,D} {3,D} 2 R!H u0 {1,D} @@ -4600,7 +4600,7 @@ entry( index = 343, label = "S_rad/twoDoublesOO", - group = + group = """ 1 *3 [S6dd,S6dc] u1 p0 {2,D} {3,D} 2 O u0 {1,D} @@ -4612,7 +4612,7 @@ entry( index = 344, label = "S_rad/triple", - group = + group = """ 1 *3 S u1 p[0,1] {2,T} 2 R!H u0 {1,T} @@ -4623,7 +4623,7 @@ entry( index = 345, label = "S_rad/triple_val4", - group = + group = """ 1 *3 S u1 p1 {2,T} 2 R!H u0 {1,T} @@ -4634,7 +4634,7 @@ entry( index = 346, label = "S_rad/triple_val4C", - group = + group = """ 1 *3 S u1 p1 {2,T} 2 C u0 {1,T} @@ -4645,7 +4645,7 @@ entry( index = 347, label = "S_rad/triple_val4N", - group = + group = """ 1 *3 S u1 p1 {2,T} 2 N u0 {1,T} @@ -4656,7 +4656,7 @@ entry( index = 348, label = "S_rad/triple_val4S", - group = + group = """ 1 *3 S u1 p1 {2,T} 2 S u0 p[0,1] {1,T} @@ -4667,7 +4667,7 @@ entry( index = 349, label = "S_rad/triple_val6", - group = + group = """ 1 *3 S u1 p0 {2,T} 2 R!H u0 {1,T} @@ -4678,7 +4678,7 @@ entry( index = 350, label = "S_rad/triple_val6C", - group = + group = """ 1 *3 S u1 p0 {2,T} 2 C u0 {1,T} @@ -4689,7 +4689,7 @@ entry( index = 351, label = "S_rad/triple_val6N", - group = + group = """ 1 *3 S u1 p0 {2,T} 2 N u0 {1,T} @@ -4700,7 +4700,7 @@ entry( index = 352, label = "S_rad/triple_val6S", - group = + group = """ 1 *3 S u1 p0 {2,T} 2 S u0 p[0,1] {1,T} @@ -4711,7 +4711,7 @@ entry( index = 353, label = "Cd_rad", - group = + group = """ 1 *3 C u1 {2,D} {3,S} 2 C u0 {1,D} @@ -4723,7 +4723,7 @@ entry( index = 354, label = "Cd_pri_rad", - group = + group = """ 1 *3 C u1 {2,D} {3,S} 2 Cd u0 {1,D} {4,S} @@ -4736,7 +4736,7 @@ entry( index = 355, label = "Cd_Cd\H2_pri_rad", - group = + group = """ 1 Cd u0 {2,D} {3,S} {4,S} 2 *3 C u1 {1,D} {5,S} @@ -4750,7 +4750,7 @@ entry( index = 356, label = "Cd_Cd\H\Cs_pri_rad", - group = + group = """ 1 Cd u0 {2,D} {3,S} {4,S} 2 *3 C u1 {1,D} {5,S} @@ -4764,7 +4764,7 @@ entry( index = 357, label = "Cd_Cd\H\Cs|H2|Cs_pri_rad", - group = + group = """ 1 Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} {7,S} @@ -4781,7 +4781,7 @@ entry( index = 358, label = "Cd_Cd\Cs2_pri_rad", - group = + group = """ 1 Cd u0 {2,D} {3,S} {4,S} 2 *3 Cd u1 {1,D} {5,S} @@ -4795,7 +4795,7 @@ entry( index = 359, label = "Cd_sec_rad", - group = + group = """ 1 *3 Cd u1 {2,D} {3,S} 2 Cd u0 {1,D} {4,S} @@ -4808,7 +4808,7 @@ entry( index = 360, label = "Cd_rad/NonDeC", - group = + group = """ 1 *3 Cd u1 {2,D} {3,S} 2 Cd u0 {1,D} {4,S} @@ -4821,7 +4821,7 @@ entry( index = 361, label = "Cd_Cd\H2_rad/Cs", - group = + group = """ 1 Cd u0 {2,D} {3,S} {4,S} 2 *3 Cd u1 {1,D} {5,S} @@ -4835,7 +4835,7 @@ entry( index = 362, label = "Cd_Cd\H\Cs_rad/Cs", - group = + group = """ 1 Cs u0 {3,S} {4,S} {5,S} {6,S} 2 Cd u0 {3,D} {7,S} {8,S} @@ -4852,7 +4852,7 @@ entry( index = 363, label = "Cd_rad/NonDeO", - group = + group = """ 1 *3 Cd u1 {2,D} {3,S} 2 Cd u0 {1,D} {4,S} @@ -4865,7 +4865,7 @@ entry( index = 364, label = "Cd_rad/NonDeS", - group = + group = """ 1 *3 Cd u1 {2,D} {3,S} 2 Cd u0 {1,D} {4,S} @@ -4878,7 +4878,7 @@ entry( index = 365, label = "Cd_rad/NonDeN", - group = + group = """ 1 *3 Cd u1 {2,D} {3,S} 2 Cd u0 {1,D} {4,S} @@ -4891,7 +4891,7 @@ entry( index = 366, label = "Cd_rad/OneDe", - group = + group = """ 1 *3 Cd u1 {2,D} {3,S} 2 Cd u0 {1,D} {4,S} @@ -4904,7 +4904,7 @@ entry( index = 367, label = "Cd_rad/Ct", - group = + group = """ 1 *3 Cd u1 {2,D} {3,S} 2 Cd u0 {1,D} {4,S} @@ -4917,7 +4917,7 @@ entry( index = 368, label = "Cd_rad/Cb", - group = + group = """ 1 *3 Cd u1 {2,D} {3,S} 2 Cd u0 {1,D} {4,S} @@ -4930,7 +4930,7 @@ entry( index = 369, label = "Cd_rad/CO", - group = + group = """ 1 *3 Cd u1 {2,D} {3,S} 2 Cd u0 {1,D} {4,S} @@ -4943,7 +4943,7 @@ entry( index = 370, label = "Cd_rad/Cd", - group = + group = """ 1 *3 Cd u1 {2,D} {3,S} 2 Cd u0 {1,D} {5,S} @@ -4957,7 +4957,7 @@ entry( index = 371, label = "Cd_rad/CS", - group = + group = """ 1 *3 Cd u1 {2,D} {3,S} 2 Cd u0 {1,D} {5,S} @@ -4971,7 +4971,7 @@ entry( index = 372, label = "Cd_allenic_rad", - group = + group = """ 1 *3 Cd u1 {2,D} {3,S} 2 Cdd u0 {1,D} @@ -4983,7 +4983,7 @@ entry( index = 373, label = "Cd_Cdd_rad/H", - group = + group = """ 1 *3 Cd u1 {2,D} {3,S} 2 Cdd u0 {1,D} @@ -4995,7 +4995,7 @@ entry( index = 374, label = "Cb_rad", - group = + group = """ 1 *3 Cb u1 {2,B} {3,B} 2 [Cb,Cbf] u0 {1,B} @@ -5007,7 +5007,7 @@ entry( index = 375, label = "CO_rad", - group = + group = """ 1 *3 C u1 {2,D} {3,S} 2 O u0 {1,D} @@ -5019,7 +5019,7 @@ entry( index = 376, label = "CO_pri_rad", - group = + group = """ 1 *3 C u1 {2,D} {3,S} 2 O u0 {1,D} @@ -5031,7 +5031,7 @@ entry( index = 377, label = "CO_sec_rad", - group = + group = """ 1 *3 C u1 {2,D} {3,S} 2 O u0 {1,D} @@ -5043,7 +5043,7 @@ entry( index = 378, label = "CO_rad/NonDe", - group = + group = """ 1 *3 C u1 {2,D} {3,S} 2 O u0 {1,D} @@ -5055,7 +5055,7 @@ entry( index = 379, label = "CO_rad/Cs", - group = + group = """ 1 *3 C u1 {2,D} {3,S} 2 O u0 {1,D} @@ -5067,7 +5067,7 @@ entry( index = 380, label = "CO_rad/OneDe", - group = + group = """ 1 *3 C u1 {2,D} {3,S} 2 O u0 {1,D} @@ -5079,7 +5079,7 @@ entry( index = 381, label = "CS_rad", - group = + group = """ 1 *3 C u1 {2,D} {3,S} 2 S u0 {1,D} @@ -5091,7 +5091,7 @@ entry( index = 382, label = "CS_pri_rad", - group = + group = """ 1 *3 C u1 {2,D} {3,S} 2 S u0 {1,D} @@ -5103,7 +5103,7 @@ entry( index = 383, label = "CS_sec_rad", - group = + group = """ 1 *3 C u1 {2,D} {3,S} 2 S u0 {1,D} @@ -5115,7 +5115,7 @@ entry( index = 384, label = "CS_rad/NonDe", - group = + group = """ 1 *3 C u1 {2,D} {3,S} 2 S u0 {1,D} @@ -5127,7 +5127,7 @@ entry( index = 385, label = "CS_rad/Cs", - group = + group = """ 1 *3 C u1 {2,D} {3,S} 2 S u0 {1,D} @@ -5139,7 +5139,7 @@ entry( index = 386, label = "CS_rad/O", - group = + group = """ 1 *3 C u1 {2,D} {3,S} 2 S u0 {1,D} @@ -5151,7 +5151,7 @@ entry( index = 387, label = "CS_rad/S", - group = + group = """ 1 *3 C u1 {2,D} {3,S} 2 S u0 {1,D} @@ -5163,7 +5163,7 @@ entry( index = 388, label = "CS_rad/OneDe", - group = + group = """ 1 *3 C u1 {2,D} {3,S} 2 S u0 {1,D} @@ -5175,7 +5175,7 @@ entry( index = 389, label = "CS_rad/Ct", - group = + group = """ 1 *3 C u1 {2,D} {3,S} 2 S u0 {1,D} @@ -5187,7 +5187,7 @@ entry( index = 390, label = "CS_rad/Cb", - group = + group = """ 1 *3 C u1 {2,D} {3,S} 2 S u0 {1,D} @@ -5199,7 +5199,7 @@ entry( index = 391, label = "CS_rad/CO", - group = + group = """ 1 *3 C u1 {2,D} {3,S} 2 S u0 {1,D} @@ -5211,7 +5211,7 @@ entry( index = 392, label = "CS_rad/Cd", - group = + group = """ 1 *3 C u1 {2,S} {3,D} 2 Cd u0 {1,S} {4,D} @@ -5224,7 +5224,7 @@ entry( index = 393, label = "CS_rad/CS", - group = + group = """ 1 *3 C u1 {2,D} {3,S} 2 S u0 {1,D} @@ -5237,7 +5237,7 @@ entry( index = 394, label = "Cs_rad", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 R u0 {1,S} @@ -5250,7 +5250,7 @@ entry( index = 395, label = "C_methyl", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} @@ -5263,7 +5263,7 @@ entry( index = 396, label = "C_pri_rad", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} @@ -5276,7 +5276,7 @@ entry( index = 397, label = "C_rad/H2/Cs", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} @@ -5289,7 +5289,7 @@ entry( index = 398, label = "C_rad/H2/Cs\H3", - group = + group = """ 1 Cs u0 {2,S} {3,S} {4,S} {5,S} 2 *3 C u1 {1,S} {6,S} {7,S} @@ -5305,7 +5305,7 @@ entry( index = 399, label = "C_rad/H2/Cs\Cs2\O", - group = + group = """ 1 Cs u0 {2,S} {3,S} {4,S} {5,S} 2 *3 C u1 {1,S} {6,S} {7,S} @@ -5321,7 +5321,7 @@ entry( index = 400, label = "C_rad/H2/Cs\H\Cs\Cs|O", - group = + group = """ 1 Cs u0 {2,S} {3,S} {4,S} {5,S} 2 *3 C u1 {1,S} {6,S} {7,S} @@ -5338,7 +5338,7 @@ entry( index = 401, label = "C_rad/H2/Cs\H\Cs|Cs\O", - group = + group = """ 1 Cs u0 {2,S} {3,S} {4,S} {5,S} 2 *3 C u1 {1,S} {6,S} {7,S} @@ -5355,7 +5355,7 @@ entry( index = 402, label = "C_rad/H2/Cs\H2\Cs|Cs|O", - group = + group = """ 1 Cs u0 {2,S} {3,S} {4,S} {5,S} 2 *3 C u1 {1,S} {8,S} {9,S} @@ -5373,7 +5373,7 @@ entry( index = 403, label = "C_rad/H2/Cs\H2\Cs|Cs#O", - group = + group = """ 1 Cs u0 {2,S} {3,S} {5,S} {6,S} 2 *3 C u1 {1,S} {7,S} {8,S} @@ -5391,7 +5391,7 @@ entry( index = 404, label = "C_rad/H2/Ct", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} @@ -5404,7 +5404,7 @@ entry( index = 405, label = "C_rad/H2/Cb", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} @@ -5417,7 +5417,7 @@ entry( index = 406, label = "C_rad/H2/CO", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} @@ -5430,7 +5430,7 @@ entry( index = 407, label = "C_rad/H2/CS", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} @@ -5443,7 +5443,7 @@ entry( index = 408, label = "C_rad/H2/O", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} @@ -5456,7 +5456,7 @@ entry( index = 409, label = "C_rad/H2/S", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} @@ -5469,7 +5469,7 @@ entry( index = 410, label = "C_rad/H2/Cd", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 C u0 {1,S} {5,D} @@ -5483,7 +5483,7 @@ entry( index = 411, label = "C_rad/H2/Cd\H_Cd\H2", - group = + group = """ 1 *3 C u1 {2,S} {4,S} {5,S} 2 C u0 {1,S} {3,D} {6,S} @@ -5498,7 +5498,7 @@ entry( index = 412, label = "C_rad/H2/Cd\Cs_Cd\H2", - group = + group = """ 1 C u0 {2,S} {5,S} {6,S} {7,S} 2 C u0 {1,S} {3,D} {4,S} @@ -5518,7 +5518,7 @@ entry( index = 413, label = "C_rad/H2/N", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} @@ -5531,7 +5531,7 @@ entry( index = 414, label = "C_sec_rad", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} @@ -5544,7 +5544,7 @@ entry( index = 415, label = "C_rad/H/NonDeC", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} @@ -5557,7 +5557,7 @@ entry( index = 416, label = "C_rad/H/NonDeC_5ring_fused6_1", - group = + group = """ 1 Cs u0 {3,S} {4,S} {6,S} 2 Cs u0 {4,S} {5,S} {7,S} @@ -5574,7 +5574,7 @@ entry( index = 417, label = "C_rad/H/NonDeC_5ring_fused6_2", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {8,S} 2 Cs u0 {1,S} {4,S} {6,S} @@ -5591,7 +5591,7 @@ entry( index = 418, label = "C_rad/H/Cs\H3/Cs\H3", - group = + group = """ 1 Cs u0 {3,S} {4,S} {5,S} {6,S} 2 Cs u0 {3,S} {7,S} {8,S} {9,S} @@ -5610,7 +5610,7 @@ entry( index = 419, label = "C_rad/H/NonDeC_5ring_alpha6ring", - group = + group = """ 1 Cs u0 {2,S} {3,S} {5,S} 2 Cs u0 {1,S} {4,S} {7,S} @@ -5629,7 +5629,7 @@ entry( index = 420, label = "C_rad/H/NonDeC_5ring_beta6ring", - group = + group = """ 1 Cs u0 {2,S} {4,S} {6,S} 2 Cs u0 {1,S} {5,S} {7,S} @@ -5648,7 +5648,7 @@ entry( index = 421, label = "C_rad/H/Cs\H2\CO/Cs", - group = + group = """ 1 Cs u0 {2,S} {3,S} {4,S} {5,S} 2 *3 C u1 {1,S} {6,S} {7,S} @@ -5664,7 +5664,7 @@ entry( index = 422, label = "C_rad/H/Cs\H2\Cs/Cs\H2\O", - group = + group = """ 1 Cs u0 {3,S} {4,S} {6,S} {7,S} 2 Cs u0 {4,S} {5,S} {11,S} {12,S} @@ -5687,7 +5687,7 @@ entry( index = 423, label = "C_rad/H/Cs\H\Cs\O/Cs", - group = + group = """ 1 Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cs u0 {1,S} {7,S} {8,S} {9,S} @@ -5710,7 +5710,7 @@ entry( index = 424, label = "C_rad/H/Cs\H2\Cs|O/Cs", - group = + group = """ 1 Cs u0 {2,S} {4,S} {6,S} {7,S} 2 C u0 {1,S} {5,S} {8,S} {9,S} @@ -5733,7 +5733,7 @@ entry( index = 425, label = "C_rad/H/NonDeO", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} @@ -5746,7 +5746,7 @@ entry( index = 426, label = "C_rad/H/CsO", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} @@ -5759,7 +5759,7 @@ entry( index = 427, label = "C_rad/H/Cs\H2\Cs/O", - group = + group = """ 1 Cs u0 {2,S} {3,S} {4,S} {5,S} 2 *3 C u1 {1,S} {6,S} {7,S} @@ -5775,7 +5775,7 @@ entry( index = 428, label = "C_rad/H/Cs\H2\Cs|H2|Cs/O", - group = + group = """ 1 Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cs u0 {1,S} {4,S} {8,S} {9,S} @@ -5798,7 +5798,7 @@ entry( index = 429, label = "C_rad/H/Cs\H\Cs2/O", - group = + group = """ 1 Cs u0 {2,S} {4,S} {5,S} {6,S} 2 *3 C u1 {1,S} {3,S} {7,S} @@ -5815,7 +5815,7 @@ entry( index = 430, label = "C_rad/H/O2", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} @@ -5828,7 +5828,7 @@ entry( index = 431, label = "C_rad/H/NonDeS", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} @@ -5841,7 +5841,7 @@ entry( index = 432, label = "C_rad/H/CsS", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} @@ -5854,7 +5854,7 @@ entry( index = 433, label = "C_rad/H/S2", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} @@ -5867,7 +5867,7 @@ entry( index = 434, label = "C_rad/H/NonDeCN", - group = + group = """ 1 *3 Cs u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} @@ -5880,7 +5880,7 @@ entry( index = 435, label = "C_rad/H/NonDeON", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} @@ -5893,7 +5893,7 @@ entry( index = 436, label = "C_rad/H/NonDeNN", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} @@ -5906,7 +5906,7 @@ entry( index = 437, label = "C_rad/H/OneDe", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} @@ -5919,7 +5919,7 @@ entry( index = 438, label = "C_rad/H/OneDeC", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} @@ -5932,7 +5932,7 @@ entry( index = 439, label = "C_rad/H/CtCs", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} @@ -5945,7 +5945,7 @@ entry( index = 440, label = "C_rad/H/CbCs", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} @@ -5958,7 +5958,7 @@ entry( index = 441, label = "C_rad/H/CO/Cs", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} @@ -5971,7 +5971,7 @@ entry( index = 442, label = "C_rad/H/CO\H/Cs\H3", - group = + group = """ 1 Cs u0 {2,S} {4,S} {5,S} {6,S} 2 *3 C u1 {1,S} {3,S} {7,S} @@ -5989,7 +5989,7 @@ entry( index = 443, label = "C_rad/H/CdCs", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 Cd u0 {1,S} {5,D} @@ -6003,7 +6003,7 @@ entry( index = 444, label = "C_rad/H/CSCs", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} @@ -6016,7 +6016,7 @@ entry( index = 445, label = "C_rad/H/OneDeO", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} @@ -6029,7 +6029,7 @@ entry( index = 446, label = "C_rad/H/OneDeS", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} @@ -6042,7 +6042,7 @@ entry( index = 447, label = "C_rad/H/CtS", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} @@ -6055,7 +6055,7 @@ entry( index = 448, label = "C_rad/H/CbS", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} @@ -6068,7 +6068,7 @@ entry( index = 449, label = "C_rad/H/CdS", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 Cd u0 {1,S} {5,D} @@ -6082,7 +6082,7 @@ entry( index = 450, label = "C_rad/H/CSS", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 CS u0 {1,S} {5,D} @@ -6096,7 +6096,7 @@ entry( index = 451, label = "C_rad/H/OneDeN", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} @@ -6109,7 +6109,7 @@ entry( index = 452, label = "C_rad/H/TwoDe", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} @@ -6122,7 +6122,7 @@ entry( index = 453, label = "C_rad/H/CtCt", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} @@ -6135,7 +6135,7 @@ entry( index = 454, label = "C_rad/H/CtCb", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} @@ -6148,7 +6148,7 @@ entry( index = 455, label = "C_rad/H/CtCO", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} @@ -6161,7 +6161,7 @@ entry( index = 456, label = "C_rad/H/CbCb", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} @@ -6174,7 +6174,7 @@ entry( index = 457, label = "C_rad/H/CbCO", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} @@ -6187,7 +6187,7 @@ entry( index = 458, label = "C_rad/H/COCO", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} @@ -6200,7 +6200,7 @@ entry( index = 459, label = "C_rad/H/CdCt", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 Cd u0 {1,S} {5,D} @@ -6214,7 +6214,7 @@ entry( index = 460, label = "C_rad/H/CtCS", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} @@ -6228,7 +6228,7 @@ entry( index = 461, label = "C_rad/H/CdCb", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 Cd u0 {1,S} {5,D} @@ -6242,7 +6242,7 @@ entry( index = 462, label = "C_rad/H/CbCS", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} @@ -6256,7 +6256,7 @@ entry( index = 463, label = "C_rad/H/CdCO", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 Cd u0 {1,S} {5,D} @@ -6270,7 +6270,7 @@ entry( index = 464, label = "C_rad/H/COCS", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} @@ -6283,7 +6283,7 @@ entry( index = 465, label = "C_rad/H/CdCd", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 Cd u0 {1,S} {5,D} @@ -6298,7 +6298,7 @@ entry( index = 466, label = "C_rad/H/CdCS", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} @@ -6313,7 +6313,7 @@ entry( index = 467, label = "C_rad/H/CSCS", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} @@ -6328,7 +6328,7 @@ entry( index = 468, label = "C_ter_rad", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 R!H u0 {1,S} @@ -6341,7 +6341,7 @@ entry( index = 469, label = "C_rad/NonDe", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 [Cs,O,S] u0 {1,S} @@ -6354,7 +6354,7 @@ entry( index = 470, label = "C_rad/Cs3", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 Cs u0 {1,S} @@ -6367,7 +6367,7 @@ entry( index = 471, label = "C_rad/Cs2/Cs\O", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 Cs u0 {1,S} {5,S} @@ -6381,7 +6381,7 @@ entry( index = 472, label = "C_rad/Cs3_5ring_fused6", - group = + group = """ 1 *3 C u1 {3,S} {4,S} {5,S} 2 Cs u0 {3,S} {6,S} {7,S} @@ -6397,7 +6397,7 @@ entry( index = 473, label = "C_rad/Cs3_5ring_adj5", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 Cs u0 {1,S} {5,S} {6,S} @@ -6414,7 +6414,7 @@ entry( index = 474, label = "C_rad/NDMustO", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 O u0 {1,S} @@ -6427,7 +6427,7 @@ entry( index = 475, label = "C_rad/Cs2O", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 O u0 {1,S} @@ -6440,7 +6440,7 @@ entry( index = 476, label = "C_rad/OOH/Cs/Cs", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 O u0 {1,S} {5,S} @@ -6454,7 +6454,7 @@ entry( index = 477, label = "C_rad/O/Cs/Cs\Cs", - group = + group = """ 1 Cs u0 {2,S} {4,S} {6,S} {7,S} 2 C u0 {1,S} {8,S} {9,S} {10,S} @@ -6477,7 +6477,7 @@ entry( index = 478, label = "C_rad/CsO2", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 O u0 {1,S} @@ -6490,7 +6490,7 @@ entry( index = 479, label = "C_rad/O3", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 O u0 {1,S} @@ -6503,7 +6503,7 @@ entry( index = 480, label = "C_rad/NDMustS", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 S u0 {1,S} @@ -6516,7 +6516,7 @@ entry( index = 481, label = "C_rad/Cs2S", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 S u0 {1,S} @@ -6529,7 +6529,7 @@ entry( index = 482, label = "C_rad/CsS2", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 S u0 {1,S} @@ -6542,7 +6542,7 @@ entry( index = 483, label = "C_rad/S3", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 S u0 {1,S} @@ -6555,7 +6555,7 @@ entry( index = 484, label = "C_rad/OneDe", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} @@ -6568,7 +6568,7 @@ entry( index = 485, label = "C_rad/Cs2", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} @@ -6581,7 +6581,7 @@ entry( index = 486, label = "C_rad/CtCs2", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 Ct u0 {1,S} @@ -6594,7 +6594,7 @@ entry( index = 487, label = "C_rad/CbCs2", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 Cb u0 {1,S} @@ -6607,7 +6607,7 @@ entry( index = 488, label = "C_rad/COCs2", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 CO u0 {1,S} @@ -6620,7 +6620,7 @@ entry( index = 489, label = "C_rad/CdCs2", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 Cd u0 {1,S} {5,D} @@ -6634,7 +6634,7 @@ entry( index = 490, label = "C_rad/CSCs2", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 CS u0 {1,S} @@ -6647,7 +6647,7 @@ entry( index = 491, label = "C_rad/CsO", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} @@ -6660,7 +6660,7 @@ entry( index = 492, label = "C_rad/CsS", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} @@ -6673,7 +6673,7 @@ entry( index = 493, label = "C_rad/CtCsS", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 Ct u0 {1,S} @@ -6686,7 +6686,7 @@ entry( index = 494, label = "C_rad/CbCsS", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 Cb u0 {1,S} @@ -6699,7 +6699,7 @@ entry( index = 495, label = "C_rad/CdCsS", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 Cd u0 {1,S} {5,D} @@ -6713,7 +6713,7 @@ entry( index = 496, label = "C_rad/CSCsS", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 CS u0 {1,S} @@ -6726,7 +6726,7 @@ entry( index = 497, label = "C_rad/O2", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} @@ -6739,7 +6739,7 @@ entry( index = 498, label = "C_rad/OS", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} @@ -6752,7 +6752,7 @@ entry( index = 499, label = "C_rad/S2", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} @@ -6765,7 +6765,7 @@ entry( index = 500, label = "C_rad/TwoDe", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} @@ -6778,7 +6778,7 @@ entry( index = 501, label = "C_rad/Cs", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} @@ -6791,7 +6791,7 @@ entry( index = 502, label = "C_rad/CtCtCs", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 Ct u0 {1,S} @@ -6804,7 +6804,7 @@ entry( index = 503, label = "C_rad/CtCbCs", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 Ct u0 {1,S} @@ -6817,7 +6817,7 @@ entry( index = 504, label = "C_rad/CtCOCs", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 Ct u0 {1,S} @@ -6830,7 +6830,7 @@ entry( index = 505, label = "C_rad/CbCbCs", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 Cb u0 {1,S} @@ -6843,7 +6843,7 @@ entry( index = 506, label = "C_rad/CbCOCs", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 Cb u0 {1,S} @@ -6856,7 +6856,7 @@ entry( index = 507, label = "C_rad/COCOCs", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 CO u0 {1,S} @@ -6869,7 +6869,7 @@ entry( index = 508, label = "C_rad/CdCtCs", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 Cd u0 {1,S} {5,D} @@ -6883,7 +6883,7 @@ entry( index = 509, label = "C_rad/CtCSCs", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 Ct u0 {1,S} @@ -6896,7 +6896,7 @@ entry( index = 510, label = "C_rad/CdCbCs", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 Cd u0 {1,S} {5,D} @@ -6910,7 +6910,7 @@ entry( index = 511, label = "C_rad/CbCSCs", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 Cb u0 {1,S} @@ -6923,7 +6923,7 @@ entry( index = 512, label = "C_rad/CdCOCs", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 Cd u0 {1,S} {5,D} @@ -6937,7 +6937,7 @@ entry( index = 513, label = "C_rad/COCSCs", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 CO u0 {1,S} @@ -6950,7 +6950,7 @@ entry( index = 514, label = "C_rad/CdCdCs", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 Cd u0 {1,S} {5,D} @@ -6965,7 +6965,7 @@ entry( index = 515, label = "C_rad/CdCSCs", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 Cd u0 {1,S} {5,D} @@ -6979,7 +6979,7 @@ entry( index = 516, label = "C_rad/CSCSCs", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 CS u0 {1,S} @@ -6992,7 +6992,7 @@ entry( index = 517, label = "C_rad/TDMustO", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} @@ -7005,7 +7005,7 @@ entry( index = 518, label = "C_rad/TDMustS", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} @@ -7018,7 +7018,7 @@ entry( index = 519, label = "C_rad/ThreeDe", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} @@ -7031,7 +7031,7 @@ entry( index = 520, label = "N3_rad", - group = + group = """ 1 *3 [N3s,N3d] u1 """, @@ -7041,7 +7041,7 @@ entry( index = 521, label = "N3s_rad", - group = + group = """ 1 *3 N3s u1 {2,S} {3,S} 2 R u[0,1] {1,S} @@ -7053,7 +7053,7 @@ entry( index = 522, label = "NH2_rad", - group = + group = """ 1 *3 N3s u1 {2,S} {3,S} 2 H u0 {1,S} @@ -7065,7 +7065,7 @@ entry( index = 523, label = "N3s_rad_pri", - group = + group = """ 1 *3 N3s u1 {2,S} {3,S} 2 H u0 {1,S} @@ -7077,7 +7077,7 @@ entry( index = 524, label = "N3s_rad_sec", - group = + group = """ 1 *3 N3s u1 {2,S} {3,S} 2 R!H u0 {1,S} @@ -7089,7 +7089,7 @@ entry( index = 525, label = "N3d_rad", - group = + group = """ 1 *3 N3d u1 {2,D} 2 R!H u0 {1,D} @@ -7100,7 +7100,7 @@ entry( index = 526, label = "N3d_rad/OneDe", - group = + group = """ 1 *3 N3d u1 {2,D} 2 [Cd,Cdd] u0 {1,D} @@ -7111,7 +7111,7 @@ entry( index = 527, label = "N3d_rad/OneDeC", - group = + group = """ 1 *3 N3d u1 {2,D} 2 Cdd u0 {1,D} @@ -7122,7 +7122,7 @@ entry( index = 528, label = "N3d_rad/OneDeCdd_O", - group = + group = """ 1 Cdd u0 {2,D} {3,D} 2 *3 N3d u1 {1,D} @@ -7134,7 +7134,7 @@ entry( index = 529, label = "N5_rad", - group = + group = """ 1 *3 [N5sc,N5dc,N5tc] u1 """, @@ -7144,7 +7144,7 @@ entry( index = 530, label = "N5dc_rad", - group = + group = """ 1 *3 N5dc u1 """, @@ -7154,7 +7154,7 @@ entry( index = 531, label = "Cl_rad", - group = + group = """ 1 *3 Cl1s u1 """, @@ -7182,6 +7182,16 @@ kinetics = None, ) +entry( + index = 534, + label = "Li_rad", + group = +""" +1 *3 Li u1 +""", + kinetics = None, +) + tree( """ L1: X_H_or_Xrad_H_Xbirad_H_Xtrirad_H @@ -7719,19 +7729,20 @@ L4: N5dc_rad L3: Cl_rad L3: I_rad + L3: Li_rad """ ) forbidden( label = "disprop1_OS_rad", - group = + group = """ 1 *1 [C,N] u0 {2,S} {3,S} 2 [O,S] u1 {1,S} 3 *2 H u0 {1,S} """, shortDesc = u"""""", - longDesc = + longDesc = u""" This group forbids `H[C,N][O,S].`, where the radical site is O or S, but the non-rad site isn't O or S. """, @@ -7739,14 +7750,14 @@ forbidden( label = "disprop1_base_case", - group = + group = """ 1 *1 R u0 {2,S} {3,S} 2 [C,N] u1 {1,S} 3 *2 H u0 {1,S} """, shortDesc = u"""""", - longDesc = + longDesc = u""" Generally, we'd like to forbid `HR[R.]` from reacting here (`.` marks a radical), since this is a disprop reaction. However, the following specific cases must not be forbidden here: `HO2`, `HSS`, `HOS`, `HSO` @@ -7757,14 +7768,14 @@ forbidden( label = "disprop1_hyperS_H", - group = + group = """ 1 *1 S u0 p[0,1] {2,S} {3,S} 2 [O,S] u1 {1,S} 3 *2 H u0 {1,S} """, shortDesc = u"""""", - longDesc = + longDesc = u""" This group forbids `H[S p0,1][O,S].`, where hypervalance S is allowed at the H site """, @@ -7772,14 +7783,14 @@ forbidden( label = "disprop1_hyperS_rad", - group = + group = """ 1 *1 [O,S] u0 {2,S} {3,S} 2 S u1 p[0,1] {1,S} 3 *2 H u0 {1,S} """, shortDesc = u"""""", - longDesc = + longDesc = u""" This group forbids `H[O,S][S p0,1].`, where hypervalance S is allowed at the rad site """, @@ -7787,7 +7798,7 @@ forbidden( label = "disprop2", - group = + group = """ 1 R u0 {2,S} {3,D} 2 *1 R u0 {1,S} {4,S} @@ -7796,7 +7807,7 @@ 5 R u1 {3,S} """, shortDesc = u"""""", - longDesc = + longDesc = u""" """, @@ -7804,7 +7815,7 @@ forbidden( label = "disprop3", - group = + group = """ 1 R u0 {2,S} {3,T} 2 *1 R u0 {1,S} {4,S} @@ -7813,7 +7824,7 @@ 5 R u1 {3,S} """, shortDesc = u"""""", - longDesc = + longDesc = u""" """, @@ -7821,7 +7832,7 @@ forbidden( label = "disprop4", - group = + group = """ 1 R u0 {2,D} {3,S} 2 R u0 {1,D} {4,S} @@ -7832,7 +7843,7 @@ 7 R u1 {5,S} """, shortDesc = u"""""", - longDesc = + longDesc = u""" """, @@ -7840,7 +7851,7 @@ forbidden( label = "disprop5", - group = + group = """ 1 R u0 {2,D} {3,S} 2 R u0 {1,D} {4,S} @@ -7851,7 +7862,7 @@ 7 R u1 {5,S} """, shortDesc = u"""""", - longDesc = + longDesc = u""" """, diff --git a/input/kinetics/families/H_Abstraction/training/dictionary.txt b/input/kinetics/families/H_Abstraction/training/dictionary.txt index af04932154..d2641a2a10 100644 --- a/input/kinetics/families/H_Abstraction/training/dictionary.txt +++ b/input/kinetics/families/H_Abstraction/training/dictionary.txt @@ -5531,7 +5531,6 @@ multiplicity 2 15 H u0 p0 c0 {4,S} 16 H u0 p0 c0 {5,S} - C6H5-3 multiplicity 2 1 C u0 p0 c0 {2,B} {3,B} {8,S} @@ -5906,4 +5905,12 @@ multiplicity 2 32 H u0 p0 c0 {12,S} 33 H u0 p0 c0 {13,S} 34 H u0 p0 c0 {14,S} -35 H u0 p0 c0 {18,S} \ No newline at end of file +35 H u0 p0 c0 {18,S} + +HLi +1 *1 Li u0 p0 c0 {2,S} +2 *2 H u0 p0 c0 {1,S} + +Li +multiplicity 2 +1 *3 Li u1 p0 c0 diff --git a/input/kinetics/families/H_Abstraction/training/reactions.py b/input/kinetics/families/H_Abstraction/training/reactions.py index 62cd6344f6..44c5110460 100755 --- a/input/kinetics/families/H_Abstraction/training/reactions.py +++ b/input/kinetics/families/H_Abstraction/training/reactions.py @@ -14,7 +14,7 @@ kinetics = Arrhenius(A=(5.76,'cm^3/(mol*s)'), n=3.16, Ea=(0.75,'kcal/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ MRH CBS-QB3 calculations w/o HR corrections H2O2 + *CH2CH2CH2CH2OH = nButanol + HO2 @@ -42,7 +42,7 @@ kinetics = Arrhenius(A=(1.35,'cm^3/(mol*s)'), n=3.42, Ea=(1.43,'kcal/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ MRH CBS-QB3 calculations w/o HR corrections H2O2 + CH3*CHCH2CH2OH = nButanol + HO2 @@ -70,7 +70,7 @@ kinetics = Arrhenius(A=(0.629,'cm^3/(mol*s)'), n=3.52, Ea=(1.61,'kcal/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ MRH CBS-QB3 calculations w/o HR corrections H2O2 + CH3CH2*CHCH2OH = nButanol + HO2 @@ -98,7 +98,7 @@ kinetics = Arrhenius(A=(2.97,'cm^3/(mol*s)'), n=3.39, Ea=(1.4,'kcal/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ MRH CBS-QB3 calculations w/o HR corrections H2O2 + CH3CH2CH2*CHOH = nButanol + HO2 @@ -126,7 +126,7 @@ kinetics = Arrhenius(A=(11.5,'cm^3/(mol*s)'), n=2.94, Ea=(0.46,'kcal/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ MRH CBS-QB3 calculations w/o HR corrections H2O2 + *CH2CH2CH[OH]CH3 = 2-Butanol + HO2 @@ -146,7 +146,7 @@ kinetics = Arrhenius(A=(1.75,'cm^3/(mol*s)'), n=2.91, Ea=(-0.41,'kcal/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ MRH CBS-QB3 calculations w/o HR corrections H2O2 + CH3*CHCH[OH]CH3 = 2-Butanol + HO2 @@ -166,7 +166,7 @@ kinetics = Arrhenius(A=(34.6,'cm^3/(mol*s)'), n=3.05, Ea=(1.02,'kcal/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ MRH CBS-QB3 calculations w/o HR corrections H2O2 + CH3CH2*C[OH]CH3 = 2-Butanol + HO2 @@ -186,7 +186,7 @@ kinetics = Arrhenius(A=(0.611,'cm^3/(mol*s)'), n=3.53, Ea=(1.52,'kcal/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ MRH CBS-QB3 calculations w/o HR corrections H2O2 + CH3CH2CH[OH]*CH2 = 2-Butanol + HO2 @@ -206,7 +206,7 @@ kinetics = Arrhenius(A=(0.42,'cm^3/(mol*s)'), n=3.53, Ea=(1.56,'kcal/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ MRH CBS-QB3 calculations w/o HR corrections H2O2 + HOC[*CH2][CH3][CH3] = tert-Butanol + HO2 @@ -226,7 +226,7 @@ kinetics = Arrhenius(A=(0.0613,'cm^3/(mol*s)'), n=3.95, Ea=(12.22,'kcal/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ MRH CBS-QB3 calculations w/o HR corrections CH2O + H2C=C[*CH2][CH3] = HCO + H2C=C[CH3]2 @@ -239,10 +239,10 @@ electronic spin multiplicity was 1 for CH2O and iso-butene; the electronic spin multiplicity for all others was 2. There are no rate coefficients for this reaction in the literature (based on MRH's limited search). - Tsang {J. Phys. Chem. Ref. Data 20 (1991) 221-273} recommends the following for the reaction of + Tsang {J. Phys. Chem. Ref. Data 20 (1991) 221-273} recommends the following for the reaction of CH2O + H2C=CH-*CH2 = HCO + H2C=CH-CH3: k(T) = 1.26e+08 * T^1.9 * exp(-18.184 kcal/mol / RT) cm3 mol-1 s-1. This rate coefficient is 25-85x faster than MRH's calculation over the range 600-2000K. - + The previous estimate by RMG for this reaction was: k(T) = 5.500e+03 * T^2.81 * exp(-5.86 kcal/mol / RT) cm3 mol-1 s-1. This rate coefficient is 80-13,000x faster than MRH's calculation over the range 600-2000K. """, @@ -255,7 +255,7 @@ kinetics = Arrhenius(A=(1.822e-06,'cm^3/(mol*s)'), n=5.11, Ea=(5.69,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. @@ -276,7 +276,7 @@ kinetics = Arrhenius(A=(2.12e-06,'cm^3/(mol*s)'), n=5.06, Ea=(4.89,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. @@ -297,7 +297,7 @@ kinetics = Arrhenius(A=(5.034e-05,'cm^3/(mol*s)'), n=4.89, Ea=(4.32,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. @@ -318,7 +318,7 @@ kinetics = Arrhenius(A=(8.64e-05,'cm^3/(mol*s)'), n=4.52, Ea=(1.46,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. @@ -339,7 +339,7 @@ kinetics = Arrhenius(A=(2.946e-05,'cm^3/(mol*s)'), n=5.07, Ea=(3.66,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. @@ -360,7 +360,7 @@ kinetics = Arrhenius(A=(3.498,'cm^3/(mol*s)'), n=3.74, Ea=(1.45,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. @@ -381,7 +381,7 @@ kinetics = Arrhenius(A=(0.0001008,'cm^3/(mol*s)'), n=4.75, Ea=(4.13,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. @@ -406,7 +406,7 @@ kinetics = Arrhenius(A=(4.92e-06,'cm^3/(mol*s)'), n=4.98, Ea=(3.18,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. @@ -431,7 +431,7 @@ kinetics = Arrhenius(A=(9.33e-06,'cm^3/(mol*s)'), n=4.97, Ea=(3.64,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. @@ -452,7 +452,7 @@ kinetics = Arrhenius(A=(0.357,'cm^3/(mol*s)'), n=3.9, Ea=(1.81,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. @@ -473,7 +473,7 @@ kinetics = Arrhenius(A=(1.926e-05,'cm^3/(mol*s)'), n=5.28, Ea=(7.78,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. @@ -498,7 +498,7 @@ kinetics = Arrhenius(A=(1.41e-05,'cm^3/(mol*s)'), n=4.83, Ea=(4.37,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. @@ -523,7 +523,7 @@ kinetics = Arrhenius(A=(8.5e-06,'cm^3/(mol*s)'), n=5.01, Ea=(5.01,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. @@ -544,7 +544,7 @@ kinetics = Arrhenius(A=(0.03042,'cm^3/(mol*s)'), n=4.52, Ea=(2.34,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. @@ -565,7 +565,7 @@ kinetics = Arrhenius(A=(5.49,'cm^3/(mol*s)'), n=3.33, Ea=(0.63,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. @@ -590,7 +590,7 @@ kinetics = Arrhenius(A=(0.0001866,'cm^3/(mol*s)'), n=4.87, Ea=(3.5,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. @@ -611,7 +611,7 @@ kinetics = Arrhenius(A=(0.0256,'cm^3/(mol*s)'), n=4.09, Ea=(1.31,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. @@ -632,7 +632,7 @@ kinetics = Arrhenius(A=(0.000312,'cm^3/(mol*s)'), n=4.31, Ea=(3.39,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. @@ -653,7 +653,7 @@ kinetics = Arrhenius(A=(0.000485,'cm^3/(mol*s)'), n=4.37, Ea=(9.66,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. @@ -674,7 +674,7 @@ kinetics = Arrhenius(A=(0.00368,'cm^3/(mol*s)'), n=4.02, Ea=(7.92,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. @@ -695,7 +695,7 @@ kinetics = Arrhenius(A=(2.08e+07,'cm^3/(mol*s)'), n=1.84, Ea=(3.03,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. @@ -716,7 +716,7 @@ kinetics = Arrhenius(A=(4.512e-07,'cm^3/(mol*s)'), n=5.77, Ea=(12.04,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. @@ -737,7 +737,7 @@ kinetics = Arrhenius(A=(0.00346998,'cm^3/(mol*s)'), n=4.65, Ea=(9.78,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """SSM CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ SSM CBS-QB3 calculations w/RRHO. @@ -758,7 +758,7 @@ kinetics = Arrhenius(A=(0.875,'cm^3/(mol*s)'), n=3.59, Ea=(-4.03,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """SSM CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ SSM CBS-QB3 calculations w/RRHO. The rate rule is valid in a range of temperature from 300 -2000 K. @@ -781,7 +781,7 @@ kinetics = Arrhenius(A=(0.000508,'cm^3/(mol*s)'), n=4.59, Ea=(7.16,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """SSM CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ SSM CBS-QB3 calculations w/RRHO. The rate rule is valid in a range of temperature from 300 -2000 K. @@ -804,7 +804,7 @@ kinetics = Arrhenius(A=(2,'cm^3/(mol*s)'), n=3.52, Ea=(-7.48,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """SSM CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ SSM CBS-QB3 calculations w/RRHO . Pre-exponential was divided by 2 to account for summetry of H2O2 The rate rule is valid in a range of temperature from 300 -2000 K. @@ -827,7 +827,7 @@ kinetics = Arrhenius(A=(0.0699,'cm^3/(mol*s)','*|/',3), n=3.75, Ea=(10.89,'kcal/mol','+|-',2), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """MHS CBS-QB3 w/1dHR calculations""", - longDesc = + longDesc = """ Exact reaction: HOOH + *O-CH=CH-C2H5 <=> HO-CH=CH-C2H5 + HOO* Rxn family nodes: H2O2 + InChI=1/C4H7O/c1-2-3-4-5/h3-4H,2H2,1H3 @@ -855,7 +855,7 @@ kinetics = Arrhenius(A=(0.184,'cm^3/(mol*s)','*|/',3), n=3.96, Ea=(6.63,'kcal/mol','+|-',2), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """MHS CBS-QB3 w/1dHR calculations""", - longDesc = + longDesc = """ Exact reaction: HOOH + *O-O-CH3 <=> HO-O-CH3 + HOO* Rxn family nodes: H2O2 + OOCH3 @@ -883,7 +883,7 @@ kinetics = Arrhenius(A=(0.01482,'cm^3/(mol*s)','*|/',3), n=4.313, Ea=(8.016,'kcal/mol','+|-',2), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """MRH CBS-QB3 calculations, w/1dHR corrections""", - longDesc = + longDesc = """ MRH CBS-QB3 calculations w/1d hindered rotor corrections Exact reaction: CH3CH2CH=CH2 + OOCH3 = HOOCH3 + CH3CHCH=CH2 @@ -920,7 +920,7 @@ kinetics = Arrhenius(A=(0.0351,'cm^3/(mol*s)','*|/',3), n=4.22, Ea=(9.86,'kcal/mol','+|-',2), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """MHS CBS-QB3 w/1dHR calculations""", - longDesc = + longDesc = """ MHS CBS-QB3 calculations w/1d hindered rotor corrections Exact reaction: *CH2-CH=CH2 + H2O2 = CH3-CH=CH2 + HO2 @@ -948,7 +948,7 @@ kinetics = Arrhenius(A=(0.000191,'cm^3/(mol*s)','*|/',3), n=4.25, Ea=(0.81,'kcal/mol','+|-',2), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """MHS CBS-QB3 w/o 1dHR calculations""", - longDesc = + longDesc = """ MHS CBS-QB3 calculations without 1d hindered rotor correction (due to presence of hydrogen bond interactions) Exact reaction: HO2 + CH3-CH2-CH2-CH=O = H2O2 + CH3-CH2-CH2-C*=O @@ -969,7 +969,7 @@ kinetics = Arrhenius(A=(2.35e-06,'cm^3/(mol*s)'), n=4.84, Ea=(4.27,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. @@ -994,7 +994,7 @@ kinetics = Arrhenius(A=(132.6,'cm^3/(mol*s)'), n=3.29, Ea=(-1,'kcal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """John Simmie, G3 calculations. Rate constant per H atom.""", - longDesc = + longDesc = """ CC(=O)C + OH --> CJC(=O)C + H2O @@ -1017,7 +1017,7 @@ kinetics = Arrhenius(A=(399,'cm^3/(mol*s)'), n=3.08, Ea=(-0.9433,'kcal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """John Simmie, G3 calculations. Rate constant per H atom.""", - longDesc = + longDesc = """ CC(=O)CC + OH --> CJC(=O)CC + H2O @@ -1040,7 +1040,7 @@ kinetics = Arrhenius(A=(236,'cm^3/(mol*s)'), n=3.15, Ea=(-3.048,'kcal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """John Simmie, G3 calculations. Rate constant per H atom.""", - longDesc = + longDesc = """ CC(=O)CC + OH --> CC(=)CJC + H2O @@ -1063,7 +1063,7 @@ kinetics = Arrhenius(A=(1.35,'cm^3/(mol*s)'), n=3.81, Ea=(-2.897,'kcal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """John Simmie, G3 calculations. Rate constant per H atom.""", - longDesc = + longDesc = """ CC(=O)CC + OH --> CC(=O)CCJ + H2O @@ -1086,7 +1086,7 @@ kinetics = Arrhenius(A=(2568,'cm^3/(mol*s)'), n=2.9, Ea=(-1.0505,'kcal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """John Simmie, G3 calculations. Rate constant per H atom.""", - longDesc = + longDesc = """ CC(=O)C(C)C + OH --> CJC(=O)C(C)C @@ -1109,7 +1109,7 @@ kinetics = Arrhenius(A=(4920,'cm^3/(mol*s)'), n=2.7, Ea=(-4.033,'kcal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """John Simmie, G3 calculations. Rate constant per H atom.""", - longDesc = + longDesc = """ CC(=O)C(C)C + OH --> CC(=O)CJ(C)C @@ -1132,7 +1132,7 @@ kinetics = Arrhenius(A=(15.54,'cm^3/(mol*s)'), n=3.54, Ea=(-2.907,'kcal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """John Simmie, G3 calculations. Rate constant per H atom.""", - longDesc = + longDesc = """ CC(=O)C(C)C + OH --> CC(=O)C(C)CJ + H2O @@ -1155,7 +1155,7 @@ kinetics = Arrhenius(A=(3610,'cm^3/(mol*s)'), n=2.89, Ea=(-2291,'cal/mol'), T0=(1,'K'), Tmin=(700,'K'), Tmax=(2000,'K')), rank = 10, shortDesc = """Zador CCSD(T) calc""", - longDesc = + longDesc = """ Rate comes from quantum calculation by J. Zador at CCSD(T) level [ This rate was obtained by personal communication as of Sept 2012] @@ -1169,7 +1169,7 @@ kinetics = Arrhenius(A=(469,'cm^3/(mol*s)'), n=3.02, Ea=(66.3,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 10, shortDesc = """Glarborg CBS-QB3 calc""", - longDesc = + longDesc = """ Rate comes from quantum calculation at CBS-QB3 level J. Phys. Chem. A 2016, 120, 8941-8948; doi: 10.1021/acs.jpca.6b09357 @@ -1183,7 +1183,7 @@ kinetics = Arrhenius(A=(263,'cm^3/(mol*s)'), n=3.41, Ea=(42.2,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 10, shortDesc = """Glarborg CBS-QB3 calc""", - longDesc = + longDesc = """ Rate comes from quantum calculation at CBS-QB3 level J. Phys. Chem. A 2016, 120, 8941-8948; doi: 10.1021/acs.jpca.6b09357 @@ -1197,7 +1197,7 @@ kinetics = Arrhenius(A=(512,'cm^3/(mol*s)'), n=3.39, Ea=(43.2,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 10, shortDesc = """Glarborg CBS-QB3 calc""", - longDesc = + longDesc = """ Rate comes from quantum calculation at CBS-QB3 level J. Phys. Chem. A 2016, 120, 8941-8948; doi: 10.1021/acs.jpca.6b09357 @@ -1211,7 +1211,7 @@ kinetics = Arrhenius(A=(3.16e+06,'cm^3/(mol*s)'), n=1.79, Ea=(34.6,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 10, shortDesc = """Glarborg CBS-QB3 calc""", - longDesc = + longDesc = """ Rate comes from quantum calculation at CBS-QB3 level J. Phys. Chem. A 2016, 120, 8941-8948; doi: 10.1021/acs.jpca.6b09357 @@ -1225,7 +1225,7 @@ kinetics = Arrhenius(A=(19400,'cm^3/(mol*s)'), n=2.53, Ea=(31.3,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 10, shortDesc = """Glarborg CBS-QB3 calc""", - longDesc = + longDesc = """ Rate comes from quantum calculation at CBS-QB3 level J. Phys. Chem. A 2016, 120, 8941-8948; doi: 10.1021/acs.jpca.6b09357 @@ -1239,7 +1239,7 @@ kinetics = Arrhenius(A=(0.178,'cm^3/(mol*s)'), n=3.31, Ea=(81.3,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 10, shortDesc = """Glarborg CBS-QB3 calc""", - longDesc = + longDesc = """ Rate comes from quantum calculation at CBS-QB3 level J. Phys. Chem. A 2016, 120, 8941-8948; doi: 10.1021/acs.jpca.6b09357 @@ -1253,7 +1253,7 @@ kinetics = Arrhenius(A=(1.2,'cm^3/(mol*s)'), n=3.79, Ea=(9.9,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 10, shortDesc = """Glarborg CBS-QB3 calc""", - longDesc = + longDesc = """ Rate comes from quantum calculation at CBS-QB3 level J. Phys. Chem. A 2016, 120, 8941-8948; doi: 10.1021/acs.jpca.6b09357 @@ -1267,7 +1267,7 @@ kinetics = Arrhenius(A=(13.2,'cm^3/(mol*s)'), n=3.4, Ea=(0.4,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 10, shortDesc = """Glarborg CBS-QB3 calc""", - longDesc = + longDesc = """ Rate comes from quantum calculation at CBS-QB3 level J. Phys. Chem. A 2016, 120, 8941-8948; doi: 10.1021/acs.jpca.6b09357 @@ -1281,7 +1281,7 @@ kinetics = Arrhenius(A=(162,'cm^3/(mol*s)'), n=3.32, Ea=(36.5,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 10, shortDesc = """Glarborg CBS-QB3 calc""", - longDesc = + longDesc = """ Rate comes from quantum calculation at CBS-QB3 level J. Phys. Chem. A 2016, 120, 8941-8948; doi: 10.1021/acs.jpca.6b09357 @@ -1295,7 +1295,7 @@ kinetics = Arrhenius(A=(151,'cm^3/(mol*s)'), n=3.37, Ea=(30.2,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 10, shortDesc = """Glarborg CBS-QB3 calc""", - longDesc = + longDesc = """ Rate comes from quantum calculation at CBS-QB3 level J. Phys. Chem. A 2016, 120, 8941-8948; doi: 10.1021/acs.jpca.6b09357 @@ -1309,7 +1309,7 @@ kinetics = Arrhenius(A=(66.2,'cm^3/(mol*s)'), n=3.32, Ea=(8.01,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 10, shortDesc = """Glarborg CBS-QB3 calc""", - longDesc = + longDesc = """ Rate comes from quantum calculation at CBS-QB3 level J. Phys. Chem. A 2016, 120, 8941-8948; doi: 10.1021/acs.jpca.6b09357 @@ -1323,7 +1323,7 @@ kinetics = Arrhenius(A=(1.48e+22,'cm^3/(mol*s)'), n=-3.37, Ea=(5429,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')), rank = 4, shortDesc = """Training reaction from kinetics library: primaryNitrogenLibrary""", - longDesc = + longDesc = """ k8 in S. Xu, M.C. Lin, Proceedings of the Combustion Institute, 2009, 32, 99-106, doi: 10.1016/j.proci.2008.07.011 Done at the CCSD(T)/6-311+G(3df,2p)//CCSD/6-311++G(d,p) level of theory @@ -1338,7 +1338,7 @@ kinetics = Arrhenius(A=(1.61e+08,'cm^3/(mol*s)'), n=1.25, Ea=(24443,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')), rank = 4, shortDesc = """Training reaction from kinetics library: primaryNitrogenLibrary""", - longDesc = + longDesc = """ k13 in S. Xu, M.C. Lin, Proceedings of the Combustion Institute, 2009, 32, 99-106, doi: 10.1016/j.proci.2008.07.011 Done at the CCSD(T)/6-311+G(3df,2p)//CCSD/6-311++G(d,p) level of theory @@ -1353,7 +1353,7 @@ kinetics = Arrhenius(A=(1.6e+14,'cm^3/(mol*s)'), n=0, Ea=(25138,'cal/mol'), T0=(1,'K')), rank = 1, shortDesc = """Training reaction from kinetics library: primaryNitrogenLibrary""", - longDesc = + longDesc = """ D.F. Davidson, R.K. Hanson, Int. J. Chem. Kin., 1990, 22(8), 843-861, doi: 10.1002/kin.550220805 """, @@ -1366,7 +1366,7 @@ kinetics = Arrhenius(A=(64.4,'cm^3/(mol*s)'), n=3.16, Ea=(30488,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 4, shortDesc = """Training reaction from kinetics library: primaryNitrogenLibrary""", - longDesc = + longDesc = """ P. Raghunath, Y.H. Lin, M.C. Lin, Computational and Theoretical Chemistry, 2014, 1046, 73-80, doi: 10.1016/j.comptc.2014.07.011 calculations done at the CCSD(T)/CBS//CCSD level of theoty, @@ -1381,7 +1381,7 @@ kinetics = Arrhenius(A=(104000,'cm^3/(mol*s)'), n=2.48, Ea=(-1886,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')), rank = 4, shortDesc = """Training reaction from kinetics library: primaryNitrogenLibrary""", - longDesc = + longDesc = """ k7 in: S. Xu, M.C. Lin, J. Phys. Chem. A, 2007, 111, 6730-6740, doi: 10.1021/jp069038+ Done at the CCSD(T)/6-311+G(3df,2p)//B3LYP/6-311+G(3df,2p) level of theory @@ -1395,7 +1395,7 @@ kinetics = Arrhenius(A=(1.04e+07,'cm^3/(mol*s)'), n=1.73, Ea=(56544,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(5000,'K')), rank = 4, shortDesc = """Training reaction from kinetics library: primaryNitrogenLibrary""", - longDesc = + longDesc = """ A.M. Mebel, E.W.G. Diau, M.C. Lin, K.Morokuma, J. Phys. Chem., 1996, 100, 7517-7525, doi: 10.1021/jp953644f k1 on p. 7519 @@ -1410,7 +1410,7 @@ kinetics = Arrhenius(A=(20300,'cm^3/(mol*s)'), n=2.58163, Ea=(6538,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 1, shortDesc = """HEAT""", - longDesc = + longDesc = """ T.L. Nguyen, J.F. Staton, IJCK 2019, doi: 10.1002/kin.21255 calculations done at the HEAT-456QP level of theory @@ -1424,7 +1424,7 @@ kinetics = Arrhenius(A=(13600,'cm^3/(mol*s)'), n=2.87, Ea=(10691,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(5000,'K')), rank = 4, shortDesc = """Training reaction from kinetics library: primaryNitrogenLibrary""", - longDesc = + longDesc = """ A.M. Mebel, L.V. Moskaleva, M.C. Lin, J. Molec. Struc. (Theochem), 1999, 461-462, 223-238, doi: 10.1016/S0166-1280(98)00423-0 k2 on p. 232 @@ -1439,7 +1439,7 @@ kinetics = Arrhenius(A=(2.62e+13,'cm^3/(mol*s)'), n=0, Ea=(16846,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(5000,'K')), rank = 4, shortDesc = """Training reaction from kinetics library: primaryNitrogenLibrary""", - longDesc = + longDesc = """ A.M. Mebel, L.V. Moskaleva, M.C. Lin, J. Molec. Struc. (Theochem), 1999, 461-462, 223-238, doi: 10.1016/S0166-1280(98)00423-0 k4 on p. 233 @@ -1456,7 +1456,7 @@ kinetics = Arrhenius(A=(3.5e+07,'cm^3/(mol*s)'), n=1.94, Ea=(904,'cal/mol'), T0=(1,'K'), Tmin=(190,'K'), Tmax=(2237,'K')), rank = 1, shortDesc = """Training reaction from kinetics library: primarySulfurLibrary""", - longDesc = + longDesc = """ J. Peng, X. Hu, P. Marshall, J. Phys. Chem. A, 1999, 103, 5307-5311, doi: 10.1021/jp984242l Combined experimental (298-598 K) and computational calculation at the QCISD(T)/6-311+G(3df,2p) level @@ -1471,7 +1471,7 @@ kinetics = Arrhenius(A=(3.7e+06,'cm^3/(mol*s)'), n=2.297, Ea=(9010,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')), rank = 4, shortDesc = """Training reaction from kinetics library: primarySulfurLibrary""", - longDesc = + longDesc = """ C.R. Zhou, K. Sendt, B.S. Haynes, J. Phys. Chem. A, 2008, 112, 3239-3247, doi: 10.1021/jp710488d calculations done at the MRCI/aug-cc-pV(Q+d)Z//MRCI/aug-cc-pVTZ level of theory @@ -1485,7 +1485,7 @@ kinetics = Arrhenius(A=(1.58e+14,'cm^3/(mol*s)'), n=0, Ea=(19700,'cal/mol'), T0=(1,'K'), Tmin=(2740,'K'), Tmax=(3570,'K')), rank = 1, shortDesc = """Training reaction from kinetics library: primarySulfurLibrary""", - longDesc = + longDesc = """ Shock Tube H. Shiina, M. Oya, K. Yamashita, A. Miyoshi, H. Matsui, J. Phys. Chem., 1996, 100(6), 2136-2140, doi: 10.1021/jp952472j @@ -1499,7 +1499,7 @@ kinetics = Arrhenius(A=(2.04e+14,'cm^3/(mol*s)'), n=0, Ea=(19910,'cal/mol'), T0=(1,'K'), Tmin=(830,'K'), Tmax=(2500,'K')), rank = 1, shortDesc = """Training reaction from kinetics library: primarySulfurLibrary""", - longDesc = + longDesc = """ K. Tsuchiya, K. Yamashita, A. Miyoshi, H. Matsui, J. Phys. Chem., 1996, 100(43), 17202-17206, doi: 10.1021/jp961252i Shock Tube @@ -1514,7 +1514,7 @@ kinetics = Arrhenius(A=(1.23e+14,'cm^3/(mol*s)'), n=0, Ea=(14750,'cal/mol'), T0=(1,'K'), Tmin=(830,'K'), Tmax=(2500,'K')), rank = 1, shortDesc = """Training reaction from kinetics library: primarySulfurLibrary""", - longDesc = + longDesc = """ K. Tsuchiya, K. Yamashita, A. Miyoshi, H. Matsui, J. Phys. Chem., 1996, 100(43), 17202-17206, doi: 10.1021/jp961252i Shock Tube @@ -1529,7 +1529,7 @@ kinetics = Arrhenius(A=(4.17e+06,'cm^3/(mol*s)'), n=2.2, Ea=(-600,'cal/mol'), T0=(1,'K'), Tmin=(873,'K'), Tmax=(1423,'K')), rank = 5, shortDesc = """Training reaction from kinetics library: primarySulfurLibrary""", - longDesc = + longDesc = """ K. Sendt, M. Jazbec, B.S. Haynes, Proceedings of the Combustion Institute, 2002, 29, 2439-2446, doi: 10.1016/S1540-7489(02)80297-8 TST @@ -1543,7 +1543,7 @@ kinetics = Arrhenius(A=(9.56,'cm^3/(mol*s)'), n=3.37, Ea=(-1672,'cal/mol'), T0=(1,'K'), Tmin=(873,'K'), Tmax=(1423,'K')), rank = 5, shortDesc = """Training reaction from kinetics library: primarySulfurLibrary""", - longDesc = + longDesc = """ K. Sendt, M. Jazbec, B.S. Haynes, Proceedings of the Combustion Institute, 2002, 29, 2439-2446, doi: 10.1016/S1540-7489(02)80297-8 TST @@ -1557,7 +1557,7 @@ kinetics = Arrhenius(A=(9.56,'cm^3/(mol*s)'), n=3.37, Ea=(-1672,'cal/mol'), T0=(1,'K'), Tmin=(873,'K'), Tmax=(1423,'K')), rank = 5, shortDesc = """Training reaction from kinetics library: primarySulfurLibrary""", - longDesc = + longDesc = """ K. Sendt, M. Jazbec, B.S. Haynes, Proceedings of the Combustion Institute, 2002, 29, 2439-2446, doi: 10.1016/S1540-7489(02)80297-8 TST @@ -1571,7 +1571,7 @@ kinetics = Arrhenius(A=(6400,'cm^3/(mol*s)'), n=2.98, Ea=(-1480,'cal/mol'), T0=(1,'K'), Tmin=(873,'K'), Tmax=(1423,'K')), rank = 5, shortDesc = """Training reaction from kinetics library: primarySulfurLibrary""", - longDesc = + longDesc = """ K. Sendt, M. Jazbec, B.S. Haynes, Proceedings of the Combustion Institute, 2002, 29, 2439-2446, doi: 10.1016/S1540-7489(02)80297-8 TST @@ -1585,7 +1585,7 @@ kinetics = Arrhenius(A=(6400,'cm^3/(mol*s)'), n=2.98, Ea=(-1480,'cal/mol'), T0=(1,'K'), Tmin=(873,'K'), Tmax=(1423,'K')), rank = 5, shortDesc = """Training reaction from kinetics library: primarySulfurLibrary""", - longDesc = + longDesc = """ K. Sendt, M. Jazbec, B.S. Haynes, Proceedings of the Combustion Institute, 2002, 29, 2439-2446, doi: 10.1016/S1540-7489(02)80297-8 TST @@ -1599,7 +1599,7 @@ kinetics = Arrhenius(A=(2.01e+08,'cm^3/(mol*s)'), n=1.55, Ea=(6614,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3500,'K')), rank = 4, shortDesc = """Training reaction from kinetics library: primaryNitrogenLibrary""", - longDesc = + longDesc = """ C.C. Hsu, M.C. Lin, A.M. Mebel, C.F. Melius, J. Phys. Chem. A, 1997, 101(1), 60-66, doi: 10.1021/jp962286t G2 and BAC-MP4 @@ -1613,7 +1613,7 @@ kinetics = Arrhenius(A=(4.46e+11,'cm^3/(mol*s)'), n=0.72, Ea=(655,'cal/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), rank = 4, shortDesc = """Training reaction from kinetics library: primaryNitrogenLibrary""", - longDesc = + longDesc = """ M.R. Soto, M. Page, J. Chem. Phys., 1992, 97, 7287, doi: 10.1063/1.463501 calculations done at the CASSCF//(CASSCF and CISD) levels of theory @@ -1627,7 +1627,7 @@ kinetics = Arrhenius(A=(5.56e+08,'cm^3/(mol*s)'), n=1.53, Ea=(16400,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')), rank = 4, shortDesc = """Training reaction from kinetics library: primaryNitrogenLibrary""", - longDesc = + longDesc = """ J.W. Boughton, S. Kristyan, M.C. Lin, Chemical Physics, 1997, 214(2-3), 219-227, doi: 10.1016/S0301-0104(96)00313-8 CTST @@ -1641,7 +1641,7 @@ kinetics = Arrhenius(A=(0.583,'cm^3/(mol*s)'), n=3.84, Ea=(115,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')), rank = 4, shortDesc = """Training reaction from kinetics library: primaryNitrogenLibrary""", - longDesc = + longDesc = """ Z.F. Xu, M.C. Lin, Int. J. Chem. Kin., 2004, 36(4), 205-215, doi: 10.1002/kin.10178 calculations done at the G2M//BH&HLYP/6-311G(d, p) level of theory @@ -1655,7 +1655,7 @@ kinetics = Arrhenius(A=(1.42e-07,'cm^3/(mol*s)'), n=5.64, Ea=(9221,'cal/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), rank = 4, shortDesc = """Training reaction from kinetics library: primaryNitrogenLibrary""", - longDesc = + longDesc = """ Z.F. Xu, M.C. Lin, Int. J. Chem. Kin., 2003, 35(5), 184-190, doi: 10.1002/kin.10115 calculations done at the G2M//B3LYP/6-311+G(d,p) and G2M//MPW1PW91/6-311+G(3df,2p) levels of theory @@ -1670,7 +1670,7 @@ kinetics = Arrhenius(A=(8.73,'cm^3/(mol*s)'), n=3.5, Ea=(-1667,'cal/mol'), T0=(1,'K'), Tmin=(750,'K'), Tmax=(1500,'K')), rank = 4, shortDesc = """Training reaction from kinetics library: primaryNitrogenLibrary""", - longDesc = + longDesc = """ W.S. Xia, M.C. Lin, J. Chem. Phys., 2001, 114, 4522-4532, doi: 10.1063/1.1337061 calculations done at the B3LYP/6-311G(d,p)//B3LYP/6-311G(d,p) level of theory @@ -1684,7 +1684,7 @@ kinetics = Arrhenius(A=(2e+08,'cm^3/(mol*s)'), n=1.47, Ea=(7550,'cal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(2500,'K')), rank = 1, shortDesc = """Training reaction from kinetics library: primaryNitrogenLibrary""", - longDesc = + longDesc = """ W. Tsang, J.T. Herron, Journal of Physical and Chemical Reference Data, 1991, 20, 609, doi: 10.1063/1.555890 Review and reccomendation, based on 5 different experimental studies @@ -1698,7 +1698,7 @@ kinetics = Arrhenius(A=(3.8e+14,'cm^3/(mol*s)'), n=0, Ea=(24600,'cal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(2500,'K')), rank = 1, shortDesc = """Training reaction from kinetics library: primaryNitrogenLibrary""", - longDesc = + longDesc = """ W. Tsang, J.T. Herron, Journal of Physical and Chemical Reference Data, 1991, 20, 609, doi: 10.1063/1.555890 Review and reccomendation, based on experimental studies @@ -1712,7 +1712,7 @@ kinetics = Arrhenius(A=(3.8e+14,'cm^3/(mol*s)'), n=0, Ea=(24600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2840,'K')), rank = 1, shortDesc = """Training reaction from kinetics library: primaryNitrogenLibrary""", - longDesc = + longDesc = """ W. Tsang, J.T. Herron, Journal of Physical and Chemical Reference Data, 1991, 20, 609, doi: 10.1063/1.555890 Review and reccomendation, based on experimental studies @@ -1726,7 +1726,7 @@ kinetics = Arrhenius(A=(1.39e+08,'cm^3/(mol*s)'), n=1.729, Ea=(986,'cal/mol'), T0=(1,'K'), Tmin=(250,'K'), Tmax=(3000,'K')), rank = 4, shortDesc = """Training reaction from kinetics library: primarySulfurLibrary""", - longDesc = + longDesc = """ WK.E. Kerr, I.M. Alecu, K.M. Thompson, Y. Gao, P. Marshall, J. Phys. CHem. A, 2015, 119, 7352-7360, doi: 10.1021/jp512966a Table 5, R1 @@ -1741,7 +1741,7 @@ kinetics = Arrhenius(A=(4160,'cm^3/(mol*s)'), n=2.925, Ea=(4747,'cal/mol'), T0=(1,'K'), Tmin=(250,'K'), Tmax=(3000,'K')), rank = 4, shortDesc = """Training reaction from kinetics library: primarySulfurLibrary""", - longDesc = + longDesc = """ WK.E. Kerr, I.M. Alecu, K.M. Thompson, Y. Gao, P. Marshall, J. Phys. CHem. A, 2015, 119, 7352-7360, doi: 10.1021/jp512966a Table 5, R2 @@ -1756,7 +1756,7 @@ kinetics = Arrhenius(A=(3.46e+13,'cm^3/(mol*s)'), n=0, Ea=(13800,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """CBS-QB3""", - longDesc = + longDesc = """ (R2) in: K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, @@ -1771,7 +1771,7 @@ kinetics = Arrhenius(A=(1.37e+13,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """CBS-QB3""", - longDesc = + longDesc = """ (R3a) in: K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, @@ -1786,7 +1786,7 @@ kinetics = Arrhenius(A=(1.48e+13,'cm^3/(mol*s)'), n=0, Ea=(8533,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """CBS-QB3""", - longDesc = + longDesc = """ (R3b) in: K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, @@ -1801,7 +1801,7 @@ kinetics = Arrhenius(A=(2.11e+13,'cm^3/(mol*s)'), n=0, Ea=(9870,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """CBS-QB3""", - longDesc = + longDesc = """ (R4a) in: K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, @@ -1816,7 +1816,7 @@ kinetics = Arrhenius(A=(1.72e+13,'cm^3/(mol*s)'), n=0, Ea=(7770,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """CBS-QB3""", - longDesc = + longDesc = """ (R4b) in: K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, @@ -1831,7 +1831,7 @@ kinetics = Arrhenius(A=(1.84e+13,'cm^3/(mol*s)'), n=0, Ea=(10100,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """CBS-QB3""", - longDesc = + longDesc = """ (R5a) in: K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, @@ -1846,7 +1846,7 @@ kinetics = Arrhenius(A=(1.35e+13,'cm^3/(mol*s)'), n=0, Ea=(6450,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """CBS-QB3""", - longDesc = + longDesc = """ (R5b) in: K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, @@ -1861,7 +1861,7 @@ kinetics = Arrhenius(A=(2.76e+12,'cm^3/(mol*s)'), n=0, Ea=(6450,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """CBS-QB3""", - longDesc = + longDesc = """ (R6) in: K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, @@ -1876,7 +1876,7 @@ kinetics = Arrhenius(A=(1.42e+13,'cm^3/(mol*s)'), n=0, Ea=(11900,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """CBS-QB3""", - longDesc = + longDesc = """ (R7a) in: K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, @@ -1891,7 +1891,7 @@ kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(6670,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """CBS-QB3""", - longDesc = + longDesc = """ (R7b) in: K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, @@ -1906,7 +1906,7 @@ kinetics = Arrhenius(A=(4.33e+13,'cm^3/(mol*s)'), n=0, Ea=(8700,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """CBS-QB3""", - longDesc = + longDesc = """ (R8) in: K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, @@ -1921,7 +1921,7 @@ kinetics = Arrhenius(A=(1.37e+13,'cm^3/(mol*s)'), n=0, Ea=(8010,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """CBS-QB3""", - longDesc = + longDesc = """ (R9) in: K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, @@ -1936,7 +1936,7 @@ kinetics = Arrhenius(A=(6.14e+12,'cm^3/(mol*s)'), n=0, Ea=(5810,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """CBS-QB3""", - longDesc = + longDesc = """ (R10) in: K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, @@ -1951,7 +1951,7 @@ kinetics = Arrhenius(A=(1.54e+13,'cm^3/(mol*s)'), n=0, Ea=(9570,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """CBS-QB3""", - longDesc = + longDesc = """ (R11a) in: K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, @@ -1966,7 +1966,7 @@ kinetics = Arrhenius(A=(4.87e+12,'cm^3/(mol*s)'), n=0, Ea=(5400,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """CBS-QB3""", - longDesc = + longDesc = """ (R11b) in: K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, @@ -1981,7 +1981,7 @@ kinetics = Arrhenius(A=(1.13e+13,'cm^3/(mol*s)'), n=0, Ea=(7720,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """CBS-QB3""", - longDesc = + longDesc = """ (R13) in: K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, @@ -1996,7 +1996,7 @@ kinetics = Arrhenius(A=(1.56e+13,'cm^3/(mol*s)'), n=0, Ea=(13410,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """CBS-QB3""", - longDesc = + longDesc = """ (R12) in: K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, @@ -2011,7 +2011,7 @@ kinetics = Arrhenius(A=(1.62e+13,'cm^3/(mol*s)'), n=0, Ea=(5975,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """CBS-QB3""", - longDesc = + longDesc = """ (R14) in: K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, @@ -2026,7 +2026,7 @@ kinetics = Arrhenius(A=(9.94e+13,'cm^3/(mol*s)'), n=0, Ea=(8510,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """CBS-QB3""", - longDesc = + longDesc = """ (R15) in: K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, @@ -2041,7 +2041,7 @@ kinetics = Arrhenius(A=(2.67e+14,'cm^3/(mol*s)'), n=0, Ea=(3270,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """CBS-QB3""", - longDesc = + longDesc = """ (R16) in: K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, @@ -2056,7 +2056,7 @@ kinetics = Arrhenius(A=(1.6e+13,'cm^3/(mol*s)'), n=0, Ea=(8174,'cal/mol'), T0=(1,'K'), Tmin=(700,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """Training reaction from kinetics library: Ethylamine""", - longDesc = + longDesc = """ CBS-QB3 doi: 10.1016/j.combustflame.2015.10.032 @@ -2070,7 +2070,7 @@ kinetics = Arrhenius(A=(1.16e+13,'cm^3/(mol*s)'), n=0, Ea=(3585,'cal/mol'), T0=(1,'K'), Tmin=(700,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """Training reaction from kinetics library: Ethylamine""", - longDesc = + longDesc = """ CBS-QB3 doi: 10.1016/j.combustflame.2015.10.032 @@ -2084,7 +2084,7 @@ kinetics = Arrhenius(A=(5.47e+12,'cm^3/(mol*s)'), n=0, Ea=(6907,'cal/mol'), T0=(1,'K'), Tmin=(700,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """Training reaction from kinetics library: Ethylamine""", - longDesc = + longDesc = """ CBS-QB3 doi: 10.1016/j.combustflame.2015.10.032 @@ -2098,7 +2098,7 @@ kinetics = Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(12620,'cal/mol'), T0=(1,'K'), Tmin=(700,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """Training reaction from kinetics library: Ethylamine""", - longDesc = + longDesc = """ CBS-QB3 doi: 10.1016/j.combustflame.2015.10.032 @@ -2112,7 +2112,7 @@ kinetics = Arrhenius(A=(1.23e+13,'cm^3/(mol*s)'), n=0, Ea=(7911,'cal/mol'), T0=(1,'K'), Tmin=(700,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """Training reaction from kinetics library: Ethylamine""", - longDesc = + longDesc = """ CBS-QB3 doi: 10.1016/j.combustflame.2015.10.032 @@ -2126,7 +2126,7 @@ kinetics = Arrhenius(A=(2.23e+12,'cm^3/(mol*s)'), n=0, Ea=(9441,'cal/mol'), T0=(1,'K'), Tmin=(700,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """Training reaction from kinetics library: Ethylamine""", - longDesc = + longDesc = """ CBS-QB3 doi: 10.1016/j.combustflame.2015.10.032 @@ -2140,7 +2140,7 @@ kinetics = Arrhenius(A=(9.21e+12,'cm^3/(mol*s)'), n=0, Ea=(9393,'cal/mol'), T0=(1,'K'), Tmin=(700,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """Training reaction from kinetics library: Ethylamine""", - longDesc = + longDesc = """ CBS-QB3 doi: 10.1016/j.combustflame.2015.10.032 @@ -2154,7 +2154,7 @@ kinetics = Arrhenius(A=(8.01e+12,'cm^3/(mol*s)'), n=0, Ea=(4493,'cal/mol'), T0=(1,'K'), Tmin=(700,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """Training reaction from kinetics library: Ethylamine""", - longDesc = + longDesc = """ CBS-QB3 doi: 10.1016/j.combustflame.2015.10.032 @@ -2168,7 +2168,7 @@ kinetics = Arrhenius(A=(2.14e+12,'cm^3/(mol*s)'), n=0, Ea=(5927,'cal/mol'), T0=(1,'K'), Tmin=(700,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """Training reaction from kinetics library: Ethylamine""", - longDesc = + longDesc = """ CBS-QB3 doi: 10.1016/j.combustflame.2015.10.032 @@ -2182,7 +2182,7 @@ kinetics = Arrhenius(A=(794,'cm^3/(mol*s)'), n=2.97, Ea=(-1040,'cal/mol'), T0=(1,'K'), Tmin=(700,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """VTST CCSD(T)/6-311++g(2d,2p)""", - longDesc = + longDesc = """ S. Li, E. Dames, D.F. Davidson, R.K. Hanson "High-Temperature Measurements of the Reactions of OH with Ethylamine and Dimethylamine" @@ -2199,7 +2199,7 @@ kinetics = Arrhenius(A=(328000,'cm^3/(mol*s)'), n=2.24, Ea=(-3040,'cal/mol'), T0=(1,'K'), Tmin=(700,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """VTST CCSD(T)/6-311++g(2d,2p)""", - longDesc = + longDesc = """ S. Li, E. Dames, D.F. Davidson, R.K. Hanson "High-Temperature Measurements of the Reactions of OH with Ethylamine and Dimethylamine" @@ -2216,7 +2216,7 @@ kinetics = Arrhenius(A=(112000,'cm^3/(mol*s)'), n=2.36, Ea=(-2860,'cal/mol'), T0=(1,'K'), Tmin=(700,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """VTST CCSD(T)/6-311++g(2d,2p)""", - longDesc = + longDesc = """ S. Li, E. Dames, D.F. Davidson, R.K. Hanson "High-Temperature Measurements of the Reactions of OH with Ethylamine and Dimethylamine" @@ -2233,7 +2233,7 @@ kinetics = Arrhenius(A=(1.48e+08,'cm^3/(mol*s)'), n=1.69, Ea=(4000,'cal/mol'), T0=(1,'K'), Tmin=(700,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """Training reaction from kinetics library: Ethylamine""", - longDesc = + longDesc = """ CBS-QB3 """, @@ -2246,7 +2246,7 @@ kinetics = Arrhenius(A=(17.7,'cm^3/(mol*s)'), n=3.6, Ea=(3500,'cal/mol'), T0=(1,'K'), Tmin=(700,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """Training reaction from kinetics library: Ethylamine""", - longDesc = + longDesc = """ CBS-QB3 """, @@ -2259,7 +2259,7 @@ kinetics = Arrhenius(A=(2590,'cm^3/(mol*s)'), n=2.83, Ea=(700,'cal/mol'), T0=(1,'K'), Tmin=(700,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """Training reaction from kinetics library: Ethylamine""", - longDesc = + longDesc = """ CBS-QB3 """, @@ -2272,7 +2272,7 @@ kinetics = Arrhenius(A=(39800,'cm^3/(mol*s)'), n=2.76, Ea=(4400,'cal/mol'), T0=(1,'K'), Tmin=(700,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """Training reaction from kinetics library: Ethylamine""", - longDesc = + longDesc = """ CBS-QB3 """, @@ -2285,7 +2285,7 @@ kinetics = Arrhenius(A=(1.19e+07,'cm^3/(mol*s)'), n=1.96, Ea=(2400,'cal/mol'), T0=(1,'K'), Tmin=(700,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """Training reaction from kinetics library: Ethylamine""", - longDesc = + longDesc = """ CBS-QB3 """, @@ -2298,7 +2298,7 @@ kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)','*|/',1.5), n=0, Ea=(84,'kJ/mol','+|-',5), T0=(1,'K'), Tmin=(1150,'K'), Tmax=(1500,'K')), rank = 1, shortDesc = """Wagner""", - longDesc = + longDesc = """ Experimental measurements @@ -2316,7 +2316,7 @@ kinetics = Arrhenius(A=(7e+13,'cm^3/(mol*s)','*|/',1.75), n=0, Ea=(70,'kJ/mol','+|-',5), T0=(1,'K'), Tmin=(1150,'K'), Tmax=(1500,'K')), rank = 1, shortDesc = """Wagner""", - longDesc = + longDesc = """ Experimental measurements @@ -2334,7 +2334,7 @@ kinetics = Arrhenius(A=(6.26e+12,'cm^3/(mol*s)'), n=1.82, Ea=(99.82,'kJ/mol'), T0=(1,'K'), Tmin=(1000,'K'), Tmax=(3000,'K')), rank = 5, shortDesc = """Sun""", - longDesc = + longDesc = """ calculated at UQCISD(T)/6-311G** level Zhen-Feng Xu and Jia-Zhong Sun @@ -2351,7 +2351,7 @@ kinetics = Arrhenius(A=(1.36534e-19,'cm^3/(molecule*s)'), n=2.6, Ea=(3201.07,'J/mol'), T0=(1,'K')), rank = 1, shortDesc = """Cl + CH4 <=> HCl + CH3""", - longDesc = + longDesc = """ Kinetics of Cl atom reactions with methane, ethane, and propane from 292 to 800 K J. S. Pilgrim, A. McIlroy, and C. A. Taatjes, J. Phys. Chem. A 101, 1873 (1997) @@ -2366,7 +2366,7 @@ kinetics = Arrhenius(A=(7.23e-13,'cm^3/(molecule*s)'), n=0.7, Ea=(-972.793,'J/mol'), T0=(1,'K')), rank = 1, shortDesc = """Cl + C2H6 <=> HCl + C2H5""", - longDesc = + longDesc = """ Kinetics of Reactions of Cl Atoms with Ethane, Chloroethane, and 1,1-Dichloroethane Bryukov, M. G., Slagle, I. R., and Knyazev, V. D.: J. Phys. Chem. A., 107, 6565, 2003. @@ -2381,7 +2381,7 @@ kinetics = Arrhenius(A=(8.26e-11,'cm^3/(molecule*s)'), n=0, Ea=(748.302,'J/mol'), T0=(1,'K')), rank = 1, shortDesc = """Cl + C3H8 <=> HCl + nC3H7""", - longDesc = + longDesc = """ IUPAC recommendation: http://iupac.pole-ether.fr from 200-700 K @@ -2395,7 +2395,7 @@ kinetics = Arrhenius(A=(6.02e-11,'cm^3/(molecule*s)'), n=0, Ea=(-623.585,'J/mol'), T0=(1,'K')), rank = 1, shortDesc = """Cl + C3H8 <=> HCl + iC3H7""", - longDesc = + longDesc = """ IUPAC recommendation: http://iupac.pole-ether.fr from 200-700 K @@ -2409,7 +2409,7 @@ kinetics = Arrhenius(A=(9.02e-11,'cm^3/(molecule*s)'), n=0, Ea=(997.737,'J/mol'), T0=(1,'K')), rank = 1, shortDesc = """Cl + nC4H10 <=> HCl + C4H9-1""", - longDesc = + longDesc = """ IUPAC recommendation: http://iupac.pole-ether.fr from 290-600 K @@ -2423,9 +2423,9 @@ kinetics = Arrhenius(A=(1.21e-10,'cm^3/(molecule*s)'), n=0, Ea=(-457.296,'J/mol'), T0=(1,'K')), rank = 1, shortDesc = """Cl + nC4H10 <=> HCl + C4H9-2""", - longDesc = + longDesc = """ -IUPAC recommendation: http://iupac.pole-ether.fr +IUPAC recommendation: http://iupac.pole-ether.fr from 290-600 K """, ) @@ -2437,9 +2437,9 @@ kinetics = Arrhenius(A=(8.1e-11,'cm^3/(molecule*s)'), n=0, Ea=(282.692,'J/mol'), T0=(1,'K')), rank = 1, shortDesc = """Cl + HCHO <=> HCl + HCO""", - longDesc = + longDesc = """ -IUPAC recommendation: http://iupac.pole-ether.fr +IUPAC recommendation: http://iupac.pole-ether.fr from 200-500 K """, ) @@ -2451,9 +2451,9 @@ kinetics = Arrhenius(A=(8e-11,'cm^3/(molecule*s)'), n=0, Ea=(0,'J/mol'), T0=(1,'K')), rank = 1, shortDesc = """Cl + CH3CHO <=> HCl + CH3CO""", - longDesc = + longDesc = """ -IUPAC recommendation: http://iupac.pole-ether.fr +IUPAC recommendation: http://iupac.pole-ether.fr from 210-340 K """, ) @@ -2465,9 +2465,9 @@ kinetics = Arrhenius(A=(1.5e-11,'cm^3/(molecule*s)'), n=0, Ea=(4905.54,'J/mol'), T0=(1,'K')), rank = 1, shortDesc = """Cl + CH3COCH3 <=> HCl + CH3COCH2""", - longDesc = + longDesc = """ -IUPAC recommendation: http://iupac.pole-ether.fr +IUPAC recommendation: http://iupac.pole-ether.fr from 215-440 K """, ) @@ -2479,9 +2479,9 @@ kinetics = Arrhenius(A=(7.1e-11,'cm^3/(molecule*s)'), n=0, Ea=(623.585,'J/mol'), T0=(1,'K')), rank = 1, shortDesc = """Cl + CH3OH <=> HCl + CH2OH""", - longDesc = + longDesc = """ -IUPAC recommendation: http://iupac.pole-ether.fr +IUPAC recommendation: http://iupac.pole-ether.fr from 200-500 K """, ) @@ -2493,7 +2493,7 @@ kinetics = Arrhenius(A=(9.65431e-19,'cm^3/(molecule*s)'), n=2.5, Ea=(30470,'J/mol'), T0=(1,'K')), rank = 5, shortDesc = """Cl + CH3OH <=> HCl + CH3O""", - longDesc = + longDesc = """ Theoretical study of the kinetics of the hydrogen abstraction from methanol. 2. Reaction of methanol with chlorine and bromine atoms Jodkowski, J.T.; Rayez, M-T.; Rayez, J-C.; Berces, T.; Dobe, S., JPCA, 102, 9230-9243, 1998 @@ -2508,7 +2508,7 @@ kinetics = Arrhenius(A=(1.44e-10,'cm^3/(molecule*s)'), n=-0.089, Ea=(-374.151,'J/mol'), T0=(1,'K')), rank = 1, shortDesc = """Cl + C2H5OH <=> HCl + CH3CHOH""", - longDesc = + longDesc = """ Absolute and Site-Specific Abstraction Rate Coefficients for Reactions of Cl with CH3CH2 OH, CH3CD2OH, and CD3CH2OH Between 295 and 600 K Taatjes, C. A., Christensen, L. K., Hurley M. D. and Wallington, T. J.: J. Phys. Chem. A, 103, 9805, 1999. @@ -2523,7 +2523,7 @@ kinetics = Arrhenius(A=(1.13e-13,'cm^3/(molecule*s)'), n=0.7494, Ea=(-374.151,'J/mol'), T0=(1,'K')), rank = 1, shortDesc = """Cl + C2H5OH <=> HCl + CH2CH2OH""", - longDesc = + longDesc = """ Absolute and Site-Specific Abstraction Rate Coefficients for Reactions of Cl with CH3CH2 OH, CH3CD2OH, and CD3CH2OH Between 295 and 600 K Taatjes, C. A., Christensen, L. K., Hurley M. D. and Wallington, T. J.: J. Phys. Chem. A, 103, 9805, 1999. @@ -2538,7 +2538,7 @@ kinetics = Arrhenius(A=(2.79e-11,'cm^3/(molecule*s)'), n=0, Ea=(72086.5,'J/mol'), T0=(1,'K')), rank = 5, shortDesc = """Cl + H2O <=> HCl + OH""", - longDesc = + longDesc = """ Evaluated kinetic data for high temperature reactions. Volume 4 Homogeneous gas phase reactions of halogen- and cyanide- containing species Baulch, D.L.; Duxbury, J.; Grant, S.J.; Montague, D.C., J. Phys. Chem. Ref. Data, 10, 1981. @@ -2553,7 +2553,7 @@ kinetics = Arrhenius(A=(1.1e-11,'cm^3/(molecule*s)'), n=0, Ea=(8148.18,'J/mol'), T0=(1,'K')), rank = 1, shortDesc = """Cl + H2O2 <=> HCl + HO2""", - longDesc = + longDesc = """ Evaluated kinetic and photochemical data for atmospheric chemistry: Volume III - gas phase reactions of inorganic halogens Atkinson, R.;Baulch, D.L.;Cox, R.A.;Crowley, J.N.;Hampson, R.F.;Hynes, R.G.;Jenkin, M.E.;Rossi, M.J.;Troe, J., Atmos. Chem. Phys., 7, 981-1191, 2007 @@ -2568,7 +2568,7 @@ kinetics = Arrhenius(A=(4.59e-16,'cm^3/(molecule*s)'), n=1.588, Ea=(13984.9,'J/mol'), T0=(1,'K')), rank = 1, shortDesc = """Cl + H2 <=> HCl + H""", - longDesc = + longDesc = """ Thermal rate constants for the Cl+H2 and Cl+D2 reactions between 296 and 3000 K Kumaran, S.S.; Lim, K.P.; Michael, J.V., J. Chem. Phys., 101, 9487 - 9498, 1994 @@ -2583,7 +2583,7 @@ kinetics = Arrhenius(A=(1.24e-11,'cm^3/(molecule*s)'), n=0, Ea=(2500.16,'J/mol'), T0=(1,'K')), rank = 1, shortDesc = """Cl + C4H9OCHO <=> HCl + C4H8OCHO-1""", - longDesc = + longDesc = """ Free-radical substitution in aliphatic compounds. Part XIV. The halogenation of esters of butan-1-ol Singh, H.; Tedder, J.M., J. Chem. Soc. B, 1966 @@ -2598,7 +2598,7 @@ kinetics = Arrhenius(A=(3.32e-10,'cm^3/(molecule*s)'), n=0, Ea=(1249.67,'J/mol'), T0=(1,'K')), rank = 1, shortDesc = """Cl + C4H9OCHO <=> HCl + C4H8OCHO-2""", - longDesc = + longDesc = """ Free-radical substitution in aliphatic compounds. Part XIV. The halogenation of esters of butan-1-ol Singh, H.; Tedder, J.M., J. Chem. Soc. B, 1966 @@ -2613,7 +2613,7 @@ kinetics = Arrhenius(A=(1.05e-11,'cm^3/(molecule*s)'), n=0, Ea=(1249.67,'J/mol'), T0=(1,'K')), rank = 5, shortDesc = """Cl + C4H9OCHO <=> HCl + C4H8OCHO-3""", - longDesc = + longDesc = """ Free-radical substitution in aliphatic compounds. Part XIV. The halogenation of esters of butan-1-ol Singh, H.; Tedder, J.M., J. Chem. Soc. B, 1966 @@ -2628,7 +2628,7 @@ kinetics = Arrhenius(A=(2.79e-10,'cm^3/(molecule*s)'), n=0, Ea=(3849.6,'J/mol'), T0=(1,'K')), rank = 1, shortDesc = """Cl + neoC5H12 <=> HCl + neoC5H11""", - longDesc = + longDesc = """ Competitive chlorination reactions in the gas phase: hydrogen and C1-C5 saturated hydrocarbons Knox, J.H.; Nelson, R.L., Trans. Faraday Soc., 55, 1959 @@ -2643,7 +2643,7 @@ kinetics = Arrhenius(A=(1.40759e-16,'cm^3/(molecule*s)'), n=2, Ea=(4400.02,'J/mol'), T0=(1,'K')), rank = 1, shortDesc = """Cl + aC3H4 <=> HCl + C3H3""", - longDesc = + longDesc = """ Infrared frequency-modulation probing of Cl + C3H4 (allene, propyne) reactions: kinetics of HCl production from 292 to 850 K Farrell, J.T.; Taatjes, C.A., J. Phys. Chem. A, 102, 1998, 4846-4856 @@ -2658,7 +2658,7 @@ kinetics = Arrhenius(A=(4.87e-10,'cm^3/(molecule*s)'), n=0, Ea=(2419.51,'J/mol'), T0=(1,'K')), rank = 1, shortDesc = """Cl + cC5H10 <=> HCl + cC5H9""", - longDesc = + longDesc = """ The study of chlorine atom reactions in the gas phase Pritchard, H.O.; Pyke, J.B.; Trotman-Dickenson, A.F., JACS, 77, 1955 @@ -2673,7 +2673,7 @@ kinetics = Arrhenius(A=(4.25e-10,'cm^3/(molecule*s)'), n=0, Ea=(3449.67,'J/mol'), T0=(1,'K')), rank = 1, shortDesc = """Cl + cC4H8 <=> HCl + cC4H7""", - longDesc = + longDesc = """ Competitive chlorination reactions in the gas phase: hydrogen and C1-C5 saturated hydrocarbons Knox, J.H.; Nelson, R.L., Trans. Faraday Soc., 55, 1959 @@ -2688,7 +2688,7 @@ kinetics = Arrhenius(A=(2.27e-10,'cm^3/(molecule*s)'), n=0, Ea=(300.152,'J/mol'), T0=(1,'K')), rank = 5, shortDesc = """Cl + Dioxane14 <=> HCl + Dioxanyl14""", - longDesc = + longDesc = """ Experimental and Theoretical Investigation of the Kinetics of the Reaction of Atomic Chlorine with 1,4-Dioxane Giri, B.R.; Roscoe, J.M.; Gonzalez-Garcia, N.; Olzmann, M.; Lo, J.MH.; Marriott, R.A., JPCA, 115, 2011, 5105-5111 @@ -2703,10 +2703,10 @@ kinetics = Arrhenius(A=(1.32e-11,'cm^3/(molecule*s)'), n=0, Ea=(2930.02,'J/mol'), T0=(1,'K')), rank = 1, shortDesc = """Cl + C4H9OC(CH3)O <=> HCl + C4H8OC(CH3)O-1""", - longDesc = + longDesc = """ -Free-radical substitution in aliphatic compounds. Part XIV. The halogenation of esters of butan-1-ol -Singh, H.; Tedder, J.M., J. Chem. Soc. B, 1966 +Free-radical substitution in aliphatic compounds. Part XIV. The halogenation of esters of butan-1-ol +Singh, H.; Tedder, J.M., J. Chem. Soc. B, 1966 313-433 K, experimental measurement """, ) @@ -2718,10 +2718,10 @@ kinetics = Arrhenius(A=(3.32e-11,'cm^3/(molecule*s)'), n=0, Ea=(1249.67,'J/mol'), T0=(1,'K')), rank = 1, shortDesc = """Cl + C4H9OC(CH3)O <=> HCl + C4H8OC(CH3)O-2""", - longDesc = + longDesc = """ -Free-radical substitution in aliphatic compounds. Part XIV. The halogenation of esters of butan-1-ol -Singh, H.; Tedder, J.M., J. Chem. Soc. B, 1966 +Free-radical substitution in aliphatic compounds. Part XIV. The halogenation of esters of butan-1-ol +Singh, H.; Tedder, J.M., J. Chem. Soc. B, 1966 313-433 K, experimental measurement """, ) @@ -2733,10 +2733,10 @@ kinetics = Arrhenius(A=(2.62e-11,'cm^3/(molecule*s)'), n=0, Ea=(2089.43,'J/mol'), T0=(1,'K')), rank = 1, shortDesc = """Cl + C4H9OC(CH3)O <=> HCl + C4H8OC(CH3)O-3""", - longDesc = + longDesc = """ -Free-radical substitution in aliphatic compounds. Part XIV. The halogenation of esters of butan-1-ol -Singh, H.; Tedder, J.M., J. Chem. Soc. B, 1966 +Free-radical substitution in aliphatic compounds. Part XIV. The halogenation of esters of butan-1-ol +Singh, H.; Tedder, J.M., J. Chem. Soc. B, 1966 313-433 K, experimental measurement """, ) @@ -2748,10 +2748,10 @@ kinetics = Arrhenius(A=(1.66e-12,'cm^3/(molecule*s)'), n=0, Ea=(3759.8,'J/mol'), T0=(1,'K')), rank = 1, shortDesc = """Cl + C4H9OC(CH3)O <=> HCl + C4H8OC(CH3)O-4""", - longDesc = + longDesc = """ -Free-radical substitution in aliphatic compounds. Part XIV. The halogenation of esters of butan-1-ol -Singh, H.; Tedder, J.M., J. Chem. Soc. B, 1966 +Free-radical substitution in aliphatic compounds. Part XIV. The halogenation of esters of butan-1-ol +Singh, H.; Tedder, J.M., J. Chem. Soc. B, 1966 313-433 K, experimental measurement """, ) @@ -2763,7 +2763,7 @@ kinetics = Arrhenius(A=(1.76e-10,'cm^3/(molecule*s)'), n=0, Ea=(0,'J/mol'), T0=(1,'K')), rank = 1, shortDesc = """Cl + CH3OCH3 <=> HCl + CH3OCH2""", - longDesc = + longDesc = """ Rate constants for the reaction of atomic chlorine with methanol and dimethyl ether from 200 to 500 K Michael, J.V.; Nava, D.F.; Payne, W.A.; Stief, L.J., J. Chem. Phys., 70, 1979 @@ -2778,7 +2778,7 @@ kinetics = Arrhenius(A=(4.9e-11,'cm^3/(molecule*s)'), n=0, Ea=(748.302,'J/mol'), T0=(1,'K')), rank = 1, shortDesc = """Cl + C3H6 <=> HCl + aC3H5""", - longDesc = + longDesc = """ Infrared absorption probing of the Cl + C3H6 reaction: rate coefficients for HCl production between 290 and 800 K Pilgrim, J.S.; Taatjes, C.A., JPCA, 101, 5776-5782, 1997 @@ -2793,7 +2793,7 @@ kinetics = Arrhenius(A=(2.41e-10,'cm^3/(molecule*s)'), n=0, Ea=(0,'J/mol'), T0=(1,'K')), rank = 1, shortDesc = """Cl + cC6H12 <=> HCl + cC6H11""", - longDesc = + longDesc = """ Kinetic and mechanistic studies of the reactions of cyclopentylperoxy and cyclohexylperoxy radicals with HO2 Rowley, D.M.; Lesclaux, R.; Lightfoot, P.D.; Noziere, B.; Wallingotn, T.J.; Hurley, M.D., JPC, 96, 1992, 4889-4894 @@ -2808,7 +2808,7 @@ kinetics = Arrhenius(A=(1.59e-12,'cm^3/(molecule*s)'), n=1.073, Ea=(6406.3,'J/mol'), T0=(1,'K')), rank = 5, shortDesc = """Cl + C6H5CH3 <=> HCl + C6H5CH2""", - longDesc = + longDesc = """ DFT study on the abstraction and addition of Cl atom with toluene Huang, M.Q.; Wang, Z.Y.; Hao, L.Q.; Zhang, W.J., Comput. Theor. Chem., 996, 44-50, 2012 @@ -2823,7 +2823,7 @@ kinetics = Arrhenius(A=(6.88e-45,'cm^3/(molecule*s)'), n=10.876, Ea=(-22746.7,'J/mol'), T0=(1,'K')), rank = 5, shortDesc = """Cl + C6H5CH3 <=> HCl + o-C6H4CH3""", - longDesc = + longDesc = """ DFT study on the abstraction and addition of Cl atom with toluene Huang, M.Q.; Wang, Z.Y.; Hao, L.Q.; Zhang, W.J., Comput. Theor. Chem., 996, 44-50, 2012 @@ -2838,7 +2838,7 @@ kinetics = Arrhenius(A=(4.98e-43,'cm^3/(molecule*s)'), n=10.407, Ea=(-20733.8,'J/mol'), T0=(1,'K')), rank = 5, shortDesc = """Cl + C6H5CH3 <=> HCl + m-C6H4CH3""", - longDesc = + longDesc = """ DFT study on the abstraction and addition of Cl atom with toluene Huang, M.Q.; Wang, Z.Y.; Hao, L.Q.; Zhang, W.J., Comput. Theor. Chem., 996, 44-50, 2012 @@ -2853,10 +2853,10 @@ kinetics = Arrhenius(A=(1.75e-27,'cm^3/(molecule*s)'), n=5.626, Ea=(-1163.19,'J/mol'), T0=(1,'K')), rank = 5, shortDesc = """Cl + C6H5CH3 <=> HCl + p-C6H4CH3""", - longDesc = + longDesc = """ -DFT study on the abstraction and addition of Cl atom with toluene -Huang, M.Q.; Wang, Z.Y.; Hao, L.Q.; Zhang, W.J., Comput. Theor. Chem., 996, 44-50, 2012 +DFT study on the abstraction and addition of Cl atom with toluene +Huang, M.Q.; Wang, Z.Y.; Hao, L.Q.; Zhang, W.J., Comput. Theor. Chem., 996, 44-50, 2012 Theoretical predictions from 298-1000 K """, ) @@ -2868,7 +2868,7 @@ kinetics = Arrhenius(A=(1.94e-10,'cm^3/(molecule*s)'), n=0, Ea=(3429.72,'J/mol'), T0=(1,'K')), rank = 1, shortDesc = """Cl + iC4H10 <=> HCl + iC4H9""", - longDesc = + longDesc = """ Competitive chlorination reactions in the gas phase: hydrogen and C1-C5 saturated hydrocarbons Knox, J.H.; Nelson, R.L., Trans. Faraday Soc., 55, 1959 @@ -2883,10 +2883,10 @@ kinetics = Arrhenius(A=(2.82e-11,'cm^3/(molecule*s)'), n=0, Ea=(79.8189,'J/mol'), T0=(1,'K')), rank = 1, shortDesc = """Cl + iC4H10 <=> HCl + tC4H9""", - longDesc = + longDesc = """ -Competitive chlorination reactions in the gas phase: hydrogen and C1-C5 saturated hydrocarbons -Knox, J.H.; Nelson, R.L., Trans. Faraday Soc., 55, 1959 +Competitive chlorination reactions in the gas phase: hydrogen and C1-C5 saturated hydrocarbons +Knox, J.H.; Nelson, R.L., Trans. Faraday Soc., 55, 1959 193-593 K, experimental measurement """, ) @@ -2898,10 +2898,10 @@ kinetics = Arrhenius(A=(8.97e-11,'cm^3/(molecule*s)'), n=0, Ea=(17289.9,'J/mol'), T0=(1,'K')), rank = 1, shortDesc = """Cl + cC3H6 <=> HCl + cC3H5""", - longDesc = + longDesc = """ -Competitive chlorination reactions in the gas phase: hydrogen and C1-C5 saturated hydrocarbons -Knox, J.H.; Nelson, R.L., Trans. Faraday Soc., 55, 1959 +Competitive chlorination reactions in the gas phase: hydrogen and C1-C5 saturated hydrocarbons +Knox, J.H.; Nelson, R.L., Trans. Faraday Soc., 55, 1959 193-593 K, experimental measurement """, ) @@ -2913,7 +2913,7 @@ kinetics = Arrhenius(A=(1.41e-17,'cm^3/(molecule*s)'), n=2, Ea=(4159.73,'J/mol'), T0=(1,'K')), rank = 1, shortDesc = """Cl + pC3H4 <=> HCl + C3H3""", - longDesc = + longDesc = """ Infrared frequency-modulation probing of Cl + C3H4 (allene, propyne) reactions: kinetics of HCl production from 292 to 850 K Farrell, J.T.; Taatjes, C.A., J. Phys. Chem. A, 102, 1998, 4846-4856 @@ -2928,7 +2928,7 @@ kinetics = Arrhenius(A=(6.19e-11,'cm^3/(molecule*s)'), n=0, Ea=(28269.2,'J/mol'), T0=(1,'K')), rank = 1, shortDesc = """Cl + Ethene <=> HCl + C2H3""", - longDesc = + longDesc = """ Infrared absorption probing of the Cl + Ethene reaction: direct measurement of Arrhenius parameters for hydrogen abstraction Pilgrim, J.S.; Taatjes, C.A., J. Phys. Chem. A, 101, 1997, 4172-4177 @@ -2943,7 +2943,7 @@ kinetics = Arrhenius(A=(6.1e-11,'cm^3/(molecule*s)'), n=0, Ea=(31600,'J/mol'), T0=(1,'K')), rank = 1, shortDesc = """Cl + C6H6 <=> HCl + C6H5""", - longDesc = + longDesc = """ Studies of the kinetics and thermochemistry of the forward and reverse reaction Cl+C6H6=HCl+C6H5 Alecu, I.M.; Gao, Y.D.; Hsieh, P.C.; Sand, J.P.; Ors, A.; McLeod, A.; Marshall, P., JPCA, 111, 3970-3976, 2007 @@ -2958,10 +2958,10 @@ kinetics = Arrhenius(A=(1.06e-12,'cm^3/(molecule*s)'), n=1.073, Ea=(6406.3,'J/mol'), T0=(1,'K')), rank = 5, shortDesc = """Cl + C6H5CH2CH3 <=> HCl + C6H5CHCH3""", - longDesc = + longDesc = """ -DFT study on the abstraction and addition of Cl atom with toluene -Huang, M.Q.; Wang, Z.Y.; Hao, L.Q.; Zhang, W.J., Comput. Theor. Chem., 996, 44-50, 2012 +DFT study on the abstraction and addition of Cl atom with toluene +Huang, M.Q.; Wang, Z.Y.; Hao, L.Q.; Zhang, W.J., Comput. Theor. Chem., 996, 44-50, 2012 Theoretical predictions from 298-1000 K, agrees well with 298 K experiments A-factor multiplied by 2/3 to account for different degeneracy of ethylbenzene vs. toluene """, @@ -2974,10 +2974,10 @@ kinetics = Arrhenius(A=(5.3e-13,'cm^3/(molecule*s)'), n=1.073, Ea=(6406.3,'J/mol'), T0=(1,'K')), rank = 5, shortDesc = """Cl + C6H5CH(CH3)CH3 <=> HCl + C6H5C(CH3)CH3""", - longDesc = + longDesc = """ -DFT study on the abstraction and addition of Cl atom with toluene -Huang, M.Q.; Wang, Z.Y.; Hao, L.Q.; Zhang, W.J., Comput. Theor. Chem., 996, 44-50, 2012 +DFT study on the abstraction and addition of Cl atom with toluene +Huang, M.Q.; Wang, Z.Y.; Hao, L.Q.; Zhang, W.J., Comput. Theor. Chem., 996, 44-50, 2012 Theoretical predictions from 298-1000 K, agrees well with 298 K experiments A-factor multiplied by 1/3 to account for different degeneracy of isopropylbenzene vs. toluene """, @@ -2990,7 +2990,7 @@ kinetics = Arrhenius(A=(0.00551,'cm^3/(mol*s)'), n=4.401, Ea=(4.745,'kcal/mol'), T0=(1,'K')), rank = 5, shortDesc = """Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Buras_C6H5_C3H6_highP""", - longDesc = + longDesc = """ Taken from entry: C6H5 + C3H6 <=> C6H6 + CH3CHCH """, @@ -3003,7 +3003,7 @@ kinetics = Arrhenius(A=(0.06725,'cm^3/(mol*s)'), n=4.149, Ea=(3.361,'kcal/mol'), T0=(1,'K')), rank = 5, shortDesc = """Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Buras_C6H5_C3H6_highP""", - longDesc = + longDesc = """ Taken from entry: C6H5 + C3H6 <=> C6H6 + CH3CCH2 """, @@ -3016,7 +3016,7 @@ kinetics = Arrhenius(A=(0.2601,'cm^3/(mol*s)'), n=4.002, Ea=(1.735,'kcal/mol'), T0=(1,'K')), rank = 5, shortDesc = """Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Buras_C6H5_C3H6_highP""", - longDesc = + longDesc = """ Taken from entry: C6H5 + C3H6 <=> C6H6 + CH2CHCH2 """, @@ -3029,7 +3029,7 @@ kinetics = Arrhenius(A=(0.0003437,'cm^3/(mol*s)'), n=4.732, Ea=(6.579,'kcal/mol'), T0=(1,'K')), rank = 5, shortDesc = """Training reaction from kinetics library: 2015_Buras_C2H3_C4H6_highP""", - longDesc = + longDesc = """ Taken from entry: C2H3 + C4H6 <=> C2H4 + nC4H5 """, @@ -3042,7 +3042,7 @@ kinetics = Arrhenius(A=(0.000621,'cm^3/(mol*s)'), n=4.814, Ea=(4.902,'kcal/mol'), T0=(1,'K')), rank = 5, shortDesc = """Training reaction from kinetics library: 2015_Buras_C2H3_C4H6_highP""", - longDesc = + longDesc = """ Taken from entry: C2H3 + C4H6 <=> C2H4 + iC4H5 """, @@ -3055,7 +3055,7 @@ kinetics = Arrhenius(A=(8710,'cm^3/(mol*s)'), n=3.12, Ea=(8.1,'kJ/mol'), T0=(1,'K')), rank = 5, shortDesc = """Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2005_Ismail_C6H5_C4H6_highP""", - longDesc = + longDesc = """ Taken from entry: phenyl + 1_3_butadiene <=> benzene + 1_3_butadien_2_yl """, @@ -3068,7 +3068,7 @@ kinetics = Arrhenius(A=(31600,'cm^3/(mol*s)'), n=3.11, Ea=(16.7,'kJ/mol'), T0=(1,'K')), rank = 5, shortDesc = """Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2005_Ismail_C6H5_C4H6_highP""", - longDesc = + longDesc = """ Taken from entry: phenyl + 1_3_butadiene <=> benzene + 1_3_butadien_1_yl """, @@ -3081,7 +3081,7 @@ kinetics = Arrhenius(A=(5151,'cm^3/(mol*s)'), n=2.896, Ea=(15.308,'kcal/mol'), T0=(1,'K')), rank = 5, shortDesc = """Training reaction from kinetics library: kislovB""", - longDesc = + longDesc = """ Taken from entry: benzene_1 + methyl_7 <=> phenyl_16 + CH4_26 """, @@ -3102,7 +3102,7 @@ ), referenceType = "theory", rank = 4, - longDesc = + longDesc = """ G4//B3LYP/6-31G(2df,p) """, @@ -3123,7 +3123,7 @@ ), referenceType = "theory", rank = 4, - longDesc = + longDesc = """ G4//B3LYP/6-31G(2df,p) """, @@ -3136,7 +3136,7 @@ kinetics = Arrhenius(A=(5.54e+07,'cm^3/(mol*s)'), n=1.901, Ea=(15.418,'kcal/mol'), T0=(1,'K')), rank = 5, shortDesc = """Training reaction from kinetics library: kislovB""", - longDesc = + longDesc = """ Taken from entry: C9H8_20 + H_15 <=> C9H7_18 + H2_23 """, @@ -3149,7 +3149,7 @@ kinetics = Arrhenius(A=(6.725e+07,'cm^3/(mol*s)'), n=1.892, Ea=(16.619,'kcal/mol'), T0=(1,'K')), rank = 5, shortDesc = """Training reaction from kinetics library: kislovB""", - longDesc = + longDesc = """ Taken from entry: C9H8_21 + H_15 <=> C9H7_22 + H2_23 """, @@ -3378,7 +3378,7 @@ kinetics = Arrhenius(A=(1.15e+08,'cm^3/(mol*s)'), n=1.9, Ea=(7530,'cal/mol'), T0=(1,'K')), rank = 5, shortDesc = """Training reaction from kinetics library: GRI-Mech3.0""", - longDesc = + longDesc = """ The respective reaction in the more recent Klippenstein_Glarborg2016 library is in a duplicate form and cannot be added as training unless refitting the data @@ -3712,7 +3712,7 @@ ), referenceType = "theory", rank = 4, - longDesc = + longDesc = """ Accurate geometries are obtained using coupled cluster theory with single, double, and perturbative triple excitations [CCSD(T)] combined with Dunnings correlation consistent quadruple- basis set cc pVQZ. The energies for these stationary points are then refined by a systematic series of computations, within the focal point scheme, using the cc-pVXZ (X = D, T, Q, 5, 6) basis sets and correlation treatments as extensive as coupled cluster with full single, double, and triple excitation and perturbative quadruple excitations [CCSDT(Q)]. TST rates calculated in CanTherm """, @@ -3733,7 +3733,7 @@ ), referenceType = "theory", rank = 4, - longDesc = + longDesc = """ Accurate geometries are obtained using coupled cluster theory with single, double, and perturbative triple excitations [CCSD(T)] combined with Dunnings correlation consistent quadruple- basis set cc pVQZ. The energies for these stationary points are then refined by a systematic series of computations, within the focal point scheme, using the cc-pVXZ (X = D, T, Q, 5, 6) basis sets and correlation treatments as extensive as coupled cluster with full single, double, and triple excitation and perturbative quadruple excitations [CCSDT(Q)]. TST rates calculated in CanTherm """, @@ -3754,7 +3754,7 @@ ), referenceType = "theory", rank = 4, - longDesc = + longDesc = """ Accurate geometries are obtained using coupled cluster theory with single, double, and perturbative triple excitations [CCSD(T)] combined with Dunnings correlation consistent quadruple- basis set cc pVQZ. The energies for these stationary points are then refined by a systematic series of computations, within the focal point scheme, using the cc-pVXZ (X = D, T, Q, 5, 6) basis sets and correlation treatments as extensive as coupled cluster with full single, double, and triple excitation and perturbative quadruple excitations [CCSDT(Q)]. TST rates calculated in CanTherm """, @@ -3775,7 +3775,7 @@ ), referenceType = "theory", rank = 4, - longDesc = + longDesc = """ Accurate geometries are obtained using coupled cluster theory with single, double, and perturbative triple excitations [CCSD(T)] combined with Dunnings correlation consistent quadruple- basis set cc pVQZ. The energies for these stationary points are then refined by a systematic series of computations, within the focal point scheme, using the cc-pVXZ (X = D, T, Q, 5, 6) basis sets and correlation treatments as extensive as coupled cluster with full single, double, and triple excitation and perturbative quadruple excitations [CCSDT(Q)]. TST rates calculated in CanTherm """, @@ -3787,7 +3787,7 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(9.24,'cm^3/(mol*s)'), n=3.335, Ea=(7.75,'kcal/mol'), T0=(1,'K')), rank = 5, - longDesc = + longDesc = """ TST calculation based on the CBS-QB3 level of theory with 1D hinder rotoer consideration Jim Chu's calculation @@ -3800,7 +3800,7 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(2.092e+06,'cm^3/(mol*s)'), n=2.211, Ea=(7.181,'kcal/mol'), T0=(1,'K')), rank = 5, - longDesc = + longDesc = """ TST calculation based on the CBS-QB3 level of theory with 1D hinder rotoer consideration Jim Chu's calculation @@ -3813,7 +3813,7 @@ degeneracy = 2.0, kinetics = Arrhenius(A=(14.26,'cm^3/(mol*s)'), n=3.317, Ea=(6.61,'kcal/mol'), T0=(1,'K')), rank = 5, - longDesc = + longDesc = """ TST calculation based on the CBS-QB3 level of theory with 1D hinder rotoer consideration Jim Chu's calculation @@ -3826,7 +3826,7 @@ degeneracy = 2.0, kinetics = Arrhenius(A=(1.867e+06,'cm^3/(mol*s)'), n=2.242, Ea=(5.318,'kcal/mol'), T0=(1,'K')), rank = 5, - longDesc = + longDesc = """ TST calculation based on the CBS-QB3 level of theory with 1D hinder rotoer consideration Jim Chu's calculation @@ -3839,7 +3839,7 @@ degeneracy = 2.0, kinetics = Arrhenius(A=(29.41,'cm^3/(mol*s)'), n=3.184, Ea=(5.529,'kcal/mol'), T0=(1,'K')), rank = 5, - longDesc = + longDesc = """ TST calculation based on the CBS-QB3 level of theory with 1D hinder rotoer consideration Jim Chu's calculation @@ -3852,7 +3852,7 @@ degeneracy = 2.0, kinetics = Arrhenius(A=(8.501e+06,'cm^3/(mol*s)'), n=2.027, Ea=(4.069,'kcal/mol'), T0=(1,'K')), rank = 5, - longDesc = + longDesc = """ TST calculation based on the CBS-QB3 level of theory with 1D hinder rotoer consideration Jim Chu's calculation @@ -3874,7 +3874,7 @@ ), referenceType = "theory", rank = 4, - longDesc = + longDesc = """ UCCSD(T)-F12b/cc-pVQZ-F12//M06-2X/6-311++G(d,p) """, @@ -3895,7 +3895,7 @@ ), referenceType = "theory", rank = 4, - longDesc = + longDesc = """ UCCSD(T)-F12b/cc-pVQZ-F12//M06-2X/6-311++G(d,p) """, @@ -3916,7 +3916,7 @@ ), referenceType = "theory", rank = 4, - longDesc = + longDesc = """ G4//B3LYP/6-31G(2df,p) """, @@ -3937,7 +3937,7 @@ ), referenceType = "theory", rank = 4, - longDesc = + longDesc = """ G4//B3LYP/6-31G(2df,p) """, @@ -3958,7 +3958,7 @@ ), referenceType = "theory", rank = 4, - longDesc = + longDesc = """ G4//B3LYP/6-31G(2df,p) """, @@ -3979,7 +3979,7 @@ ), referenceType = "theory", rank = 4, - longDesc = + longDesc = """ G4//B3LYP/6-31G(2df,p) """, @@ -4000,7 +4000,7 @@ ), referenceType = "theory", rank = 4, - longDesc = + longDesc = """ G4//B3LYP/6-31G(2df,p) """, @@ -4021,7 +4021,7 @@ ), referenceType = "theory", rank = 4, - longDesc = + longDesc = """ G4//B3LYP/6-31G(2df,p) """, @@ -4042,7 +4042,7 @@ ), referenceType = "theory", rank = 4, - longDesc = + longDesc = """ G4//B3LYP/6-31G(2df,p) """, @@ -4063,7 +4063,7 @@ ), referenceType = "theory", rank = 4, - longDesc = + longDesc = """ G4//B3LYP/6-31G(2df,p) """, @@ -4084,7 +4084,7 @@ ), referenceType = "theory", rank = 4, - longDesc = + longDesc = """ G4//B3LYP/6-31G(2df,p) """, @@ -4105,7 +4105,7 @@ ), referenceType = "theory", rank = 4, - longDesc = + longDesc = """ G4//B3LYP/6-31G(2df,p) """, @@ -4126,7 +4126,7 @@ ), referenceType = "theory", rank = 4, - longDesc = + longDesc = """ G4//B3LYP/6-31G(2df,p) """, @@ -4147,7 +4147,7 @@ ), referenceType = "theory", rank = 4, - longDesc = + longDesc = """ G4//B3LYP/6-31G(2df,p) """, @@ -4168,7 +4168,7 @@ ), referenceType = "theory", rank = 4, - longDesc = + longDesc = """ G4//B3LYP/6-31G(2df,p) """, @@ -4189,7 +4189,7 @@ ), referenceType = "theory", rank = 4, - longDesc = + longDesc = """ G4//B3LYP/6-31G(2df,p) """, @@ -4210,7 +4210,7 @@ ), referenceType = "theory", rank = 4, - longDesc = + longDesc = """ G4//B3LYP/6-31G(2df,p) """, @@ -4231,7 +4231,7 @@ ), referenceType = "theory", rank = 4, - longDesc = + longDesc = """ G4//B3LYP/6-31G(2df,p) """, @@ -4252,7 +4252,7 @@ ), referenceType = "theory", rank = 4, - longDesc = + longDesc = """ G4//B3LYP/6-31G(2df,p) """, @@ -4273,7 +4273,7 @@ ), referenceType = "theory", rank = 4, - longDesc = + longDesc = """ G4//B3LYP/6-31G(2df,p) """, @@ -4294,7 +4294,7 @@ ), referenceType = "theory", rank = 5, - longDesc = + longDesc = """ G3(MP2,CC)//B3LYP """, @@ -4315,7 +4315,7 @@ ), referenceType = "theory", rank = 9, - longDesc = + longDesc = """ B3LYP structural and vibrational information with BH&HLYP corrected barrier """, @@ -4336,7 +4336,7 @@ ), referenceType = "theory", rank = 1, - longDesc = + longDesc = """ CBS-QB3 + Exp. """, @@ -4357,7 +4357,7 @@ ), referenceType = "theory", rank = 5, - longDesc = + longDesc = """ CCSD(T)/CBS//BH&HLYP/cc-pVDZ, and canonical variational transition state theory (CVT) with corrections for small curvaturetunneling (SCT) and hindered internal rotation (HIR) """, @@ -4378,7 +4378,7 @@ ), referenceType = "theory", rank = 5, - longDesc = + longDesc = """ CCSD(T)/CBS//BH&HLYP/cc-pVDZ, and canonical variational transition state theory (CVT) with corrections for small curvaturetunneling (SCT) and hindered internal rotation (HIR) """, @@ -4399,7 +4399,7 @@ ), referenceType = "theory", rank = 5, - longDesc = + longDesc = """ G3(MP2,CC)//B3LYP """, @@ -4420,7 +4420,7 @@ ), referenceType = "theory", rank = 5, - longDesc = + longDesc = """ G3(MP2,CC)//B3LYP """, @@ -4441,7 +4441,7 @@ ), referenceType = "theory", rank = 5, - longDesc = + longDesc = """ G3(MP2,CC)//B3LYP """, @@ -4462,7 +4462,7 @@ ), referenceType = "theory", rank = 5, - longDesc = + longDesc = """ G3(MP2,CC)//B3LYP """, @@ -4483,7 +4483,7 @@ ), referenceType = "theory", rank = 5, - longDesc = + longDesc = """ G3(MP2,CC)//B3LYP """, @@ -4496,7 +4496,7 @@ kinetics = Arrhenius(A=(3.4e+08,'cm^3/(mol*s)'), n=1.5, Ea=(96.0228,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 11, shortDesc = """Dean, A. M. [118]""", - longDesc = + longDesc = """ [118] Dean, A.M. Development and application of Detailed Kinetic Mechanisms for Free Radical Systems. @@ -4511,7 +4511,7 @@ kinetics = Arrhenius(A=(2.4e+06,'cm^3/(mol*s)'), n=2, Ea=(84.2448,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 11, shortDesc = """Dean, A. M. [118]""", - longDesc = + longDesc = """ [118] Dean, A.M. Development and application of Detailed Kinetic Mechanisms for Free Radical Systems. @@ -4526,7 +4526,7 @@ kinetics = Arrhenius(A=(28000,'cm^3/(mol*s)'), n=2.69, Ea=(89.2123,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 11, shortDesc = """Dean, A. M. [118]""", - longDesc = + longDesc = """ [118] Dean, A.M. Development and application of Detailed Kinetic Mechanisms for Free Radical Systems. @@ -4541,7 +4541,7 @@ kinetics = Arrhenius(A=(1.62e+06,'cm^3/(mol*s)'), n=1.87, Ea=(94.3429,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 11, shortDesc = """Dean, A. M. [118]""", - longDesc = + longDesc = """ [118] Dean, A.M. Development and application of Detailed Kinetic Mechanisms for Free Radical Systems. @@ -4556,7 +4556,7 @@ kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(52.9694,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 11, shortDesc = """Estimate [W.H. Green]""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: X_H;O2b """, @@ -4569,11 +4569,11 @@ kinetics = Arrhenius(A=(3.558e+07,'cm^3/(mol*s)'), n=1.8, Ea=(39.2041,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 11, shortDesc = """Curran et al. [8] Rate expressions for H atom abstraction from fuels. Fixed by RWest (changed to per H)""", - longDesc = + longDesc = """ [8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. http://dx.doi.org/10.1016/S0010-2180(01)00373-X -Rate expressions for H atom abstraction from fuels. +Rate expressions for H atom abstraction from fuels. pg 257 A Comprehensive Modelling Study of iso-Octane Oxidation, Table 1. Radical:OH, Site: primary (a) Verified by Karma James @@ -4598,12 +4598,12 @@ kinetics = Arrhenius(A=(900000,'cm^3/(mol*s)'), n=2, Ea=(-4.74047,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 11, shortDesc = """Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H)""", - longDesc = + longDesc = """ [8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. http://dx.doi.org/10.1016/S0010-2180(01)00373-X -Rate expressions for H atom abstraction from fuels. +Rate expressions for H atom abstraction from fuels. pg 257 A Comprehensive Modelling Study of iso-Octane Oxidation, Table 1. Radical:OH, Site: secondary (b) Verified by Karma James @@ -4626,7 +4626,7 @@ kinetics = Arrhenius(A=(1.7e+06,'cm^3/(mol*s)'), n=1.9, Ea=(-6.07098,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 11, shortDesc = """Curran et al. [8] Rate expressions for H atom abstraction from fuels.""", - longDesc = + longDesc = """ [8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. http://dx.doi.org/10.1016/S0010-2180(01)00373-X @@ -4650,7 +4650,7 @@ kinetics = Arrhenius(A=(5700,'cm^3/(mol*s)'), n=3.05, Ea=(46.4424,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 11, shortDesc = """Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H)""", - longDesc = + longDesc = """ [8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. Rate expressions for H atom abstraction from fuels. @@ -4673,7 +4673,7 @@ kinetics = Arrhenius(A=(47800,'cm^3/(mol*s)'), n=2.71, Ea=(57.4045,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 11, shortDesc = """Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H)""", - longDesc = + longDesc = """ [8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. Rate expressions for H atom abstraction from fuels. @@ -4697,7 +4697,7 @@ kinetics = Arrhenius(A=(383000,'cm^3/(mol*s)'), n=2.41, Ea=(61.9232,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 11, shortDesc = """Curran et al. [8] Rate expressions for H atom abstraction from fuels.""", - longDesc = + longDesc = """ [8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. Rate expressions for H atom abstraction from fuels. @@ -4724,7 +4724,7 @@ kinetics = Arrhenius(A=(1.68e+13,'cm^3/(mol*s)'), n=0, Ea=(85.5,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 11, shortDesc = """Walker, R. W. Reactions of HO 2 radicals in combustion chemistry.""", - longDesc = + longDesc = """ Walker, R. W. Symposium (International) on Combustion. Vol. 22. No. 1. Elsevier, 1989. Reactions of HO 2 radicals in combustion chemistry. @@ -4750,7 +4750,7 @@ kinetics = Arrhenius(A=(5.6e+12,'cm^3/(mol*s)'), n=0, Ea=(73.9982,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 11, shortDesc = """Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H)""", - longDesc = + longDesc = """ [8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. Rate expressions for H atom abstraction from fuels. @@ -4773,7 +4773,7 @@ kinetics = Arrhenius(A=(2.8e+12,'cm^3/(mol*s)'), n=0, Ea=(66.9984,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 11, shortDesc = """Curran et al. [8] Rate expressions for H atom abstraction from fuels.""", - longDesc = + longDesc = """ [8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. Rate expressions for H atom abstraction from fuels. @@ -4793,7 +4793,7 @@ kinetics = Arrhenius(A=(3.162e+11,'cm^3/(mol*s)'), n=0, Ea=(29.288,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 11, shortDesc = """Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H)""", - longDesc = + longDesc = """ [8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. Rate expressions for H atom abstraction from fuels. @@ -4816,7 +4816,7 @@ kinetics = Arrhenius(A=(1.1e+11,'cm^3/(mol*s)'), n=0, Ea=(36.0818,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 11, shortDesc = """Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H)""", - longDesc = + longDesc = """ [8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. Rate expressions for H atom abstraction from fuels. @@ -4839,7 +4839,7 @@ kinetics = Arrhenius(A=(1.9e+10,'cm^3/(mol*s)'), n=0, Ea=(40.6005,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 11, shortDesc = """Curran et al. [8] Rate expressions for H atom abstraction from fuels.""", - longDesc = + longDesc = """ [8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. Rate expressions for H atom abstraction from fuels. @@ -4859,7 +4859,7 @@ kinetics = Arrhenius(A=(8.4e+13,'cm^3/(mol*s)'), n=0, Ea=(212.38,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 11, shortDesc = """Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H)""", - longDesc = + longDesc = """ [8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. Rate expressions for H atom abstraction from fuels. @@ -4882,7 +4882,7 @@ kinetics = Arrhenius(A=(2.8e+13,'cm^3/(mol*s)'), n=0, Ea=(201.711,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 11, shortDesc = """Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H)""", - longDesc = + longDesc = """ [8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. Rate expressions for H atom abstraction from fuels. @@ -4905,7 +4905,7 @@ kinetics = Arrhenius(A=(1.4e+13,'cm^3/(mol*s)'), n=0, Ea=(192.715,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 11, shortDesc = """Curran et al. [8] Rate expressions for H atom abstraction from fuels.""", - longDesc = + longDesc = """ [8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. Rate expressions for H atom abstraction from fuels. @@ -4925,7 +4925,7 @@ kinetics = Arrhenius(A=(2.9e+14,'cm^3/(mol*s)','*|/',5), n=0, Ea=(236.982,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(800,'K')), rank = 10, shortDesc = """Tsang et al. [89] literature review.""", - longDesc = + longDesc = """ [89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. H2 + O2 --> H + HO2 C.D.W divided original rate expression by 2, to get rate expression per H atom. @@ -4951,7 +4951,7 @@ kinetics = Arrhenius(A=(9460,'cm^3/(mol*s)'), n=2.56, Ea=(21.0455,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), rank = 6, shortDesc = """Knyazev et al. [119] Transition state theory.""", - longDesc = + longDesc = """ [119] Knyazev, V.D; Bencsura, A.; Stoliarov, S.I.; Slagle, I.R. J. Phys. Chem. 1996, 100, 11346. H2 + C2H3 --> H + C2H4 C.D.W divided original rate expression by 2 ( from A = 9.45E+03), to get rate expression per H atom. @@ -4967,9 +4967,9 @@ kinetics = Arrhenius(A=(1.08e+13,'cm^3/(mol*s)','*|/',3.16), n=0, Ea=(9.07928,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """Baulch et al. [94] literature review.""", - longDesc = + longDesc = """ -[94] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Frank, P.; Hayman, G,; Just, T.; Kerr, J.A.; Murrells, T.; Pilling, M.J.; +[94] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Frank, P.; Hayman, G,; Just, T.; Kerr, J.A.; Murrells, T.; Pilling, M.J.; Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1994, 23, 847. H2 + C2H --> H + C2H2 C.D.W divided original rate expression by 2, to get rate expression per H atom. @@ -4997,7 +4997,7 @@ kinetics = Arrhenius(A=(57200,'cm^3/(mol*s)'), n=2.43, Ea=(26.2755,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(5000,'K')), rank = 6, shortDesc = """Mebel et al. [122] Transition state theory.""", - longDesc = + longDesc = """ [122] Mebel, A.M.; Lin, M.C.; Yu, T.; Morokuma, K. J. Phys. Chem. A. 1997, 101, 3189. H2 + phenyl --> H + benzene C.D.W divided original rate expression by 2 ( from A = 5.71E+04), to get rate expression per H atom. @@ -5013,7 +5013,7 @@ kinetics = Arrhenius(A=(1.8e+06,'cm^3/(mol*s)','*|/',5), n=2, Ea=(204.765,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """Tsang et al. [89] literature review.""", - longDesc = + longDesc = """ [89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. H2 + HCO --> H + CH2O C.D.W divided original rate expression by 2, to get rate expression per H atom. @@ -5039,7 +5039,7 @@ kinetics = Arrhenius(A=(4.12e+06,'cm^3/(mol*s)','*|/',3), n=1.82, Ea=(217.289,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """Tsang et al. [89] literature review.""", - longDesc = + longDesc = """ [89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. H2 + CH3CO --> H + CH3CHO C.D.W divided original rate expression by 2, to get rate expression per H atom. @@ -5067,7 +5067,7 @@ kinetics = Arrhenius(A=(1.82e+09,'cm^3/(mol*s)'), n=1.21, Ea=(83.9729,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(2400,'K')), rank = 6, shortDesc = """Isaacson [123] Transition state theory.""", - longDesc = + longDesc = """ [123] Isaacson, A.D. J. Chem. Phys. 1997, 107, 3832. H2 + O2 --> H + H2O C.D.W divided original rate expression by 2, to get rate expression per H atom. @@ -5091,7 +5091,7 @@ kinetics = Arrhenius(A=(0.1264,'cm^3/(mol*s)'), n=4, Ea=(69.8885,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """Jodkowski et al. [100] ab initio calculations.""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: H2;O_rad/NonDeC """, @@ -5104,9 +5104,9 @@ kinetics = Arrhenius(A=(7.94e+13,'cm^3/(mol*s)','*|/',10), n=0, Ea=(237.777,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(2000,'K')), rank = 10, shortDesc = """Baulch et al. [95] literature review.""", - longDesc = + longDesc = """ -[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.; +[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.; Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1992, 21, 411. CH4 + O2 --> CH3 + HO2 C.D.W divided original rate expression by 4, to get rate expression per H atom. @@ -5133,7 +5133,7 @@ kinetics = Arrhenius(A=(0.0864,'cm^3/(mol*s)','*|/',2), n=4.14, Ea=(52.551,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """Tsang et al. [89] literature review.""", - longDesc = + longDesc = """ [89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. CH4 + C2H5 --> CH3 + C2H6 C.D.W divided original rate expression by 4, to get rate expression per H atom. @@ -5159,7 +5159,7 @@ kinetics = Arrhenius(A=(0.000724,'cm^3/(mol*s)','*|/',2), n=4.4, Ea=(45.1454,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """Tsang et al. [91] literature review.""", - longDesc = + longDesc = """ [91] Tsang, W. J. Phys. Chem. Ref. Data 1988, 17, 887. CH4 + iso-C3H7 --> CH3 + C3H8 C.D.W divided original rate expression by 4, to get rate expression per H atom. @@ -5186,7 +5186,7 @@ kinetics = Arrhenius(A=(1.812e+12,'cm^3/(mol*s)','*|/',10), n=0, Ea=(2.092,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """Tsang et al. [89] literature review.""", - longDesc = + longDesc = """ [89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. CH4 + C2H --> CH3 + C2H2 C.D.W divided original rate expression by 4, to get rate expression per H atom. @@ -5215,7 +5215,7 @@ kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(35.9824,'kJ/mol'), T0=(1,'K'), Tmin=(560,'K'), Tmax=(1410,'K')), rank = 5, shortDesc = """Heckmann et al. [124]""", - longDesc = + longDesc = """ [124] Heckmann, E.; Hippler, H. Troe, J. Sypm. Int. Combust. Proc. 1996, 26, 543. Absolute value measured directly (excitation technique: thermal, analytical technique: vis-UV absorption) CH4 + phenyl --> benzene @@ -5233,7 +5233,7 @@ kinetics = Arrhenius(A=(7280,'cm^3/(mol*s)','*|/',5), n=2.85, Ea=(143.302,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """Tsang et al. [89] literature review.""", - longDesc = + longDesc = """ [89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. CH4 + HCO --> CH3 + CH2O C.D.W divided original rate expression by 4, to get rate expression per H atom. @@ -5259,7 +5259,7 @@ kinetics = Arrhenius(A=(2172,'cm^3/(mol*s)','*|/',5), n=2.88, Ea=(155.826,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """Tsang et al. [89] literature review.""", - longDesc = + longDesc = """ [89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. CH4 + CH3CO --> CH3 + CH3CHO C.D.W divided original rate expression by 4, to get rate expression per H atom. @@ -5285,7 +5285,7 @@ kinetics = Arrhenius(A=(1.54,'cm^3/(mol*s)'), n=3.95, Ea=(22.5099,'kJ/mol'), T0=(1,'K'), Tmin=(223,'K'), Tmax=(2400,'K')), rank = 6, shortDesc = """Melissas and Truhlar [125] Transition state theory.""", - longDesc = + longDesc = """ [125] Melissas, V.S.; Truhlar, D.G. J. Chem. Phys. 1993,99,1010. CH4 + OH --> CH3 + H2O C.D.W divided original rate expression by 4, to get rate expression per H atom. @@ -5301,7 +5301,7 @@ kinetics = Arrhenius(A=(0.00062,'cm^3/(mol*s)'), n=5, Ea=(23.3467,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """Jodkowski et al. [100] ab initio calculations.""", - longDesc = + longDesc = """ [100] Jodkowski, J.T.; Rauez, M.-T.; Rayez, J.-C. J. Phys. Chem. A. 1999, 103, 3750. CH4 + CH3O --> CH3 + CH3OH The calculated reverse rate constants are in good agreement with experiment. (Rxn. -R3 in paper) @@ -5321,7 +5321,7 @@ kinetics = Arrhenius(A=(1.812e+11,'cm^3/(mol*s)','*|/',5), n=0, Ea=(77.7387,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """Tsang et al. [89] literature review.""", - longDesc = + longDesc = """ [89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. CH4 + HO2 --> CH3 + H2O2 C.D.W divided original rate expression by 4, to get rate expression per H atom. @@ -5347,7 +5347,7 @@ kinetics = Arrhenius(A=(3.612e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Tsang et al. [89] literature review.""", - longDesc = + longDesc = """ [89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. C2H6 + C2H --> C2H5 + C2H2 C.D.W divided original rate expression by 6, to get rate expression per H atom. @@ -5375,10 +5375,10 @@ kinetics = Arrhenius(A=(2.088e+11,'cm^3/(mol*s)','*|/',2.35), n=0, Ea=(18.577,'kJ/mol'), T0=(1,'K'), Tmin=(565,'K'), Tmax=(1000,'K')), rank = 5, shortDesc = """Park et al. [126]""", - longDesc = + longDesc = """ [126] Park, J.; Gheyas, S.; Lin, M.C. Int. J. Chem. Kinet. 2001, 33, 64. -Absolute value measured directly. Static or low flow, flash photolysis excitation, Vis-UV absoprtion analysis. +Absolute value measured directly. Static or low flow, flash photolysis excitation, Vis-UV absoprtion analysis. Phenyl radicals are produced from 193 nm photolysis of C6H5COCH3. The cavity ringdown spectroscopy and/or mass spectroscopy @@ -5397,7 +5397,7 @@ kinetics = Arrhenius(A=(46920,'cm^3/(mol*s)','*|/',5), n=2.72, Ea=(159.996,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """Tsang et al. [89] literature review.""", - longDesc = + longDesc = """ [89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. C2H6 + HCO --> C2H5 + CH2O C.D.W divided original rate expression by 6(from A = 4.69E+04), to get rate expression per H atom. @@ -5423,7 +5423,7 @@ kinetics = Arrhenius(A=(18120,'cm^3/(mol*s)','*|/',5), n=2.75, Ea=(172.52,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """Tsang et al. [89] literature review.""", - longDesc = + longDesc = """ [89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. C2H6 + CH3CO --> C2H5 + CH3CHO C.D.W divided original rate expression by 6(from A = 1.81E+04), to get rate expression per H atom. @@ -5450,10 +5450,10 @@ kinetics = Arrhenius(A=(1.551e+06,'cm^3/(mol*s)'), n=2.2, Ea=(18.3785,'kJ/mol'), T0=(1,'K'), Tmin=(295,'K'), Tmax=(600,'K')), rank = 6, shortDesc = """Taylor et al. [127] Transition state theory.""", - longDesc = + longDesc = """ [127] Taylor, P.H.; Rahman, M.S.; Arif, M.; Dellinger, B.; Marshall, P. Sypm. Int. Combust. Proc. 1996, 26, 497. -CH3CHO + OH --> CH2CHO + H2O Rate constant is high pressure limit (pressure 0.13-0.97atm?) +CH3CHO + OH --> CH2CHO + H2O Rate constant is high pressure limit (pressure 0.13-0.97atm?) C.D.W divided original rate expression by 3(from A = 1.55E+06), to get rate expression per H atom. @@ -5468,7 +5468,7 @@ kinetics = Arrhenius(A=(0.000615,'cm^3/(mol*s)'), n=4.9, Ea=(28.1165,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """Jodkowski et al. [100] ab initio calculations.""", - longDesc = + longDesc = """ [100] Jodkowski, J.T.; Rauez, M.-T.; Rayez, J.-C. J. Phys. Chem. A. 1999, 103, 3750. CH3OH + CH3 --> CH2OH + CH4 The calculated rate constants are in good agreement with experiment. (Rxn. R4 in paper) @@ -5488,7 +5488,7 @@ kinetics = Arrhenius(A=(24420,'cm^3/(mol*s)'), n=2.8, Ea=(-1.75728,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """Jodkowski et al. [100] ab initio calculations.""", - longDesc = + longDesc = """ [100] Jodkowski, J.T.; Rauez, M.-T.; Rayez, J.-C. J. Phys. Chem. A. 1999, 103, 3750. CH3OH + OH --> CH2OH + H2O The calculated rate constants are in good agreement with experiment. (Rxn. R6 in paper) @@ -5509,7 +5509,7 @@ kinetics = Arrhenius(A=(1.51,'cm^3/(mol*s)','*|/',10), n=3.46, Ea=(31.2545,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """Tsang [91] literature review.""", - longDesc = + longDesc = """ [91] Tsang, W. J. Phys. Chem. Ref. Data 1988, 17, 887. C3H8 + CH2 --> iso-C3H7 + CH3 C.D.W divided original rate expression by 2(from A = 1.51), to get rate expression per H atom. @@ -5535,7 +5535,7 @@ kinetics = Arrhenius(A=(60.4,'cm^3/(mol*s)','*|/',5), n=2.95, Ea=(50.1243,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """Tsang [91] literature review.""", - longDesc = + longDesc = """ [91] Tsang, W. J. Phys. Chem. Ref. Data 1988, 17, 887. C3H8 + CH2OH --> iso-C3H7 + CH3OH C.D.W divided original rate expression by 2(from A = 6.03E+01), to get rate expression per H atom. @@ -5569,7 +5569,7 @@ kinetics = Arrhenius(A=(1020,'cm^3/(mol*s)','*|/',10), n=3.1, Ea=(36.9029,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """Tsang [91] literature review.""", - longDesc = + longDesc = """ [91] Tsang, W. J. Phys. Chem. Ref. Data 1988, 17, 887. C3H8 + C2H3 --> iso-C3H7 + C2H4 C.D.W divided original rate expression by 2, to get rate expression per H atom. @@ -5598,7 +5598,7 @@ kinetics = Arrhenius(A=(1.21e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """Tsang [91] literature review.""", - longDesc = + longDesc = """ [91] Tsang, W. J. Phys. Chem. Ref. Data 1988, 17, 887. C3H8 + C2H --> iso-C3H7 + C2H2 C.D.W divided original rate expression by 2, to get rate expression per H atom. @@ -5628,7 +5628,7 @@ kinetics = Arrhenius(A=(1.08e+07,'cm^3/(mol*s)','*|/',3), n=1.9, Ea=(170.958,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """Tsang [91] literature review.""", - longDesc = + longDesc = """ [91] Tsang, W. J. Phys. Chem. Ref. Data 1988, 17, 887. C3H8 + HCO --> iso-C3H7 + CH2O C.D.W divided original rate expression by 2, to get rate expression per H atom. @@ -5656,7 +5656,7 @@ kinetics = Arrhenius(A=(5.3e+06,'cm^3/(mol*s)','*|/',3), n=2, Ea=(183.482,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """Tsang [91] literature review.""", - longDesc = + longDesc = """ [91] Tsang, W. J. Phys. Chem. Ref. Data 1988, 17, 887. C3H8 + CH3CO --> iso-C3H7 + CH3CHO C.D.W divided original rate expression by 2, to get rate expression per H atom. @@ -5684,12 +5684,12 @@ kinetics = Arrhenius(A=(1.09e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(20.5434,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """Tsang [92] literature review.""", - longDesc = + longDesc = """ [92] Tsang, W. J. Phys. Chem. Ref. Data 1990, 19, 1. Iso-C4H10 + CH2 --> tert-C4H9 + CH3 -pg 6, Chemical Kinetic Database For Combustion Chemistry, Part 4 - Isobutane. +pg 6, Chemical Kinetic Database For Combustion Chemistry, Part 4 - Isobutane. Index of Reactions and Summary of Recommended Rate Expressions. No. 43,25. @@ -5714,12 +5714,12 @@ kinetics = Arrhenius(A=(0.904,'cm^3/(mol*s)','*|/',5), n=3.46, Ea=(10.8784,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """Tsang [92] literature review.""", - longDesc = + longDesc = """ [92] Tsang, W. J. Phys. Chem. Ref. Data 1990, 19, 1. Iso-C4H10 + C2H3 --> tert-C4H9 + C2H4 -pg 5, Chemical Kinetic Database For Combustion Chemistry, Part 4 - Isobutane. +pg 5, Chemical Kinetic Database For Combustion Chemistry, Part 4 - Isobutane. Index of Reactions and Summary of Recommended Rate Expressions. No. 43,19. @@ -5744,12 +5744,12 @@ kinetics = Arrhenius(A=(6.62e+11,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """Tsang [92] literature review.""", - longDesc = + longDesc = """ [92] Tsang, W. J. Phys. Chem. Ref. Data 1990, 19, 1. Iso-C4H10 + C2H --> tert-C4H9 + C2H2 -pg 5, Chemical Kinetic Database For Combustion Chemistry, Part 4 - Isobutane. +pg 5, Chemical Kinetic Database For Combustion Chemistry, Part 4 - Isobutane. Index of Reactions and Summary of Recommended Rate Expressions. No. 43,21. @@ -5775,12 +5775,12 @@ kinetics = Arrhenius(A=(34300,'cm^3/(mol*s)','*|/',5), n=2.5, Ea=(175.477,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """Tsang [92] literature review.""", - longDesc = + longDesc = """ [92] Tsang, W. J. Phys. Chem. Ref. Data 1990, 19, 1. Iso-C4H10 + HCO --> tert-C4H9 + CH2O -pg 5, Chemical Kinetic Database For Combustion Chemistry, Part 4 - Isobutane. +pg 5, Chemical Kinetic Database For Combustion Chemistry, Part 4 - Isobutane. Index of Reactions and Summary of Recommended Rate Expressions. No. 43,15. @@ -5791,7 +5791,7 @@ Entry 43,15(b): No data available at the time. For the rxn iC4H10+HCO=CH2O+iC4H9, author recommends 1.5x the rate of the rxn C3H8+HCO+CH2O+nC3H7 (9 vs. 6 primary H-atoms). -The author then recommends the rate coefficient for iC4H10+HCO=CH2O+tC4H9 to be the +The author then recommends the rate coefficient for iC4H10+HCO=CH2O+tC4H9 to be the rate coefficient of iC4H10+HCO=CH2O+iC4H9, with the A factor divided by 9 (9 vs. 1 H-atoms) and the Ea decreased by 20 kJ/mol. MRH 31-Aug-2009 @@ -5807,12 +5807,12 @@ kinetics = Arrhenius(A=(34300,'cm^3/(mol*s)','*|/',10), n=2.5, Ea=(188.001,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """Tsang [92] literature review.""", - longDesc = + longDesc = """ [92] Tsang, W. J. Phys. Chem. Ref. Data 1990, 19, 1. Iso-C4H10 + CH3CO --> tert-C4H9 + CH3CHO -pg 5, Chemical Kinetic Database For Combustion Chemistry, Part 4 - Isobutane. +pg 5, Chemical Kinetic Database For Combustion Chemistry, Part 4 - Isobutane. Index of Reactions and Summary of Recommended Rate Expressions. No. 43,22. @@ -5836,7 +5836,7 @@ kinetics = Arrhenius(A=(1.4336e+14,'cm^3/(mol*s)'), n=0, Ea=(251.082,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """Hua, Ruscic, and Wang 2005, transition state theory.""", - longDesc = + longDesc = """ FORMER RATES [89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. @@ -5874,7 +5874,7 @@ kinetics = Arrhenius(A=(1.512e+07,'cm^3/(mol*s)'), n=1.91, Ea=(116.399,'kJ/mol'), T0=(1,'K'), Tmin=(290,'K'), Tmax=(1510,'K')), rank = 6, shortDesc = """Mahmud et al. [128] Transition state theory""", - longDesc = + longDesc = """ [128] Mahmud, K.; Marshall, P.; Fontijn, A. J Phys. Chem. 1987, 91, `568. C2H4 + O --> C2H3 + OH C.D.W divided original rate expression by 4(from A= 1.51E+07), to get rate expression per H atom. @@ -5890,7 +5890,7 @@ kinetics = Arrhenius(A=(632,'cm^3/(mol*s)','*|/',10), n=3.13, Ea=(75.312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """Tsang [89] literature review.""", - longDesc = + longDesc = """ [89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. C2H4 + C2H5 --> C2H3 + C2H6 C.D.W divided original rate expression by 4, to get rate expression per H atom. @@ -5918,9 +5918,9 @@ kinetics = Arrhenius(A=(2.052e+13,'cm^3/(mol*s)','*|/',3.16), n=0, Ea=(109.161,'kJ/mol'), T0=(1,'K'), Tmin=(650,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Baulch et al. [95] literature review.""", - longDesc = + longDesc = """ -[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.; +[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.; Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1992, 21, 411. C2H4 + OH --> C2H3 + H2O C.D.W divided original rate expression by 4(from A= 2.05E+13), to get rate expression per H atom. @@ -5946,7 +5946,7 @@ kinetics = Arrhenius(A=(6.02e+10,'cm^3/(mol*s)','*|/',3), n=0.7, Ea=(116.943,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """Tsang [93] literature review.""", - longDesc = + longDesc = """ [93] Tsang, W. J. Phys. Chem. Ref. Data 1991, 20, 221. CH3CH=CH2 + O --> CH3C=CH2 + OH @@ -5981,7 +5981,7 @@ kinetics = Arrhenius(A=(409000,'cm^3/(mol*s)','*|/',4), n=2.5, Ea=(40.9614,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """Tsang [93] literature review.""", - longDesc = + longDesc = """ [93] Tsang, W. J. Phys. Chem. Ref. Data 1991, 20, 221. CH3CH=CH2 + H --> CH3C=CH2 + H2 @@ -6011,7 +6011,7 @@ kinetics = Arrhenius(A=(0.842,'cm^3/(mol*s)','*|/',6), n=3.5, Ea=(87.1946,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """Tsang [93] literature review.""", - longDesc = + longDesc = """ [93] Tsang, W. J. Phys. Chem. Ref. Data 1991, 20, 221. CH3CH=CH2 + CH3 --> CH3C=CH2 + CH4 @@ -6040,7 +6040,7 @@ kinetics = Arrhenius(A=(0.842,'cm^3/(mol*s)','*|/',6), n=3.5, Ea=(40.4593,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """Tsang [93] literature review.""", - longDesc = + longDesc = """ [93] Tsang, W. J. Phys. Chem. Ref. Data 1991, 20, 221. CH3CH=CH2 + C2H3 --> CH3C=CH2 + C2H4 @@ -6070,10 +6070,10 @@ kinetics = Arrhenius(A=(1.21e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """Tsang [93] literature review.""", - longDesc = + longDesc = """ [93] Tsang, W. J. Phys. Chem. Ref. Data 1991, 20, 221. -CH3CH=CH2 + C2H --> CH3C=CH2 + C2H2 +CH3CH=CH2 + C2H --> CH3C=CH2 + C2H2 pg 241 @@ -6096,7 +6096,7 @@ kinetics = Arrhenius(A=(1.11e+06,'cm^3/(mol*s)','*|/',2), n=2, Ea=(109.704,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """Tsang [93] literature review.""", - longDesc = + longDesc = """ [93] Tsang, W. J. Phys. Chem. Ref. Data 1991, 20, 221. CH3CH=CH2 + OH --> CH3C=CH2 + H2O @@ -6128,7 +6128,7 @@ kinetics = Arrhenius(A=(2.42e+13,'cm^3/(mol*s)','*|/',10), n=0, Ea=(311.792,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """Tsang [89] literature review.""", - longDesc = + longDesc = """ [89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. C2H2 + O2 --> C2H + HO2 C.D.W divided original rate expression by 2, to get rate expression per H atom. @@ -6156,7 +6156,7 @@ kinetics = Arrhenius(A=(2.72e+11,'cm^3/(mol*s)','*|/',5), n=0, Ea=(174.389,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """Tsang [89] literature review.""", - longDesc = + longDesc = """ [89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. C2H2 + C2H5 --> C2H + C2H6 C.D.W divided original rate expression by 2 (from A= 2.71E+11), to get rate expression per H atom. @@ -6182,7 +6182,7 @@ kinetics = Arrhenius(A=(14500,'cm^3/(mol*s)','*|/',10), n=2.68, Ea=(213.593,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """Tsang [89] literature review.""", - longDesc = + longDesc = """ [89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. C2H2 + OH --> C2H + H2O C.D.W divided original rate expression by 2, to get rate expression per H atom. @@ -6208,7 +6208,7 @@ kinetics = Arrhenius(A=(1.2624e+14,'cm^3/(mol*s)'), n=0, Ea=(251.082,'kJ/mol'), T0=(1,'K'), Tmin=(1200,'K'), Tmax=(1700,'K')), rank = 10, shortDesc = """Asaba et al. [129]. Data are estimated.""", - longDesc = + longDesc = """ [129] Asaba, T.; Fujii, N.; Proc. Int. Symp. Shock Tubes Waves 1971, 8, 1. Benzene + O2 --> phenyl + HO2 C.D.W divided original rate expression by 6(from A = 6.31E+13), to get rate expression per H atom. @@ -6224,7 +6224,7 @@ kinetics = Arrhenius(A=(6e+08,'cm^3/(mol*s)'), n=1.8, Ea=(68.4084,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(800,'K')), rank = 10, shortDesc = """Mebel et al. [122] RRK(M) extrapolation.""", - longDesc = + longDesc = """ [122] Mebel, A.M.; Lin, M.C.; Yu, T.; Morokuma, K. J. Phys. Chem. A. 1997, 101, 3189. Rate constant is high pressure limit. Benzene + H --> phenyl + H2 @@ -6242,7 +6242,7 @@ kinetics = Arrhenius(A=(6.3e+11,'cm^3/(mol*s)','*|/',2), n=0, Ea=(85.3118,'kJ/mol'), T0=(1,'K'), Tmin=(650,'K'), Tmax=(770,'K')), rank = 11, shortDesc = """Zhang et al. [131]""", - longDesc = + longDesc = """ [131] Zhang, H.X.; Ahonkhai, S.I. Back, H.M. Can. J. Chem. 1989, 67, 1541. Pressure 0.30-0.50 atm Excitation: thermal, analysis: GC. Benzene + C2H5 --> phenyl + C2H6 @@ -6260,9 +6260,9 @@ kinetics = Arrhenius(A=(1.632e+08,'cm^3/(mol*s)','*|/',2), n=1.42, Ea=(124.516,'kJ/mol'), T0=(1,'K'), Tmin=(400,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Baulch et al. [95] literature review.""", - longDesc = + longDesc = """ -[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.; +[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.; Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1992, 21, 411. Benzene + OH --> phenyl + H2O C.D.W divided original rate expression by 6(from A = 1.63E+08), to get rate expression per H atom. @@ -6290,7 +6290,7 @@ kinetics = Arrhenius(A=(9.36e+07,'cm^3/(mol*s)'), n=2.05, Ea=(158.699,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2200,'K')), rank = 6, shortDesc = """Michael et al. [132] Transition state theory.""", - longDesc = + longDesc = """ [132] Michael, J.V.; Kumaran, S.S.; Su, M.-C. J. Phys. Chem. A. 1999, 103, 5942. CH2O + O2 --> HCO + HO2 C.D.W divided original rate expression by 2, to get rate expression per H atom. @@ -6306,9 +6306,9 @@ kinetics = Arrhenius(A=(4.16e+11,'cm^3/(mol*s)','*|/',2), n=0.57, Ea=(11.5478,'kJ/mol'), T0=(1,'K'), Tmin=(250,'K'), Tmax=(2200,'K')), rank = 10, shortDesc = """Baulch et al. [95] literature review.""", - longDesc = + longDesc = """ -[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.; +[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.; Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1992, 21, 411. CH2O + O --> HCO + OH C.D.W divided original rate expression by 2, to get rate expression per H atom. @@ -6335,7 +6335,7 @@ kinetics = Arrhenius(A=(6.04e+09,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """Tsang [89] literature review.""", - longDesc = + longDesc = """ [89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. Rate constant is an upper limit. CH2O + CH2 --> HCO + CH3 @@ -6364,9 +6364,9 @@ kinetics = Arrhenius(A=(7.78e-08,'cm^3/(mol*s)','*|/',1.58), n=6.1, Ea=(8.24248,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 10, shortDesc = """Baulch et al. [94] literature review.""", - longDesc = + longDesc = """ -[94] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Frank, P.; Hayman, G,; Just, T.; Kerr, J.A.; Murrells, T.; Pilling, M.J.; +[94] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Frank, P.; Hayman, G,; Just, T.; Kerr, J.A.; Murrells, T.; Pilling, M.J.; Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1994, 23, 847. CH2O + CH3 --> HCO + CH4 C.D.W divided original rate expression by 2, to get rate expression per H atom. @@ -6394,7 +6394,7 @@ kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)','*|/',5), n=2.81, Ea=(24.5182,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """Tsang [89] literature review.""", - longDesc = + longDesc = """ [89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. CH2O + C2H5 --> HCO + C2H6 C.D.W divided original rate expression by 2, to get rate expression per H atom. @@ -6422,7 +6422,7 @@ kinetics = Arrhenius(A=(1.08e+11,'cm^3/(mol*s)','*|/',2.5), n=0, Ea=(29.1206,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """Tsang [91] literature review.""", - longDesc = + longDesc = """ [91] Tsang, W. J. Phys. Chem. Ref. Data 1988, 17, 887. CH2O + iso-C3H7 --> HCO + C3H8 C.D.W divided original rate expression by 2, to get rate expression per H atom. @@ -6452,12 +6452,12 @@ kinetics = Arrhenius(A=(3.26e+09,'cm^3/(mol*s)','*|/',5), n=0, Ea=(14.895,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """Tsang [92] literature review.""", - longDesc = + longDesc = """ [92] Tsang, W. J. Phys. Chem. Ref. Data 1990, 19, 1. CH2O + tert-C4H9 --> HCO + iso-C4H10 C.D.W divided original rate expression by 2 (from A= 3.25E+09), to get rate expression per H atom. -pg 7, Chemical Kinetic Database For Combustion Chemistry, Part 4 - Isobutane. +pg 7, Chemical Kinetic Database For Combustion Chemistry, Part 4 - Isobutane. Index of Reactions and Summary of Recommended Rate Expressions. No. 44,12. @@ -6484,7 +6484,7 @@ kinetics = Arrhenius(A=(5420,'cm^3/(mol*s)','*|/',5), n=2.81, Ea=(24.5182,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """Tsang [89] literature review.""", - longDesc = + longDesc = """ [89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. CH2O + C2H3 --> HCO + C2H4 C.D.W divided original rate expression by 2, to get rate expression per H atom. @@ -6512,7 +6512,7 @@ kinetics = Arrhenius(A=(1.81e+11,'cm^3/(mol*s)','*|/',10), n=0, Ea=(54.0573,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """Tsang [89] literature review.""", - longDesc = + longDesc = """ [89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. CH2O + CH3CO --> HCO + CH3CHO C.D.W divided original rate expression by 2, to get rate expression per H atom. @@ -6538,9 +6538,9 @@ kinetics = Arrhenius(A=(3.44e+09,'cm^3/(mol*s)','*|/',5), n=1.18, Ea=(-1.8828,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')), rank = 10, shortDesc = """Baulch et al. [95] literature review.""", - longDesc = + longDesc = """ -[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.; +[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.; Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1992, 21, 411. CH2O + OH --> HCO + H2O C.D.W divided original rate expression by 2 (from A= 3.43E+09), to get rate expression per H atom. @@ -6567,7 +6567,7 @@ kinetics = Arrhenius(A=(1.02e+11,'cm^3/(mol*s)','*|/',3), n=0, Ea=(12.4683,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """Tsang [89] literature review.""", - longDesc = + longDesc = """ [89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. CH2O + CH3O --> HCO + CH3OH C.D.W divided original rate expression by 2, to get rate expression per H atom. @@ -6595,7 +6595,7 @@ kinetics = Arrhenius(A=(41200,'cm^3/(mol*s)'), n=2.5, Ea=(42.7186,'kJ/mol'), T0=(1,'K'), Tmin=(641,'K'), Tmax=(1600,'K')), rank = 10, shortDesc = """Eiteneer et al. [133] literature review.""", - longDesc = + longDesc = """ [133] Eiteneer, B.; Yu, C.-L.; Goldenberg, M.; Frenklach, M. J. Phys. Chem. A. 1998, 102, 5196. CH2O + HO2 --> HCO + H2O2 C.D.W divided original rate expression by 2 (from A= 4.11E+04), to get rate expression per H atom. @@ -6611,9 +6611,9 @@ kinetics = Arrhenius(A=(6.02e+13,'cm^3/(mol*s)','*|/',10), n=0, Ea=(163.804,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(1100,'K')), rank = 10, shortDesc = """Baulch et al. [95] literature review.""", - longDesc = + longDesc = """ -[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.; +[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.; Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1992, 21, 411. CH3CHO + O2 --> CH3CO + HO2 @@ -6642,7 +6642,7 @@ kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(7.48936,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 10, shortDesc = """Warnatz [134] literature review""", - longDesc = + longDesc = """ [134] Warnatz, J. Rate coefficeints in the C/H/O system. In Combustion Chemistry, 1984; pp 197. CH3CHO + O --> CH3CO + OH @@ -6658,7 +6658,7 @@ kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(17.6146,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 10, shortDesc = """Warnatz [134] literature review""", - longDesc = + longDesc = """ [134] Warnatz, J. Rate coefficeints in the C/H/O system. In Combustion Chemistry, 1984; pp 197. CH3CHO + H --> CH3CO + H2 @@ -6674,9 +6674,9 @@ kinetics = Arrhenius(A=(1.99e-06,'cm^3/(mol*s)','*|/',2), n=5.64, Ea=(10.2926,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1250,'K')), rank = 10, shortDesc = """Baulch et al. [95] literature review.""", - longDesc = + longDesc = """ -[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.; +[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.; Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1992, 21, 411. CH3CHO + CH3 --> CH3CO + CH4 @@ -6705,7 +6705,7 @@ kinetics = Arrhenius(A=(7.6e+11,'cm^3/(mol*s)'), n=0, Ea=(30.1666,'kJ/mol'), T0=(1,'K'), Tmin=(790,'K'), Tmax=(810,'K')), rank = 11, shortDesc = """Loser et al. [135] bond strength-bond length method.""", - longDesc = + longDesc = """ [135] Loser, U.; Scherzer, K.; Weber, K. Z. Phys. Chem. (Leipzig) 1989, 270, 237. CH3CHO + CH2CH=CH2 --> CH3CO + CH3CH=CH2 @@ -6721,7 +6721,7 @@ kinetics = Arrhenius(A=(8.13e+10,'cm^3/(mol*s)'), n=0, Ea=(15.3971,'kJ/mol'), T0=(1,'K'), Tmin=(480,'K'), Tmax=(520,'K')), rank = 11, shortDesc = """Scherzer et al. [136] bond energy-bond order method.""", - longDesc = + longDesc = """ [136] Scherzer, K.; Loser, U.; Stiller, W. Z. Phys. Chem. 1987, 27, 300. CH3CHO + C2H3 --> CH3CO + C2H4 @@ -6737,7 +6737,7 @@ kinetics = Arrhenius(A=(2e+06,'cm^3/(mol*s)'), n=1.8, Ea=(-5.4392,'kJ/mol'), T0=(1,'K'), Tmin=(295,'K'), Tmax=(600,'K')), rank = 6, shortDesc = """Taylor et al. [127] Transition state theory.""", - longDesc = + longDesc = """ [127] Taylor, P.H.; Rahman, M.S.; Arif, M.; Dellinger, B.; Marshall, P. Sypm. Int. Combust. Proc. 1996, 26, 497. CH3CHO + OH --> CH3CO + H2O Pressure 0.13-0.97 atm. Rate constant is high pressure limit. @@ -6759,9 +6759,9 @@ kinetics = Arrhenius(A=(3.01e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(49.8733,'kJ/mol'), T0=(1,'K'), Tmin=(900,'K'), Tmax=(1200,'K')), rank = 10, shortDesc = """Baulch et al. [95] literature review.""", - longDesc = + longDesc = """ -[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.; +[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.; Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1992, 21, 411. CH3CHO + HO2 --> CH3CO + H2O2 @@ -6789,12 +6789,12 @@ kinetics = Arrhenius(A=(9.3e+12,'cm^3/(mol*s)'), n=0, Ea=(310.118,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1000,'K')), rank = 11, shortDesc = """Mayer et al. [137] Bond energy-bond order.""", - longDesc = + longDesc = """ [137] Mayer, S.W.; Schieler, L. J. Phys. Chem. 1968, 72, 2628. http://dx.doi.org/10.1021/j100853a066 -H2O + O2 --> OH + HO2. +H2O + O2 --> OH + HO2. C.D.W divided original rate expression by 2, to get rate expression per H atom. Converted to training reaction from rate rule: O_pri;O2b @@ -6808,7 +6808,7 @@ kinetics = Arrhenius(A=(5.26e+09,'cm^3/(mol*s)'), n=1.2, Ea=(74.6007,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(1000,'K')), rank = 6, shortDesc = """Karach et al. [138] Transition state theory.""", - longDesc = + longDesc = """ [138] Karach, S.P.; Oscherov, V.I. J. Phys. Chem. 1999, 110, 11918. H2O + O --> OH + OH. C.D.W divided original rate expression by 2 (from A= 2.95E+39), to get rate expression per H atom. @@ -6824,9 +6824,9 @@ kinetics = Arrhenius(A=(4.52e+08,'cm^3/(mol*s)','*|/',1.6), n=1.6, Ea=(80.8349,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """Baulch et al. [95] literature review.""", - longDesc = + longDesc = """ -[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.; +[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.; Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1992, 21, 411. H2O + H --> OH + H2. C.D.W divided original rate expression by 2, to get rate expression per H atom. @@ -6858,7 +6858,7 @@ kinetics = Arrhenius(A=(6.4,'cm^3/(mol*s)'), n=3.31, Ea=(52.551,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, shortDesc = """Ma et al. [140] Transition state theory.""", - longDesc = + longDesc = """ [140] Ma, S.; Liu, R.; Sci. China Ser. S: 1996, 39, 37. H2O + CH3 --> OH + CH4. C.D.W divided original rate expression by 2 (from A= 6.39), to get rate expression per H atom. @@ -6874,7 +6874,7 @@ kinetics = Arrhenius(A=(3.4e+06,'cm^3/(mol*s)','*|/',2), n=1.44, Ea=(84.8097,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """Tsang [89] literature review.""", - longDesc = + longDesc = """ [89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. H2O + C2H5 --> OH + C2H6. C.D.W divided original rate expression by 2 (from A= 3.39E+06), to get rate expression per H atom. @@ -6900,7 +6900,7 @@ kinetics = Arrhenius(A=(484,'cm^3/(mol*s)','*|/',5), n=2.9, Ea=(62.1742,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """Tsang [89] literature review.""", - longDesc = + longDesc = """ [89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. H2O + C2H3 --> OH + C2H4. C.D.W divided original rate expression by 2 (from A= 4.83E+02), to get rate expression per H atom. @@ -6926,7 +6926,7 @@ kinetics = Arrhenius(A=(2.36e+08,'cm^3/(mol*s)','*|/',5), n=1.35, Ea=(120.792,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """Tsang [89] literature review.""", - longDesc = + longDesc = """ [89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. H2O + HCO --> OH + CH2O. C.D.W divided original rate expression by 2 (from A= 2.35E+08), to get rate expression per H atom. @@ -6952,7 +6952,7 @@ kinetics = Arrhenius(A=(0.348,'cm^3/(mol*s)'), n=3.8, Ea=(48.0742,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """Jodkowski et al. [100] ab initio calculations.""", - longDesc = + longDesc = """ [100] Jodkowski, J.T.; Rauez, M.-T.; Rayez, J.-C. J. Phys. Chem. A. 1999, 103, 3750. H2O + CH3O --> OH + CH3OH C.D.W divided original rate expression by 2 (from A= 9.03E+08), to get rate expression per H atom.; This is Rxn. -R5 from mpaper @@ -6970,7 +6970,7 @@ kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)','*|/',2.51), n=0, Ea=(21.3227,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1000,'K')), rank = 10, shortDesc = """Warnatz [134] literature review""", - longDesc = + longDesc = """ [134] Warnatz, J. Rate coefficeints in the C/H/O system. In Combustion Chemistry, 1984; pp 197. CH3OH + O --> CH3O + OH @@ -6986,12 +6986,12 @@ kinetics = Arrhenius(A=(14.4,'cm^3/(mol*s)','*|/',3), n=3.1, Ea=(29.037,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """Tsang [90] literature review.""", - longDesc = + longDesc = """ [90] Tsang, W. J. Phys. Chem. Ref. Data 1987, 16, 471. CH3OH + CH2 --> CH3O + CH3 -pg 475, Chemical Kinetic Database For Combustion Chemistry, Part 2 - Methanol. +pg 475, Chemical Kinetic Database For Combustion Chemistry, Part 2 - Methanol. //Index of Reactions and Summary of Recommended Rate Expressions. No. 38,25. @@ -7019,7 +7019,7 @@ kinetics = Arrhenius(A=(0.00037,'cm^3/(mol*s)'), n=4.7, Ea=(24.1835,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """Jodkowski et al. [100] ab initio calculations.""", - longDesc = + longDesc = """ [100] Jodkowski, J.T.; Rauez, M.-T.; Rayez, J.-C. J. Phys. Chem. A. 1999, 103, 3750. The calculated rate constants are in good agreement with experiment. CH3OH + CH3 --> CH3O + CH4 (Rxn. R3 from paper) @@ -7037,12 +7037,12 @@ kinetics = Arrhenius(A=(14.4,'cm^3/(mol*s)','*|/',3), n=3.1, Ea=(37.405,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """Tsang [90] literature review.""", - longDesc = + longDesc = """ [90] Tsang, W. J. Phys. Chem. Ref. Data 1987, 16, 471. CH3OH + C2H5 --> CH3O + C2H6 -pg 475, Chemical Kinetic Database For Combustion Chemistry, Part 2 - Methanol. +pg 475, Chemical Kinetic Database For Combustion Chemistry, Part 2 - Methanol. Index of Reactions and Summary of Recommended Rate Expressions. No. 38,17. @@ -7070,7 +7070,7 @@ kinetics = Arrhenius(A=(14.5,'cm^3/(mol*s)','*|/',5), n=3.1, Ea=(43.2207,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """Tsang [91] literature review.""", - longDesc = + longDesc = """ [91] Tsang, W. J. Phys. Chem. Ref. Data 1988, 17, 887. CH3OH + iso-C3H7 --> CH3O + C3H8 @@ -7104,7 +7104,7 @@ kinetics = Arrhenius(A=(1510,'cm^3/(mol*s)','*|/',10), n=1.8, Ea=(39.1622,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """Tsang [92] literature review.""", - longDesc = + longDesc = """ [92] Tsang, W. J. Phys. Chem. Ref. Data 1990, 19, 1. CH3OH + tert-C4H9 --> CH3O + iso-C4H10 @@ -7137,12 +7137,12 @@ kinetics = Arrhenius(A=(14.4,'cm^3/(mol*s)','*|/',10), n=3.1, Ea=(29.037,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """Tsang [90] literature review.""", - longDesc = + longDesc = """ [90] Tsang, W. J. Phys. Chem. Ref. Data 1987, 16, 471. CH3OH + C2H3 --> CH3O + C2H4 -pg 475, Chemical Kinetic Database For Combustion Chemistry, Part 2 - Methanol. +pg 475, Chemical Kinetic Database For Combustion Chemistry, Part 2 - Methanol. Index of Reactions and Summary of Recommended Rate Expressions. No. 38,19. @@ -7166,12 +7166,12 @@ kinetics = Arrhenius(A=(1.21e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """Tsang [90] literature review.""", - longDesc = + longDesc = """ [90] Tsang, W. J. Phys. Chem. Ref. Data 1987, 16, 471. CH3OH + C2H --> CH3O + C2H2 -pg 475, Chemical Kinetic Database For Combustion Chemistry, Part 2 - Methanol. +pg 475, Chemical Kinetic Database For Combustion Chemistry, Part 2 - Methanol. Index of Reactions and Summary of Recommended Rate Expressions. No. 38,21. @@ -7195,7 +7195,7 @@ kinetics = Arrhenius(A=(17.3,'cm^3/(mol*s)'), n=3.4, Ea=(-4.76976,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """Jodkowski et al. [100] ab initio calculations.""", - longDesc = + longDesc = """ [100] Jodkowski, J.T.; Rauez, M.-T.; Rayez, J.-C. J. Phys. Chem. A. 1999, 103, 3750. The calculated rate constants are in good agreement with experiment. CH3OH + OH --> CH3O + H2O (Rxn. R5 from paper) @@ -7213,7 +7213,7 @@ kinetics = Arrhenius(A=(5.76,'cm^3/(mol*s)'), n=3.16, Ea=(3.138,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ MRH CBS-QB3 calculations w/o HR corrections H2O2 + *CH2CH2CH2CH2OH = nButanol + HO2 @@ -7244,7 +7244,7 @@ kinetics = Arrhenius(A=(1.35,'cm^3/(mol*s)'), n=3.42, Ea=(5.98312,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ MRH CBS-QB3 calculations w/o HR corrections H2O2 + CH3*CHCH2CH2OH = nButanol + HO2 @@ -7275,7 +7275,7 @@ kinetics = Arrhenius(A=(0.629,'cm^3/(mol*s)'), n=3.52, Ea=(6.73624,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ MRH CBS-QB3 calculations w/o HR corrections H2O2 + CH3CH2*CHCH2OH = nButanol + HO2 @@ -7306,7 +7306,7 @@ kinetics = Arrhenius(A=(2.97,'cm^3/(mol*s)'), n=3.39, Ea=(7.3132,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ MRH CBS-QB3 calculations w/o HR corrections H2O2 + CH3CH2CH2*CHOH = nButanol + HO2 @@ -7337,7 +7337,7 @@ kinetics = Arrhenius(A=(11.5,'cm^3/(mol*s)'), n=2.94, Ea=(1.92464,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ MRH CBS-QB3 calculations w/o HR corrections H2O2 + *CH2CH2CH[OH]CH3 = 2-Butanol + HO2 @@ -7360,7 +7360,7 @@ kinetics = Arrhenius(A=(1.75,'cm^3/(mol*s)'), n=2.91, Ea=(-1.71544,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ MRH CBS-QB3 calculations w/o HR corrections H2O2 + CH3*CHCH[OH]CH3 = 2-Butanol + HO2 @@ -7383,7 +7383,7 @@ kinetics = Arrhenius(A=(34.6,'cm^3/(mol*s)'), n=3.05, Ea=(4.26768,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ MRH CBS-QB3 calculations w/o HR corrections H2O2 + CH3CH2*C[OH]CH3 = 2-Butanol + HO2 @@ -7406,7 +7406,7 @@ kinetics = Arrhenius(A=(0.611,'cm^3/(mol*s)'), n=3.53, Ea=(6.35968,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ MRH CBS-QB3 calculations w/o HR corrections H2O2 + CH3CH2CH[OH]*CH2 = 2-Butanol + HO2 @@ -7429,7 +7429,7 @@ kinetics = Arrhenius(A=(0.42,'cm^3/(mol*s)'), n=3.53, Ea=(6.52704,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ MRH CBS-QB3 calculations w/o HR corrections H2O2 + HOC[*CH2][CH3][CH3] = tert-Butanol + HO2 @@ -7452,7 +7452,7 @@ kinetics = Arrhenius(A=(1.75e+10,'cm^3/(mol*s)'), n=0, Ea=(-13.7026,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 11, shortDesc = """[8] Curran's estimation in reaction type 13, RO2 + HO2 --> RO2H + O2""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Orad_O_H;O_rad/NonDeO """, @@ -7465,7 +7465,7 @@ kinetics = Arrhenius(A=(0.1226,'cm^3/(mol*s)'), n=3.95, Ea=(51.1285,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ MRH CBS-QB3 calculations w/o HR corrections CH2O + H2C=C[*CH2][CH3] = HCO + H2C=C[CH3]2 @@ -7479,10 +7479,10 @@ The computed pre-exponential factor was divided by 2 (symmetry of CH2O), from 6.13e-02 to 3.065e-02. There are no rate coefficients for this reaction in the literature (based on MRH's limited search). - Tsang {J. Phys. Chem. Ref. Data 20 (1991) 221-273} recommends the following for the reaction of + Tsang {J. Phys. Chem. Ref. Data 20 (1991) 221-273} recommends the following for the reaction of CH2O + H2C=CH-*CH2 = HCO + H2C=CH-CH3: k(T) = 1.26e+08 * T^1.9 * exp(-18.184 kcal/mol / RT) cm3 mol-1 s-1. This rate coefficient is 25-85x faster than MRH's calculation over the range 600-2000K. - + The previous estimate by RMG for this reaction was: k(T) = 5.500e+03 * T^2.81 * exp(-5.86 kcal/mol / RT) cm3 mol-1 s-1. This rate coefficient is 80-13,000x faster than MRH's calculation over the range 600-2000K. @@ -7497,7 +7497,7 @@ kinetics = Arrhenius(A=(1.822e-06,'cm^3/(mol*s)'), n=5.11, Ea=(29.8373,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 2 to get per-H value. @@ -7520,7 +7520,7 @@ kinetics = Arrhenius(A=(2.12e-06,'cm^3/(mol*s)'), n=5.06, Ea=(20.4598,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 2 to get per-H value. @@ -7543,7 +7543,7 @@ kinetics = Arrhenius(A=(5.034e-05,'cm^3/(mol*s)'), n=4.89, Ea=(18.0749,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 6 to get per-H value. @@ -7566,7 +7566,7 @@ kinetics = Arrhenius(A=(8.64e-05,'cm^3/(mol*s)'), n=4.52, Ea=(6.10864,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 6 to get per-H value. @@ -7589,7 +7589,7 @@ kinetics = Arrhenius(A=(2.946e-05,'cm^3/(mol*s)'), n=5.07, Ea=(15.3134,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 6 to get per-H value. @@ -7612,7 +7612,7 @@ kinetics = Arrhenius(A=(3.498,'cm^3/(mol*s)'), n=3.74, Ea=(6.0668,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 6 to get per-H value. @@ -7635,7 +7635,7 @@ kinetics = Arrhenius(A=(0.0001008,'cm^3/(mol*s)'), n=4.75, Ea=(17.2799,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 3 to get per-H value. @@ -7662,7 +7662,7 @@ kinetics = Arrhenius(A=(4.92e-06,'cm^3/(mol*s)'), n=4.98, Ea=(13.3051,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 3 to get per-H value. @@ -7689,7 +7689,7 @@ kinetics = Arrhenius(A=(9.33e-06,'cm^3/(mol*s)'), n=4.97, Ea=(15.2298,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 3 to get per-H value. @@ -7712,7 +7712,7 @@ kinetics = Arrhenius(A=(0.357,'cm^3/(mol*s)'), n=3.9, Ea=(7.57304,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 3 to get per-H value. @@ -7735,7 +7735,7 @@ kinetics = Arrhenius(A=(1.926e-05,'cm^3/(mol*s)'), n=5.28, Ea=(32.5515,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 6 to get per-H value. @@ -7762,7 +7762,7 @@ kinetics = Arrhenius(A=(1.41e-05,'cm^3/(mol*s)'), n=4.83, Ea=(18.2841,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. @@ -7789,7 +7789,7 @@ kinetics = Arrhenius(A=(8.5e-06,'cm^3/(mol*s)'), n=5.01, Ea=(20.9618,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 2 to get per-H value. @@ -7812,7 +7812,7 @@ kinetics = Arrhenius(A=(0.03042,'cm^3/(mol*s)'), n=4.52, Ea=(18.4854,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 6 to get per-H value. @@ -7835,7 +7835,7 @@ kinetics = Arrhenius(A=(5.49,'cm^3/(mol*s)'), n=3.33, Ea=(2.63592,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. @@ -7862,7 +7862,7 @@ kinetics = Arrhenius(A=(9.33e-05,'cm^3/(mol*s)'), n=4.87, Ea=(14.644,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 6 to get per-H value. @@ -7885,7 +7885,7 @@ kinetics = Arrhenius(A=(0.0256,'cm^3/(mol*s)'), n=4.09, Ea=(5.48104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 2 to get per-H value. @@ -7908,7 +7908,7 @@ kinetics = Arrhenius(A=(0.000312,'cm^3/(mol*s)'), n=4.31, Ea=(14.1838,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 2 to get per-H value. @@ -7931,7 +7931,7 @@ kinetics = Arrhenius(A=(0.000485,'cm^3/(mol*s)'), n=4.37, Ea=(40.4174,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. @@ -7954,7 +7954,7 @@ kinetics = Arrhenius(A=(0.00368,'cm^3/(mol*s)'), n=4.02, Ea=(33.1373,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 2 to get per-H value. @@ -7977,7 +7977,7 @@ kinetics = Arrhenius(A=(2.08e+07,'cm^3/(mol*s)'), n=1.84, Ea=(12.6775,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. @@ -8000,7 +8000,7 @@ kinetics = Arrhenius(A=(4.512e-07,'cm^3/(mol*s)'), n=5.77, Ea=(72.2118,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 6 to get per-H value. @@ -8023,7 +8023,7 @@ kinetics = Arrhenius(A=(0.00173499,'cm^3/(mol*s)'), n=4.65, Ea=(40.9195,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 11, shortDesc = """SSM due to lack of better value ref rate rule 525""", - longDesc = + longDesc = """ This rate rules matches C=C-CH3 + HO-O* <=> C=C-CH2* + H2O2 @@ -8042,7 +8042,7 @@ kinetics = Arrhenius(A=(0.00346998,'cm^3/(mol*s)'), n=4.65, Ea=(40.9195,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 11, shortDesc = """SSM CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ SSM CBS-QB3 calculations w/RRHO . Pre-exponential was divided by 6 to get per-H value. @@ -8065,7 +8065,7 @@ kinetics = Arrhenius(A=(0.875,'cm^3/(mol*s)'), n=3.59, Ea=(-16.8615,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 11, shortDesc = """SSM due to lack of better value ref rate rule 527""", - longDesc = + longDesc = """ This rate rules matches C=C*-C + H2O2 <=> C=C-C + HO-O* @@ -8084,7 +8084,7 @@ kinetics = Arrhenius(A=(0.875,'cm^3/(mol*s)'), n=3.59, Ea=(-16.8615,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 11, shortDesc = """SSM CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ SSM CBS-QB3 calculations w/RRHO . Pre-exponential was divided by 2 to account for summetry of H2O2 The rate rule is valid in a range of temperature from 300 -2000 K. @@ -8109,7 +8109,7 @@ kinetics = Arrhenius(A=(0.000508,'cm^3/(mol*s)'), n=4.59, Ea=(29.9574,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 11, shortDesc = """SSM due to lack of better value ref rate rule 529""", - longDesc = + longDesc = """ This rate rules matches Cs-CH2-C=C + HO-O* <=> Cs-CH*-C=C + H2O2 @@ -8131,7 +8131,7 @@ kinetics = Arrhenius(A=(0.000508,'cm^3/(mol*s)'), n=4.59, Ea=(29.9574,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 11, shortDesc = """SSM CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ SSM CBS-QB3 calculations w/RRHO . Pre-exponential was divided by 2 to get per-H value. The rate rule is valid in a range of temperature from 300 -2000 K. @@ -8156,7 +8156,7 @@ kinetics = Arrhenius(A=(2,'cm^3/(mol*s)'), n=3.52, Ea=(-31.2963,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 11, shortDesc = """SSM due to lack of better value ref rate rule 531""", - longDesc = + longDesc = """ This rate rules matches C-HC=CH* + H2O2 <=> C-HC=CH2 + HO=O* @@ -8175,7 +8175,7 @@ kinetics = Arrhenius(A=(2,'cm^3/(mol*s)'), n=3.52, Ea=(-31.2963,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 11, shortDesc = """SSM CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ SSM CBS-QB3 calculations w/RRHO . Pre-exponential was divided by 2 to account for summetry of H2O2 The rate rule is valid in a range of temperature from 300 -2000 K. @@ -8200,7 +8200,7 @@ kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)','+|-',1.6e+12), n=0, Ea=(4.3932,'kJ/mol'), T0=(1,'K'), Tmin=(294,'K'), Tmax=(376,'K')), rank = 10, shortDesc = """Matsugi et al 10.1021/jp1012494""", - longDesc = + longDesc = """ For CH4 + C2 = CH3 + C2H @@ -8214,13 +8214,13 @@ rates are plotted but the expression is not reported. k = (10.0 +- 2.1)E-11 exp[-(4.4+-0.5 kJ mol)/RT] cm3 molecule-1 s-1 -which gives +which gives A = 6e13+-1.3e13 cm3/mole/s n = 0 Ea = 1.05+-0.12 kcal/mol The degeneracy of this reaction is 8 though, so per-site A is: A = 7.5e12+-1.6e12 - + (See also doi:10.1063/1.3480395 for reactions of C2, but that may be the wrong electronic state.) Converted to training reaction from rate rule: C_methane;C2b @@ -8234,7 +8234,7 @@ kinetics = Arrhenius(A=(0.0699,'cm^3/(mol*s)','*|/',3), n=3.75, Ea=(117.985,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """MHS CBS-QB3 w/1dHR calculations""", - longDesc = + longDesc = """ Exact reaction: HOOH + *O-CH=CH-C2H5 <=> HO-CH=CH-C2H5 + HOO* Rxn family nodes: H2O2 + InChI=1/C4H7O/c1-2-3-4-5/h3-4H,2H2,1H3 @@ -8264,7 +8264,7 @@ kinetics = Arrhenius(A=(0.0699,'cm^3/(mol*s)','*|/',3), n=3.75, Ea=(117.985,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """MHS CBS-QB3 w/1dHR calculations, see node 534.""", - longDesc = + longDesc = """ Rxn family nodes: H2O2 + O_rad/OneDeC @@ -8282,7 +8282,7 @@ kinetics = Arrhenius(A=(0.184,'cm^3/(mol*s)','*|/',3), n=3.96, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """MHS CBS-QB3 w/1dHR calculations""", - longDesc = + longDesc = """ Exact reaction: HOOH + *O-O-CH3 <=> HO-O-CH3 + HOO* Rxn family nodes: H2O2 + OOCH3 @@ -8312,7 +8312,7 @@ kinetics = Arrhenius(A=(0.01482,'cm^3/(mol*s)','*|/',3), n=4.313, Ea=(33.5389,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """MRH CBS-QB3 calculations, w/1dHR corrections""", - longDesc = + longDesc = """ MRH CBS-QB3 calculations w/1d hindered rotor corrections Exact reaction: CH3CH2CH=CH2 + OOCH3 = HOOCH3 + CH3CHCH=CH2 @@ -8352,7 +8352,7 @@ kinetics = Arrhenius(A=(0.0702,'cm^3/(mol*s)','*|/',3), n=4.22, Ea=(45.773,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """MHS CBS-QB3 w/1dHR calculations""", - longDesc = + longDesc = """ MHS CBS-QB3 calculations w/1d hindered rotor corrections Exact reaction: *CH2-CH=CH2 + H2O2 = CH3-CH=CH2 + HO2 @@ -8382,7 +8382,7 @@ kinetics = Arrhenius(A=(0.000191,'cm^3/(mol*s)','*|/',3), n=4.25, Ea=(3.38904,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """MHS CBS-QB3 w/o 1dHR calculations""", - longDesc = + longDesc = """ MHS CBS-QB3 calculations without 1d hindered rotor correction (due to presence of hydrogen bond interactions) Exact reaction: HO2 + CH3-CH2-CH2-CH=O = H2O2 + CH3-CH2-CH2-C*=O @@ -8405,7 +8405,7 @@ kinetics = Arrhenius(A=(1.26e+13,'cm^3/(mol*s)'), n=0, Ea=(10.8366,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1000,'K')), rank = 6, shortDesc = """Tully et al. experimental data (changed to per H)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cb;O_pri_rad """, @@ -8418,7 +8418,7 @@ kinetics = Arrhenius(A=(3.96e+11,'cm^3/(mol*s)'), n=0, Ea=(58.9107,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(1000,'K')), rank = 6, shortDesc = """Baulch et al. literature review (value for HO2 + toluene) (changed to per H)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cb;O_rad/NonDeO """, @@ -8431,7 +8431,7 @@ kinetics = Arrhenius(A=(2.66e+11,'cm^3/(mol*s)'), n=0, Ea=(47.2792,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(1000,'K')), rank = 11, shortDesc = """Baulch et al. literature review (value for HO2 + ethylbenzene) (changed to per H)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbCs;O_rad/NonDeO """, @@ -8444,7 +8444,7 @@ kinetics = Arrhenius(A=(1.33e+11,'cm^3/(mol*s)'), n=0, Ea=(47.2792,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(1000,'K')), rank = 11, shortDesc = """Baulch et al. literature review (value for HO2 + ethylbenzene) (changed to per H)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cb;O_rad/NonDeO """, @@ -8457,7 +8457,7 @@ kinetics = Arrhenius(A=(3.6e+12,'cm^3/(mol*s)'), n=0, Ea=(166.147,'kJ/mol'), T0=(1,'K'), Tmin=(700,'K'), Tmax=(1200,'K')), rank = 6, shortDesc = """Baulch et al. literature review (value for HO2 + toluene entered here) (changed to per H)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cb;O2b """, @@ -8470,7 +8470,7 @@ kinetics = Arrhenius(A=(2.4e+12,'cm^3/(mol*s)'), n=0, Ea=(166.147,'kJ/mol'), T0=(1,'K'), Tmin=(700,'K'), Tmax=(1200,'K')), rank = 11, shortDesc = """Baulch et al. literature review (value for HO2 + toluene entered here) (changed to per H)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbCs;O2b """, @@ -8483,7 +8483,7 @@ kinetics = Arrhenius(A=(1.2e+12,'cm^3/(mol*s)'), n=0, Ea=(166.147,'kJ/mol'), T0=(1,'K'), Tmin=(700,'K'), Tmax=(1200,'K')), rank = 11, shortDesc = """Baulch et al. literature review (value for HO2 + toluene entered here) (changed to per H)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cb;O2b """, @@ -8496,7 +8496,7 @@ kinetics = Arrhenius(A=(2.51e-11,'cm^3/(mol*s)'), n=6.77, Ea=(-35.9824,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1000,'K')), rank = 11, shortDesc = """[AJ]Assumed to be same as for ROOH_sec""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: ROOH_pri;C_rad/H/NonDeC """, @@ -8509,7 +8509,7 @@ kinetics = Arrhenius(A=(2.51e-11,'cm^3/(mol*s)'), n=6.77, Ea=(-35.9824,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1000,'K')), rank = 6, shortDesc = """[AJ]CBS-QB3 calculations with 1DHR corrections, reverse rates computed using DFT_QCI_thermo""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: ROOH_sec;C_rad/H/NonDeC """, @@ -8522,7 +8522,7 @@ kinetics = Arrhenius(A=(2.51e-11,'cm^3/(mol*s)'), n=6.77, Ea=(-35.9824,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1000,'K')), rank = 11, shortDesc = """[AJ]Assumed to be same as for C_rad/H/NonDeC""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: ROOH_pri;C_rad/H2/Cs """, @@ -8535,7 +8535,7 @@ kinetics = Arrhenius(A=(2.51e-11,'cm^3/(mol*s)'), n=6.77, Ea=(-35.9824,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1000,'K')), rank = 11, shortDesc = """[AJ]Assumed to be same as for C_rad/H/NonDeC""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: ROOH_sec;C_rad/H2/Cs """, @@ -8548,7 +8548,7 @@ kinetics = Arrhenius(A=(5.066e-14,'cm^3/(mol*s)'), n=7.18, Ea=(-22.0497,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1000,'K')), rank = 11, shortDesc = """[AJ] Assumed to be same as for ROOH_sec""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: ROOH_pri;C_rad/OOH/Cs/Cs """, @@ -8561,7 +8561,7 @@ kinetics = Arrhenius(A=(5.066e-14,'cm^3/(mol*s)'), n=7.18, Ea=(-22.0497,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1000,'K')), rank = 6, shortDesc = """[AJ] CBS-QB3 calculations with 1DHR corrections""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: ROOH_sec;C_rad/OOH/Cs/Cs """, @@ -8574,7 +8574,7 @@ kinetics = Arrhenius(A=(0.0009569,'cm^3/(mol*s)'), n=4.45, Ea=(177.164,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1000,'K')), rank = 11, shortDesc = """[AJ] Assumed to be same as for ROOH_sec""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: ROOH_pri;CO_rad/NonDe """, @@ -8587,7 +8587,7 @@ kinetics = Arrhenius(A=(0.0009569,'cm^3/(mol*s)'), n=4.45, Ea=(177.164,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1000,'K')), rank = 6, shortDesc = """[AJ] CBS-QB3 calculations with 1DHR corrections""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: ROOH_sec;CO_rad/NonDe """, @@ -8600,7 +8600,7 @@ kinetics = Arrhenius(A=(1.73e-10,'cm^3/(mol*s)'), n=6.3, Ea=(-8.95376,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1000,'K')), rank = 11, shortDesc = """[AJ] Assumed to be same as for ROOH_sec""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: ROOH_pri;C_rad/H/CO/Cs """, @@ -8613,7 +8613,7 @@ kinetics = Arrhenius(A=(1.73e-10,'cm^3/(mol*s)'), n=6.3, Ea=(-8.95376,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1000,'K')), rank = 11, shortDesc = """[AJ] Assumed to be same as for C_rad/H2/CO""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: ROOH_sec;C_rad/H/CO/Cs """, @@ -8626,7 +8626,7 @@ kinetics = Arrhenius(A=(1.73e-10,'cm^3/(mol*s)'), n=6.3, Ea=(-8.95376,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1000,'K')), rank = 11, shortDesc = """[AJ] Assumed to be same as for ROOH_sec""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: ROOH_pri;C_rad/H2/CO """, @@ -8639,7 +8639,7 @@ kinetics = Arrhenius(A=(1.73e-10,'cm^3/(mol*s)'), n=6.3, Ea=(-8.95376,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1000,'K')), rank = 6, shortDesc = """[AJ] CBS-QB3 calculations with 1DHR corrections""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: ROOH_sec;C_rad/H2/CO """, @@ -8652,7 +8652,7 @@ kinetics = Arrhenius(A=(4.36e-10,'cm^3/(mol*s)'), n=4.56, Ea=(89.9142,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, shortDesc = """CAC CBS-QB3 calc, 1dhr""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/H/CsS """, @@ -8665,7 +8665,7 @@ kinetics = Arrhenius(A=(0.377,'cm^3/(mol*s)'), n=3.63, Ea=(77.4877,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, shortDesc = """CAC CBS-QB3 calc, 1dhr""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/H2/Cs """, @@ -8678,7 +8678,7 @@ kinetics = Arrhenius(A=(192.2,'cm^3/(mol*s)'), n=3.34, Ea=(-1.12968,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, shortDesc = """CAC CBS-QB3 1dhr""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSCs;S_pri_rad """, @@ -8691,7 +8691,7 @@ kinetics = Arrhenius(A=(24.2,'cm^3/(mol*s)'), n=3.35, Ea=(27.8236,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, shortDesc = """CAC CBS-QB3 1dhr""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSCs;Cs_rad """, @@ -8704,7 +8704,7 @@ kinetics = Arrhenius(A=(0.0376,'cm^3/(mol*s)'), n=4.57, Ea=(16.987,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """CAC CBS-QB3, HO approx""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdS;S_rad/NonDeC """, @@ -8717,7 +8717,7 @@ kinetics = Arrhenius(A=(1353,'cm^3/(mol*s)'), n=3.2, Ea=(14.6022,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """Jodkowski et al. [100] ab initio calculations. added by Greg Magoon 08/25/09""", - longDesc = + longDesc = """ [100] Jodkowski, J.T.; Rauez, M.-T.; Rayez, J.-C. J. Phys. Chem. A. 1999, 103, 3750. @@ -8738,7 +8738,7 @@ kinetics = Arrhenius(A=(2.35e-06,'cm^3/(mol*s)'), n=4.84, Ea=(17.8657,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. @@ -8765,7 +8765,7 @@ kinetics = Arrhenius(A=(395,'cm^3/(mol*s)'), n=3.17, Ea=(2.5104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeC;CS_pri_rad """, @@ -8778,7 +8778,7 @@ kinetics = Arrhenius(A=(166400,'cm^3/(mol*s)'), n=2.3, Ea=(-0.4184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS_pri;C_methyl """, @@ -8791,7 +8791,7 @@ kinetics = Arrhenius(A=(1.26e+08,'cm^3/(mol*s)'), n=1.71, Ea=(-2.80328,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, shortDesc = """CAC calculation CBS-QB3 1dhr, F12a energy""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S_pri;O_pri_rad """, @@ -8804,7 +8804,7 @@ kinetics = Arrhenius(A=(203000,'cm^3/(mol*s)'), n=2.41, Ea=(-17.531,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, shortDesc = """CAC calculation CBS-QB3 1dhr, F12a energy""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeC;O_pri_rad """, @@ -8817,7 +8817,7 @@ kinetics = Arrhenius(A=(1.32e+06,'cm^3/(mol*s)'), n=2.09, Ea=(-1.96648,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, shortDesc = """CAC calculation CBS-QB3 1dhr, F12a energy""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeC;O_rad/NonDeC """, @@ -8830,7 +8830,7 @@ kinetics = Arrhenius(A=(41800,'cm^3/(mol*s)'), n=2.44, Ea=(4.97896,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, shortDesc = """CAC calculation CBS-QB3 1dhr, F12a energy""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S_pri;O_rad/NonDeC """, @@ -8843,7 +8843,7 @@ kinetics = Arrhenius(A=(0.000194,'cm^3/(mol*s)'), n=4.68, Ea=(26.401,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, shortDesc = """CAC calculation CBS-QB3 1dhr, F12a energy""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CO/H/NonDe;C_rad/H/CsS """, @@ -8856,7 +8856,7 @@ kinetics = Arrhenius(A=(0.512,'cm^3/(mol*s)'), n=3.74, Ea=(15.5645,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """CAC calculation CBS-QB3 1dhr""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CsOS;Cs_rad """, @@ -8869,7 +8869,7 @@ kinetics = Arrhenius(A=(1.34,'cm^3/(mol*s)'), n=3.51, Ea=(-3.5564,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, shortDesc = """CAC calculation CBS-QB3 1dhr, F12a energy""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/CO;Cs_rad """, @@ -8882,7 +8882,7 @@ kinetics = Arrhenius(A=(111000,'cm^3/(mol*s)'), n=2.47, Ea=(24.9366,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """CAC calculation CBS-QB3 1dhr, F12a energy""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CsOS;S_pri_rad """, @@ -8895,7 +8895,7 @@ kinetics = Arrhenius(A=(11900,'cm^3/(mol*s)'), n=2.9, Ea=(0.75312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """CAC calculation CBS-QB3 1dhr, F12a energy""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CO/H/NonDe;S_pri_rad """, @@ -8908,7 +8908,7 @@ kinetics = Arrhenius(A=(0.0204,'cm^3/(mol*s)'), n=4.42, Ea=(27.8236,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """CAC calculation CBS-QB3 1dhr, F12a energy""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: O/H/OneDe;S_pri_rad """, @@ -8921,7 +8921,7 @@ kinetics = Arrhenius(A=(2.95e-06,'cm^3/(mol*s)'), n=5.63, Ea=(49.162,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """CAC calculation CBS-QB3 1dhr, F12a energy""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: O/H/OneDe;S_rad/NonDeC """, @@ -8934,7 +8934,7 @@ kinetics = Arrhenius(A=(5.52e+06,'cm^3/(mol*s)'), n=1.94, Ea=(21.1707,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C_pri;NH2_rad """, @@ -8947,7 +8947,7 @@ kinetics = Arrhenius(A=(0.1016,'cm^3/(mol*s)'), n=4.24, Ea=(55.1451,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;C_methyl """, @@ -8960,7 +8960,7 @@ kinetics = Arrhenius(A=(1.84e+06,'cm^3/(mol*s)'), n=1.94, Ea=(23.6919,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """Dean and Bozzelli chapter 2, estimation same as C_pri;NH2_rad""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C_sec;NH2_rad """, @@ -8973,7 +8973,7 @@ kinetics = Arrhenius(A=(0.01176,'cm^3/(mol*s)'), n=4.24, Ea=(38.451,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;C_rad/H2/Cs """, @@ -8986,7 +8986,7 @@ kinetics = Arrhenius(A=(920000,'cm^3/(mol*s)'), n=1.94, Ea=(24.7312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """Dean and Bozzelli chapter 2, estimation same as C_pri;NH2_rad""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C_ter;NH2_rad """, @@ -8999,7 +8999,7 @@ kinetics = Arrhenius(A=(0.01768,'cm^3/(mol*s)'), n=4.24, Ea=(30.5432,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;C_rad/H/NonDeC """, @@ -9012,7 +9012,7 @@ kinetics = Arrhenius(A=(7.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(48.8667,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: N3s_H;H_rad """, @@ -9025,7 +9025,7 @@ kinetics = Arrhenius(A=(0.00528,'cm^3/(mol*s)'), n=4.24, Ea=(28.8696,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;C_rad/Cs3 """, @@ -9038,7 +9038,7 @@ kinetics = Arrhenius(A=(5.1e+08,'cm^3/(mol*s)'), n=1.5, Ea=(116.662,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: N3s_H;O_atom_triplet """, @@ -9051,7 +9051,7 @@ kinetics = Arrhenius(A=(0.2016,'cm^3/(mol*s)'), n=4.24, Ea=(92.4246,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;C_rad/H2/Cd """, @@ -9064,7 +9064,7 @@ kinetics = Arrhenius(A=(3.6e+06,'cm^3/(mol*s)'), n=2, Ea=(109.424,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: N3s_H;O_pri_rad """, @@ -9077,7 +9077,7 @@ kinetics = Arrhenius(A=(0.04536,'cm^3/(mol*s)'), n=4.24, Ea=(80.542,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;C_rad/H/CdCs """, @@ -9090,7 +9090,7 @@ kinetics = Arrhenius(A=(2.43e+06,'cm^3/(mol*s)'), n=1.87, Ea=(86.9142,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: N3s_H;C_methyl """, @@ -9103,7 +9103,7 @@ kinetics = Arrhenius(A=(0.007048,'cm^3/(mol*s)'), n=4.24, Ea=(76.0233,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;C_rad/CdCs2 """, @@ -9116,7 +9116,7 @@ kinetics = Arrhenius(A=(0.152,'cm^3/(mol*s)'), n=4.24, Ea=(118.742,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;C_rad/H/CdCd """, @@ -9129,7 +9129,7 @@ kinetics = Arrhenius(A=(0.007688,'cm^3/(mol*s)'), n=4.24, Ea=(103.763,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;C_rad/CdCdCs """, @@ -9142,7 +9142,7 @@ kinetics = Arrhenius(A=(0.046,'cm^3/(mol*s)'), n=4.24, Ea=(87.4038,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;C_rad/H2/Ct """, @@ -9155,7 +9155,7 @@ kinetics = Arrhenius(A=(0.01088,'cm^3/(mol*s)'), n=4.24, Ea=(74.5589,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;C_rad/H/CtCs """, @@ -9168,7 +9168,7 @@ kinetics = Arrhenius(A=(0.004392,'cm^3/(mol*s)'), n=4.24, Ea=(72.425,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;C_rad/CtCs2 """, @@ -9181,7 +9181,7 @@ kinetics = Arrhenius(A=(0.04616,'cm^3/(mol*s)'), n=4.24, Ea=(79.496,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;C_rad/H/CtCt """, @@ -9194,7 +9194,7 @@ kinetics = Arrhenius(A=(0.001288,'cm^3/(mol*s)'), n=4.24, Ea=(82.4248,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;C_rad/CtCtCs """, @@ -9207,7 +9207,7 @@ kinetics = Arrhenius(A=(0.0984,'cm^3/(mol*s)'), n=4.24, Ea=(81.5964,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;C_rad/H2/Cb """, @@ -9220,7 +9220,7 @@ kinetics = Arrhenius(A=(0.02888,'cm^3/(mol*s)'), n=4.24, Ea=(70.651,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;C_rad/H/CbCs """, @@ -9233,7 +9233,7 @@ kinetics = Arrhenius(A=(0.0007816,'cm^3/(mol*s)'), n=4.24, Ea=(72.2577,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;C_rad/CbCs2 """, @@ -9246,7 +9246,7 @@ kinetics = Arrhenius(A=(0.0952,'cm^3/(mol*s)'), n=4.24, Ea=(5.0208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;Cd_pri_rad """, @@ -9259,7 +9259,7 @@ kinetics = Arrhenius(A=(0.05376,'cm^3/(mol*s)'), n=4.24, Ea=(7.1128,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;Cd_rad/NonDeC """, @@ -9272,7 +9272,7 @@ kinetics = Arrhenius(A=(0.04512,'cm^3/(mol*s)'), n=4.24, Ea=(37.2376,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;Cd_rad/Cd """, @@ -9285,7 +9285,7 @@ kinetics = Arrhenius(A=(0.1136,'cm^3/(mol*s)'), n=4.24, Ea=(-6.276,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;Cb_rad """, @@ -9298,7 +9298,7 @@ kinetics = Arrhenius(A=(0.00968,'cm^3/(mol*s)'), n=4.24, Ea=(25.9408,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;Cd_rad/Ct """, @@ -9311,7 +9311,7 @@ kinetics = Arrhenius(A=(0.0366,'cm^3/(mol*s)'), n=4.24, Ea=(77.8642,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;C_methyl """, @@ -9324,7 +9324,7 @@ kinetics = Arrhenius(A=(0.0032,'cm^3/(mol*s)'), n=4.24, Ea=(61.1701,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;C_rad/H2/Cs """, @@ -9337,7 +9337,7 @@ kinetics = Arrhenius(A=(0.00362,'cm^3/(mol*s)'), n=4.24, Ea=(50.208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;C_rad/H/NonDeC """, @@ -9350,7 +9350,7 @@ kinetics = Arrhenius(A=(0.000816,'cm^3/(mol*s)'), n=4.24, Ea=(45.6893,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;C_rad/Cs3 """, @@ -9363,7 +9363,7 @@ kinetics = Arrhenius(A=(0.05,'cm^3/(mol*s)'), n=4.24, Ea=(115.144,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;C_rad/H2/Cd """, @@ -9376,7 +9376,7 @@ kinetics = Arrhenius(A=(0.00848,'cm^3/(mol*s)'), n=4.24, Ea=(103.261,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;C_rad/H/CdCs """, @@ -9389,7 +9389,7 @@ kinetics = Arrhenius(A=(0.000996,'cm^3/(mol*s)'), n=4.24, Ea=(98.7424,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;C_rad/CdCs2 """, @@ -9402,7 +9402,7 @@ kinetics = Arrhenius(A=(0.026,'cm^3/(mol*s)'), n=4.24, Ea=(141.461,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;C_rad/H/CdCd """, @@ -9415,7 +9415,7 @@ kinetics = Arrhenius(A=(0.00099,'cm^3/(mol*s)'), n=4.24, Ea=(103.345,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;C_rad/CdCdCs """, @@ -9428,7 +9428,7 @@ kinetics = Arrhenius(A=(0.0114,'cm^3/(mol*s)'), n=4.24, Ea=(110.123,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;C_rad/H2/Ct """, @@ -9441,7 +9441,7 @@ kinetics = Arrhenius(A=(0.00204,'cm^3/(mol*s)'), n=4.24, Ea=(97.278,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;C_rad/H/CtCs """, @@ -9454,7 +9454,7 @@ kinetics = Arrhenius(A=(0.00062,'cm^3/(mol*s)'), n=4.24, Ea=(95.1442,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;C_rad/CtCs2 """, @@ -9467,7 +9467,7 @@ kinetics = Arrhenius(A=(0.00788,'cm^3/(mol*s)'), n=4.24, Ea=(79.496,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;C_rad/H/CtCt """, @@ -9480,7 +9480,7 @@ kinetics = Arrhenius(A=(0.0001664,'cm^3/(mol*s)'), n=4.24, Ea=(81.588,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;C_rad/CtCtCs """, @@ -9493,7 +9493,7 @@ kinetics = Arrhenius(A=(0.0244,'cm^3/(mol*s)'), n=4.24, Ea=(104.315,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;C_rad/H2/Cb """, @@ -9506,7 +9506,7 @@ kinetics = Arrhenius(A=(0.0054,'cm^3/(mol*s)'), n=4.24, Ea=(93.3701,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;C_rad/H/CbCs """, @@ -9519,7 +9519,7 @@ kinetics = Arrhenius(A=(0.0001104,'cm^3/(mol*s)'), n=4.24, Ea=(94.9768,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;C_rad/CbCs2 """, @@ -9532,7 +9532,7 @@ kinetics = Arrhenius(A=(0.0344,'cm^3/(mol*s)'), n=4.24, Ea=(13.8072,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;Cd_pri_rad """, @@ -9545,7 +9545,7 @@ kinetics = Arrhenius(A=(0.0146,'cm^3/(mol*s)'), n=4.24, Ea=(14.644,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;Cd_rad/NonDeC """, @@ -9558,7 +9558,7 @@ kinetics = Arrhenius(A=(0.01626,'cm^3/(mol*s)'), n=4.24, Ea=(45.6056,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;Cd_rad/Cd """, @@ -9571,7 +9571,7 @@ kinetics = Arrhenius(A=(0.041,'cm^3/(mol*s)'), n=4.24, Ea=(2.092,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;Cb_rad """, @@ -9584,7 +9584,7 @@ kinetics = Arrhenius(A=(0.00348,'cm^3/(mol*s)'), n=4.24, Ea=(34.3088,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;Cd_rad/Ct """, @@ -9597,7 +9597,7 @@ kinetics = Arrhenius(A=(0.01452,'cm^3/(mol*s)'), n=4.24, Ea=(32.6352,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;C_methyl """, @@ -9610,7 +9610,7 @@ kinetics = Arrhenius(A=(0.001684,'cm^3/(mol*s)'), n=4.24, Ea=(36.8192,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;C_rad/H2/Cs """, @@ -9623,7 +9623,7 @@ kinetics = Arrhenius(A=(0.00254,'cm^3/(mol*s)'), n=4.24, Ea=(38.9112,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;C_rad/H/NonDeC """, @@ -9636,7 +9636,7 @@ kinetics = Arrhenius(A=(0.000756,'cm^3/(mol*s)'), n=4.24, Ea=(37.2376,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;C_rad/Cs3 """, @@ -9649,7 +9649,7 @@ kinetics = Arrhenius(A=(0.02896,'cm^3/(mol*s)'), n=4.24, Ea=(77.8224,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;C_rad/H2/Cd """, @@ -9662,7 +9662,7 @@ kinetics = Arrhenius(A=(0.0065,'cm^3/(mol*s)'), n=4.24, Ea=(83.68,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;C_rad/H/CdCs """, @@ -9675,7 +9675,7 @@ kinetics = Arrhenius(A=(0.00101,'cm^3/(mol*s)'), n=4.24, Ea=(84.0984,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;C_rad/CdCs2 """, @@ -9688,7 +9688,7 @@ kinetics = Arrhenius(A=(0.0218,'cm^3/(mol*s)'), n=4.24, Ea=(111.713,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;C_rad/H/CdCd """, @@ -9701,7 +9701,7 @@ kinetics = Arrhenius(A=(0.0011,'cm^3/(mol*s)'), n=4.24, Ea=(112.131,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;C_rad/CdCdCs """, @@ -9714,7 +9714,7 @@ kinetics = Arrhenius(A=(0.00658,'cm^3/(mol*s)'), n=4.24, Ea=(62.3416,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;C_rad/H2/Ct """, @@ -9727,7 +9727,7 @@ kinetics = Arrhenius(A=(0.001558,'cm^3/(mol*s)'), n=4.24, Ea=(66.944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;C_rad/H/CtCs """, @@ -9740,7 +9740,7 @@ kinetics = Arrhenius(A=(0.000628,'cm^3/(mol*s)'), n=4.24, Ea=(69.036,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;C_rad/CtCs2 """, @@ -9753,7 +9753,7 @@ kinetics = Arrhenius(A=(0.00662,'cm^3/(mol*s)'), n=4.24, Ea=(87.864,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;C_rad/H/CtCt """, @@ -9766,7 +9766,7 @@ kinetics = Arrhenius(A=(0.000185,'cm^3/(mol*s)'), n=4.24, Ea=(90.3744,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;C_rad/CtCtCs """, @@ -9779,7 +9779,7 @@ kinetics = Arrhenius(A=(0.01412,'cm^3/(mol*s)'), n=4.24, Ea=(69.036,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;C_rad/H2/Cb """, @@ -9792,7 +9792,7 @@ kinetics = Arrhenius(A=(0.00412,'cm^3/(mol*s)'), n=4.24, Ea=(71.128,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;C_rad/H/CbCs """, @@ -9805,7 +9805,7 @@ kinetics = Arrhenius(A=(0.000112,'cm^3/(mol*s)'), n=4.24, Ea=(67.7808,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;C_rad/CbCs2 """, @@ -9818,7 +9818,7 @@ kinetics = Arrhenius(A=(0.01368,'cm^3/(mol*s)'), n=4.24, Ea=(13.3888,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;Cd_pri_rad """, @@ -9831,7 +9831,7 @@ kinetics = Arrhenius(A=(0.0077,'cm^3/(mol*s)'), n=4.24, Ea=(15.4808,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;Cd_rad/NonDeC """, @@ -9844,7 +9844,7 @@ kinetics = Arrhenius(A=(0.00646,'cm^3/(mol*s)'), n=4.24, Ea=(45.6056,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;Cd_rad/Cd """, @@ -9857,7 +9857,7 @@ kinetics = Arrhenius(A=(0.01626,'cm^3/(mol*s)'), n=4.24, Ea=(2.092,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;Cb_rad """, @@ -9870,7 +9870,7 @@ kinetics = Arrhenius(A=(0.001386,'cm^3/(mol*s)'), n=4.24, Ea=(34.3088,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;Cd_rad/Ct """, @@ -9883,7 +9883,7 @@ kinetics = Arrhenius(A=(0.0133,'cm^3/(mol*s)'), n=4.24, Ea=(28.8278,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;C_methyl """, @@ -9896,7 +9896,7 @@ kinetics = Arrhenius(A=(0.001164,'cm^3/(mol*s)'), n=4.24, Ea=(25.9408,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;C_rad/H2/Cs """, @@ -9909,7 +9909,7 @@ kinetics = Arrhenius(A=(0.00132,'cm^3/(mol*s)'), n=4.24, Ea=(26.7776,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;C_rad/H/NonDeC """, @@ -9922,7 +9922,7 @@ kinetics = Arrhenius(A=(0.000298,'cm^3/(mol*s)'), n=4.24, Ea=(24.6856,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;C_rad/Cs3 """, @@ -9935,7 +9935,7 @@ kinetics = Arrhenius(A=(0.01828,'cm^3/(mol*s)'), n=4.24, Ea=(66.1072,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;C_rad/H2/Cd """, @@ -9948,7 +9948,7 @@ kinetics = Arrhenius(A=(0.00308,'cm^3/(mol*s)'), n=4.24, Ea=(68.6176,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;C_rad/H/CdCs """, @@ -9961,7 +9961,7 @@ kinetics = Arrhenius(A=(0.000362,'cm^3/(mol*s)'), n=4.24, Ea=(68.1992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;C_rad/CdCs2 """, @@ -9974,7 +9974,7 @@ kinetics = Arrhenius(A=(0.00946,'cm^3/(mol*s)'), n=4.24, Ea=(93.3032,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;C_rad/H/CdCd """, @@ -9987,7 +9987,7 @@ kinetics = Arrhenius(A=(0.00036,'cm^3/(mol*s)'), n=4.24, Ea=(92.8848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;C_rad/CdCdCs """, @@ -10000,7 +10000,7 @@ kinetics = Arrhenius(A=(0.00416,'cm^3/(mol*s)'), n=4.24, Ea=(61.0864,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;C_rad/H2/Ct """, @@ -10013,7 +10013,7 @@ kinetics = Arrhenius(A=(0.000742,'cm^3/(mol*s)'), n=4.24, Ea=(51.8816,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;C_rad/H/CtCs """, @@ -10026,7 +10026,7 @@ kinetics = Arrhenius(A=(0.000226,'cm^3/(mol*s)'), n=4.24, Ea=(53.1368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;C_rad/CtCs2 """, @@ -10039,7 +10039,7 @@ kinetics = Arrhenius(A=(0.00288,'cm^3/(mol*s)'), n=4.24, Ea=(69.4544,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;C_rad/H/CtCt """, @@ -10052,7 +10052,7 @@ kinetics = Arrhenius(A=(6.06e-05,'cm^3/(mol*s)'), n=4.24, Ea=(71.128,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;C_rad/CtCtCs """, @@ -10065,7 +10065,7 @@ kinetics = Arrhenius(A=(0.00892,'cm^3/(mol*s)'), n=4.24, Ea=(55.279,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;C_rad/H2/Cb """, @@ -10078,7 +10078,7 @@ kinetics = Arrhenius(A=(0.001966,'cm^3/(mol*s)'), n=4.24, Ea=(56.0656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;C_rad/H/CbCs """, @@ -10091,7 +10091,7 @@ kinetics = Arrhenius(A=(4.02e-05,'cm^3/(mol*s)'), n=4.24, Ea=(51.8816,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;C_rad/CbCs2 """, @@ -10104,7 +10104,7 @@ kinetics = Arrhenius(A=(0.01254,'cm^3/(mol*s)'), n=4.24, Ea=(3.3472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;Cd_pri_rad """, @@ -10117,7 +10117,7 @@ kinetics = Arrhenius(A=(0.00532,'cm^3/(mol*s)'), n=4.24, Ea=(4.184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;Cd_rad/NonDeC """, @@ -10130,7 +10130,7 @@ kinetics = Arrhenius(A=(0.00592,'cm^3/(mol*s)'), n=4.24, Ea=(35.564,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;Cd_rad/Cd """, @@ -10143,7 +10143,7 @@ kinetics = Arrhenius(A=(0.0149,'cm^3/(mol*s)'), n=4.24, Ea=(-7.9496,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;Cb_rad """, @@ -10156,7 +10156,7 @@ kinetics = Arrhenius(A=(0.00127,'cm^3/(mol*s)'), n=4.24, Ea=(23.8488,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;Cd_rad/Ct """, @@ -10169,7 +10169,7 @@ kinetics = Arrhenius(A=(0.0416,'cm^3/(mol*s)'), n=4.24, Ea=(27.6562,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;C_methyl """, @@ -10182,7 +10182,7 @@ kinetics = Arrhenius(A=(0.00484,'cm^3/(mol*s)'), n=4.24, Ea=(30.5432,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;C_rad/H2/Cs """, @@ -10195,7 +10195,7 @@ kinetics = Arrhenius(A=(0.00728,'cm^3/(mol*s)'), n=4.24, Ea=(32.2168,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;C_rad/H/NonDeC """, @@ -10208,7 +10208,7 @@ kinetics = Arrhenius(A=(0.002172,'cm^3/(mol*s)'), n=4.24, Ea=(30.9616,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;C_rad/Cs3 """, @@ -10221,7 +10221,7 @@ kinetics = Arrhenius(A=(0.0832,'cm^3/(mol*s)'), n=4.24, Ea=(71.5464,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;C_rad/H2/Cd """, @@ -10234,7 +10234,7 @@ kinetics = Arrhenius(A=(0.01864,'cm^3/(mol*s)'), n=4.24, Ea=(77.404,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;C_rad/H/CdCs """, @@ -10247,7 +10247,7 @@ kinetics = Arrhenius(A=(0.002896,'cm^3/(mol*s)'), n=4.24, Ea=(77.8224,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;C_rad/CdCs2 """, @@ -10260,7 +10260,7 @@ kinetics = Arrhenius(A=(0.0624,'cm^3/(mol*s)'), n=4.24, Ea=(105.437,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;C_rad/H/CdCd """, @@ -10273,7 +10273,7 @@ kinetics = Arrhenius(A=(0.003156,'cm^3/(mol*s)'), n=4.24, Ea=(105.855,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;C_rad/CdCdCs """, @@ -10286,7 +10286,7 @@ kinetics = Arrhenius(A=(0.01888,'cm^3/(mol*s)'), n=4.24, Ea=(59.9149,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;C_rad/H2/Ct """, @@ -10299,7 +10299,7 @@ kinetics = Arrhenius(A=(0.00448,'cm^3/(mol*s)'), n=4.24, Ea=(60.668,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;C_rad/H/CtCs """, @@ -10312,7 +10312,7 @@ kinetics = Arrhenius(A=(0.001804,'cm^3/(mol*s)'), n=4.24, Ea=(62.76,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;C_rad/CtCs2 """, @@ -10325,7 +10325,7 @@ kinetics = Arrhenius(A=(0.01896,'cm^3/(mol*s)'), n=4.24, Ea=(81.588,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;C_rad/H/CtCt """, @@ -10338,7 +10338,7 @@ kinetics = Arrhenius(A=(0.000532,'cm^3/(mol*s)'), n=4.24, Ea=(84.0984,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;C_rad/CtCtCs """, @@ -10351,7 +10351,7 @@ kinetics = Arrhenius(A=(0.0404,'cm^3/(mol*s)'), n=4.24, Ea=(62.76,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;C_rad/H2/Cb """, @@ -10364,7 +10364,7 @@ kinetics = Arrhenius(A=(0.01184,'cm^3/(mol*s)'), n=4.24, Ea=(64.4336,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;C_rad/H/CbCs """, @@ -10377,7 +10377,7 @@ kinetics = Arrhenius(A=(0.0003212,'cm^3/(mol*s)'), n=4.24, Ea=(61.5048,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;C_rad/CbCs2 """, @@ -10390,7 +10390,7 @@ kinetics = Arrhenius(A=(0.03924,'cm^3/(mol*s)'), n=4.24, Ea=(7.1128,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;Cd_pri_rad """, @@ -10403,7 +10403,7 @@ kinetics = Arrhenius(A=(0.02208,'cm^3/(mol*s)'), n=4.24, Ea=(8.7864,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;Cd_rad/NonDeC """, @@ -10416,7 +10416,7 @@ kinetics = Arrhenius(A=(0.01852,'cm^3/(mol*s)'), n=4.24, Ea=(39.3296,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;Cd_rad/Cd """, @@ -10429,7 +10429,7 @@ kinetics = Arrhenius(A=(0.0468,'cm^3/(mol*s)'), n=4.24, Ea=(-4.184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;Cb_rad """, @@ -10442,7 +10442,7 @@ kinetics = Arrhenius(A=(0.003976,'cm^3/(mol*s)'), n=4.24, Ea=(27.6144,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;Cd_rad/Ct """, @@ -10455,7 +10455,7 @@ kinetics = Arrhenius(A=(0.0302,'cm^3/(mol*s)'), n=4.24, Ea=(24.6856,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;C_methyl """, @@ -10468,7 +10468,7 @@ kinetics = Arrhenius(A=(0.0035,'cm^3/(mol*s)'), n=4.24, Ea=(29.288,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;C_rad/H2/Cs """, @@ -10481,7 +10481,7 @@ kinetics = Arrhenius(A=(0.00526,'cm^3/(mol*s)'), n=4.24, Ea=(30.9616,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;C_rad/H/NonDeC """, @@ -10494,7 +10494,7 @@ kinetics = Arrhenius(A=(0.001574,'cm^3/(mol*s)'), n=4.24, Ea=(29.288,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;C_rad/Cs3 """, @@ -10507,7 +10507,7 @@ kinetics = Arrhenius(A=(0.0604,'cm^3/(mol*s)'), n=4.24, Ea=(70.2912,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;C_rad/H2/Cd """, @@ -10520,7 +10520,7 @@ kinetics = Arrhenius(A=(0.0135,'cm^3/(mol*s)'), n=4.24, Ea=(76.1488,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;C_rad/H/CdCs """, @@ -10533,7 +10533,7 @@ kinetics = Arrhenius(A=(0.0021,'cm^3/(mol*s)'), n=4.24, Ea=(76.1488,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;C_rad/CdCs2 """, @@ -10546,7 +10546,7 @@ kinetics = Arrhenius(A=(0.0452,'cm^3/(mol*s)'), n=4.24, Ea=(104.182,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;C_rad/H/CdCd """, @@ -10559,7 +10559,7 @@ kinetics = Arrhenius(A=(0.00228,'cm^3/(mol*s)'), n=4.24, Ea=(104.182,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;C_rad/CdCdCs """, @@ -10572,7 +10572,7 @@ kinetics = Arrhenius(A=(0.0137,'cm^3/(mol*s)'), n=4.24, Ea=(54.392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;C_rad/H2/Ct """, @@ -10585,7 +10585,7 @@ kinetics = Arrhenius(A=(0.00324,'cm^3/(mol*s)'), n=4.24, Ea=(59.4128,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;C_rad/H/CtCs """, @@ -10598,7 +10598,7 @@ kinetics = Arrhenius(A=(0.001308,'cm^3/(mol*s)'), n=4.24, Ea=(61.0864,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;C_rad/CtCs2 """, @@ -10611,7 +10611,7 @@ kinetics = Arrhenius(A=(0.01376,'cm^3/(mol*s)'), n=4.24, Ea=(79.9144,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;C_rad/H/CtCt """, @@ -10624,7 +10624,7 @@ kinetics = Arrhenius(A=(0.000384,'cm^3/(mol*s)'), n=4.24, Ea=(82.8432,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;C_rad/CtCtCs """, @@ -10637,7 +10637,7 @@ kinetics = Arrhenius(A=(0.0294,'cm^3/(mol*s)'), n=4.24, Ea=(61.5048,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;C_rad/H2/Cb """, @@ -10650,7 +10650,7 @@ kinetics = Arrhenius(A=(0.0086,'cm^3/(mol*s)'), n=4.24, Ea=(63.1784,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;C_rad/H/CbCs """, @@ -10663,7 +10663,7 @@ kinetics = Arrhenius(A=(0.000232,'cm^3/(mol*s)'), n=4.24, Ea=(59.8312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;C_rad/CbCs2 """, @@ -10676,7 +10676,7 @@ kinetics = Arrhenius(A=(0.0284,'cm^3/(mol*s)'), n=4.24, Ea=(5.8576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;Cd_pri_rad """, @@ -10689,7 +10689,7 @@ kinetics = Arrhenius(A=(0.016,'cm^3/(mol*s)'), n=4.24, Ea=(7.5312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;Cd_rad/NonDeC """, @@ -10702,7 +10702,7 @@ kinetics = Arrhenius(A=(0.01344,'cm^3/(mol*s)'), n=4.24, Ea=(38.0744,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;Cd_rad/Cd """, @@ -10715,7 +10715,7 @@ kinetics = Arrhenius(A=(0.0338,'cm^3/(mol*s)'), n=4.24, Ea=(-5.8576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;Cb_rad """, @@ -10728,7 +10728,7 @@ kinetics = Arrhenius(A=(0.00288,'cm^3/(mol*s)'), n=4.24, Ea=(26.3592,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;Cd_rad/Ct """, @@ -10741,7 +10741,7 @@ kinetics = Arrhenius(A=(2.89e+06,'cm^3/(mol*s)'), n=2.23036, Ea=(10407,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 1, shortDesc = """HEAT""", - longDesc = + longDesc = """ T.L. Nguyen, J.F. Staton, IJCK 2019, doi: 10.1002/kin.21255 calculations done at the HEAT-456QP level of theory @@ -10755,7 +10755,7 @@ kinetics = Arrhenius(A=(1.5e+08,'cm^3/(mol*s)'), n=1.6, Ea=(109.424,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: NH3 + OH = NH2 + H2O (B&D #7) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -10770,7 +10770,7 @@ kinetics = Arrhenius(A=(2.82e+07,'cm^3/(mol*s)'), n=1.94, Ea=(116.662,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: NH3 + O = NH2 + OH (B&D #8) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -10785,7 +10785,7 @@ kinetics = Arrhenius(A=(9.6e+08,'cm^3/(mol*s)'), n=1.5, Ea=(33.221,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 1, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: NH2 + H = NH + H2 (B&D #9) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, @@ -10798,7 +10798,7 @@ kinetics = Arrhenius(A=(1.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 1, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: NH2 + O = NH + OH (B&D #15d2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, @@ -10811,7 +10811,7 @@ kinetics = Arrhenius(A=(4.8e+06,'cm^3/(mol*s)'), n=2, Ea=(83.4834,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 1, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: NH2 + OH = NH + H2O (B&D #16b) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, @@ -10824,7 +10824,7 @@ kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(41.589,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: NH2 + NH2 = NH3 + NH (B&D #17e) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -10839,7 +10839,7 @@ kinetics = Arrhenius(A=(5.6e+06,'cm^3/(mol*s)'), n=1.94, Ea=(60.9734,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: CH3 + NH2 = CH4 + NH (B&D #21e) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -10854,7 +10854,7 @@ kinetics = Arrhenius(A=(4.8e+06,'cm^3/(mol*s)'), n=1.87, Ea=(31.6729,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: CH3 + NH2 = CH2 + NH3 (B&D #21f) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -10869,7 +10869,7 @@ kinetics = Arrhenius(A=(6.4e+12,'cm^3/(mol*s)'), n=0.1, Ea=(88.9518,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: N + OH = NH + O (B&D #26b) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -10884,7 +10884,7 @@ kinetics = Arrhenius(A=(920000,'cm^3/(mol*s)'), n=1.94, Ea=(101.215,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: NH + NH2 = NH3 + N (B&D #27b2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -10899,7 +10899,7 @@ kinetics = Arrhenius(A=(1.2e+06,'cm^3/(mol*s)'), n=2, Ea=(-2.05016,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: NH + OH = N + H2O (B&D #27c2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -10914,7 +10914,7 @@ kinetics = Arrhenius(A=(3.5e+13,'cm^3/(mol*s)'), n=0, Ea=(126.666,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: NH + H = N + H2 (B&D #27d) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -10929,7 +10929,7 @@ kinetics = Arrhenius(A=(1.7e+08,'cm^3/(mol*s)'), n=1.5, Ea=(217.878,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: NH + O = N + OH (B&D #27e2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -10944,7 +10944,7 @@ kinetics = Arrhenius(A=(820000,'cm^3/(mol*s)'), n=1.87, Ea=(188.129,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: NH + CH3 = CH4 + N (B&D #27f2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -10959,7 +10959,7 @@ kinetics = Arrhenius(A=(9.6e+08,'cm^3/(mol*s)'), n=1.5, Ea=(6.61072,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: N2H2 + H = NNH + H2 (B&D #29c1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -10974,7 +10974,7 @@ kinetics = Arrhenius(A=(6.6e+08,'cm^3/(mol*s)'), n=1.5, Ea=(21.2673,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: N2H2 + O = NNH + OH (B&D #29c2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -10989,7 +10989,7 @@ kinetics = Arrhenius(A=(4.8e+06,'cm^3/(mol*s)'), n=2, Ea=(-4.97896,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: N2H2 + OH = NNH + H2O (B&D #29c3) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -11004,7 +11004,7 @@ kinetics = Arrhenius(A=(3.6e+06,'cm^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: N2H2 + NH2 = NNH + NH3 (B&D #29c4) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -11019,7 +11019,7 @@ kinetics = Arrhenius(A=(3.2e+06,'cm^3/(mol*s)'), n=1.87, Ea=(12.4265,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: N2H2 + CH3 = NNH + CH4 (B&D #29c5) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -11034,7 +11034,7 @@ kinetics = Arrhenius(A=(4.8e+06,'cm^3/(mol*s)'), n=2, Ea=(-4.97896,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: N2H2 + NH = NNH + NH2 (B&D #29d) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -11049,7 +11049,7 @@ kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: N2H3 + OH = H2NN + H2O (B&D #31d2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -11064,7 +11064,7 @@ kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: N2H3 + CH3 = H2NN + CH4 (B&D #31e2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -11079,7 +11079,7 @@ kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: N2H3 + NH2 = H2NN + NH3 (B&D #31f2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -11094,7 +11094,7 @@ kinetics = Arrhenius(A=(3.84e+09,'cm^3/(mol*s)'), n=1.5, Ea=(20.2506,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: N2H4 + H = N2H3 + H2 (B&D #32a) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -11109,7 +11109,7 @@ kinetics = Arrhenius(A=(2.68e+09,'cm^3/(mol*s)'), n=1.5, Ea=(40.0953,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: N2H4 + O = N2H3 + OH (B&D #32b) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -11124,7 +11124,7 @@ kinetics = Arrhenius(A=(1.92e+07,'cm^3/(mol*s)'), n=2, Ea=(-2.7196,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: N2H4 + OH = N2H3 + H2O (B&D #32c) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -11139,7 +11139,7 @@ kinetics = Arrhenius(A=(1.32e+07,'cm^3/(mol*s)'), n=1.87, Ea=(22.3007,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: N2H4 + CH3 = N2H3 + CH4 (B&D #32d) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -11154,7 +11154,7 @@ kinetics = Arrhenius(A=(1.48e+07,'cm^3/(mol*s)'), n=1.94, Ea=(6.81992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: N2H4 + NH2 = N2H3 + NH3 (B&D #32e) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -11169,7 +11169,7 @@ kinetics = Arrhenius(A=(1.3e+07,'cm^3/(mol*s)'), n=1.88, Ea=(-3.9748,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: HNO + OH = NO + H2O (B&D #36c) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -11184,7 +11184,7 @@ kinetics = Arrhenius(A=(4.5e+11,'cm^3/(mol*s)'), n=0.72, Ea=(2.76144,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: HNO + H = H2 + NO (B&D #36d1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -11199,7 +11199,7 @@ kinetics = Arrhenius(A=(4.5e+11,'cm^3/(mol*s)'), n=0.72, Ea=(2.76144,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: HNO + O = OH + NO (B&D #36e) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -11214,7 +11214,7 @@ kinetics = Arrhenius(A=(920000,'cm^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: HNO + NH2 = NH3 + NO (B&D #36f) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -11229,7 +11229,7 @@ kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(66.5256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: HNO + O2 = NO + HO2 (B&D #36h) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -11244,7 +11244,7 @@ kinetics = Arrhenius(A=(820000,'cm^3/(mol*s)'), n=1.87, Ea=(3.9748,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: HNO + CH3 = NO + CH4 (B&D #36i) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -11259,7 +11259,7 @@ kinetics = Arrhenius(A=(2e+08,'cm^3/(mol*s)'), n=1.55, Ea=(27.6981,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: HONO + H = H2 + NO2 (B&D #40b1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -11274,7 +11274,7 @@ kinetics = Arrhenius(A=(1.7e+08,'cm^3/(mol*s)'), n=1.5, Ea=(103.596,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: HONO + O = OH + NO2 (B&D #40c) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -11289,7 +11289,7 @@ kinetics = Arrhenius(A=(1.2e+06,'cm^3/(mol*s)'), n=2, Ea=(-2.5104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: HONO + OH = H2O + NO2 (B&D #40d) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -11304,7 +11304,7 @@ kinetics = Arrhenius(A=(810000,'cm^3/(mol*s)'), n=1.87, Ea=(73.8476,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: HONO + CH3 = NO2 + CH4 (B&D #40e) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -11319,7 +11319,7 @@ kinetics = Arrhenius(A=(920000,'cm^3/(mol*s)'), n=1.94, Ea=(8.03328,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: HONO + NH2 = NO2 + NH3 (B&D #40f) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -11334,7 +11334,7 @@ kinetics = Arrhenius(A=(3.9e+06,'cm^3/(mol*s)'), n=1.83, Ea=(83.9729,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: HCN + OH = CN + H2O (B&D #42a) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -11349,7 +11349,7 @@ kinetics = Arrhenius(A=(4.2e+10,'cm^3/(mol*s)'), n=1.83, Ea=(91.2112,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: HCN + O = CN + OH (B&D #42c3) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -11364,7 +11364,7 @@ kinetics = Arrhenius(A=(7.2e+08,'cm^3/(mol*s)'), n=1.55, Ea=(12.552,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: CN + H2 = HCN + H (B&D #44a) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -11379,7 +11379,7 @@ kinetics = Arrhenius(A=(1.56e+13,'cm^3/(mol*s)'), n=0, Ea=(31.1708,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: CN + H2O = HCN + OH (B&D #44b) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -11394,7 +11394,7 @@ kinetics = Arrhenius(A=(480000,'cm^3/(mol*s)'), n=2.64, Ea=(-0.66944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: CN + CH4 = HCN + CH3 (B&D #44i) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -11409,7 +11409,7 @@ kinetics = Arrhenius(A=(2.76e+13,'cm^3/(mol*s)'), n=0, Ea=(-1.50624,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: CN + NH3 = HCN + NH2 (B&D #44j) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -11424,7 +11424,7 @@ kinetics = Arrhenius(A=(2.4e+08,'cm^3/(mol*s)'), n=1.5, Ea=(30.6269,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: H2CNH + H = H2CN + H2 (B&D #48a1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -11439,7 +11439,7 @@ kinetics = Arrhenius(A=(1.7e+08,'cm^3/(mol*s)'), n=1.5, Ea=(85.9519,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: H2CNH + O = H2CN + OH (B&D #48a2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -11454,7 +11454,7 @@ kinetics = Arrhenius(A=(1.2e+06,'cm^3/(mol*s)'), n=2, Ea=(-0.37656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: H2CNH + OH = H2CN + H2O (B&D #48a3) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -11469,7 +11469,7 @@ kinetics = Arrhenius(A=(820000,'cm^3/(mol*s)'), n=1.87, Ea=(56.2037,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: H2CNH + CH3 = H2CN + CH4 (B&D #48a4) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -11484,7 +11484,7 @@ kinetics = Arrhenius(A=(920000,'cm^3/(mol*s)'), n=1.94, Ea=(18.577,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: H2CNH + NH2 = H2CN + NH3 (B&D #48a5) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -11499,7 +11499,7 @@ kinetics = Arrhenius(A=(6e+08,'cm^3/(mol*s)'), n=1.5, Ea=(25.6479,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: H2CNH + H = HCNH + H2 (B&D #48b1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -11514,7 +11514,7 @@ kinetics = Arrhenius(A=(4.4e+08,'cm^3/(mol*s)'), n=1.5, Ea=(108.617,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: H2CNH + O = HCNH + OH (B&D #48b2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -11529,7 +11529,7 @@ kinetics = Arrhenius(A=(4.8e+06,'cm^3/(mol*s)'), n=2, Ea=(101.378,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: H2CNH + OH = HCNH + H2O (B&D #48b3) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -11544,7 +11544,7 @@ kinetics = Arrhenius(A=(1.06e+06,'cm^3/(mol*s)'), n=1.87, Ea=(78.8684,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: H2CNH + CH3 = HCNH + CH4 (B&D #48b4) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -11559,7 +11559,7 @@ kinetics = Arrhenius(A=(3.6e+06,'cm^3/(mol*s)'), n=1.94, Ea=(25.4806,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: H2CNH + NH2 = HCNH + NH3 (B&D #48b5) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -11574,7 +11574,7 @@ kinetics = Arrhenius(A=(1.68e+09,'cm^3/(mol*s)'), n=1.5, Ea=(22.8446,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: CH3NH2 + H = CH2NH2 + H2 (B&D #51a1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -11589,7 +11589,7 @@ kinetics = Arrhenius(A=(1.2e+09,'cm^3/(mol*s)'), n=1.5, Ea=(21.7568,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: CH3NH2 + O = CH2NH2 + OH (B&D #51a2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -11604,7 +11604,7 @@ kinetics = Arrhenius(A=(1.08e+07,'cm^3/(mol*s)'), n=2, Ea=(2.05016,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: CH3NH2 + OH = CH2NH2 + H2O (B&D #51a3) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -11619,7 +11619,7 @@ kinetics = Arrhenius(A=(4.5e+06,'cm^3/(mol*s)'), n=1.87, Ea=(38.3673,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: CH3NH2 + CH3 = CH2NH2 + CH4 (B&D #51a4) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -11634,7 +11634,7 @@ kinetics = Arrhenius(A=(8.4e+06,'cm^3/(mol*s)'), n=1.94, Ea=(22.9702,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: CH3NH2 + NH2 = CH2NH2 + NH3 (B&D #51a5) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -11649,7 +11649,7 @@ kinetics = Arrhenius(A=(9.6e+08,'cm^3/(mol*s)'), n=1.5, Ea=(40.6266,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: CH3NH2 + H = CH3NH + H2 (B&D #51b1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -11664,7 +11664,7 @@ kinetics = Arrhenius(A=(6.6e+08,'cm^3/(mol*s)'), n=1.5, Ea=(85.157,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: CH3NH2 + O = CH3NH + OH (B&D #51b2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -11679,7 +11679,7 @@ kinetics = Arrhenius(A=(4.8e+06,'cm^3/(mol*s)'), n=2, Ea=(77.9186,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: CH3NH2 + OH = CH3NH + H2O (B&D #51b3) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -11694,7 +11694,7 @@ kinetics = Arrhenius(A=(3.2e+06,'cm^3/(mol*s)'), n=1.87, Ea=(55.4087,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: CH3NH2 + CH3 = CH3NH + CH4 (B&D #51b4) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -11709,7 +11709,7 @@ kinetics = Arrhenius(A=(3.6e+06,'cm^3/(mol*s)'), n=1.94, Ea=(29.8738,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: CH3NH2 + NH2 = CH3NH + NH3 (B&D #51b5) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -11724,7 +11724,7 @@ kinetics = Arrhenius(A=(1520,'cm^3/(mol*s)'), n=3, Ea=(16.6105,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: NCO + H2 = HNCO + H (B&D #53c) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -11739,7 +11739,7 @@ kinetics = Arrhenius(A=(3.92e+13,'cm^3/(mol*s)'), n=0, Ea=(34.0159,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: NCO + CH4 = HNCO + CH3 (B&D #53i) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -11754,7 +11754,7 @@ kinetics = Arrhenius(A=(84000,'cm^3/(mol*s)'), n=2.48, Ea=(30.7106,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: NCO + NH3 = HNCO + NH2 (B&D #53j) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -11769,7 +11769,7 @@ kinetics = Arrhenius(A=(2.4e+08,'cm^3/(mol*s)'), n=1.5, Ea=(27.6981,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: HOCN + H = H2 + NCO (B&D #55d) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -11784,7 +11784,7 @@ kinetics = Arrhenius(A=(1.7e+08,'cm^3/(mol*s)'), n=1.5, Ea=(17.2799,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: HOCN + O = OH + NCO (B&D #55e) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -11799,7 +11799,7 @@ kinetics = Arrhenius(A=(1.2e+06,'cm^3/(mol*s)'), n=2, Ea=(-1.046,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: HOCN + OH = H2O + NCO (B&D #55f) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -11814,7 +11814,7 @@ kinetics = Arrhenius(A=(820000,'cm^3/(mol*s)'), n=1.87, Ea=(27.6981,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: HOCN + CH3 = CH4 + NCO (B&D #55g) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -11829,7 +11829,7 @@ kinetics = Arrhenius(A=(920000,'cm^3/(mol*s)'), n=1.94, Ea=(15.2716,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: HOCN + NH2 = NH3 + NCO (B&D #55h) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -11844,7 +11844,7 @@ kinetics = Arrhenius(A=(5.2e+10,'cm^3/(mol*s)'), n=-0.03, Ea=(78.7136,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: HNCO + OH = NCO + H2O (B&D #56d2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -11859,7 +11859,7 @@ kinetics = Arrhenius(A=(180000,'cm^3/(mol*s)'), n=2.4, Ea=(41.5053,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: HNCO + H = NCO + H2 (B&D #56e) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -11874,7 +11874,7 @@ kinetics = Arrhenius(A=(3.1e+06,'cm^3/(mol*s)'), n=1.94, Ea=(85.9519,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: HNCO + O = NCO + OH (B&D #56f) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -11889,7 +11889,7 @@ kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(56.2037,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: HNCO + CH3 = NCO + CH4 (B&D #56h) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -11904,7 +11904,7 @@ kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(37.405,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: HNCO + NH2 = NCO + NH3 (B&D #56i) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -11919,7 +11919,7 @@ kinetics = Arrhenius(A=(1.32e+09,'cm^3/(mol*s)'), n=1.5, Ea=(-3.72376,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: CH2NO + O = HCNO + OH (B&D #57d2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -11934,7 +11934,7 @@ kinetics = Arrhenius(A=(1.32e+09,'cm^3/(mol*s)'), n=1.5, Ea=(1.58992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: CH3NO + H = CH2NO + H2 (B&D #58a) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -11949,7 +11949,7 @@ kinetics = Arrhenius(A=(9.9e+08,'cm^3/(mol*s)'), n=1.5, Ea=(27.6144,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: CH3NO + O = CH2NO + OH (B&D #58b) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -11964,7 +11964,7 @@ kinetics = Arrhenius(A=(1.08e+07,'cm^3/(mol*s)'), n=2, Ea=(-4.97896,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: CH3NO + OH = CH2NO + H2O (B&D #58c) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -11979,7 +11979,7 @@ kinetics = Arrhenius(A=(2.37e+06,'cm^3/(mol*s)'), n=1.87, Ea=(22.6354,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: CH3NO + CH3 = CH2NO + CH4 (B&D #58d) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -11994,7 +11994,7 @@ kinetics = Arrhenius(A=(8.4e+06,'cm^3/(mol*s)'), n=1.94, Ea=(4.47688,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: CH3NO + NH2 = CH2NO + NH3 (B&D #58e) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -12009,7 +12009,7 @@ kinetics = Arrhenius(A=(9.6e+08,'cm^3/(mol*s)'), n=1.5, Ea=(26.15,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: NH2OH + H = HNOH + H2 (B&D #61b1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -12024,7 +12024,7 @@ kinetics = Arrhenius(A=(6.6e+08,'cm^3/(mol*s)'), n=1.5, Ea=(51.5594,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: NH2OH + O = HNOH + OH (B&D #61c1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -12039,7 +12039,7 @@ kinetics = Arrhenius(A=(4.8e+06,'cm^3/(mol*s)'), n=2, Ea=(-1.38072,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: NH2OH + OH = HNOH + H2O (B&D #61d1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -12054,7 +12054,7 @@ kinetics = Arrhenius(A=(3.2e+06,'cm^3/(mol*s)'), n=1.87, Ea=(26.5684,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: NH2OH + CH3 = HNOH + CH4 (B&D #61e1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -12069,7 +12069,7 @@ kinetics = Arrhenius(A=(3.6e+06,'cm^3/(mol*s)'), n=1.94, Ea=(13.5143,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: NH2OH + NH2 = HNOH + NH3 (B&D #61f1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -12084,7 +12084,7 @@ kinetics = Arrhenius(A=(58000,'cm^3/(mol*s)'), n=2.69, Ea=(39.999,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: NH2OH + HO2 = HNOH + H2O2 (B&D #61g1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -12099,7 +12099,7 @@ kinetics = Arrhenius(A=(2.4e+08,'cm^3/(mol*s)'), n=1.5, Ea=(21.2129,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: NH2OH + H = NH2O + H2 (B&D #61b2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -12114,7 +12114,7 @@ kinetics = Arrhenius(A=(1.7e+08,'cm^3/(mol*s)'), n=1.5, Ea=(103.596,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: NH2OH + O = NH2O + OH (B&D #61c2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -12129,7 +12129,7 @@ kinetics = Arrhenius(A=(1.2e+06,'cm^3/(mol*s)'), n=2, Ea=(-2.5104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: NH2OH + OH = NH2O + H2O (B&D #61d2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -12144,7 +12144,7 @@ kinetics = Arrhenius(A=(820000,'cm^3/(mol*s)'), n=1.87, Ea=(73.8476,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: NH2OH + CH3 = NH2O + CH4 (B&D #61e2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -12159,7 +12159,7 @@ kinetics = Arrhenius(A=(920000,'cm^3/(mol*s)'), n=1.94, Ea=(7.90776,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: NH2OH + NH2 = NH2O + NH3 (B&D #61f2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -12174,7 +12174,7 @@ kinetics = Arrhenius(A=(14000,'cm^3/(mol*s)'), n=2.69, Ea=(65.3541,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: NH2OH + HO2 = NH2O + H2O2 (B&D #61g2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -12189,7 +12189,7 @@ kinetics = Arrhenius(A=(9.6e+08,'cm^3/(mol*s)'), n=1.5, Ea=(31.0034,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: NH2NO + H = HNNO + H2 (B&D #62b) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -12204,7 +12204,7 @@ kinetics = Arrhenius(A=(6.6e+08,'cm^3/(mol*s)'), n=1.5, Ea=(40.0953,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: NH2NO + O = HNNO + OH (B&D #62c) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -12219,7 +12219,7 @@ kinetics = Arrhenius(A=(4.8e+06,'cm^3/(mol*s)'), n=2, Ea=(-0.29288,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: NH2NO + OH = HNNO + H2O (B&D #62d) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -12234,7 +12234,7 @@ kinetics = Arrhenius(A=(3.2e+06,'cm^3/(mol*s)'), n=1.87, Ea=(30.0411,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: NH2NO + CH3 = HNNO + CH4 (B&D #62e) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -12249,7 +12249,7 @@ kinetics = Arrhenius(A=(3.6e+06,'cm^3/(mol*s)'), n=1.94, Ea=(18.9954,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: NH2NO + NH2 = HNNO + NH3 (B&D #62f) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -12264,7 +12264,7 @@ kinetics = Arrhenius(A=(58000,'cm^3/(mol*s)'), n=2.69, Ea=(52.8439,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: NH2NO + HO2 = HNNO + H2O2 (B&D #62g) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -12279,7 +12279,7 @@ kinetics = Arrhenius(A=(116000,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: H2NNHO + HO2 = HNNHO + H2O2 (B&D #63g) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -12294,7 +12294,7 @@ kinetics = Arrhenius(A=(688800,'cm^3/(mol*s)'), n=2.38, Ea=(-7.5312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte BMK/6-311G(2,d,p) OH + JP10""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;O_pri_rad """, @@ -12307,7 +12307,7 @@ kinetics = Arrhenius(A=(556000,'cm^3/(mol*s)'), n=2.38, Ea=(-4.184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte BMK/6-311G(2,d,p) OH + JP10""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;O_pri_rad """, @@ -12320,7 +12320,7 @@ kinetics = Arrhenius(A=(168800,'cm^3/(mol*s)'), n=2.38, Ea=(-3.7656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte BMK/6-311G(2,d,p) OH + JP10""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;O_pri_rad """, @@ -12333,7 +12333,7 @@ kinetics = Arrhenius(A=(113400,'cm^3/(mol*s)'), n=2.38, Ea=(-11.2968,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte BMK/6-311G(2,d,p) OH + JP10""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;O_pri_rad """, @@ -12346,7 +12346,7 @@ kinetics = Arrhenius(A=(275200,'cm^3/(mol*s)'), n=2.38, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte BMK/6-311G(2,d,p) OH + JP10""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;O_pri_rad """, @@ -12359,7 +12359,7 @@ kinetics = Arrhenius(A=(302000,'cm^3/(mol*s)'), n=2.38, Ea=(-6.276,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte BMK/6-311G(2,d,p) OH + JP10""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;O_pri_rad """, @@ -12372,7 +12372,7 @@ kinetics = Arrhenius(A=(22960,'cm^3/(mol*s)'), n=3.02, Ea=(18.828,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte BMK/6-311G(2,d,p) H + JP10""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;H_rad """, @@ -12385,7 +12385,7 @@ kinetics = Arrhenius(A=(9040,'cm^3/(mol*s)'), n=3.02, Ea=(34.7272,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte BMK/6-311G(2,d,p) H + JP10""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;H_rad """, @@ -12398,7 +12398,7 @@ kinetics = Arrhenius(A=(6360,'cm^3/(mol*s)'), n=3.02, Ea=(32.2168,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte BMK/6-311G(2,d,p) H + JP10""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;H_rad """, @@ -12411,7 +12411,7 @@ kinetics = Arrhenius(A=(7680,'cm^3/(mol*s)'), n=3.02, Ea=(15.8992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte BMK/6-311G(2,d,p) H + JP10""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;H_rad """, @@ -12424,7 +12424,7 @@ kinetics = Arrhenius(A=(8880,'cm^3/(mol*s)'), n=3.02, Ea=(22.1752,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte BMK/6-311G(2,d,p) H + JP10""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;H_rad """, @@ -12437,7 +12437,7 @@ kinetics = Arrhenius(A=(8040,'cm^3/(mol*s)'), n=3.02, Ea=(20.5016,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte BMK/6-311G(2,d,p) H + JP10""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;H_rad """, @@ -12450,7 +12450,7 @@ kinetics = Arrhenius(A=(0.002442,'cm^3/(mol*s)'), n=4.24, Ea=(28.4512,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte BMK""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cd;C_rad/H/NonDeC_5ring_fused6_1 """, @@ -12463,7 +12463,7 @@ kinetics = Arrhenius(A=(0.001323,'cm^3/(mol*s)'), n=4.24, Ea=(24.6856,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte BMK""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cd;C_rad/Cs3_5ring_adj5 """, @@ -12476,7 +12476,7 @@ kinetics = Arrhenius(A=(0.000948,'cm^3/(mol*s)'), n=4.24, Ea=(34.3088,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte BMK""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cd;C_rad/H/NonDeC_5ring_alpha6ring """, @@ -12489,7 +12489,7 @@ kinetics = Arrhenius(A=(0.0002901,'cm^3/(mol*s)'), n=4.24, Ea=(31.7984,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte BMK""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cd;C_rad/H/NonDeC_5ring_beta6ring """, @@ -12502,7 +12502,7 @@ kinetics = Arrhenius(A=(0.001323,'cm^3/(mol*s)'), n=4.24, Ea=(24.6856,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte BMK""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cd;C_rad/H/NonDeC_5ring_fused6_2 """, @@ -12515,7 +12515,7 @@ kinetics = Arrhenius(A=(0.001323,'cm^3/(mol*s)'), n=4.24, Ea=(24.6856,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte BMK""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cd;C_rad/Cs3_5ring_fused6 """, @@ -12528,7 +12528,7 @@ kinetics = Arrhenius(A=(0.001628,'cm^3/(mol*s)'), n=4.24, Ea=(28.4512,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Estimated value""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCd;C_rad/H/NonDeC_5ring_fused6_1 """, @@ -12541,7 +12541,7 @@ kinetics = Arrhenius(A=(0.000882,'cm^3/(mol*s)'), n=4.24, Ea=(24.6856,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Estimated value""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCd;C_rad/Cs3_5ring_adj5 """, @@ -12554,7 +12554,7 @@ kinetics = Arrhenius(A=(0.000632,'cm^3/(mol*s)'), n=4.24, Ea=(34.3088,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Estimated value""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCd;C_rad/H/NonDeC_5ring_alpha6ring """, @@ -12567,7 +12567,7 @@ kinetics = Arrhenius(A=(0.0001934,'cm^3/(mol*s)'), n=4.24, Ea=(31.7984,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Estimated value""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCd;C_rad/H/NonDeC_5ring_beta6ring """, @@ -12580,7 +12580,7 @@ kinetics = Arrhenius(A=(0.000882,'cm^3/(mol*s)'), n=4.24, Ea=(24.6856,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Estimated value""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCd;C_rad/Cs3_5ring_fused6 """, @@ -12593,7 +12593,7 @@ kinetics = Arrhenius(A=(0.000882,'cm^3/(mol*s)'), n=4.24, Ea=(24.6856,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Estimated value""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCd;C_rad/H/NonDeC_5ring_fused6_2 """, @@ -12606,7 +12606,7 @@ kinetics = Arrhenius(A=(1.134e+07,'cm^3/(mol*s)'), n=2.21, Ea=(31.38,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """MRH CBS-QB3 with 1-dHR corrections ref: doi: 10.1021/ie1005349""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cs\H\Cs\O;H_rad """, @@ -12619,7 +12619,7 @@ kinetics = Arrhenius(A=(414000,'cm^3/(mol*s)'), n=2.34, Ea=(11.2131,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """MRH CBS-QB3 with 1-dHR corrections ref: doi: 10.1021/ie1005349""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2O;H_rad """, @@ -12632,7 +12632,7 @@ kinetics = Arrhenius(A=(2.838,'cm^3/(mol*s)'), n=3.6, Ea=(46.2332,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """MRH CBS-QB3 with 1-dHR corrections ref: doi: 10.1021/ie1005349""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cs\H\Cs\O;C_methyl """, @@ -12645,7 +12645,7 @@ kinetics = Arrhenius(A=(0.389,'cm^3/(mol*s)'), n=3.53, Ea=(16.7778,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """MRH CBS-QB3 with 1-dHR corrections ref: doi: 10.1021/ie1005349""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2O;C_methyl """, @@ -12658,7 +12658,7 @@ kinetics = Arrhenius(A=(45000,'cm^3/(mol*s)'), n=2.67, Ea=(14.5603,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """MRH CBS-QB3 with 1-dHR corrections ref: doi: 10.1021/ie1005349""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCs;H_rad """, @@ -12671,7 +12671,7 @@ kinetics = Arrhenius(A=(0.204,'cm^3/(mol*s)'), n=3.99, Ea=(26.2337,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """MRH CBS-QB3 with 1-dHR corrections ref: doi: 10.1021/ie1005349""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCs;C_methyl """, @@ -12684,7 +12684,7 @@ kinetics = Arrhenius(A=(3360,'cm^3/(mol*s)'), n=3.14, Ea=(17.9494,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """same as rule 3072. ref: doi: 10.1021/ie1005349""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cd\H_Cd\H2;H_rad """, @@ -12697,7 +12697,7 @@ kinetics = Arrhenius(A=(6720,'cm^3/(mol*s)'), n=3.14, Ea=(17.9494,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """MRH CBS-QB3 with 1-dHR corrections ref: doi: 10.1021/ie1005349""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cd\H_Cd\H\Cs;H_rad """, @@ -12710,7 +12710,7 @@ kinetics = Arrhenius(A=(0.072,'cm^3/(mol*s)'), n=4.25, Ea=(31.5055,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """same as rule 3072. ref: doi: 10.1021/ie1005349""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cd\H_Cd\H2;C_methyl """, @@ -12723,7 +12723,7 @@ kinetics = Arrhenius(A=(0.144,'cm^3/(mol*s)'), n=4.25, Ea=(31.5055,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """MRH CBS-QB3 with 1-dHR corrections ref: doi: 10.1021/ie1005349""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cd\H_Cd\H\Cs;C_methyl """, @@ -12736,7 +12736,7 @@ kinetics = Arrhenius(A=(5028,'cm^3/(mol*s)'), n=3.18, Ea=(18.2841,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """MRH CBS-QB3 with 1-dHR corrections ref: doi: 10.1021/ie1005349""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cd\Cs_Cd\H2;H_rad """, @@ -12749,7 +12749,7 @@ kinetics = Arrhenius(A=(0.1188,'cm^3/(mol*s)'), n=4.26, Ea=(31.5892,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """MRH CBS-QB3 with 1-dHR corrections ref: doi: 10.1021/ie1005349""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cd\Cs_Cd\H2;C_methyl """, @@ -12762,7 +12762,7 @@ kinetics = Arrhenius(A=(0.00128,'cm^3/(mol*s)'), n=4.34, Ea=(70.5004,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, shortDesc = """Aaron Vandeputte GAVs CBS-QB3""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/H2/Cs """, @@ -12775,7 +12775,7 @@ kinetics = Arrhenius(A=(0.00148,'cm^3/(mol*s)'), n=4.34, Ea=(59.5383,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, shortDesc = """Aaron Vandeputte GAVs CBS-QB3""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/H/NonDeC """, @@ -12788,7 +12788,7 @@ kinetics = Arrhenius(A=(0.00148,'cm^3/(mol*s)'), n=4.34, Ea=(55.0196,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, shortDesc = """Aaron Vandeputte GAVs CBS-QB3""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/Cs3 """, @@ -12801,7 +12801,7 @@ kinetics = Arrhenius(A=(4.32e+06,'cm^3/(mol*s)'), n=2.002, Ea=(-0.472792,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """iBuOH + OH (communication from truhlar group) refitted to arrhenius form""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CsO;O_pri_rad """, @@ -12814,7 +12814,7 @@ kinetics = Arrhenius(A=(34760,'cm^3/(mol*s)'), n=2.458, Ea=(-0.64852,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """iBuOH + OH (communication from truhlar group) refitted to arrhenius form""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2/Cs\O;O_pri_rad """, @@ -12827,7 +12827,7 @@ kinetics = Arrhenius(A=(0.293,'cm^3/(mol*s)'), n=4.14, Ea=(20.0832,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """iBuOH AG Vandeputte CBS-QB3 1dHR""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: O/H/NonDeC;H_rad """, @@ -12840,7 +12840,7 @@ kinetics = Arrhenius(A=(5220,'cm^3/(mol*s)'), n=3.04, Ea=(10.46,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """iBuOH AG Vandeputte CBS-QB3 1dHR""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CsO;H_rad """, @@ -12853,7 +12853,7 @@ kinetics = Arrhenius(A=(5760,'cm^3/(mol*s)'), n=3.02, Ea=(14.644,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """iBuOH AG Vandeputte CBS-QB3 1dHR""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2/Cs\O;H_rad """, @@ -12866,7 +12866,7 @@ kinetics = Arrhenius(A=(6180,'cm^3/(mol*s)'), n=3.24, Ea=(29.7064,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """iBuOH AG Vandeputte CBS-QB3 1dHR""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cs;H_rad """, @@ -12879,7 +12879,7 @@ kinetics = Arrhenius(A=(4.488e-05,'cm^3/(mol*s)'), n=4.99, Ea=(33.472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """iBuOH & iPtOH AG Vandeputte CBS-QB3 1dHR""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cs;C_methyl """, @@ -12892,7 +12892,7 @@ kinetics = Arrhenius(A=(0.0146,'cm^3/(mol*s)'), n=4.47, Ea=(30.1248,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """iBuOH & iPtOH AG Vandeputte CBS-QB3 1dHR""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2/Cs\O;C_methyl """, @@ -12905,7 +12905,7 @@ kinetics = Arrhenius(A=(0.0719,'cm^3/(mol*s)'), n=3.96, Ea=(32.175,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """iBuOH & iPtOH AG Vandeputte CBS-QB3 1dHR""", - longDesc = + longDesc = """ Value for ipentanol, x3 lower mainly because of gamma O restricting rotation of abstracting methyl @@ -12920,7 +12920,7 @@ kinetics = Arrhenius(A=(0.00248,'cm^3/(mol*s)'), n=4.44, Ea=(18.828,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """iBuOH & iPtOH AG Vandeputte CBS-QB3 1dHR""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CsO;C_methyl """, @@ -12933,7 +12933,7 @@ kinetics = Arrhenius(A=(0.00108,'cm^3/(mol*s)'), n=4.55, Ea=(14.644,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """SSM CBS-QB3 with 1-dHR corrections""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cs;Cd_Cd\H2_pri_rad """, @@ -12946,7 +12946,7 @@ kinetics = Arrhenius(A=(0.052,'cm^3/(mol*s)'), n=3.9, Ea=(3.59824,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """SSM CBS-QB3 with 1-dHR corrections""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CsO;Cd_Cd\H2_pri_rad """, @@ -12959,7 +12959,7 @@ kinetics = Arrhenius(A=(78000,'cm^3/(mol*s)'), n=2.5, Ea=(27.5672,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 11, shortDesc = """iso-butane + O = OH + tert-C4H9""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2/Cs\O;O_atom_triplet """, @@ -12972,7 +12972,7 @@ kinetics = Arrhenius(A=(145000,'cm^3/(mol*s)'), n=2.47, Ea=(30.9286,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 11, shortDesc = """C2H5OH+O=OH+CH3CHOH""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/Cs\Cs2/O;O_atom_triplet """, @@ -12985,7 +12985,7 @@ kinetics = Arrhenius(A=(3,'cm^3/(mol*s)'), n=3.28, Ea=(4.3932,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 11, shortDesc = """SSM CBS-QB3 without 1-dHR corrections""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: H2O2;C_rad/H2/Cs """, @@ -12998,7 +12998,7 @@ kinetics = Arrhenius(A=(2.91,'cm^3/(mol*s)'), n=3.31, Ea=(10.6746,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 11, shortDesc = """SSM CBS-QB3 without 1-dHR corrections""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: H2O2;C_rad/Cs2/Cs\O """, @@ -13011,7 +13011,7 @@ kinetics = Arrhenius(A=(57,'cm^3/(mol*s)'), n=3.04, Ea=(7.3132,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 11, shortDesc = """SSM CBS-QB3 without 1-dHR corrections""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: H2O2;C_rad/H/CsO """, @@ -13023,7 +13023,7 @@ degeneracy = 2.0, kinetics = Arrhenius(A=(169,'cm^3/(mol*s)'), n=3.43, Ea=(62.3897,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 11, - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/Cs/Cs\O;O_atom_triplet """, @@ -13036,7 +13036,7 @@ kinetics = Arrhenius(A=(28.7,'cm^3/(mol*s)'), n=3.42, Ea=(-5.25092,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """CCSD(T)-F12a/pVTZ with MS-VTST treatment for rotors""", - longDesc = + longDesc = """ Seal, Prasenjit Oyedepo, Gbenga Truhlar, Donald G doi: 10.1021/jp310910f @@ -13052,7 +13052,7 @@ kinetics = Arrhenius(A=(26,'cm^3/(mol*s)'), n=3.44, Ea=(-10.2173,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """CCSD(T)-F12a/pVTZ with MS-VTST treatment for rotors""", - longDesc = + longDesc = """ Seal, Prasenjit Oyedepo, Gbenga Truhlar, Donald G doi: 10.1021/jp310910f @@ -13067,7 +13067,7 @@ degeneracy = 2.0, kinetics = Arrhenius(A=(169,'cm^3/(mol*s)'), n=3.43, Ea=(57.4045,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 11, - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/Cs/Cs\Cs|O;O_atom_triplet """, @@ -13080,7 +13080,7 @@ kinetics = Arrhenius(A=(0.0224,'cm^3/(mol*s)'), n=4.34, Ea=(61.463,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: H2;C_methyl """, @@ -13093,7 +13093,7 @@ kinetics = Arrhenius(A=(0.00384,'cm^3/(mol*s)'), n=4.34, Ea=(44.7688,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: H2;C_rad/H2/Cs """, @@ -13106,7 +13106,7 @@ kinetics = Arrhenius(A=(0.00542,'cm^3/(mol*s)'), n=4.34, Ea=(41.4216,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: H2;C_rad/H/NonDeC """, @@ -13119,7 +13119,7 @@ kinetics = Arrhenius(A=(0.00664,'cm^3/(mol*s)'), n=4.34, Ea=(41.4216,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: H2;C_rad/Cs3 """, @@ -13132,7 +13132,7 @@ kinetics = Arrhenius(A=(0.1212,'cm^3/(mol*s)'), n=4.34, Ea=(98.7424,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: H2;C_rad/H2/Cd """, @@ -13145,7 +13145,7 @@ kinetics = Arrhenius(A=(0.0458,'cm^3/(mol*s)'), n=4.34, Ea=(92.8848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: H2;C_rad/H/CdCs """, @@ -13158,7 +13158,7 @@ kinetics = Arrhenius(A=(0.0087,'cm^3/(mol*s)'), n=4.34, Ea=(94.9768,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: H2;C_rad/CdCs2 """, @@ -13171,7 +13171,7 @@ kinetics = Arrhenius(A=(0.1828,'cm^3/(mol*s)'), n=4.34, Ea=(127.612,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: H2;C_rad/H/CdCd """, @@ -13184,7 +13184,7 @@ kinetics = Arrhenius(A=(0.01,'cm^3/(mol*s)'), n=4.34, Ea=(129.286,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: H2;C_rad/CdCdCs """, @@ -13197,7 +13197,7 @@ kinetics = Arrhenius(A=(0.031,'cm^3/(mol*s)'), n=4.34, Ea=(93.7216,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: H2;C_rad/H2/Ct """, @@ -13210,7 +13210,7 @@ kinetics = Arrhenius(A=(0.01242,'cm^3/(mol*s)'), n=4.34, Ea=(80.8767,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: H2;C_rad/H/CtCs """, @@ -13223,7 +13223,7 @@ kinetics = Arrhenius(A=(0.0057,'cm^3/(mol*s)'), n=4.34, Ea=(79.496,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: H2;C_rad/CtCs2 """, @@ -13236,7 +13236,7 @@ kinetics = Arrhenius(A=(0.0556,'cm^3/(mol*s)'), n=4.34, Ea=(103.345,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: H2;C_rad/H/CtCt """, @@ -13249,7 +13249,7 @@ kinetics = Arrhenius(A=(0.00272,'cm^3/(mol*s)'), n=4.34, Ea=(107.947,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: H2;C_rad/CtCtCs """, @@ -13262,7 +13262,7 @@ kinetics = Arrhenius(A=(0.0562,'cm^3/(mol*s)'), n=4.34, Ea=(87.9142,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: H2;C_rad/H2/Cb """, @@ -13275,7 +13275,7 @@ kinetics = Arrhenius(A=(0.029,'cm^3/(mol*s)'), n=4.34, Ea=(79.9144,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: H2;C_rad/H/CbCs """, @@ -13288,7 +13288,7 @@ kinetics = Arrhenius(A=(0.00173,'cm^3/(mol*s)'), n=4.34, Ea=(78.5755,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: H2;C_rad/CbCs2 """, @@ -13301,7 +13301,7 @@ kinetics = Arrhenius(A=(0.01664,'cm^3/(mol*s)'), n=4.34, Ea=(16.3176,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: H2;Cd_rad/NonDeC """, @@ -13314,7 +13314,7 @@ kinetics = Arrhenius(A=(0.01114,'cm^3/(mol*s)'), n=4.34, Ea=(44.7688,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: H2;Cd_rad/Cd """, @@ -13327,7 +13327,7 @@ kinetics = Arrhenius(A=(0.0686,'cm^3/(mol*s)'), n=4.34, Ea=(74.4752,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: H2;Cd_Cdd_rad/H """, @@ -13340,7 +13340,7 @@ kinetics = Arrhenius(A=(0.00262,'cm^3/(mol*s)'), n=4.34, Ea=(33.472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: H2;Cd_rad/Ct """, @@ -13353,7 +13353,7 @@ kinetics = Arrhenius(A=(0.00896,'cm^3/(mol*s)'), n=4.34, Ea=(69.0778,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: H2;C_rad/H2/S """, @@ -13366,7 +13366,7 @@ kinetics = Arrhenius(A=(0.0306,'cm^3/(mol*s)'), n=4.34, Ea=(57.1953,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: H2;C_rad/H/CsS """, @@ -13379,7 +13379,7 @@ kinetics = Arrhenius(A=(0.0216,'cm^3/(mol*s)'), n=4.34, Ea=(53.1368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: H2;C_rad/Cs2S """, @@ -13392,7 +13392,7 @@ kinetics = Arrhenius(A=(0.0732,'cm^3/(mol*s)'), n=4.34, Ea=(99.9976,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: H2;C_rad/H2/CS """, @@ -13405,7 +13405,7 @@ kinetics = Arrhenius(A=(0.1388,'cm^3/(mol*s)'), n=4.34, Ea=(112.131,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: H2;C_rad/H/CSCs """, @@ -13418,7 +13418,7 @@ kinetics = Arrhenius(A=(0.078,'cm^3/(mol*s)'), n=4.34, Ea=(122.173,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: H2;C_rad/CSCs2 """, @@ -13431,7 +13431,7 @@ kinetics = Arrhenius(A=(0.0576,'cm^3/(mol*s)'), n=4.34, Ea=(21.3384,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: H2;Cd_rad/NonDeS """, @@ -13444,7 +13444,7 @@ kinetics = Arrhenius(A=(0.0964,'cm^3/(mol*s)'), n=4.34, Ea=(76.9856,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: H2;Cd_rad/CS """, @@ -13457,7 +13457,7 @@ kinetics = Arrhenius(A=(0.1448,'cm^3/(mol*s)'), n=4.34, Ea=(103.554,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: H2;C_rad/H/CdS """, @@ -13470,7 +13470,7 @@ kinetics = Arrhenius(A=(0.0226,'cm^3/(mol*s)'), n=4.34, Ea=(100.416,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: H2;C_rad/CdCsS """, @@ -13483,7 +13483,7 @@ kinetics = Arrhenius(A=(1.138,'cm^3/(mol*s)'), n=4.34, Ea=(151.544,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: H2;C_rad/H/CSS """, @@ -13496,7 +13496,7 @@ kinetics = Arrhenius(A=(0.368,'cm^3/(mol*s)'), n=4.34, Ea=(150.289,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: H2;C_rad/CSCsS """, @@ -13509,7 +13509,7 @@ kinetics = Arrhenius(A=(0.0734,'cm^3/(mol*s)'), n=4.34, Ea=(92.4664,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: H2;C_rad/H/CtS """, @@ -13522,7 +13522,7 @@ kinetics = Arrhenius(A=(0.0352,'cm^3/(mol*s)'), n=4.34, Ea=(95.8136,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: H2;C_rad/CtCsS """, @@ -13535,7 +13535,7 @@ kinetics = Arrhenius(A=(0.0346,'cm^3/(mol*s)'), n=4.34, Ea=(91.0438,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: H2;C_rad/H/CbS """, @@ -13548,7 +13548,7 @@ kinetics = Arrhenius(A=(0.01526,'cm^3/(mol*s)'), n=4.34, Ea=(87.4456,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: H2;C_rad/CbCsS """, @@ -13561,7 +13561,7 @@ kinetics = Arrhenius(A=(0.0832,'cm^3/(mol*s)'), n=4.34, Ea=(61.0864,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: H2;CS_pri_rad """, @@ -13574,7 +13574,7 @@ kinetics = Arrhenius(A=(0.0646,'cm^3/(mol*s)'), n=4.34, Ea=(59.8312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: H2;CS_rad/Cs """, @@ -13587,7 +13587,7 @@ kinetics = Arrhenius(A=(0.0992,'cm^3/(mol*s)'), n=4.34, Ea=(70.7096,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: H2;CS_rad/S """, @@ -13600,7 +13600,7 @@ kinetics = Arrhenius(A=(0.0348,'cm^3/(mol*s)'), n=4.34, Ea=(71.9648,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: H2;CS_rad/Cd """, @@ -13613,7 +13613,7 @@ kinetics = Arrhenius(A=(0.0974,'cm^3/(mol*s)'), n=4.34, Ea=(1.29704,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: H2;CS_rad/Ct """, @@ -13626,7 +13626,7 @@ kinetics = Arrhenius(A=(0.876,'cm^3/(mol*s)'), n=4.34, Ea=(34.3088,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C_methane;H_rad """, @@ -13639,7 +13639,7 @@ kinetics = Arrhenius(A=(0.00616,'cm^3/(mol*s)'), n=4.34, Ea=(52.7184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C_methane;C_rad/Cs3 """, @@ -13652,7 +13652,7 @@ kinetics = Arrhenius(A=(0.112,'cm^3/(mol*s)'), n=4.34, Ea=(96.6504,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C_methane;C_rad/H2/Cd """, @@ -13665,7 +13665,7 @@ kinetics = Arrhenius(A=(0.0424,'cm^3/(mol*s)'), n=4.34, Ea=(104.182,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C_methane;C_rad/H/CdCs """, @@ -13678,7 +13678,7 @@ kinetics = Arrhenius(A=(0.00804,'cm^3/(mol*s)'), n=4.34, Ea=(105.855,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C_methane;C_rad/CdCs2 """, @@ -13691,7 +13691,7 @@ kinetics = Arrhenius(A=(0.1692,'cm^3/(mol*s)'), n=4.34, Ea=(138.49,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C_methane;C_rad/H/CdCd """, @@ -13704,7 +13704,7 @@ kinetics = Arrhenius(A=(0.00924,'cm^3/(mol*s)'), n=4.34, Ea=(140.582,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C_methane;C_rad/CdCdCs """, @@ -13717,7 +13717,7 @@ kinetics = Arrhenius(A=(0.02864,'cm^3/(mol*s)'), n=4.34, Ea=(80.7512,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C_methane;C_rad/H2/Ct """, @@ -13730,7 +13730,7 @@ kinetics = Arrhenius(A=(0.01148,'cm^3/(mol*s)'), n=4.34, Ea=(87.4456,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C_methane;C_rad/H/CtCs """, @@ -13743,7 +13743,7 @@ kinetics = Arrhenius(A=(0.00528,'cm^3/(mol*s)'), n=4.34, Ea=(90.7928,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C_methane;C_rad/CtCs2 """, @@ -13756,7 +13756,7 @@ kinetics = Arrhenius(A=(0.0512,'cm^3/(mol*s)'), n=4.34, Ea=(114.642,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C_methane;C_rad/H/CtCt """, @@ -13769,7 +13769,7 @@ kinetics = Arrhenius(A=(0.002524,'cm^3/(mol*s)'), n=4.34, Ea=(118.826,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C_methane;C_rad/CtCtCs """, @@ -13782,7 +13782,7 @@ kinetics = Arrhenius(A=(0.052,'cm^3/(mol*s)'), n=4.34, Ea=(87.864,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C_methane;C_rad/H2/Cb """, @@ -13795,7 +13795,7 @@ kinetics = Arrhenius(A=(0.02676,'cm^3/(mol*s)'), n=4.34, Ea=(91.2112,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C_methane;C_rad/H/CbCs """, @@ -13808,7 +13808,7 @@ kinetics = Arrhenius(A=(0.0016,'cm^3/(mol*s)'), n=4.34, Ea=(89.5376,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C_methane;C_rad/CbCs2 """, @@ -13821,7 +13821,7 @@ kinetics = Arrhenius(A=(0.02236,'cm^3/(mol*s)'), n=4.34, Ea=(23.8488,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C_methane;Cd_pri_rad """, @@ -13834,7 +13834,7 @@ kinetics = Arrhenius(A=(0.0154,'cm^3/(mol*s)'), n=4.34, Ea=(27.6144,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C_methane;Cd_rad/NonDeC """, @@ -13847,7 +13847,7 @@ kinetics = Arrhenius(A=(0.01032,'cm^3/(mol*s)'), n=4.34, Ea=(56.0656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C_methane;Cd_rad/Cd """, @@ -13860,7 +13860,7 @@ kinetics = Arrhenius(A=(0.0636,'cm^3/(mol*s)'), n=4.34, Ea=(85.772,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C_methane;Cd_Cdd_rad/H """, @@ -13873,7 +13873,7 @@ kinetics = Arrhenius(A=(0.00828,'cm^3/(mol*s)'), n=4.34, Ea=(65.2704,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C_methane;C_rad/H2/S """, @@ -13886,7 +13886,7 @@ kinetics = Arrhenius(A=(0.00242,'cm^3/(mol*s)'), n=4.34, Ea=(44.7688,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C_methane;Cd_rad/Ct """, @@ -13899,7 +13899,7 @@ kinetics = Arrhenius(A=(0.02832,'cm^3/(mol*s)'), n=4.34, Ea=(65.2704,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C_methane;C_rad/H/CsS """, @@ -13912,7 +13912,7 @@ kinetics = Arrhenius(A=(0.02004,'cm^3/(mol*s)'), n=4.34, Ea=(64.4336,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C_methane;C_rad/Cs2S """, @@ -13925,7 +13925,7 @@ kinetics = Arrhenius(A=(0.0676,'cm^3/(mol*s)'), n=4.34, Ea=(111.294,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C_methane;C_rad/H2/CS """, @@ -13938,7 +13938,7 @@ kinetics = Arrhenius(A=(0.1284,'cm^3/(mol*s)'), n=4.34, Ea=(123.428,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C_methane;C_rad/H/CSCs """, @@ -13951,7 +13951,7 @@ kinetics = Arrhenius(A=(0.0724,'cm^3/(mol*s)'), n=4.34, Ea=(133.47,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C_methane;C_rad/CSCs2 """, @@ -13964,7 +13964,7 @@ kinetics = Arrhenius(A=(0.0532,'cm^3/(mol*s)'), n=4.34, Ea=(32.6352,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C_methane;Cd_rad/NonDeS """, @@ -13977,7 +13977,7 @@ kinetics = Arrhenius(A=(0.0892,'cm^3/(mol*s)'), n=4.34, Ea=(87.864,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C_methane;Cd_rad/CS """, @@ -13990,7 +13990,7 @@ kinetics = Arrhenius(A=(0.134,'cm^3/(mol*s)'), n=4.34, Ea=(111.713,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C_methane;C_rad/H/CdS """, @@ -14003,7 +14003,7 @@ kinetics = Arrhenius(A=(0.021,'cm^3/(mol*s)'), n=4.34, Ea=(111.713,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C_methane;C_rad/CdCsS """, @@ -14016,7 +14016,7 @@ kinetics = Arrhenius(A=(1.052,'cm^3/(mol*s)'), n=4.34, Ea=(151.461,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C_methane;C_rad/H/CSS """, @@ -14029,7 +14029,7 @@ kinetics = Arrhenius(A=(0.3412,'cm^3/(mol*s)'), n=4.34, Ea=(157.318,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C_methane;C_rad/CSCsS """, @@ -14042,7 +14042,7 @@ kinetics = Arrhenius(A=(0.068,'cm^3/(mol*s)'), n=4.34, Ea=(103.345,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C_methane;C_rad/H/CtS """, @@ -14055,7 +14055,7 @@ kinetics = Arrhenius(A=(0.0326,'cm^3/(mol*s)'), n=4.34, Ea=(106.692,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C_methane;C_rad/CtCsS """, @@ -14068,7 +14068,7 @@ kinetics = Arrhenius(A=(0.03212,'cm^3/(mol*s)'), n=4.34, Ea=(102.09,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C_methane;C_rad/H/CbS """, @@ -14081,7 +14081,7 @@ kinetics = Arrhenius(A=(0.01412,'cm^3/(mol*s)'), n=4.34, Ea=(98.324,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C_methane;C_rad/CbCsS """, @@ -14094,7 +14094,7 @@ kinetics = Arrhenius(A=(0.0768,'cm^3/(mol*s)'), n=4.34, Ea=(71.9648,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C_methane;CS_pri_rad """, @@ -14107,7 +14107,7 @@ kinetics = Arrhenius(A=(0.06,'cm^3/(mol*s)'), n=4.34, Ea=(71.128,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C_methane;CS_rad/Cs """, @@ -14120,7 +14120,7 @@ kinetics = Arrhenius(A=(0.0916,'cm^3/(mol*s)'), n=4.34, Ea=(82.0064,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C_methane;CS_rad/S """, @@ -14133,7 +14133,7 @@ kinetics = Arrhenius(A=(0.03224,'cm^3/(mol*s)'), n=4.34, Ea=(82.8432,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C_methane;CS_rad/Cd """, @@ -14146,7 +14146,7 @@ kinetics = Arrhenius(A=(0.09,'cm^3/(mol*s)'), n=4.34, Ea=(98.324,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C_methane;CS_rad/Ct """, @@ -14159,7 +14159,7 @@ kinetics = Arrhenius(A=(0.00636,'cm^3/(mol*s)'), n=4.34, Ea=(41.4216,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cs;C_rad/H/NonDeC """, @@ -14172,7 +14172,7 @@ kinetics = Arrhenius(A=(0.00636,'cm^3/(mol*s)'), n=4.34, Ea=(40.5848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cs;C_rad/Cs3 """, @@ -14185,7 +14185,7 @@ kinetics = Arrhenius(A=(0.1752,'cm^3/(mol*s)'), n=4.34, Ea=(82.4248,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cs;C_rad/H2/Cd """, @@ -14198,7 +14198,7 @@ kinetics = Arrhenius(A=(0.054,'cm^3/(mol*s)'), n=4.34, Ea=(89.1192,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cs;C_rad/H/CdCs """, @@ -14211,7 +14211,7 @@ kinetics = Arrhenius(A=(0.0084,'cm^3/(mol*s)'), n=4.34, Ea=(90.3744,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cs;C_rad/CdCs2 """, @@ -14224,7 +14224,7 @@ kinetics = Arrhenius(A=(0.2166,'cm^3/(mol*s)'), n=4.34, Ea=(119.662,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cs;C_rad/H/CdCd """, @@ -14237,7 +14237,7 @@ kinetics = Arrhenius(A=(0.00966,'cm^3/(mol*s)'), n=4.34, Ea=(120.918,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cs;C_rad/CdCdCs """, @@ -14250,7 +14250,7 @@ kinetics = Arrhenius(A=(0.04464,'cm^3/(mol*s)'), n=4.34, Ea=(66.5256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cs;C_rad/H2/Ct """, @@ -14263,7 +14263,7 @@ kinetics = Arrhenius(A=(0.01464,'cm^3/(mol*s)'), n=4.34, Ea=(72.3832,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cs;C_rad/H/CtCs """, @@ -14276,7 +14276,7 @@ kinetics = Arrhenius(A=(0.00549,'cm^3/(mol*s)'), n=4.34, Ea=(75.312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cs;C_rad/CtCs2 """, @@ -14289,7 +14289,7 @@ kinetics = Arrhenius(A=(0.066,'cm^3/(mol*s)'), n=4.34, Ea=(95.8136,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cs;C_rad/H/CtCt """, @@ -14302,7 +14302,7 @@ kinetics = Arrhenius(A=(0.00264,'cm^3/(mol*s)'), n=4.34, Ea=(99.5792,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cs;C_rad/CtCtCs """, @@ -14315,7 +14315,7 @@ kinetics = Arrhenius(A=(0.081,'cm^3/(mol*s)'), n=4.34, Ea=(73.6384,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cs;C_rad/H2/Cb """, @@ -14328,7 +14328,7 @@ kinetics = Arrhenius(A=(0.03408,'cm^3/(mol*s)'), n=4.34, Ea=(76.1488,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cs;C_rad/H/CbCs """, @@ -14341,7 +14341,7 @@ kinetics = Arrhenius(A=(0.001668,'cm^3/(mol*s)'), n=4.34, Ea=(74.0568,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cs;C_rad/CbCs2 """, @@ -14354,7 +14354,7 @@ kinetics = Arrhenius(A=(0.04248,'cm^3/(mol*s)'), n=4.34, Ea=(14.2256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cs;Cd_pri_rad """, @@ -14367,7 +14367,7 @@ kinetics = Arrhenius(A=(0.02388,'cm^3/(mol*s)'), n=4.34, Ea=(17.1544,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cs;Cd_rad/NonDeC """, @@ -14380,7 +14380,7 @@ kinetics = Arrhenius(A=(0.01962,'cm^3/(mol*s)'), n=4.34, Ea=(46.024,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cs;Cd_rad/Cd """, @@ -14393,7 +14393,7 @@ kinetics = Arrhenius(A=(0.004602,'cm^3/(mol*s)'), n=4.34, Ea=(34.7272,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cs;Cd_rad/Ct """, @@ -14406,7 +14406,7 @@ kinetics = Arrhenius(A=(0.01518,'cm^3/(mol*s)'), n=4.34, Ea=(52.3,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cs;C_rad/H2/S """, @@ -14419,7 +14419,7 @@ kinetics = Arrhenius(A=(0.099,'cm^3/(mol*s)'), n=4.34, Ea=(71.128,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cs;Cd_Cdd_rad/H """, @@ -14432,7 +14432,7 @@ kinetics = Arrhenius(A=(0.04236,'cm^3/(mol*s)'), n=4.34, Ea=(51.8816,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cs;C_rad/H/CsS """, @@ -14445,7 +14445,7 @@ kinetics = Arrhenius(A=(0.02448,'cm^3/(mol*s)'), n=4.34, Ea=(50.208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cs;C_rad/Cs2S """, @@ -14458,7 +14458,7 @@ kinetics = Arrhenius(A=(0.0882,'cm^3/(mol*s)'), n=4.34, Ea=(94.5584,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cs;C_rad/H2/CS """, @@ -14471,7 +14471,7 @@ kinetics = Arrhenius(A=(0.1362,'cm^3/(mol*s)'), n=4.34, Ea=(106.274,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cs;C_rad/H/CSCs """, @@ -14484,7 +14484,7 @@ kinetics = Arrhenius(A=(0.0624,'cm^3/(mol*s)'), n=4.34, Ea=(115.478,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cs;C_rad/CSCs2 """, @@ -14497,7 +14497,7 @@ kinetics = Arrhenius(A=(0.069,'cm^3/(mol*s)'), n=4.34, Ea=(16.3176,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cs;Cd_rad/NonDeS """, @@ -14510,7 +14510,7 @@ kinetics = Arrhenius(A=(0.1698,'cm^3/(mol*s)'), n=4.34, Ea=(78.2408,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cs;Cd_rad/CS """, @@ -14523,7 +14523,7 @@ kinetics = Arrhenius(A=(0.2016,'cm^3/(mol*s)'), n=4.34, Ea=(94.5584,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cs;C_rad/H/CdS """, @@ -14536,7 +14536,7 @@ kinetics = Arrhenius(A=(0.0258,'cm^3/(mol*s)'), n=4.34, Ea=(93.7216,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cs;C_rad/CdCsS """, @@ -14549,7 +14549,7 @@ kinetics = Arrhenius(A=(1.32,'cm^3/(mol*s)'), n=4.34, Ea=(131.796,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cs;C_rad/H/CSS """, @@ -14562,7 +14562,7 @@ kinetics = Arrhenius(A=(0.3492,'cm^3/(mol*s)'), n=4.34, Ea=(136.817,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cs;C_rad/CSCsS """, @@ -14575,7 +14575,7 @@ kinetics = Arrhenius(A=(0.102,'cm^3/(mol*s)'), n=4.34, Ea=(86.1904,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cs;C_rad/H/CtS """, @@ -14588,7 +14588,7 @@ kinetics = Arrhenius(A=(0.04002,'cm^3/(mol*s)'), n=4.34, Ea=(88.7008,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cs;C_rad/CtCsS """, @@ -14601,7 +14601,7 @@ kinetics = Arrhenius(A=(0.04824,'cm^3/(mol*s)'), n=4.34, Ea=(84.9352,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cs;C_rad/H/CbS """, @@ -14614,7 +14614,7 @@ kinetics = Arrhenius(A=(0.01734,'cm^3/(mol*s)'), n=4.34, Ea=(80.3328,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cs;C_rad/CbCsS """, @@ -14627,7 +14627,7 @@ kinetics = Arrhenius(A=(0.1464,'cm^3/(mol*s)'), n=4.34, Ea=(62.3416,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cs;CS_pri_rad """, @@ -14640,7 +14640,7 @@ kinetics = Arrhenius(A=(0.093,'cm^3/(mol*s)'), n=4.34, Ea=(60.668,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cs;CS_rad/Cs """, @@ -14653,7 +14653,7 @@ kinetics = Arrhenius(A=(0.168,'cm^3/(mol*s)'), n=4.34, Ea=(69.036,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cs;CS_rad/S """, @@ -14666,7 +14666,7 @@ kinetics = Arrhenius(A=(0.0612,'cm^3/(mol*s)'), n=4.34, Ea=(73.22,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cs;CS_rad/Cd """, @@ -14679,7 +14679,7 @@ kinetics = Arrhenius(A=(0.1716,'cm^3/(mol*s)'), n=4.34, Ea=(88.7008,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cs;CS_rad/Ct """, @@ -14692,7 +14692,7 @@ kinetics = Arrhenius(A=(0.678,'cm^3/(mol*s)'), n=4.34, Ea=(15.8992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC;H_rad """, @@ -14705,7 +14705,7 @@ kinetics = Arrhenius(A=(0.01606,'cm^3/(mol*s)'), n=4.34, Ea=(27.6562,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC;C_methyl """, @@ -14718,7 +14718,7 @@ kinetics = Arrhenius(A=(0.00184,'cm^3/(mol*s)'), n=4.34, Ea=(29.288,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/H2/Cs """, @@ -14731,7 +14731,7 @@ kinetics = Arrhenius(A=(0.001416,'cm^3/(mol*s)'), n=4.34, Ea=(30.1248,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/Cs3 """, @@ -14744,7 +14744,7 @@ kinetics = Arrhenius(A=(0.0584,'cm^3/(mol*s)'), n=4.34, Ea=(69.4544,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/H2/Cd """, @@ -14757,7 +14757,7 @@ kinetics = Arrhenius(A=(0.01476,'cm^3/(mol*s)'), n=4.34, Ea=(75.312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/H/CdCs """, @@ -14770,7 +14770,7 @@ kinetics = Arrhenius(A=(0.00187,'cm^3/(mol*s)'), n=4.34, Ea=(75.7304,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/CdCs2 """, @@ -14783,7 +14783,7 @@ kinetics = Arrhenius(A=(0.0594,'cm^3/(mol*s)'), n=4.34, Ea=(102.508,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/H/CdCd """, @@ -14796,7 +14796,7 @@ kinetics = Arrhenius(A=(0.00216,'cm^3/(mol*s)'), n=4.34, Ea=(102.926,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/CdCdCs """, @@ -14809,7 +14809,7 @@ kinetics = Arrhenius(A=(0.01494,'cm^3/(mol*s)'), n=4.34, Ea=(59.9149,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/H2/Ct """, @@ -14822,7 +14822,7 @@ kinetics = Arrhenius(A=(0.004,'cm^3/(mol*s)'), n=4.34, Ea=(58.576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/H/CtCs """, @@ -14835,7 +14835,7 @@ kinetics = Arrhenius(A=(0.001226,'cm^3/(mol*s)'), n=4.34, Ea=(60.668,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/CtCs2 """, @@ -14848,7 +14848,7 @@ kinetics = Arrhenius(A=(0.01804,'cm^3/(mol*s)'), n=4.34, Ea=(78.2408,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/H/CtCt """, @@ -14861,7 +14861,7 @@ kinetics = Arrhenius(A=(0.000592,'cm^3/(mol*s)'), n=4.34, Ea=(81.1696,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/CtCtCs """, @@ -14874,7 +14874,7 @@ kinetics = Arrhenius(A=(0.0272,'cm^3/(mol*s)'), n=4.34, Ea=(60.668,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/H2/Cb """, @@ -14887,7 +14887,7 @@ kinetics = Arrhenius(A=(0.00932,'cm^3/(mol*s)'), n=4.34, Ea=(62.76,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/H/CbCs """, @@ -14900,7 +14900,7 @@ kinetics = Arrhenius(A=(0.000372,'cm^3/(mol*s)'), n=4.34, Ea=(59.4128,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/CbCs2 """, @@ -14913,7 +14913,7 @@ kinetics = Arrhenius(A=(0.00796,'cm^3/(mol*s)'), n=4.34, Ea=(7.9496,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC;Cd_rad/NonDeC """, @@ -14926,7 +14926,7 @@ kinetics = Arrhenius(A=(0.008,'cm^3/(mol*s)'), n=4.34, Ea=(37.656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC;Cd_rad/Cd """, @@ -14939,7 +14939,7 @@ kinetics = Arrhenius(A=(0.022,'cm^3/(mol*s)'), n=4.34, Ea=(-5.4392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC;Cb_rad """, @@ -14952,7 +14952,7 @@ kinetics = Arrhenius(A=(0.001878,'cm^3/(mol*s)'), n=4.34, Ea=(26.3592,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC;Cd_rad/Ct """, @@ -14965,7 +14965,7 @@ kinetics = Arrhenius(A=(0.00596,'cm^3/(mol*s)'), n=4.34, Ea=(41.0032,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/H2/S """, @@ -14978,7 +14978,7 @@ kinetics = Arrhenius(A=(0.01362,'cm^3/(mol*s)'), n=4.34, Ea=(39.748,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/H/CsS """, @@ -14991,7 +14991,7 @@ kinetics = Arrhenius(A=(0.0332,'cm^3/(mol*s)'), n=4.34, Ea=(58.576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC;Cd_Cdd_rad/H """, @@ -15004,7 +15004,7 @@ kinetics = Arrhenius(A=(0.00642,'cm^3/(mol*s)'), n=4.34, Ea=(37.2376,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/Cs2S """, @@ -15017,7 +15017,7 @@ kinetics = Arrhenius(A=(0.0246,'cm^3/(mol*s)'), n=4.34, Ea=(79.496,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/H2/CS """, @@ -15030,7 +15030,7 @@ kinetics = Arrhenius(A=(0.031,'cm^3/(mol*s)'), n=4.34, Ea=(90.3744,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/H/CSCs """, @@ -15043,7 +15043,7 @@ kinetics = Arrhenius(A=(0.01164,'cm^3/(mol*s)'), n=4.34, Ea=(99.1608,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/CSCs2 """, @@ -15056,7 +15056,7 @@ kinetics = Arrhenius(A=(0.0193,'cm^3/(mol*s)'), n=4.34, Ea=(0.8368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC;Cd_rad/NonDeS """, @@ -15069,7 +15069,7 @@ kinetics = Arrhenius(A=(0.0692,'cm^3/(mol*s)'), n=4.34, Ea=(69.8728,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC;Cd_rad/CS """, @@ -15082,7 +15082,7 @@ kinetics = Arrhenius(A=(0.065,'cm^3/(mol*s)'), n=4.34, Ea=(78.6592,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/H/CdS """, @@ -15095,7 +15095,7 @@ kinetics = Arrhenius(A=(0.0068,'cm^3/(mol*s)'), n=4.34, Ea=(76.9856,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/CdCsS """, @@ -15108,7 +15108,7 @@ kinetics = Arrhenius(A=(0.354,'cm^3/(mol*s)'), n=4.34, Ea=(117.738,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/H/CSS """, @@ -15121,7 +15121,7 @@ kinetics = Arrhenius(A=(0.0766,'cm^3/(mol*s)'), n=4.34, Ea=(117.989,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/CSCsS """, @@ -15134,7 +15134,7 @@ kinetics = Arrhenius(A=(0.033,'cm^3/(mol*s)'), n=4.34, Ea=(70.2912,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/H/CtS """, @@ -15147,7 +15147,7 @@ kinetics = Arrhenius(A=(0.01056,'cm^3/(mol*s)'), n=4.34, Ea=(71.9648,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/CtCsS """, @@ -15160,7 +15160,7 @@ kinetics = Arrhenius(A=(0.01556,'cm^3/(mol*s)'), n=4.34, Ea=(69.036,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/H/CbS """, @@ -15173,7 +15173,7 @@ kinetics = Arrhenius(A=(0.00458,'cm^3/(mol*s)'), n=4.34, Ea=(63.5968,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/CbCsS """, @@ -15186,7 +15186,7 @@ kinetics = Arrhenius(A=(0.0596,'cm^3/(mol*s)'), n=4.34, Ea=(53.9736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC;CS_pri_rad """, @@ -15199,7 +15199,7 @@ kinetics = Arrhenius(A=(0.031,'cm^3/(mol*s)'), n=4.34, Ea=(51.4632,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC;CS_rad/Cs """, @@ -15212,7 +15212,7 @@ kinetics = Arrhenius(A=(0.066,'cm^3/(mol*s)'), n=4.34, Ea=(57.7392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC;CS_rad/S """, @@ -15225,7 +15225,7 @@ kinetics = Arrhenius(A=(0.025,'cm^3/(mol*s)'), n=4.34, Ea=(64.852,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC;CS_rad/Cd """, @@ -15238,7 +15238,7 @@ kinetics = Arrhenius(A=(0.07,'cm^3/(mol*s)'), n=4.34, Ea=(80.3328,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC;CS_rad/Ct """, @@ -15251,7 +15251,7 @@ kinetics = Arrhenius(A=(0.476,'cm^3/(mol*s)'), n=4.34, Ea=(8.368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3;H_rad """, @@ -15264,7 +15264,7 @@ kinetics = Arrhenius(A=(0.0113,'cm^3/(mol*s)'), n=4.34, Ea=(32.175,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3;C_methyl """, @@ -15277,7 +15277,7 @@ kinetics = Arrhenius(A=(0.00106,'cm^3/(mol*s)'), n=4.34, Ea=(20.92,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3;C_rad/H2/Cs """, @@ -15290,7 +15290,7 @@ kinetics = Arrhenius(A=(0.000811,'cm^3/(mol*s)'), n=4.34, Ea=(22.1752,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3;C_rad/H/NonDeC """, @@ -15303,7 +15303,7 @@ kinetics = Arrhenius(A=(0.0338,'cm^3/(mol*s)'), n=4.34, Ea=(69.4544,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3;C_rad/H2/Cd """, @@ -15316,7 +15316,7 @@ kinetics = Arrhenius(A=(0.00695,'cm^3/(mol*s)'), n=4.34, Ea=(62.3416,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3;C_rad/H/CdCs """, @@ -15329,7 +15329,7 @@ kinetics = Arrhenius(A=(0.000719,'cm^3/(mol*s)'), n=4.34, Ea=(62.3416,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3;C_rad/CdCs2 """, @@ -15342,7 +15342,7 @@ kinetics = Arrhenius(A=(0.0281,'cm^3/(mol*s)'), n=4.34, Ea=(95.7718,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3;C_rad/H/CdCd """, @@ -15355,7 +15355,7 @@ kinetics = Arrhenius(A=(0.000837,'cm^3/(mol*s)'), n=4.34, Ea=(85.3536,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3;C_rad/CdCdCs """, @@ -15368,7 +15368,7 @@ kinetics = Arrhenius(A=(0.00862,'cm^3/(mol*s)'), n=4.34, Ea=(64.4336,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3;C_rad/H2/Ct """, @@ -15381,7 +15381,7 @@ kinetics = Arrhenius(A=(0.00189,'cm^3/(mol*s)'), n=4.34, Ea=(51.5887,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3;C_rad/H/CtCs """, @@ -15394,7 +15394,7 @@ kinetics = Arrhenius(A=(0.000471,'cm^3/(mol*s)'), n=4.34, Ea=(49.4549,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3;C_rad/CtCs2 """, @@ -15407,7 +15407,7 @@ kinetics = Arrhenius(A=(0.00854,'cm^3/(mol*s)'), n=4.34, Ea=(61.5048,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3;C_rad/H/CtCt """, @@ -15420,7 +15420,7 @@ kinetics = Arrhenius(A=(0.000229,'cm^3/(mol*s)'), n=4.34, Ea=(63.5968,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3;C_rad/CtCtCs """, @@ -15433,7 +15433,7 @@ kinetics = Arrhenius(A=(0.0157,'cm^3/(mol*s)'), n=4.34, Ea=(58.6262,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3;C_rad/H2/Cb """, @@ -15446,7 +15446,7 @@ kinetics = Arrhenius(A=(0.00439,'cm^3/(mol*s)'), n=4.34, Ea=(49.7896,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3;C_rad/H/CbCs """, @@ -15459,7 +15459,7 @@ kinetics = Arrhenius(A=(0.000143,'cm^3/(mol*s)'), n=4.34, Ea=(49.2875,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3;C_rad/CbCs2 """, @@ -15472,7 +15472,7 @@ kinetics = Arrhenius(A=(0.00457,'cm^3/(mol*s)'), n=4.34, Ea=(-0.4184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3;Cd_rad/NonDeC """, @@ -15485,7 +15485,7 @@ kinetics = Arrhenius(A=(0.00562,'cm^3/(mol*s)'), n=4.34, Ea=(30.1248,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3;Cd_rad/Cd """, @@ -15498,7 +15498,7 @@ kinetics = Arrhenius(A=(0.0155,'cm^3/(mol*s)'), n=4.34, Ea=(-13.3888,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3;Cb_rad """, @@ -15511,7 +15511,7 @@ kinetics = Arrhenius(A=(0.00132,'cm^3/(mol*s)'), n=4.34, Ea=(18.828,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3;Cd_rad/Ct """, @@ -15524,7 +15524,7 @@ kinetics = Arrhenius(A=(0.00404,'cm^3/(mol*s)'), n=4.34, Ea=(39.7898,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3;C_rad/H2/S """, @@ -15537,7 +15537,7 @@ kinetics = Arrhenius(A=(0.00753,'cm^3/(mol*s)'), n=4.34, Ea=(28.0328,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3;C_rad/H/CsS """, @@ -15550,7 +15550,7 @@ kinetics = Arrhenius(A=(0.0029,'cm^3/(mol*s)'), n=4.34, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3;C_rad/Cs2S """, @@ -15563,7 +15563,7 @@ kinetics = Arrhenius(A=(0.0191,'cm^3/(mol*s)'), n=4.34, Ea=(46.024,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3;Cd_Cdd_rad/H """, @@ -15576,7 +15576,7 @@ kinetics = Arrhenius(A=(0.0118,'cm^3/(mol*s)'), n=4.34, Ea=(64.852,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3;C_rad/H2/CS """, @@ -15589,7 +15589,7 @@ kinetics = Arrhenius(A=(0.0122,'cm^3/(mol*s)'), n=4.34, Ea=(74.8936,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3;C_rad/H/CSCs """, @@ -15602,7 +15602,7 @@ kinetics = Arrhenius(A=(0.00373,'cm^3/(mol*s)'), n=4.34, Ea=(82.8432,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3;C_rad/CSCs2 """, @@ -15615,7 +15615,7 @@ kinetics = Arrhenius(A=(0.00927,'cm^3/(mol*s)'), n=4.34, Ea=(-13.8072,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3;Cd_rad/NonDeS """, @@ -15628,7 +15628,7 @@ kinetics = Arrhenius(A=(0.0487,'cm^3/(mol*s)'), n=4.34, Ea=(62.3416,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3;Cd_rad/CS """, @@ -15641,7 +15641,7 @@ kinetics = Arrhenius(A=(0.0361,'cm^3/(mol*s)'), n=4.34, Ea=(74.266,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3;C_rad/H/CdS """, @@ -15654,7 +15654,7 @@ kinetics = Arrhenius(A=(0.00308,'cm^3/(mol*s)'), n=4.34, Ea=(69.7891,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3;C_rad/CdCsS """, @@ -15667,7 +15667,7 @@ kinetics = Arrhenius(A=(0.164,'cm^3/(mol*s)'), n=4.34, Ea=(122.256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3;C_rad/H/CSS """, @@ -15680,7 +15680,7 @@ kinetics = Arrhenius(A=(0.029,'cm^3/(mol*s)'), n=4.34, Ea=(121.001,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3;C_rad/CSCsS """, @@ -15693,7 +15693,7 @@ kinetics = Arrhenius(A=(0.0183,'cm^3/(mol*s)'), n=4.34, Ea=(57.781,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3;C_rad/H/CtS """, @@ -15706,7 +15706,7 @@ kinetics = Arrhenius(A=(0.00479,'cm^3/(mol*s)'), n=4.34, Ea=(56.0656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3;C_rad/CtCsS """, @@ -15719,7 +15719,7 @@ kinetics = Arrhenius(A=(0.00865,'cm^3/(mol*s)'), n=4.34, Ea=(61.7558,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3;C_rad/H/CbS """, @@ -15732,7 +15732,7 @@ kinetics = Arrhenius(A=(0.00207,'cm^3/(mol*s)'), n=4.34, Ea=(50.8774,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3;C_rad/CbCsS """, @@ -15745,7 +15745,7 @@ kinetics = Arrhenius(A=(0.0419,'cm^3/(mol*s)'), n=4.34, Ea=(46.024,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3;CS_pri_rad """, @@ -15758,7 +15758,7 @@ kinetics = Arrhenius(A=(0.0178,'cm^3/(mol*s)'), n=4.34, Ea=(43.0952,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3;CS_rad/Cs """, @@ -15771,7 +15771,7 @@ kinetics = Arrhenius(A=(0.0448,'cm^3/(mol*s)'), n=4.34, Ea=(46.8608,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3;CS_rad/S """, @@ -15784,7 +15784,7 @@ kinetics = Arrhenius(A=(0.0176,'cm^3/(mol*s)'), n=4.34, Ea=(57.3208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3;CS_rad/Cd """, @@ -15797,7 +15797,7 @@ kinetics = Arrhenius(A=(0.0492,'cm^3/(mol*s)'), n=4.34, Ea=(72.3832,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3;CS_rad/Ct """, @@ -15810,7 +15810,7 @@ kinetics = Arrhenius(A=(0.2607,'cm^3/(mol*s)'), n=4.34, Ea=(10.8784,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cd;H_rad """, @@ -15823,7 +15823,7 @@ kinetics = Arrhenius(A=(0.00618,'cm^3/(mol*s)'), n=4.34, Ea=(19.6648,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cd;C_methyl """, @@ -15836,7 +15836,7 @@ kinetics = Arrhenius(A=(0.00087,'cm^3/(mol*s)'), n=4.34, Ea=(20.92,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cd;C_rad/H2/Cs """, @@ -15849,7 +15849,7 @@ kinetics = Arrhenius(A=(0.001008,'cm^3/(mol*s)'), n=4.34, Ea=(19.6648,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cd;C_rad/H/NonDeC """, @@ -15862,7 +15862,7 @@ kinetics = Arrhenius(A=(0.001014,'cm^3/(mol*s)'), n=4.34, Ea=(15.4808,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cd;C_rad/Cs3 """, @@ -15875,7 +15875,7 @@ kinetics = Arrhenius(A=(0.002691,'cm^3/(mol*s)'), n=4.34, Ea=(59.8312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cd;C_rad/H/CdCs """, @@ -15888,7 +15888,7 @@ kinetics = Arrhenius(A=(0.00042,'cm^3/(mol*s)'), n=4.34, Ea=(56.9024,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cd;C_rad/CdCs2 """, @@ -15901,7 +15901,7 @@ kinetics = Arrhenius(A=(0.00339,'cm^3/(mol*s)'), n=4.34, Ea=(82.4248,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cd;C_rad/H/CdCd """, @@ -15914,7 +15914,7 @@ kinetics = Arrhenius(A=(0.0001521,'cm^3/(mol*s)'), n=4.34, Ea=(79.9144,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cd;C_rad/CdCdCs """, @@ -15927,7 +15927,7 @@ kinetics = Arrhenius(A=(0.002217,'cm^3/(mol*s)'), n=4.34, Ea=(41.0032,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cd;C_rad/H2/Ct """, @@ -15940,7 +15940,7 @@ kinetics = Arrhenius(A=(0.000729,'cm^3/(mol*s)'), n=4.34, Ea=(42.6768,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cd;C_rad/H/CtCs """, @@ -15953,7 +15953,7 @@ kinetics = Arrhenius(A=(0.0002748,'cm^3/(mol*s)'), n=4.34, Ea=(41.84,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cd;C_rad/CtCs2 """, @@ -15966,7 +15966,7 @@ kinetics = Arrhenius(A=(0.001032,'cm^3/(mol*s)'), n=4.34, Ea=(58.1576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cd;C_rad/H/CtCt """, @@ -15979,7 +15979,7 @@ kinetics = Arrhenius(A=(4.17e-05,'cm^3/(mol*s)'), n=4.34, Ea=(58.1576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cd;C_rad/CtCtCs """, @@ -15992,7 +15992,7 @@ kinetics = Arrhenius(A=(0.00402,'cm^3/(mol*s)'), n=4.34, Ea=(48.116,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cd;C_rad/H2/Cb """, @@ -16005,7 +16005,7 @@ kinetics = Arrhenius(A=(0.001698,'cm^3/(mol*s)'), n=4.34, Ea=(46.8608,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cd;C_rad/H/CbCs """, @@ -16018,7 +16018,7 @@ kinetics = Arrhenius(A=(8.34e-05,'cm^3/(mol*s)'), n=4.34, Ea=(40.5848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cd;C_rad/CbCs2 """, @@ -16031,7 +16031,7 @@ kinetics = Arrhenius(A=(0.00666,'cm^3/(mol*s)'), n=4.34, Ea=(0.4184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cd;Cd_pri_rad """, @@ -16044,7 +16044,7 @@ kinetics = Arrhenius(A=(0.00378,'cm^3/(mol*s)'), n=4.34, Ea=(-0.8368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cd;Cd_rad/NonDeC """, @@ -16057,7 +16057,7 @@ kinetics = Arrhenius(A=(0.00309,'cm^3/(mol*s)'), n=4.34, Ea=(32.2168,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cd;Cd_rad/Cd """, @@ -16070,7 +16070,7 @@ kinetics = Arrhenius(A=(0.00849,'cm^3/(mol*s)'), n=4.34, Ea=(-10.8784,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cd;Cb_rad """, @@ -16083,7 +16083,7 @@ kinetics = Arrhenius(A=(0.000723,'cm^3/(mol*s)'), n=4.34, Ea=(21.3384,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cd;Cd_rad/Ct """, @@ -16096,7 +16096,7 @@ kinetics = Arrhenius(A=(0.001956,'cm^3/(mol*s)'), n=4.34, Ea=(30.1248,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cd;C_rad/H2/S """, @@ -16109,7 +16109,7 @@ kinetics = Arrhenius(A=(0.00549,'cm^3/(mol*s)'), n=4.34, Ea=(25.5224,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cd;C_rad/H/CsS """, @@ -16122,7 +16122,7 @@ kinetics = Arrhenius(A=(0.00318,'cm^3/(mol*s)'), n=4.34, Ea=(20.0832,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cd;C_rad/Cs2S """, @@ -16135,7 +16135,7 @@ kinetics = Arrhenius(A=(0.00312,'cm^3/(mol*s)'), n=4.34, Ea=(60.668,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cd;C_rad/H2/CS """, @@ -16148,7 +16148,7 @@ kinetics = Arrhenius(A=(0.00492,'cm^3/(mol*s)'), n=4.34, Ea=(45.6056,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cd;Cd_Cdd_rad/H """, @@ -16161,7 +16161,7 @@ kinetics = Arrhenius(A=(0.00486,'cm^3/(mol*s)'), n=4.34, Ea=(68.6176,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cd;C_rad/H/CSCs """, @@ -16174,7 +16174,7 @@ kinetics = Arrhenius(A=(0.002241,'cm^3/(mol*s)'), n=4.34, Ea=(74.0568,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cd;C_rad/CSCs2 """, @@ -16187,7 +16187,7 @@ kinetics = Arrhenius(A=(0.002454,'cm^3/(mol*s)'), n=4.34, Ea=(-17.5728,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cd;Cd_rad/NonDeS """, @@ -16200,7 +16200,7 @@ kinetics = Arrhenius(A=(0.02664,'cm^3/(mol*s)'), n=4.34, Ea=(64.4336,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cd;Cd_rad/CS """, @@ -16213,7 +16213,7 @@ kinetics = Arrhenius(A=(0.00819,'cm^3/(mol*s)'), n=4.34, Ea=(60.2496,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cd;C_rad/H/CdS """, @@ -16226,7 +16226,7 @@ kinetics = Arrhenius(A=(0.001053,'cm^3/(mol*s)'), n=4.34, Ea=(55.6472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cd;C_rad/CdCsS """, @@ -16239,7 +16239,7 @@ kinetics = Arrhenius(A=(0.0384,'cm^3/(mol*s)'), n=4.34, Ea=(89.5376,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cd;C_rad/H/CSS """, @@ -16252,7 +16252,7 @@ kinetics = Arrhenius(A=(0.0102,'cm^3/(mol*s)'), n=4.34, Ea=(90.3744,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cd;C_rad/CSCsS """, @@ -16265,7 +16265,7 @@ kinetics = Arrhenius(A=(0.00417,'cm^3/(mol*s)'), n=4.34, Ea=(51.8816,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cd;C_rad/H/CtS """, @@ -16278,7 +16278,7 @@ kinetics = Arrhenius(A=(0.001638,'cm^3/(mol*s)'), n=4.34, Ea=(50.6264,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cd;C_rad/CtCsS """, @@ -16291,7 +16291,7 @@ kinetics = Arrhenius(A=(0.001965,'cm^3/(mol*s)'), n=4.34, Ea=(50.6264,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cd;C_rad/H/CbS """, @@ -16304,7 +16304,7 @@ kinetics = Arrhenius(A=(0.000708,'cm^3/(mol*s)'), n=4.34, Ea=(42.2584,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cd;C_rad/CbCsS """, @@ -16317,7 +16317,7 @@ kinetics = Arrhenius(A=(0.02295,'cm^3/(mol*s)'), n=4.34, Ea=(48.5344,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cd;CS_pri_rad """, @@ -16330,7 +16330,7 @@ kinetics = Arrhenius(A=(0.01464,'cm^3/(mol*s)'), n=4.34, Ea=(43.0952,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cd;CS_rad/Cs """, @@ -16343,7 +16343,7 @@ kinetics = Arrhenius(A=(0.02166,'cm^3/(mol*s)'), n=4.34, Ea=(46.8608,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cd;CS_rad/S """, @@ -16356,7 +16356,7 @@ kinetics = Arrhenius(A=(0.00963,'cm^3/(mol*s)'), n=4.34, Ea=(59.4128,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cd;CS_rad/Cd """, @@ -16369,7 +16369,7 @@ kinetics = Arrhenius(A=(0.02691,'cm^3/(mol*s)'), n=4.34, Ea=(74.8936,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cd;CS_rad/Ct """, @@ -16382,7 +16382,7 @@ kinetics = Arrhenius(A=(0.001806,'cm^3/(mol*s)'), n=4.34, Ea=(14.644,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCs;C_rad/H2/Cs """, @@ -16395,7 +16395,7 @@ kinetics = Arrhenius(A=(0.001706,'cm^3/(mol*s)'), n=4.34, Ea=(12.9704,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCs;C_rad/H/NonDeC """, @@ -16408,7 +16408,7 @@ kinetics = Arrhenius(A=(0.001402,'cm^3/(mol*s)'), n=4.34, Ea=(7.9496,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCs;C_rad/Cs3 """, @@ -16421,7 +16421,7 @@ kinetics = Arrhenius(A=(0.01808,'cm^3/(mol*s)'), n=4.34, Ea=(46.8608,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCs;C_rad/H2/Cd """, @@ -16434,7 +16434,7 @@ kinetics = Arrhenius(A=(0.000582,'cm^3/(mol*s)'), n=4.34, Ea=(45.6056,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCs;C_rad/CdCs2 """, @@ -16447,7 +16447,7 @@ kinetics = Arrhenius(A=(0.0058,'cm^3/(mol*s)'), n=4.34, Ea=(67.7808,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCs;C_rad/H/CdCd """, @@ -16460,7 +16460,7 @@ kinetics = Arrhenius(A=(0.000212,'cm^3/(mol*s)'), n=4.34, Ea=(64.4336,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCs;C_rad/CdCdCs """, @@ -16473,7 +16473,7 @@ kinetics = Arrhenius(A=(0.00462,'cm^3/(mol*s)'), n=4.34, Ea=(30.9616,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCs;C_rad/H2/Ct """, @@ -16486,7 +16486,7 @@ kinetics = Arrhenius(A=(0.001242,'cm^3/(mol*s)'), n=4.34, Ea=(32.2168,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCs;C_rad/H/CtCs """, @@ -16499,7 +16499,7 @@ kinetics = Arrhenius(A=(0.000382,'cm^3/(mol*s)'), n=4.34, Ea=(30.5432,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCs;C_rad/CtCs2 """, @@ -16512,7 +16512,7 @@ kinetics = Arrhenius(A=(0.001762,'cm^3/(mol*s)'), n=4.34, Ea=(43.932,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCs;C_rad/H/CtCt """, @@ -16525,7 +16525,7 @@ kinetics = Arrhenius(A=(5.8e-05,'cm^3/(mol*s)'), n=4.34, Ea=(43.0952,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCs;C_rad/CtCtCs """, @@ -16538,7 +16538,7 @@ kinetics = Arrhenius(A=(0.00838,'cm^3/(mol*s)'), n=4.34, Ea=(38.0744,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCs;C_rad/H2/Cb """, @@ -16551,7 +16551,7 @@ kinetics = Arrhenius(A=(0.00288,'cm^3/(mol*s)'), n=4.34, Ea=(35.9824,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCs;C_rad/H/CbCs """, @@ -16564,7 +16564,7 @@ kinetics = Arrhenius(A=(0.000116,'cm^3/(mol*s)'), n=4.34, Ea=(29.288,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCs;C_rad/CbCs2 """, @@ -16577,7 +16577,7 @@ kinetics = Arrhenius(A=(0.01692,'cm^3/(mol*s)'), n=4.34, Ea=(-5.0208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCs;Cd_pri_rad """, @@ -16590,7 +16590,7 @@ kinetics = Arrhenius(A=(0.00782,'cm^3/(mol*s)'), n=4.34, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCs;Cd_rad/NonDeC """, @@ -16603,7 +16603,7 @@ kinetics = Arrhenius(A=(0.00782,'cm^3/(mol*s)'), n=4.34, Ea=(26.7776,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCs;Cd_rad/Cd """, @@ -16616,7 +16616,7 @@ kinetics = Arrhenius(A=(0.0216,'cm^3/(mol*s)'), n=4.34, Ea=(-16.3176,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCs;Cb_rad """, @@ -16629,7 +16629,7 @@ kinetics = Arrhenius(A=(0.001834,'cm^3/(mol*s)'), n=4.34, Ea=(15.4808,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCs;Cd_rad/Ct """, @@ -16642,7 +16642,7 @@ kinetics = Arrhenius(A=(0.00478,'cm^3/(mol*s)'), n=4.34, Ea=(21.3384,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCs;C_rad/H2/S """, @@ -16655,7 +16655,7 @@ kinetics = Arrhenius(A=(0.01096,'cm^3/(mol*s)'), n=4.34, Ea=(16.3176,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCs;C_rad/H/CsS """, @@ -16668,7 +16668,7 @@ kinetics = Arrhenius(A=(0.0052,'cm^3/(mol*s)'), n=4.34, Ea=(10.0416,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCs;C_rad/Cs2S """, @@ -16681,7 +16681,7 @@ kinetics = Arrhenius(A=(0.00542,'cm^3/(mol*s)'), n=4.34, Ea=(48.5344,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCs;C_rad/H2/CS """, @@ -16694,7 +16694,7 @@ kinetics = Arrhenius(A=(0.00688,'cm^3/(mol*s)'), n=4.34, Ea=(55.6472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCs;C_rad/H/CSCs """, @@ -16707,7 +16707,7 @@ kinetics = Arrhenius(A=(0.01024,'cm^3/(mol*s)'), n=4.34, Ea=(35.564,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCs;Cd_Cdd_rad/H """, @@ -16720,7 +16720,7 @@ kinetics = Arrhenius(A=(0.0026,'cm^3/(mol*s)'), n=4.34, Ea=(60.2496,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCs;C_rad/CSCs2 """, @@ -16733,7 +16733,7 @@ kinetics = Arrhenius(A=(0.00426,'cm^3/(mol*s)'), n=4.34, Ea=(-30.1248,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCs;Cd_rad/NonDeS """, @@ -16746,7 +16746,7 @@ kinetics = Arrhenius(A=(0.0676,'cm^3/(mol*s)'), n=4.34, Ea=(58.9944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCs;Cd_rad/CS """, @@ -16759,7 +16759,7 @@ kinetics = Arrhenius(A=(0.01646,'cm^3/(mol*s)'), n=4.34, Ea=(47.2792,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCs;C_rad/H/CdS """, @@ -16772,7 +16772,7 @@ kinetics = Arrhenius(A=(0.00173,'cm^3/(mol*s)'), n=4.34, Ea=(41.84,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCs;C_rad/CdCsS """, @@ -16785,7 +16785,7 @@ kinetics = Arrhenius(A=(0.0642,'cm^3/(mol*s)'), n=4.34, Ea=(74.0568,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCs;C_rad/H/CSS """, @@ -16798,7 +16798,7 @@ kinetics = Arrhenius(A=(0.01394,'cm^3/(mol*s)'), n=4.34, Ea=(74.4752,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCs;C_rad/CSCsS """, @@ -16811,7 +16811,7 @@ kinetics = Arrhenius(A=(0.00836,'cm^3/(mol*s)'), n=4.34, Ea=(38.9112,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCs;C_rad/H/CtS """, @@ -16824,7 +16824,7 @@ kinetics = Arrhenius(A=(0.00268,'cm^3/(mol*s)'), n=4.34, Ea=(36.8192,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCs;C_rad/CtCsS """, @@ -16837,7 +16837,7 @@ kinetics = Arrhenius(A=(0.00394,'cm^3/(mol*s)'), n=4.34, Ea=(37.656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCs;C_rad/H/CbS """, @@ -16850,7 +16850,7 @@ kinetics = Arrhenius(A=(0.001164,'cm^3/(mol*s)'), n=4.34, Ea=(28.4512,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCs;C_rad/CbCsS """, @@ -16863,7 +16863,7 @@ kinetics = Arrhenius(A=(0.0584,'cm^3/(mol*s)'), n=4.34, Ea=(43.0952,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCs;CS_pri_rad """, @@ -16876,7 +16876,7 @@ kinetics = Arrhenius(A=(0.0304,'cm^3/(mol*s)'), n=4.34, Ea=(36.8192,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCs;CS_rad/Cs """, @@ -16889,7 +16889,7 @@ kinetics = Arrhenius(A=(0.053,'cm^3/(mol*s)'), n=4.34, Ea=(38.0744,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCs;CS_rad/S """, @@ -16902,7 +16902,7 @@ kinetics = Arrhenius(A=(0.0244,'cm^3/(mol*s)'), n=4.34, Ea=(53.9736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCs;CS_rad/Cd """, @@ -16915,7 +16915,7 @@ kinetics = Arrhenius(A=(0.0684,'cm^3/(mol*s)'), n=4.34, Ea=(69.4544,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCs;CS_rad/Ct """, @@ -16928,7 +16928,7 @@ kinetics = Arrhenius(A=(0.248,'cm^3/(mol*s)'), n=4.34, Ea=(0.4184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cd;H_rad """, @@ -16941,7 +16941,7 @@ kinetics = Arrhenius(A=(0.00587,'cm^3/(mol*s)'), n=4.34, Ea=(9.2048,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cd;C_methyl """, @@ -16954,7 +16954,7 @@ kinetics = Arrhenius(A=(0.000552,'cm^3/(mol*s)'), n=4.34, Ea=(9.2048,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/H2/Cs """, @@ -16967,7 +16967,7 @@ kinetics = Arrhenius(A=(0.000426,'cm^3/(mol*s)'), n=4.34, Ea=(6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/H/NonDeC """, @@ -16980,7 +16980,7 @@ kinetics = Arrhenius(A=(0.000286,'cm^3/(mol*s)'), n=4.34, Ea=(0.8368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/Cs3 """, @@ -16993,7 +16993,7 @@ kinetics = Arrhenius(A=(0.00556,'cm^3/(mol*s)'), n=4.34, Ea=(37.2376,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/H2/Cd """, @@ -17006,7 +17006,7 @@ kinetics = Arrhenius(A=(0.00115,'cm^3/(mol*s)'), n=4.34, Ea=(38.9112,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/H/CdCs """, @@ -17019,7 +17019,7 @@ kinetics = Arrhenius(A=(0.00146,'cm^3/(mol*s)'), n=4.34, Ea=(53.9736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/H/CdCd """, @@ -17032,7 +17032,7 @@ kinetics = Arrhenius(A=(4.37e-05,'cm^3/(mol*s)'), n=4.34, Ea=(49.7896,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/CdCdCs """, @@ -17045,7 +17045,7 @@ kinetics = Arrhenius(A=(0.00142,'cm^3/(mol*s)'), n=4.34, Ea=(21.3384,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/H2/Ct """, @@ -17058,7 +17058,7 @@ kinetics = Arrhenius(A=(0.000311,'cm^3/(mol*s)'), n=4.34, Ea=(22.1752,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/H/CtCs """, @@ -17071,7 +17071,7 @@ kinetics = Arrhenius(A=(7.82e-05,'cm^3/(mol*s)'), n=4.34, Ea=(19.6648,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/CtCs2 """, @@ -17084,7 +17084,7 @@ kinetics = Arrhenius(A=(0.000444,'cm^3/(mol*s)'), n=4.34, Ea=(29.7064,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/H/CtCt """, @@ -17097,7 +17097,7 @@ kinetics = Arrhenius(A=(1.19e-05,'cm^3/(mol*s)'), n=4.34, Ea=(28.4512,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/CtCtCs """, @@ -17110,7 +17110,7 @@ kinetics = Arrhenius(A=(0.00258,'cm^3/(mol*s)'), n=4.34, Ea=(28.4512,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/H2/Cb """, @@ -17123,7 +17123,7 @@ kinetics = Arrhenius(A=(0.000724,'cm^3/(mol*s)'), n=4.34, Ea=(25.9408,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/H/CbCs """, @@ -17136,7 +17136,7 @@ kinetics = Arrhenius(A=(2.37e-05,'cm^3/(mol*s)'), n=4.34, Ea=(18.4096,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/CbCs2 """, @@ -17149,7 +17149,7 @@ kinetics = Arrhenius(A=(0.00633,'cm^3/(mol*s)'), n=4.34, Ea=(-10.0416,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cd;Cd_pri_rad """, @@ -17162,7 +17162,7 @@ kinetics = Arrhenius(A=(0.00239,'cm^3/(mol*s)'), n=4.34, Ea=(-12.552,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cd;Cd_rad/NonDeC """, @@ -17175,7 +17175,7 @@ kinetics = Arrhenius(A=(0.00292,'cm^3/(mol*s)'), n=4.34, Ea=(22.1752,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cd;Cd_rad/Cd """, @@ -17188,7 +17188,7 @@ kinetics = Arrhenius(A=(0.00806,'cm^3/(mol*s)'), n=4.34, Ea=(-21.3384,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cd;Cb_rad """, @@ -17201,7 +17201,7 @@ kinetics = Arrhenius(A=(0.00314,'cm^3/(mol*s)'), n=4.34, Ea=(26.3592,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cd;Cd_Cdd_rad/H """, @@ -17214,7 +17214,7 @@ kinetics = Arrhenius(A=(0.00173,'cm^3/(mol*s)'), n=4.34, Ea=(13.8072,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/H2/S """, @@ -17227,7 +17227,7 @@ kinetics = Arrhenius(A=(0.00323,'cm^3/(mol*s)'), n=4.34, Ea=(7.5312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/H/CsS """, @@ -17240,7 +17240,7 @@ kinetics = Arrhenius(A=(0.00125,'cm^3/(mol*s)'), n=4.34, Ea=(0.8368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/Cs2S """, @@ -17253,7 +17253,7 @@ kinetics = Arrhenius(A=(0.00139,'cm^3/(mol*s)'), n=4.34, Ea=(36.8192,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/H2/CS """, @@ -17266,7 +17266,7 @@ kinetics = Arrhenius(A=(0.00144,'cm^3/(mol*s)'), n=4.34, Ea=(43.0952,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/H/CSCs """, @@ -17279,7 +17279,7 @@ kinetics = Arrhenius(A=(0.000443,'cm^3/(mol*s)'), n=4.34, Ea=(47.2792,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/CSCs2 """, @@ -17292,7 +17292,7 @@ kinetics = Arrhenius(A=(0.00109,'cm^3/(mol*s)'), n=4.34, Ea=(-41.84,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cd;Cd_rad/NonDeS """, @@ -17305,7 +17305,7 @@ kinetics = Arrhenius(A=(0.000686,'cm^3/(mol*s)'), n=4.34, Ea=(10.8784,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cd;Cd_rad/Ct """, @@ -17318,7 +17318,7 @@ kinetics = Arrhenius(A=(0.0253,'cm^3/(mol*s)'), n=4.34, Ea=(54.392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cd;Cd_rad/CS """, @@ -17331,7 +17331,7 @@ kinetics = Arrhenius(A=(0.00487,'cm^3/(mol*s)'), n=4.34, Ea=(34.7272,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/H/CdS """, @@ -17344,7 +17344,7 @@ kinetics = Arrhenius(A=(0.000418,'cm^3/(mol*s)'), n=4.34, Ea=(28.8696,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/CdCsS """, @@ -17357,7 +17357,7 @@ kinetics = Arrhenius(A=(0.0158,'cm^3/(mol*s)'), n=4.34, Ea=(69.2034,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/H/CSS """, @@ -17370,7 +17370,7 @@ kinetics = Arrhenius(A=(0.00281,'cm^3/(mol*s)'), n=4.34, Ea=(67.9482,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/CSCsS """, @@ -17383,7 +17383,7 @@ kinetics = Arrhenius(A=(0.00247,'cm^3/(mol*s)'), n=4.34, Ea=(26.3592,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/H/CtS """, @@ -17396,7 +17396,7 @@ kinetics = Arrhenius(A=(0.000649,'cm^3/(mol*s)'), n=4.34, Ea=(23.8488,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/CtCsS """, @@ -17409,7 +17409,7 @@ kinetics = Arrhenius(A=(0.00117,'cm^3/(mol*s)'), n=4.34, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/H/CbS """, @@ -17422,7 +17422,7 @@ kinetics = Arrhenius(A=(0.000281,'cm^3/(mol*s)'), n=4.34, Ea=(15.4808,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/CbCsS """, @@ -17435,7 +17435,7 @@ kinetics = Arrhenius(A=(0.0218,'cm^3/(mol*s)'), n=4.34, Ea=(38.4928,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cd;CS_pri_rad """, @@ -17448,7 +17448,7 @@ kinetics = Arrhenius(A=(0.00929,'cm^3/(mol*s)'), n=4.34, Ea=(31.38,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cd;CS_rad/Cs """, @@ -17461,7 +17461,7 @@ kinetics = Arrhenius(A=(0.0191,'cm^3/(mol*s)'), n=4.34, Ea=(30.1248,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cd;CS_rad/S """, @@ -17474,7 +17474,7 @@ kinetics = Arrhenius(A=(0.00914,'cm^3/(mol*s)'), n=4.34, Ea=(49.3712,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cd;CS_rad/Cd """, @@ -17487,7 +17487,7 @@ kinetics = Arrhenius(A=(0.0256,'cm^3/(mol*s)'), n=4.34, Ea=(64.4336,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cd;CS_rad/Ct """, @@ -17500,7 +17500,7 @@ kinetics = Arrhenius(A=(0.894,'cm^3/(mol*s)'), n=4.34, Ea=(-1.6736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCd;H_rad """, @@ -17513,7 +17513,7 @@ kinetics = Arrhenius(A=(0.0212,'cm^3/(mol*s)'), n=4.34, Ea=(7.1128,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCd;C_methyl """, @@ -17526,7 +17526,7 @@ kinetics = Arrhenius(A=(0.00244,'cm^3/(mol*s)'), n=4.34, Ea=(4.184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCd;C_rad/H2/Cs """, @@ -17539,7 +17539,7 @@ kinetics = Arrhenius(A=(0.00232,'cm^3/(mol*s)'), n=4.34, Ea=(-1.6736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCd;C_rad/H/NonDeC """, @@ -17552,7 +17552,7 @@ kinetics = Arrhenius(A=(0.001916,'cm^3/(mol*s)'), n=4.34, Ea=(-10.46,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCd;C_rad/Cs3 """, @@ -17565,7 +17565,7 @@ kinetics = Arrhenius(A=(0.00772,'cm^3/(mol*s)'), n=4.34, Ea=(28.0328,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCd;C_rad/H2/Cd """, @@ -17578,7 +17578,7 @@ kinetics = Arrhenius(A=(0.001962,'cm^3/(mol*s)'), n=4.34, Ea=(26.3592,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCd;C_rad/H/CdCs """, @@ -17591,7 +17591,7 @@ kinetics = Arrhenius(A=(0.00025,'cm^3/(mol*s)'), n=4.34, Ea=(19.2464,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCd;C_rad/CdCs2 """, @@ -17604,7 +17604,7 @@ kinetics = Arrhenius(A=(2.88e-05,'cm^3/(mol*s)'), n=4.34, Ea=(30.1248,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCd;C_rad/CdCdCs """, @@ -17617,7 +17617,7 @@ kinetics = Arrhenius(A=(0.001968,'cm^3/(mol*s)'), n=4.34, Ea=(12.1336,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCd;C_rad/H2/Ct """, @@ -17630,7 +17630,7 @@ kinetics = Arrhenius(A=(0.000532,'cm^3/(mol*s)'), n=4.34, Ea=(9.6232,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCd;C_rad/H/CtCs """, @@ -17643,7 +17643,7 @@ kinetics = Arrhenius(A=(0.0001644,'cm^3/(mol*s)'), n=4.34, Ea=(4.184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCd;C_rad/CtCs2 """, @@ -17656,7 +17656,7 @@ kinetics = Arrhenius(A=(0.000238,'cm^3/(mol*s)'), n=4.34, Ea=(13.3888,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCd;C_rad/H/CtCt """, @@ -17669,7 +17669,7 @@ kinetics = Arrhenius(A=(7.86e-06,'cm^3/(mol*s)'), n=4.34, Ea=(8.368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCd;C_rad/CtCtCs """, @@ -17682,7 +17682,7 @@ kinetics = Arrhenius(A=(0.00358,'cm^3/(mol*s)'), n=4.34, Ea=(19.2464,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCd;C_rad/H2/Cb """, @@ -17695,7 +17695,7 @@ kinetics = Arrhenius(A=(0.001238,'cm^3/(mol*s)'), n=4.34, Ea=(13.3888,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCd;C_rad/H/CbCs """, @@ -17708,7 +17708,7 @@ kinetics = Arrhenius(A=(4.98e-05,'cm^3/(mol*s)'), n=4.34, Ea=(2.9288,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCd;C_rad/CbCs2 """, @@ -17721,7 +17721,7 @@ kinetics = Arrhenius(A=(0.0228,'cm^3/(mol*s)'), n=4.34, Ea=(-11.7152,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCd;Cd_pri_rad """, @@ -17734,7 +17734,7 @@ kinetics = Arrhenius(A=(0.0106,'cm^3/(mol*s)'), n=4.34, Ea=(-17.5728,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCd;Cd_rad/NonDeC """, @@ -17747,7 +17747,7 @@ kinetics = Arrhenius(A=(0.01054,'cm^3/(mol*s)'), n=4.34, Ea=(20.0832,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCd;Cd_rad/Cd """, @@ -17760,7 +17760,7 @@ kinetics = Arrhenius(A=(0.029,'cm^3/(mol*s)'), n=4.34, Ea=(-23.4304,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCd;Cb_rad """, @@ -17773,7 +17773,7 @@ kinetics = Arrhenius(A=(0.00248,'cm^3/(mol*s)'), n=4.34, Ea=(8.7864,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCd;Cd_rad/Ct """, @@ -17786,7 +17786,7 @@ kinetics = Arrhenius(A=(0.0053,'cm^3/(mol*s)'), n=4.34, Ea=(5.8576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCd;C_rad/H2/S """, @@ -17799,7 +17799,7 @@ kinetics = Arrhenius(A=(0.01218,'cm^3/(mol*s)'), n=4.34, Ea=(-3.3472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCd;C_rad/H/CsS """, @@ -17812,7 +17812,7 @@ kinetics = Arrhenius(A=(0.0058,'cm^3/(mol*s)'), n=4.34, Ea=(-12.9704,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCd;C_rad/Cs2S """, @@ -17825,7 +17825,7 @@ kinetics = Arrhenius(A=(0.00165,'cm^3/(mol*s)'), n=4.34, Ea=(21.7568,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCd;C_rad/H2/CS """, @@ -17838,7 +17838,7 @@ kinetics = Arrhenius(A=(0.0021,'cm^3/(mol*s)'), n=4.34, Ea=(24.6856,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCd;C_rad/H/CSCs """, @@ -17851,7 +17851,7 @@ kinetics = Arrhenius(A=(0.000798,'cm^3/(mol*s)'), n=4.34, Ea=(25.5224,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCd;C_rad/CSCs2 """, @@ -17864,7 +17864,7 @@ kinetics = Arrhenius(A=(0.001298,'cm^3/(mol*s)'), n=4.34, Ea=(-56.9024,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCd;Cd_rad/NonDeS """, @@ -17877,7 +17877,7 @@ kinetics = Arrhenius(A=(0.00436,'cm^3/(mol*s)'), n=4.34, Ea=(17.1544,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCd;Cd_Cdd_rad/H """, @@ -17890,7 +17890,7 @@ kinetics = Arrhenius(A=(0.0912,'cm^3/(mol*s)'), n=4.34, Ea=(52.3,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCd;Cd_rad/CS """, @@ -17903,7 +17903,7 @@ kinetics = Arrhenius(A=(0.00576,'cm^3/(mol*s)'), n=4.34, Ea=(19.6648,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCd;C_rad/H/CdS """, @@ -17916,7 +17916,7 @@ kinetics = Arrhenius(A=(0.000608,'cm^3/(mol*s)'), n=4.34, Ea=(10.8784,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCd;C_rad/CdCsS """, @@ -17929,7 +17929,7 @@ kinetics = Arrhenius(A=(0.01606,'cm^3/(mol*s)'), n=4.34, Ea=(38.4928,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCd;C_rad/H/CSS """, @@ -17942,7 +17942,7 @@ kinetics = Arrhenius(A=(0.0035,'cm^3/(mol*s)'), n=4.34, Ea=(35.1456,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCd;C_rad/CSCsS """, @@ -17955,7 +17955,7 @@ kinetics = Arrhenius(A=(0.00292,'cm^3/(mol*s)'), n=4.34, Ea=(11.7152,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCd;C_rad/H/CtS """, @@ -17968,7 +17968,7 @@ kinetics = Arrhenius(A=(0.000944,'cm^3/(mol*s)'), n=4.34, Ea=(5.8576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCd;C_rad/CtCsS """, @@ -17981,7 +17981,7 @@ kinetics = Arrhenius(A=(0.00138,'cm^3/(mol*s)'), n=4.34, Ea=(10.0416,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCd;C_rad/H/CbS """, @@ -17994,7 +17994,7 @@ kinetics = Arrhenius(A=(0.00041,'cm^3/(mol*s)'), n=4.34, Ea=(-2.5104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCd;C_rad/CbCsS """, @@ -18007,7 +18007,7 @@ kinetics = Arrhenius(A=(0.0786,'cm^3/(mol*s)'), n=4.34, Ea=(36.4008,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCd;CS_pri_rad """, @@ -18020,7 +18020,7 @@ kinetics = Arrhenius(A=(0.0412,'cm^3/(mol*s)'), n=4.34, Ea=(25.9408,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCd;CS_rad/Cs """, @@ -18033,7 +18033,7 @@ kinetics = Arrhenius(A=(0.0586,'cm^3/(mol*s)'), n=4.34, Ea=(22.5936,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCd;CS_rad/S """, @@ -18046,7 +18046,7 @@ kinetics = Arrhenius(A=(0.033,'cm^3/(mol*s)'), n=4.34, Ea=(47.2792,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCd;CS_rad/Cd """, @@ -18059,7 +18059,7 @@ kinetics = Arrhenius(A=(0.0922,'cm^3/(mol*s)'), n=4.34, Ea=(62.3416,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCd;CS_rad/Ct """, @@ -18072,7 +18072,7 @@ kinetics = Arrhenius(A=(0.221,'cm^3/(mol*s)'), n=4.34, Ea=(-5.8576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CdCd;H_rad """, @@ -18085,7 +18085,7 @@ kinetics = Arrhenius(A=(0.00524,'cm^3/(mol*s)'), n=4.34, Ea=(35.5222,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CdCd;C_methyl """, @@ -18098,7 +18098,7 @@ kinetics = Arrhenius(A=(0.000495,'cm^3/(mol*s)'), n=4.34, Ea=(-0.8368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CdCd;C_rad/H2/Cs """, @@ -18111,7 +18111,7 @@ kinetics = Arrhenius(A=(0.000384,'cm^3/(mol*s)'), n=4.34, Ea=(-7.5312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CdCd;C_rad/H/NonDeC """, @@ -18124,7 +18124,7 @@ kinetics = Arrhenius(A=(0.000259,'cm^3/(mol*s)'), n=4.34, Ea=(-17.1544,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CdCd;C_rad/Cs3 """, @@ -18137,7 +18137,7 @@ kinetics = Arrhenius(A=(0.001568,'cm^3/(mol*s)'), n=4.34, Ea=(72.8016,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CdCd;C_rad/H2/Cd """, @@ -18150,7 +18150,7 @@ kinetics = Arrhenius(A=(0.000326,'cm^3/(mol*s)'), n=4.34, Ea=(60.919,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CdCd;C_rad/H/CdCs """, @@ -18163,7 +18163,7 @@ kinetics = Arrhenius(A=(3.4e-05,'cm^3/(mol*s)'), n=4.34, Ea=(56.4003,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CdCd;C_rad/CdCs2 """, @@ -18176,7 +18176,7 @@ kinetics = Arrhenius(A=(0.00013,'cm^3/(mol*s)'), n=4.34, Ea=(99.119,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CdCd;C_rad/H/CdCd """, @@ -18189,7 +18189,7 @@ kinetics = Arrhenius(A=(0.0004,'cm^3/(mol*s)'), n=4.34, Ea=(67.7808,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CdCd;C_rad/H2/Ct """, @@ -18202,7 +18202,7 @@ kinetics = Arrhenius(A=(8.83e-05,'cm^3/(mol*s)'), n=4.34, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CdCd;C_rad/H/CtCs """, @@ -18215,7 +18215,7 @@ kinetics = Arrhenius(A=(2.23e-05,'cm^3/(mol*s)'), n=4.34, Ea=(-6.276,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CdCd;C_rad/CtCs2 """, @@ -18228,7 +18228,7 @@ kinetics = Arrhenius(A=(3.96e-05,'cm^3/(mol*s)'), n=4.34, Ea=(-0.4184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CdCd;C_rad/H/CtCt """, @@ -18241,7 +18241,7 @@ kinetics = Arrhenius(A=(1.07e-06,'cm^3/(mol*s)'), n=4.34, Ea=(-5.4392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CdCd;C_rad/CtCtCs """, @@ -18254,7 +18254,7 @@ kinetics = Arrhenius(A=(0.000727,'cm^3/(mol*s)'), n=4.34, Ea=(61.9734,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CdCd;C_rad/H2/Cb """, @@ -18267,7 +18267,7 @@ kinetics = Arrhenius(A=(0.000205,'cm^3/(mol*s)'), n=4.34, Ea=(51.0281,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CdCd;C_rad/H/CbCs """, @@ -18280,7 +18280,7 @@ kinetics = Arrhenius(A=(6.76e-06,'cm^3/(mol*s)'), n=4.34, Ea=(-7.5312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CdCd;C_rad/CbCs2 """, @@ -18293,7 +18293,7 @@ kinetics = Arrhenius(A=(0.00565,'cm^3/(mol*s)'), n=4.34, Ea=(-16.3176,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CdCd;Cd_pri_rad """, @@ -18306,7 +18306,7 @@ kinetics = Arrhenius(A=(0.00214,'cm^3/(mol*s)'), n=4.34, Ea=(-22.5936,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CdCd;Cd_rad/NonDeC """, @@ -18319,7 +18319,7 @@ kinetics = Arrhenius(A=(0.00261,'cm^3/(mol*s)'), n=4.34, Ea=(15.4808,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CdCd;Cd_rad/Cd """, @@ -18332,7 +18332,7 @@ kinetics = Arrhenius(A=(0.00719,'cm^3/(mol*s)'), n=4.34, Ea=(-27.6144,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CdCd;Cb_rad """, @@ -18345,7 +18345,7 @@ kinetics = Arrhenius(A=(0.000613,'cm^3/(mol*s)'), n=4.34, Ea=(4.6024,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CdCd;Cd_rad/Ct """, @@ -18358,7 +18358,7 @@ kinetics = Arrhenius(A=(0.00126,'cm^3/(mol*s)'), n=4.34, Ea=(-1.2552,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CdCd;C_rad/H2/S """, @@ -18371,7 +18371,7 @@ kinetics = Arrhenius(A=(0.00238,'cm^3/(mol*s)'), n=4.34, Ea=(-11.2968,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CdCd;C_rad/H/CsS """, @@ -18384,7 +18384,7 @@ kinetics = Arrhenius(A=(0.000924,'cm^3/(mol*s)'), n=4.34, Ea=(-22.1752,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CdCd;C_rad/Cs2S """, @@ -18397,7 +18397,7 @@ kinetics = Arrhenius(A=(0.00028,'cm^3/(mol*s)'), n=4.34, Ea=(19.0372,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CdCd;C_rad/H2/CS """, @@ -18410,7 +18410,7 @@ kinetics = Arrhenius(A=(0.000291,'cm^3/(mol*s)'), n=4.34, Ea=(12.9704,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CdCd;C_rad/H/CSCs """, @@ -18423,7 +18423,7 @@ kinetics = Arrhenius(A=(9.01e-05,'cm^3/(mol*s)'), n=4.34, Ea=(12.9704,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CdCd;C_rad/CSCs2 """, @@ -18436,7 +18436,7 @@ kinetics = Arrhenius(A=(0.00022,'cm^3/(mol*s)'), n=4.34, Ea=(-68.1992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CdCd;Cd_rad/NonDeS """, @@ -18449,7 +18449,7 @@ kinetics = Arrhenius(A=(0.0226,'cm^3/(mol*s)'), n=4.34, Ea=(47.6976,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CdCd;Cd_rad/CS """, @@ -18462,7 +18462,7 @@ kinetics = Arrhenius(A=(0.000887,'cm^3/(mol*s)'), n=4.34, Ea=(41.7563,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CdCd;Cd_Cdd_rad/H """, @@ -18475,7 +18475,7 @@ kinetics = Arrhenius(A=(0.00113,'cm^3/(mol*s)'), n=4.34, Ea=(77.6132,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CdCd;C_rad/H/CdS """, @@ -18488,7 +18488,7 @@ kinetics = Arrhenius(A=(9.72e-05,'cm^3/(mol*s)'), n=4.34, Ea=(-2.092,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CdCd;C_rad/CdCsS """, @@ -18501,7 +18501,7 @@ kinetics = Arrhenius(A=(0.00262,'cm^3/(mol*s)'), n=4.34, Ea=(125.604,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CdCd;C_rad/H/CSS """, @@ -18514,7 +18514,7 @@ kinetics = Arrhenius(A=(0.000467,'cm^3/(mol*s)'), n=4.34, Ea=(124.348,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CdCd;C_rad/CSCsS """, @@ -18527,7 +18527,7 @@ kinetics = Arrhenius(A=(0.000573,'cm^3/(mol*s)'), n=4.34, Ea=(-0.4184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CdCd;C_rad/H/CtS """, @@ -18540,7 +18540,7 @@ kinetics = Arrhenius(A=(0.000151,'cm^3/(mol*s)'), n=4.34, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CdCd;C_rad/CtCsS """, @@ -18553,7 +18553,7 @@ kinetics = Arrhenius(A=(0.00027,'cm^3/(mol*s)'), n=4.34, Ea=(-1.6736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CdCd;C_rad/H/CbS """, @@ -18566,7 +18566,7 @@ kinetics = Arrhenius(A=(6.54e-05,'cm^3/(mol*s)'), n=4.34, Ea=(-15.0624,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CdCd;C_rad/CbCsS """, @@ -18579,7 +18579,7 @@ kinetics = Arrhenius(A=(0.0195,'cm^3/(mol*s)'), n=4.34, Ea=(31.7984,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CdCd;CS_pri_rad """, @@ -18592,7 +18592,7 @@ kinetics = Arrhenius(A=(0.00833,'cm^3/(mol*s)'), n=4.34, Ea=(20.92,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CdCd;CS_rad/Cs """, @@ -18605,7 +18605,7 @@ kinetics = Arrhenius(A=(0.014,'cm^3/(mol*s)'), n=4.34, Ea=(15.4808,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CdCd;CS_rad/S """, @@ -18618,7 +18618,7 @@ kinetics = Arrhenius(A=(0.00816,'cm^3/(mol*s)'), n=4.34, Ea=(42.6768,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CdCd;CS_rad/Cd """, @@ -18631,7 +18631,7 @@ kinetics = Arrhenius(A=(0.0228,'cm^3/(mol*s)'), n=4.34, Ea=(58.1576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CdCd;CS_rad/Ct """, @@ -18644,7 +18644,7 @@ kinetics = Arrhenius(A=(0.813,'cm^3/(mol*s)'), n=4.34, Ea=(12.9704,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Ct;H_rad """, @@ -18657,7 +18657,7 @@ kinetics = Arrhenius(A=(0.01923,'cm^3/(mol*s)'), n=4.34, Ea=(21.7568,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Ct;C_methyl """, @@ -18670,7 +18670,7 @@ kinetics = Arrhenius(A=(0.002709,'cm^3/(mol*s)'), n=4.34, Ea=(23.012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Ct;C_rad/H2/Cs """, @@ -18683,7 +18683,7 @@ kinetics = Arrhenius(A=(0.00315,'cm^3/(mol*s)'), n=4.34, Ea=(22.1752,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Ct;C_rad/H/NonDeC """, @@ -18696,7 +18696,7 @@ kinetics = Arrhenius(A=(0.00315,'cm^3/(mol*s)'), n=4.34, Ea=(17.5728,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Ct;C_rad/Cs3 """, @@ -18709,7 +18709,7 @@ kinetics = Arrhenius(A=(0.02706,'cm^3/(mol*s)'), n=4.34, Ea=(58.9944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Ct;C_rad/H2/Cd """, @@ -18722,7 +18722,7 @@ kinetics = Arrhenius(A=(0.00837,'cm^3/(mol*s)'), n=4.34, Ea=(61.9232,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Ct;C_rad/H/CdCs """, @@ -18735,7 +18735,7 @@ kinetics = Arrhenius(A=(0.001305,'cm^3/(mol*s)'), n=4.34, Ea=(59.4128,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Ct;C_rad/CdCs2 """, @@ -18748,7 +18748,7 @@ kinetics = Arrhenius(A=(0.01056,'cm^3/(mol*s)'), n=4.34, Ea=(84.5168,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Ct;C_rad/H/CdCd """, @@ -18761,7 +18761,7 @@ kinetics = Arrhenius(A=(0.000474,'cm^3/(mol*s)'), n=4.34, Ea=(82.0064,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Ct;C_rad/CdCdCs """, @@ -18774,7 +18774,7 @@ kinetics = Arrhenius(A=(0.00564,'cm^3/(mol*s)'), n=4.34, Ea=(51.0448,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Ct;C_rad/H/CtCs """, @@ -18787,7 +18787,7 @@ kinetics = Arrhenius(A=(0.002124,'cm^3/(mol*s)'), n=4.34, Ea=(50.208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Ct;C_rad/CtCs2 """, @@ -18800,7 +18800,7 @@ kinetics = Arrhenius(A=(0.01977,'cm^3/(mol*s)'), n=4.34, Ea=(72.3832,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Ct;C_rad/H/CtCt """, @@ -18813,7 +18813,7 @@ kinetics = Arrhenius(A=(0.000798,'cm^3/(mol*s)'), n=4.34, Ea=(72.3832,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Ct;C_rad/CtCtCs """, @@ -18826,7 +18826,7 @@ kinetics = Arrhenius(A=(0.01254,'cm^3/(mol*s)'), n=4.34, Ea=(50.208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Ct;C_rad/H2/Cb """, @@ -18839,7 +18839,7 @@ kinetics = Arrhenius(A=(0.00528,'cm^3/(mol*s)'), n=4.34, Ea=(48.9528,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Ct;C_rad/H/CbCs """, @@ -18852,7 +18852,7 @@ kinetics = Arrhenius(A=(0.0002595,'cm^3/(mol*s)'), n=4.34, Ea=(43.0952,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Ct;C_rad/CbCs2 """, @@ -18865,7 +18865,7 @@ kinetics = Arrhenius(A=(0.02076,'cm^3/(mol*s)'), n=4.34, Ea=(2.5104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Ct;Cd_pri_rad """, @@ -18878,7 +18878,7 @@ kinetics = Arrhenius(A=(0.01173,'cm^3/(mol*s)'), n=4.34, Ea=(1.6736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Ct;Cd_rad/NonDeC """, @@ -18891,7 +18891,7 @@ kinetics = Arrhenius(A=(0.00957,'cm^3/(mol*s)'), n=4.34, Ea=(34.7272,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Ct;Cd_rad/Cd """, @@ -18904,7 +18904,7 @@ kinetics = Arrhenius(A=(0.0264,'cm^3/(mol*s)'), n=4.34, Ea=(-8.7864,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Ct;Cb_rad """, @@ -18917,7 +18917,7 @@ kinetics = Arrhenius(A=(0.00225,'cm^3/(mol*s)'), n=4.34, Ea=(23.4304,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Ct;Cd_rad/Ct """, @@ -18930,7 +18930,7 @@ kinetics = Arrhenius(A=(0.00609,'cm^3/(mol*s)'), n=4.34, Ea=(32.2168,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Ct;C_rad/H2/S """, @@ -18943,7 +18943,7 @@ kinetics = Arrhenius(A=(0.01707,'cm^3/(mol*s)'), n=4.34, Ea=(27.6144,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Ct;C_rad/H/CsS """, @@ -18956,7 +18956,7 @@ kinetics = Arrhenius(A=(0.0099,'cm^3/(mol*s)'), n=4.34, Ea=(22.1752,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Ct;C_rad/Cs2S """, @@ -18969,7 +18969,7 @@ kinetics = Arrhenius(A=(0.01335,'cm^3/(mol*s)'), n=4.34, Ea=(71.128,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Ct;C_rad/H2/CS """, @@ -18982,7 +18982,7 @@ kinetics = Arrhenius(A=(0.02076,'cm^3/(mol*s)'), n=4.34, Ea=(78.6592,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Ct;C_rad/H/CSCs """, @@ -18995,7 +18995,7 @@ kinetics = Arrhenius(A=(0.00957,'cm^3/(mol*s)'), n=4.34, Ea=(84.5168,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Ct;C_rad/CSCs2 """, @@ -19008,7 +19008,7 @@ kinetics = Arrhenius(A=(0.0105,'cm^3/(mol*s)'), n=4.34, Ea=(-7.5312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Ct;Cd_rad/NonDeS """, @@ -19021,7 +19021,7 @@ kinetics = Arrhenius(A=(0.0828,'cm^3/(mol*s)'), n=4.34, Ea=(66.944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Ct;Cd_rad/CS """, @@ -19034,7 +19034,7 @@ kinetics = Arrhenius(A=(0.02553,'cm^3/(mol*s)'), n=4.34, Ea=(62.3416,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Ct;C_rad/H/CdS """, @@ -19047,7 +19047,7 @@ kinetics = Arrhenius(A=(0.0153,'cm^3/(mol*s)'), n=4.34, Ea=(48.116,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Ct;Cd_Cdd_rad/H """, @@ -19060,7 +19060,7 @@ kinetics = Arrhenius(A=(0.00327,'cm^3/(mol*s)'), n=4.34, Ea=(57.7392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Ct;C_rad/CdCsS """, @@ -19073,7 +19073,7 @@ kinetics = Arrhenius(A=(0.1641,'cm^3/(mol*s)'), n=4.34, Ea=(99.9976,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Ct;C_rad/H/CSS """, @@ -19086,7 +19086,7 @@ kinetics = Arrhenius(A=(0.0435,'cm^3/(mol*s)'), n=4.34, Ea=(100.834,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Ct;C_rad/CSCsS """, @@ -19099,7 +19099,7 @@ kinetics = Arrhenius(A=(0.0321,'cm^3/(mol*s)'), n=4.34, Ea=(60.2496,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Ct;C_rad/H/CtS """, @@ -19112,7 +19112,7 @@ kinetics = Arrhenius(A=(0.01266,'cm^3/(mol*s)'), n=4.34, Ea=(58.9944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Ct;C_rad/CtCsS """, @@ -19125,7 +19125,7 @@ kinetics = Arrhenius(A=(0.00612,'cm^3/(mol*s)'), n=4.34, Ea=(52.7184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Ct;C_rad/H/CbS """, @@ -19138,7 +19138,7 @@ kinetics = Arrhenius(A=(0.002208,'cm^3/(mol*s)'), n=4.34, Ea=(44.7688,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Ct;C_rad/CbCsS """, @@ -19151,7 +19151,7 @@ kinetics = Arrhenius(A=(0.0714,'cm^3/(mol*s)'), n=4.34, Ea=(51.0448,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Ct;CS_pri_rad """, @@ -19164,7 +19164,7 @@ kinetics = Arrhenius(A=(0.0456,'cm^3/(mol*s)'), n=4.34, Ea=(45.1872,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Ct;CS_rad/Cs """, @@ -19177,7 +19177,7 @@ kinetics = Arrhenius(A=(0.0675,'cm^3/(mol*s)'), n=4.34, Ea=(48.9528,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Ct;CS_rad/S """, @@ -19190,7 +19190,7 @@ kinetics = Arrhenius(A=(0.02994,'cm^3/(mol*s)'), n=4.34, Ea=(61.9232,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Ct;CS_rad/Cd """, @@ -19203,7 +19203,7 @@ kinetics = Arrhenius(A=(0.0837,'cm^3/(mol*s)'), n=4.34, Ea=(76.9856,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Ct;CS_rad/Ct """, @@ -19216,7 +19216,7 @@ kinetics = Arrhenius(A=(0.716,'cm^3/(mol*s)'), n=4.34, Ea=(6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCs;H_rad """, @@ -19229,7 +19229,7 @@ kinetics = Arrhenius(A=(0.01694,'cm^3/(mol*s)'), n=4.34, Ea=(15.4808,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCs;C_methyl """, @@ -19242,7 +19242,7 @@ kinetics = Arrhenius(A=(0.00195,'cm^3/(mol*s)'), n=4.34, Ea=(16.3176,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCs;C_rad/H2/Cs """, @@ -19255,7 +19255,7 @@ kinetics = Arrhenius(A=(0.001842,'cm^3/(mol*s)'), n=4.34, Ea=(14.644,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCs;C_rad/H/NonDeC """, @@ -19268,7 +19268,7 @@ kinetics = Arrhenius(A=(0.001514,'cm^3/(mol*s)'), n=4.34, Ea=(9.2048,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCs;C_rad/Cs3 """, @@ -19281,7 +19281,7 @@ kinetics = Arrhenius(A=(0.01952,'cm^3/(mol*s)'), n=4.34, Ea=(48.116,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCs;C_rad/H2/Cd """, @@ -19294,7 +19294,7 @@ kinetics = Arrhenius(A=(0.00494,'cm^3/(mol*s)'), n=4.34, Ea=(50.6264,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCs;C_rad/H/CdCs """, @@ -19307,7 +19307,7 @@ kinetics = Arrhenius(A=(0.000628,'cm^3/(mol*s)'), n=4.34, Ea=(46.8608,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCs;C_rad/CdCs2 """, @@ -19320,7 +19320,7 @@ kinetics = Arrhenius(A=(0.00626,'cm^3/(mol*s)'), n=4.34, Ea=(69.4544,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCs;C_rad/H/CdCd """, @@ -19333,7 +19333,7 @@ kinetics = Arrhenius(A=(0.00023,'cm^3/(mol*s)'), n=4.34, Ea=(66.1072,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCs;C_rad/CdCdCs """, @@ -19346,7 +19346,7 @@ kinetics = Arrhenius(A=(0.01238,'cm^3/(mol*s)'), n=4.34, Ea=(38.0744,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCs;C_rad/H2/Ct """, @@ -19359,7 +19359,7 @@ kinetics = Arrhenius(A=(0.001024,'cm^3/(mol*s)'), n=4.34, Ea=(37.656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCs;C_rad/CtCs2 """, @@ -19372,7 +19372,7 @@ kinetics = Arrhenius(A=(0.01172,'cm^3/(mol*s)'), n=4.34, Ea=(56.9024,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCs;C_rad/H/CtCt """, @@ -19385,7 +19385,7 @@ kinetics = Arrhenius(A=(0.000386,'cm^3/(mol*s)'), n=4.34, Ea=(56.0656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCs;C_rad/CtCtCs """, @@ -19398,7 +19398,7 @@ kinetics = Arrhenius(A=(0.00906,'cm^3/(mol*s)'), n=4.34, Ea=(39.3296,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCs;C_rad/H2/Cb """, @@ -19411,7 +19411,7 @@ kinetics = Arrhenius(A=(0.00312,'cm^3/(mol*s)'), n=4.34, Ea=(37.656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCs;C_rad/H/CbCs """, @@ -19424,7 +19424,7 @@ kinetics = Arrhenius(A=(0.0001252,'cm^3/(mol*s)'), n=4.34, Ea=(30.5432,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCs;C_rad/CbCs2 """, @@ -19437,7 +19437,7 @@ kinetics = Arrhenius(A=(0.01828,'cm^3/(mol*s)'), n=4.34, Ea=(-3.3472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCs;Cd_pri_rad """, @@ -19450,7 +19450,7 @@ kinetics = Arrhenius(A=(0.00844,'cm^3/(mol*s)'), n=4.34, Ea=(-5.4392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCs;Cd_rad/NonDeC """, @@ -19463,7 +19463,7 @@ kinetics = Arrhenius(A=(0.00844,'cm^3/(mol*s)'), n=4.34, Ea=(28.4512,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCs;Cd_rad/Cd """, @@ -19476,7 +19476,7 @@ kinetics = Arrhenius(A=(0.0232,'cm^3/(mol*s)'), n=4.34, Ea=(-15.0624,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCs;Cb_rad """, @@ -19489,7 +19489,7 @@ kinetics = Arrhenius(A=(0.00198,'cm^3/(mol*s)'), n=4.34, Ea=(17.1544,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCs;Cd_rad/Ct """, @@ -19502,7 +19502,7 @@ kinetics = Arrhenius(A=(0.00516,'cm^3/(mol*s)'), n=4.34, Ea=(23.012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCs;C_rad/H2/S """, @@ -19515,7 +19515,7 @@ kinetics = Arrhenius(A=(0.01184,'cm^3/(mol*s)'), n=4.34, Ea=(17.5728,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCs;C_rad/H/CsS """, @@ -19528,7 +19528,7 @@ kinetics = Arrhenius(A=(0.0056,'cm^3/(mol*s)'), n=4.34, Ea=(11.7152,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCs;C_rad/Cs2S """, @@ -19541,7 +19541,7 @@ kinetics = Arrhenius(A=(0.00804,'cm^3/(mol*s)'), n=4.34, Ea=(58.1576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCs;C_rad/H2/CS """, @@ -19554,7 +19554,7 @@ kinetics = Arrhenius(A=(0.01022,'cm^3/(mol*s)'), n=4.34, Ea=(65.2704,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCs;C_rad/H/CSCs """, @@ -19567,7 +19567,7 @@ kinetics = Arrhenius(A=(0.00384,'cm^3/(mol*s)'), n=4.34, Ea=(69.8728,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCs;C_rad/CSCs2 """, @@ -19580,7 +19580,7 @@ kinetics = Arrhenius(A=(0.00632,'cm^3/(mol*s)'), n=4.34, Ea=(-20.5016,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCs;Cd_rad/NonDeS """, @@ -19593,7 +19593,7 @@ kinetics = Arrhenius(A=(0.073,'cm^3/(mol*s)'), n=4.34, Ea=(60.668,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCs;Cd_rad/CS """, @@ -19606,7 +19606,7 @@ kinetics = Arrhenius(A=(0.01778,'cm^3/(mol*s)'), n=4.34, Ea=(48.5344,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCs;C_rad/H/CdS """, @@ -19619,7 +19619,7 @@ kinetics = Arrhenius(A=(0.001868,'cm^3/(mol*s)'), n=4.34, Ea=(43.5136,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCs;C_rad/CdCsS """, @@ -19632,7 +19632,7 @@ kinetics = Arrhenius(A=(0.01104,'cm^3/(mol*s)'), n=4.34, Ea=(37.2376,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCs;Cd_Cdd_rad/H """, @@ -19645,7 +19645,7 @@ kinetics = Arrhenius(A=(0.0952,'cm^3/(mol*s)'), n=4.34, Ea=(83.68,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCs;C_rad/H/CSS """, @@ -19658,7 +19658,7 @@ kinetics = Arrhenius(A=(0.0206,'cm^3/(mol*s)'), n=4.34, Ea=(84.0984,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCs;C_rad/CSCsS """, @@ -19671,7 +19671,7 @@ kinetics = Arrhenius(A=(0.0224,'cm^3/(mol*s)'), n=4.34, Ea=(46.4424,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCs;C_rad/H/CtS """, @@ -19684,7 +19684,7 @@ kinetics = Arrhenius(A=(0.0072,'cm^3/(mol*s)'), n=4.34, Ea=(44.3504,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCs;C_rad/CtCsS """, @@ -19697,7 +19697,7 @@ kinetics = Arrhenius(A=(0.00426,'cm^3/(mol*s)'), n=4.34, Ea=(38.9112,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCs;C_rad/H/CbS """, @@ -19710,7 +19710,7 @@ kinetics = Arrhenius(A=(0.001256,'cm^3/(mol*s)'), n=4.34, Ea=(30.1248,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCs;C_rad/CbCsS """, @@ -19723,7 +19723,7 @@ kinetics = Arrhenius(A=(0.063,'cm^3/(mol*s)'), n=4.34, Ea=(44.7688,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCs;CS_pri_rad """, @@ -19736,7 +19736,7 @@ kinetics = Arrhenius(A=(0.0328,'cm^3/(mol*s)'), n=4.34, Ea=(38.4928,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCs;CS_rad/Cs """, @@ -19749,7 +19749,7 @@ kinetics = Arrhenius(A=(0.0572,'cm^3/(mol*s)'), n=4.34, Ea=(39.748,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCs;CS_rad/S """, @@ -19762,7 +19762,7 @@ kinetics = Arrhenius(A=(0.0264,'cm^3/(mol*s)'), n=4.34, Ea=(55.6472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCs;CS_rad/Cd """, @@ -19775,7 +19775,7 @@ kinetics = Arrhenius(A=(0.0738,'cm^3/(mol*s)'), n=4.34, Ea=(70.7096,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCs;CS_rad/Ct """, @@ -19788,7 +19788,7 @@ kinetics = Arrhenius(A=(0.414,'cm^3/(mol*s)'), n=4.34, Ea=(0.8368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Ct;H_rad """, @@ -19801,7 +19801,7 @@ kinetics = Arrhenius(A=(0.0098,'cm^3/(mol*s)'), n=4.34, Ea=(9.6232,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Ct;C_methyl """, @@ -19814,7 +19814,7 @@ kinetics = Arrhenius(A=(0.000921,'cm^3/(mol*s)'), n=4.34, Ea=(9.6232,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/H2/Cs """, @@ -19827,7 +19827,7 @@ kinetics = Arrhenius(A=(0.000711,'cm^3/(mol*s)'), n=4.34, Ea=(7.1128,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/H/NonDeC """, @@ -19840,7 +19840,7 @@ kinetics = Arrhenius(A=(0.000477,'cm^3/(mol*s)'), n=4.34, Ea=(1.2552,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/Cs3 """, @@ -19853,7 +19853,7 @@ kinetics = Arrhenius(A=(0.00926,'cm^3/(mol*s)'), n=4.34, Ea=(37.656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/H2/Cd """, @@ -19866,7 +19866,7 @@ kinetics = Arrhenius(A=(0.00192,'cm^3/(mol*s)'), n=4.34, Ea=(38.9112,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/H/CdCs """, @@ -19879,7 +19879,7 @@ kinetics = Arrhenius(A=(0.000199,'cm^3/(mol*s)'), n=4.34, Ea=(35.1456,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/CdCs2 """, @@ -19892,7 +19892,7 @@ kinetics = Arrhenius(A=(0.00244,'cm^3/(mol*s)'), n=4.34, Ea=(53.9736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/H/CdCd """, @@ -19905,7 +19905,7 @@ kinetics = Arrhenius(A=(7.3e-05,'cm^3/(mol*s)'), n=4.34, Ea=(50.208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/CdCdCs """, @@ -19918,7 +19918,7 @@ kinetics = Arrhenius(A=(0.00587,'cm^3/(mol*s)'), n=4.34, Ea=(27.6144,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/H2/Ct """, @@ -19931,7 +19931,7 @@ kinetics = Arrhenius(A=(0.00129,'cm^3/(mol*s)'), n=4.34, Ea=(28.0328,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/H/CtCs """, @@ -19944,7 +19944,7 @@ kinetics = Arrhenius(A=(0.00456,'cm^3/(mol*s)'), n=4.34, Ea=(41.84,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/H/CtCt """, @@ -19957,7 +19957,7 @@ kinetics = Arrhenius(A=(0.000123,'cm^3/(mol*s)'), n=4.34, Ea=(40.1664,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/CtCtCs """, @@ -19970,7 +19970,7 @@ kinetics = Arrhenius(A=(0.0043,'cm^3/(mol*s)'), n=4.34, Ea=(28.8696,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/H2/Cb """, @@ -19983,7 +19983,7 @@ kinetics = Arrhenius(A=(0.00121,'cm^3/(mol*s)'), n=4.34, Ea=(26.3592,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/H/CbCs """, @@ -19996,7 +19996,7 @@ kinetics = Arrhenius(A=(3.96e-05,'cm^3/(mol*s)'), n=4.34, Ea=(18.828,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/CbCs2 """, @@ -20009,7 +20009,7 @@ kinetics = Arrhenius(A=(0.0106,'cm^3/(mol*s)'), n=4.34, Ea=(-9.6232,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Ct;Cd_pri_rad """, @@ -20022,7 +20022,7 @@ kinetics = Arrhenius(A=(0.00399,'cm^3/(mol*s)'), n=4.34, Ea=(-12.1336,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Ct;Cd_rad/NonDeC """, @@ -20035,7 +20035,7 @@ kinetics = Arrhenius(A=(0.00488,'cm^3/(mol*s)'), n=4.34, Ea=(22.1752,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Ct;Cd_rad/Cd """, @@ -20048,7 +20048,7 @@ kinetics = Arrhenius(A=(0.0134,'cm^3/(mol*s)'), n=4.34, Ea=(-20.92,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Ct;Cb_rad """, @@ -20061,7 +20061,7 @@ kinetics = Arrhenius(A=(0.00115,'cm^3/(mol*s)'), n=4.34, Ea=(11.2968,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Ct;Cd_rad/Ct """, @@ -20074,7 +20074,7 @@ kinetics = Arrhenius(A=(0.00288,'cm^3/(mol*s)'), n=4.34, Ea=(13.8072,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/H2/S """, @@ -20087,7 +20087,7 @@ kinetics = Arrhenius(A=(0.00539,'cm^3/(mol*s)'), n=4.34, Ea=(7.9496,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/H/CsS """, @@ -20100,7 +20100,7 @@ kinetics = Arrhenius(A=(0.00209,'cm^3/(mol*s)'), n=4.34, Ea=(0.8368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/Cs2S """, @@ -20113,7 +20113,7 @@ kinetics = Arrhenius(A=(0.00318,'cm^3/(mol*s)'), n=4.34, Ea=(45.1872,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/H2/CS """, @@ -20126,7 +20126,7 @@ kinetics = Arrhenius(A=(0.0033,'cm^3/(mol*s)'), n=4.34, Ea=(51.4632,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/H/CSCs """, @@ -20139,7 +20139,7 @@ kinetics = Arrhenius(A=(0.00101,'cm^3/(mol*s)'), n=4.34, Ea=(55.6472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/CSCs2 """, @@ -20152,7 +20152,7 @@ kinetics = Arrhenius(A=(0.0025,'cm^3/(mol*s)'), n=4.34, Ea=(-33.472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Ct;Cd_rad/NonDeS """, @@ -20165,7 +20165,7 @@ kinetics = Arrhenius(A=(0.0422,'cm^3/(mol*s)'), n=4.34, Ea=(54.392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Ct;Cd_rad/CS """, @@ -20178,7 +20178,7 @@ kinetics = Arrhenius(A=(0.00813,'cm^3/(mol*s)'), n=4.34, Ea=(35.1456,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/H/CdS """, @@ -20191,7 +20191,7 @@ kinetics = Arrhenius(A=(0.000697,'cm^3/(mol*s)'), n=4.34, Ea=(28.8696,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/CdCsS """, @@ -20204,7 +20204,7 @@ kinetics = Arrhenius(A=(0.0363,'cm^3/(mol*s)'), n=4.34, Ea=(72.8016,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/H/CSS """, @@ -20217,7 +20217,7 @@ kinetics = Arrhenius(A=(0.00524,'cm^3/(mol*s)'), n=4.34, Ea=(26.7776,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Ct;Cd_Cdd_rad/H """, @@ -20230,7 +20230,7 @@ kinetics = Arrhenius(A=(0.00643,'cm^3/(mol*s)'), n=4.34, Ea=(71.5464,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/CSCsS """, @@ -20243,7 +20243,7 @@ kinetics = Arrhenius(A=(0.0102,'cm^3/(mol*s)'), n=4.34, Ea=(32.6352,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/H/CtS """, @@ -20256,7 +20256,7 @@ kinetics = Arrhenius(A=(0.00269,'cm^3/(mol*s)'), n=4.34, Ea=(30.1248,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/CtCsS """, @@ -20269,7 +20269,7 @@ kinetics = Arrhenius(A=(0.00195,'cm^3/(mol*s)'), n=4.34, Ea=(25.5224,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/H/CbS """, @@ -20282,7 +20282,7 @@ kinetics = Arrhenius(A=(0.000469,'cm^3/(mol*s)'), n=4.34, Ea=(15.8992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/CbCsS """, @@ -20295,7 +20295,7 @@ kinetics = Arrhenius(A=(0.0364,'cm^3/(mol*s)'), n=4.34, Ea=(38.4928,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Ct;CS_pri_rad """, @@ -20308,7 +20308,7 @@ kinetics = Arrhenius(A=(0.0155,'cm^3/(mol*s)'), n=4.34, Ea=(31.38,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Ct;CS_rad/Cs """, @@ -20321,7 +20321,7 @@ kinetics = Arrhenius(A=(0.0319,'cm^3/(mol*s)'), n=4.34, Ea=(30.5432,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Ct;CS_rad/S """, @@ -20334,7 +20334,7 @@ kinetics = Arrhenius(A=(0.0153,'cm^3/(mol*s)'), n=4.34, Ea=(49.3712,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Ct;CS_rad/Cd """, @@ -20347,7 +20347,7 @@ kinetics = Arrhenius(A=(0.0427,'cm^3/(mol*s)'), n=4.34, Ea=(64.852,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Ct;CS_rad/Ct """, @@ -20360,7 +20360,7 @@ kinetics = Arrhenius(A=(0.798,'cm^3/(mol*s)'), n=4.34, Ea=(-1.2552,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCt;H_rad """, @@ -20373,7 +20373,7 @@ kinetics = Arrhenius(A=(0.01892,'cm^3/(mol*s)'), n=4.34, Ea=(44.8525,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCt;C_methyl """, @@ -20386,7 +20386,7 @@ kinetics = Arrhenius(A=(0.00218,'cm^3/(mol*s)'), n=4.34, Ea=(28.1583,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCt;C_rad/H2/Cs """, @@ -20399,7 +20399,7 @@ kinetics = Arrhenius(A=(0.00208,'cm^3/(mol*s)'), n=4.34, Ea=(-1.2552,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCt;C_rad/H/NonDeC """, @@ -20412,7 +20412,7 @@ kinetics = Arrhenius(A=(0.001714,'cm^3/(mol*s)'), n=4.34, Ea=(-10.0416,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCt;C_rad/Cs3 """, @@ -20425,7 +20425,7 @@ kinetics = Arrhenius(A=(0.00688,'cm^3/(mol*s)'), n=4.34, Ea=(82.1319,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCt;C_rad/H2/Cd """, @@ -20438,7 +20438,7 @@ kinetics = Arrhenius(A=(0.001754,'cm^3/(mol*s)'), n=4.34, Ea=(70.2494,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCt;C_rad/H/CdCs """, @@ -20451,7 +20451,7 @@ kinetics = Arrhenius(A=(0.000224,'cm^3/(mol*s)'), n=4.34, Ea=(65.7306,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCt;C_rad/CdCs2 """, @@ -20464,7 +20464,7 @@ kinetics = Arrhenius(A=(0.0007,'cm^3/(mol*s)'), n=4.34, Ea=(108.449,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCt;C_rad/H/CdCd """, @@ -20477,7 +20477,7 @@ kinetics = Arrhenius(A=(2.58e-05,'cm^3/(mol*s)'), n=4.34, Ea=(30.5432,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCt;C_rad/CdCdCs """, @@ -20490,7 +20490,7 @@ kinetics = Arrhenius(A=(0.01084,'cm^3/(mol*s)'), n=4.34, Ea=(77.1111,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCt;C_rad/H2/Ct """, @@ -20503,7 +20503,7 @@ kinetics = Arrhenius(A=(0.00294,'cm^3/(mol*s)'), n=4.34, Ea=(64.2662,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCt;C_rad/H/CtCs """, @@ -20516,7 +20516,7 @@ kinetics = Arrhenius(A=(0.000906,'cm^3/(mol*s)'), n=4.34, Ea=(62.1324,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCt;C_rad/CtCs2 """, @@ -20529,7 +20529,7 @@ kinetics = Arrhenius(A=(0.000268,'cm^3/(mol*s)'), n=4.34, Ea=(32.6352,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCt;C_rad/CtCtCs """, @@ -20542,7 +20542,7 @@ kinetics = Arrhenius(A=(0.0032,'cm^3/(mol*s)'), n=4.34, Ea=(71.3037,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCt;C_rad/H2/Cb """, @@ -20555,7 +20555,7 @@ kinetics = Arrhenius(A=(0.001106,'cm^3/(mol*s)'), n=4.34, Ea=(60.3584,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCt;C_rad/H/CbCs """, @@ -20568,7 +20568,7 @@ kinetics = Arrhenius(A=(4.46e-05,'cm^3/(mol*s)'), n=4.34, Ea=(61.965,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCt;C_rad/CbCs2 """, @@ -20581,7 +20581,7 @@ kinetics = Arrhenius(A=(0.0204,'cm^3/(mol*s)'), n=4.34, Ea=(-11.2968,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCt;Cd_pri_rad """, @@ -20594,7 +20594,7 @@ kinetics = Arrhenius(A=(0.00946,'cm^3/(mol*s)'), n=4.34, Ea=(-17.1544,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCt;Cd_rad/NonDeC """, @@ -20607,7 +20607,7 @@ kinetics = Arrhenius(A=(0.00942,'cm^3/(mol*s)'), n=4.34, Ea=(20.5016,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCt;Cd_rad/Cd """, @@ -20620,7 +20620,7 @@ kinetics = Arrhenius(A=(0.026,'cm^3/(mol*s)'), n=4.34, Ea=(-23.012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCt;Cb_rad """, @@ -20633,7 +20633,7 @@ kinetics = Arrhenius(A=(0.00222,'cm^3/(mol*s)'), n=4.34, Ea=(9.2048,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCt;Cd_rad/Ct """, @@ -20646,7 +20646,7 @@ kinetics = Arrhenius(A=(0.00474,'cm^3/(mol*s)'), n=4.34, Ea=(52.4674,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCt;C_rad/H2/S """, @@ -20659,7 +20659,7 @@ kinetics = Arrhenius(A=(0.0109,'cm^3/(mol*s)'), n=4.34, Ea=(-2.5104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCt;C_rad/H/CsS """, @@ -20672,7 +20672,7 @@ kinetics = Arrhenius(A=(0.00518,'cm^3/(mol*s)'), n=4.34, Ea=(-12.552,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCt;C_rad/Cs2S """, @@ -20685,7 +20685,7 @@ kinetics = Arrhenius(A=(0.00278,'cm^3/(mol*s)'), n=4.34, Ea=(38.0744,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCt;C_rad/H2/CS """, @@ -20698,7 +20698,7 @@ kinetics = Arrhenius(A=(0.00356,'cm^3/(mol*s)'), n=4.34, Ea=(41.4216,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCt;C_rad/H/CSCs """, @@ -20711,7 +20711,7 @@ kinetics = Arrhenius(A=(0.001344,'cm^3/(mol*s)'), n=4.34, Ea=(42.2584,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCt;C_rad/CSCs2 """, @@ -20724,7 +20724,7 @@ kinetics = Arrhenius(A=(0.00218,'cm^3/(mol*s)'), n=4.34, Ea=(-40.1664,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCt;Cd_rad/NonDeS """, @@ -20737,7 +20737,7 @@ kinetics = Arrhenius(A=(0.0816,'cm^3/(mol*s)'), n=4.34, Ea=(52.7184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCt;Cd_rad/CS """, @@ -20750,7 +20750,7 @@ kinetics = Arrhenius(A=(0.00516,'cm^3/(mol*s)'), n=4.34, Ea=(86.9435,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCt;C_rad/H/CdS """, @@ -20763,7 +20763,7 @@ kinetics = Arrhenius(A=(0.000544,'cm^3/(mol*s)'), n=4.34, Ea=(82.4666,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCt;C_rad/CdCsS """, @@ -20776,7 +20776,7 @@ kinetics = Arrhenius(A=(0.027,'cm^3/(mol*s)'), n=4.34, Ea=(134.934,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCt;C_rad/H/CSS """, @@ -20789,7 +20789,7 @@ kinetics = Arrhenius(A=(0.0059,'cm^3/(mol*s)'), n=4.34, Ea=(133.679,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCt;C_rad/CSCsS """, @@ -20802,7 +20802,7 @@ kinetics = Arrhenius(A=(0.0039,'cm^3/(mol*s)'), n=4.34, Ea=(51.0866,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCt;Cd_Cdd_rad/H """, @@ -20815,7 +20815,7 @@ kinetics = Arrhenius(A=(0.01612,'cm^3/(mol*s)'), n=4.34, Ea=(70.4586,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCt;C_rad/H/CtS """, @@ -20828,7 +20828,7 @@ kinetics = Arrhenius(A=(0.0052,'cm^3/(mol*s)'), n=4.34, Ea=(65.8562,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCt;C_rad/CtCsS """, @@ -20841,7 +20841,7 @@ kinetics = Arrhenius(A=(0.001234,'cm^3/(mol*s)'), n=4.34, Ea=(74.4334,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCt;C_rad/H/CbS """, @@ -20854,7 +20854,7 @@ kinetics = Arrhenius(A=(0.000366,'cm^3/(mol*s)'), n=4.34, Ea=(-2.092,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCt;C_rad/CbCsS """, @@ -20867,7 +20867,7 @@ kinetics = Arrhenius(A=(0.0704,'cm^3/(mol*s)'), n=4.34, Ea=(36.8192,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCt;CS_pri_rad """, @@ -20880,7 +20880,7 @@ kinetics = Arrhenius(A=(0.0368,'cm^3/(mol*s)'), n=4.34, Ea=(26.3592,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCt;CS_rad/Cs """, @@ -20893,7 +20893,7 @@ kinetics = Arrhenius(A=(0.0524,'cm^3/(mol*s)'), n=4.34, Ea=(23.012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCt;CS_rad/S """, @@ -20906,7 +20906,7 @@ kinetics = Arrhenius(A=(0.0294,'cm^3/(mol*s)'), n=4.34, Ea=(47.6976,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCt;CS_rad/Cd """, @@ -20919,7 +20919,7 @@ kinetics = Arrhenius(A=(0.0824,'cm^3/(mol*s)'), n=4.34, Ea=(62.76,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCt;CS_rad/Ct """, @@ -20932,7 +20932,7 @@ kinetics = Arrhenius(A=(0.44,'cm^3/(mol*s)'), n=4.34, Ea=(-5.8576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCt;H_rad """, @@ -20945,7 +20945,7 @@ kinetics = Arrhenius(A=(0.0104,'cm^3/(mol*s)'), n=4.34, Ea=(47.321,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCt;C_methyl """, @@ -20958,7 +20958,7 @@ kinetics = Arrhenius(A=(0.000985,'cm^3/(mol*s)'), n=4.34, Ea=(-0.8368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCt;C_rad/H2/Cs """, @@ -20971,7 +20971,7 @@ kinetics = Arrhenius(A=(0.000764,'cm^3/(mol*s)'), n=4.34, Ea=(-7.1128,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCt;C_rad/H/NonDeC """, @@ -20984,7 +20984,7 @@ kinetics = Arrhenius(A=(0.000515,'cm^3/(mol*s)'), n=4.34, Ea=(-16.736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCt;C_rad/Cs3 """, @@ -20997,7 +20997,7 @@ kinetics = Arrhenius(A=(0.00312,'cm^3/(mol*s)'), n=4.34, Ea=(84.6005,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCt;C_rad/H2/Cd """, @@ -21010,7 +21010,7 @@ kinetics = Arrhenius(A=(0.000648,'cm^3/(mol*s)'), n=4.34, Ea=(72.7179,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCt;C_rad/H/CdCs """, @@ -21023,7 +21023,7 @@ kinetics = Arrhenius(A=(6.76e-05,'cm^3/(mol*s)'), n=4.34, Ea=(68.1992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCt;C_rad/CdCs2 """, @@ -21036,7 +21036,7 @@ kinetics = Arrhenius(A=(0.00026,'cm^3/(mol*s)'), n=4.34, Ea=(110.918,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCt;C_rad/H/CdCd """, @@ -21049,7 +21049,7 @@ kinetics = Arrhenius(A=(7.8e-06,'cm^3/(mol*s)'), n=4.34, Ea=(16.3176,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCt;C_rad/CdCdCs """, @@ -21062,7 +21062,7 @@ kinetics = Arrhenius(A=(0.00491,'cm^3/(mol*s)'), n=4.34, Ea=(79.5797,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCt;C_rad/H2/Ct """, @@ -21075,7 +21075,7 @@ kinetics = Arrhenius(A=(0.00108,'cm^3/(mol*s)'), n=4.34, Ea=(66.7348,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCt;C_rad/H/CtCs """, @@ -21088,7 +21088,7 @@ kinetics = Arrhenius(A=(0.000273,'cm^3/(mol*s)'), n=4.34, Ea=(64.601,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCt;C_rad/CtCs2 """, @@ -21101,7 +21101,7 @@ kinetics = Arrhenius(A=(0.00299,'cm^3/(mol*s)'), n=4.34, Ea=(23.4304,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCt;C_rad/H/CtCt """, @@ -21114,7 +21114,7 @@ kinetics = Arrhenius(A=(0.00145,'cm^3/(mol*s)'), n=4.34, Ea=(73.7723,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCt;C_rad/H2/Cb """, @@ -21127,7 +21127,7 @@ kinetics = Arrhenius(A=(0.000409,'cm^3/(mol*s)'), n=4.34, Ea=(62.8269,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCt;C_rad/H/CbCs """, @@ -21140,7 +21140,7 @@ kinetics = Arrhenius(A=(1.35e-05,'cm^3/(mol*s)'), n=4.34, Ea=(-7.1128,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCt;C_rad/CbCs2 """, @@ -21153,7 +21153,7 @@ kinetics = Arrhenius(A=(0.0113,'cm^3/(mol*s)'), n=4.34, Ea=(-15.8992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCt;Cd_pri_rad """, @@ -21166,7 +21166,7 @@ kinetics = Arrhenius(A=(0.00426,'cm^3/(mol*s)'), n=4.34, Ea=(-22.1752,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCt;Cd_rad/NonDeC """, @@ -21179,7 +21179,7 @@ kinetics = Arrhenius(A=(0.00519,'cm^3/(mol*s)'), n=4.34, Ea=(15.8992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCt;Cd_rad/Cd """, @@ -21192,7 +21192,7 @@ kinetics = Arrhenius(A=(0.0143,'cm^3/(mol*s)'), n=4.34, Ea=(-27.196,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCt;Cb_rad """, @@ -21205,7 +21205,7 @@ kinetics = Arrhenius(A=(0.00122,'cm^3/(mol*s)'), n=4.34, Ea=(4.6024,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCt;Cd_rad/Ct """, @@ -21218,7 +21218,7 @@ kinetics = Arrhenius(A=(0.00252,'cm^3/(mol*s)'), n=4.34, Ea=(-1.2552,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCt;C_rad/H2/S """, @@ -21231,7 +21231,7 @@ kinetics = Arrhenius(A=(0.00473,'cm^3/(mol*s)'), n=4.34, Ea=(-10.8784,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCt;C_rad/H/CsS """, @@ -21244,7 +21244,7 @@ kinetics = Arrhenius(A=(0.00184,'cm^3/(mol*s)'), n=4.34, Ea=(-21.7568,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCt;C_rad/Cs2S """, @@ -21257,7 +21257,7 @@ kinetics = Arrhenius(A=(0.00105,'cm^3/(mol*s)'), n=4.34, Ea=(30.8361,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCt;C_rad/H2/CS """, @@ -21270,7 +21270,7 @@ kinetics = Arrhenius(A=(0.00109,'cm^3/(mol*s)'), n=4.34, Ea=(29.288,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCt;C_rad/H/CSCs """, @@ -21283,7 +21283,7 @@ kinetics = Arrhenius(A=(0.000338,'cm^3/(mol*s)'), n=4.34, Ea=(29.7064,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCt;C_rad/CSCs2 """, @@ -21296,7 +21296,7 @@ kinetics = Arrhenius(A=(0.000825,'cm^3/(mol*s)'), n=4.34, Ea=(-51.8816,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCt;Cd_rad/NonDeS """, @@ -21309,7 +21309,7 @@ kinetics = Arrhenius(A=(0.045,'cm^3/(mol*s)'), n=4.34, Ea=(48.116,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCt;Cd_rad/CS """, @@ -21322,7 +21322,7 @@ kinetics = Arrhenius(A=(0.00225,'cm^3/(mol*s)'), n=4.34, Ea=(89.4121,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCt;C_rad/H/CdS """, @@ -21335,7 +21335,7 @@ kinetics = Arrhenius(A=(0.000194,'cm^3/(mol*s)'), n=4.34, Ea=(-1.6736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCt;C_rad/CdCsS """, @@ -21348,7 +21348,7 @@ kinetics = Arrhenius(A=(0.00985,'cm^3/(mol*s)'), n=4.34, Ea=(137.403,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCt;C_rad/H/CSS """, @@ -21361,7 +21361,7 @@ kinetics = Arrhenius(A=(0.00175,'cm^3/(mol*s)'), n=4.34, Ea=(136.147,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCt;C_rad/CSCsS """, @@ -21374,7 +21374,7 @@ kinetics = Arrhenius(A=(0.00703,'cm^3/(mol*s)'), n=4.34, Ea=(72.9271,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCt;C_rad/H/CtS """, @@ -21387,7 +21387,7 @@ kinetics = Arrhenius(A=(0.00177,'cm^3/(mol*s)'), n=4.34, Ea=(53.5552,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCt;Cd_Cdd_rad/H """, @@ -21400,7 +21400,7 @@ kinetics = Arrhenius(A=(0.00185,'cm^3/(mol*s)'), n=4.34, Ea=(68.3247,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCt;C_rad/CtCsS """, @@ -21413,7 +21413,7 @@ kinetics = Arrhenius(A=(0.000538,'cm^3/(mol*s)'), n=4.34, Ea=(-1.2552,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCt;C_rad/H/CbS """, @@ -21426,7 +21426,7 @@ kinetics = Arrhenius(A=(0.00013,'cm^3/(mol*s)'), n=4.34, Ea=(-15.0624,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCt;C_rad/CbCsS """, @@ -21439,7 +21439,7 @@ kinetics = Arrhenius(A=(0.0388,'cm^3/(mol*s)'), n=4.34, Ea=(32.2168,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCt;CS_pri_rad """, @@ -21452,7 +21452,7 @@ kinetics = Arrhenius(A=(0.0166,'cm^3/(mol*s)'), n=4.34, Ea=(21.3384,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCt;CS_rad/Cs """, @@ -21465,7 +21465,7 @@ kinetics = Arrhenius(A=(0.0279,'cm^3/(mol*s)'), n=4.34, Ea=(15.4808,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCt;CS_rad/S """, @@ -21478,7 +21478,7 @@ kinetics = Arrhenius(A=(0.0162,'cm^3/(mol*s)'), n=4.34, Ea=(43.0952,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCt;CS_rad/Cd """, @@ -21491,7 +21491,7 @@ kinetics = Arrhenius(A=(0.0454,'cm^3/(mol*s)'), n=4.34, Ea=(58.1576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCt;CS_rad/Ct """, @@ -21504,7 +21504,7 @@ kinetics = Arrhenius(A=(0.2214,'cm^3/(mol*s)'), n=4.34, Ea=(18.4096,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cb;H_rad """, @@ -21517,7 +21517,7 @@ kinetics = Arrhenius(A=(0.00525,'cm^3/(mol*s)'), n=4.34, Ea=(27.196,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cb;C_methyl """, @@ -21530,7 +21530,7 @@ kinetics = Arrhenius(A=(0.000738,'cm^3/(mol*s)'), n=4.34, Ea=(28.8696,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cb;C_rad/H2/Cs """, @@ -21543,7 +21543,7 @@ kinetics = Arrhenius(A=(0.000855,'cm^3/(mol*s)'), n=4.34, Ea=(27.6144,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cb;C_rad/H/NonDeC """, @@ -21556,7 +21556,7 @@ kinetics = Arrhenius(A=(0.000861,'cm^3/(mol*s)'), n=4.34, Ea=(23.012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cb;C_rad/Cs3 """, @@ -21569,7 +21569,7 @@ kinetics = Arrhenius(A=(0.00738,'cm^3/(mol*s)'), n=4.34, Ea=(64.4336,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cb;C_rad/H2/Cd """, @@ -21582,7 +21582,7 @@ kinetics = Arrhenius(A=(0.002283,'cm^3/(mol*s)'), n=4.34, Ea=(67.3624,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cb;C_rad/H/CdCs """, @@ -21595,7 +21595,7 @@ kinetics = Arrhenius(A=(0.000357,'cm^3/(mol*s)'), n=4.34, Ea=(64.852,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cb;C_rad/CdCs2 """, @@ -21608,7 +21608,7 @@ kinetics = Arrhenius(A=(0.00288,'cm^3/(mol*s)'), n=4.34, Ea=(90.3744,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cb;C_rad/H/CdCd """, @@ -21621,7 +21621,7 @@ kinetics = Arrhenius(A=(0.0001293,'cm^3/(mol*s)'), n=4.34, Ea=(87.4456,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cb;C_rad/CdCdCs """, @@ -21634,7 +21634,7 @@ kinetics = Arrhenius(A=(0.001881,'cm^3/(mol*s)'), n=4.34, Ea=(48.5344,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cb;C_rad/H2/Ct """, @@ -21647,7 +21647,7 @@ kinetics = Arrhenius(A=(0.000618,'cm^3/(mol*s)'), n=4.34, Ea=(50.6264,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cb;C_rad/H/CtCs """, @@ -21660,7 +21660,7 @@ kinetics = Arrhenius(A=(0.0002331,'cm^3/(mol*s)'), n=4.34, Ea=(49.7896,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cb;C_rad/CtCs2 """, @@ -21673,7 +21673,7 @@ kinetics = Arrhenius(A=(0.000876,'cm^3/(mol*s)'), n=4.34, Ea=(66.1072,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cb;C_rad/H/CtCt """, @@ -21686,7 +21686,7 @@ kinetics = Arrhenius(A=(3.54e-05,'cm^3/(mol*s)'), n=4.34, Ea=(66.1072,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cb;C_rad/CtCtCs """, @@ -21699,7 +21699,7 @@ kinetics = Arrhenius(A=(0.00144,'cm^3/(mol*s)'), n=4.34, Ea=(54.8104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cb;C_rad/H/CbCs """, @@ -21712,7 +21712,7 @@ kinetics = Arrhenius(A=(7.08e-05,'cm^3/(mol*s)'), n=4.34, Ea=(48.5344,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cb;C_rad/CbCs2 """, @@ -21725,7 +21725,7 @@ kinetics = Arrhenius(A=(0.00564,'cm^3/(mol*s)'), n=4.34, Ea=(8.368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cb;Cd_pri_rad """, @@ -21738,7 +21738,7 @@ kinetics = Arrhenius(A=(0.00321,'cm^3/(mol*s)'), n=4.34, Ea=(7.1128,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cb;Cd_rad/NonDeC """, @@ -21751,7 +21751,7 @@ kinetics = Arrhenius(A=(0.00261,'cm^3/(mol*s)'), n=4.34, Ea=(40.1664,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cb;Cd_rad/Cd """, @@ -21764,7 +21764,7 @@ kinetics = Arrhenius(A=(0.0072,'cm^3/(mol*s)'), n=4.34, Ea=(-3.3472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cb;Cb_rad """, @@ -21777,7 +21777,7 @@ kinetics = Arrhenius(A=(0.000612,'cm^3/(mol*s)'), n=4.34, Ea=(28.8696,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cb;Cd_rad/Ct """, @@ -21790,7 +21790,7 @@ kinetics = Arrhenius(A=(0.001659,'cm^3/(mol*s)'), n=4.34, Ea=(37.656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cb;C_rad/H2/S """, @@ -21803,7 +21803,7 @@ kinetics = Arrhenius(A=(0.00465,'cm^3/(mol*s)'), n=4.34, Ea=(33.0536,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cb;C_rad/H/CsS """, @@ -21816,7 +21816,7 @@ kinetics = Arrhenius(A=(0.0027,'cm^3/(mol*s)'), n=4.34, Ea=(27.6144,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cb;C_rad/Cs2S """, @@ -21829,7 +21829,7 @@ kinetics = Arrhenius(A=(0.002649,'cm^3/(mol*s)'), n=4.34, Ea=(68.6176,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cb;C_rad/H2/CS """, @@ -21842,7 +21842,7 @@ kinetics = Arrhenius(A=(0.00411,'cm^3/(mol*s)'), n=4.34, Ea=(76.1488,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cb;C_rad/H/CSCs """, @@ -21855,7 +21855,7 @@ kinetics = Arrhenius(A=(0.001899,'cm^3/(mol*s)'), n=4.34, Ea=(82.0064,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cb;C_rad/CSCs2 """, @@ -21868,7 +21868,7 @@ kinetics = Arrhenius(A=(0.002082,'cm^3/(mol*s)'), n=4.34, Ea=(-10.0416,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cb;Cd_rad/NonDeS """, @@ -21881,7 +21881,7 @@ kinetics = Arrhenius(A=(0.02259,'cm^3/(mol*s)'), n=4.34, Ea=(72.3832,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cb;Cd_rad/CS """, @@ -21894,7 +21894,7 @@ kinetics = Arrhenius(A=(0.00696,'cm^3/(mol*s)'), n=4.34, Ea=(67.7808,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cb;C_rad/H/CdS """, @@ -21907,7 +21907,7 @@ kinetics = Arrhenius(A=(0.000894,'cm^3/(mol*s)'), n=4.34, Ea=(63.5968,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cb;C_rad/CdCsS """, @@ -21920,7 +21920,7 @@ kinetics = Arrhenius(A=(0.0327,'cm^3/(mol*s)'), n=4.34, Ea=(97.4872,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cb;C_rad/H/CSS """, @@ -21933,7 +21933,7 @@ kinetics = Arrhenius(A=(0.00864,'cm^3/(mol*s)'), n=4.34, Ea=(98.324,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cb;C_rad/CSCsS """, @@ -21946,7 +21946,7 @@ kinetics = Arrhenius(A=(0.00354,'cm^3/(mol*s)'), n=4.34, Ea=(59.8312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cb;C_rad/H/CtS """, @@ -21959,7 +21959,7 @@ kinetics = Arrhenius(A=(0.001389,'cm^3/(mol*s)'), n=4.34, Ea=(58.576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cb;C_rad/CtCsS """, @@ -21972,7 +21972,7 @@ kinetics = Arrhenius(A=(0.00417,'cm^3/(mol*s)'), n=4.34, Ea=(53.5552,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cb;Cd_Cdd_rad/H """, @@ -21985,7 +21985,7 @@ kinetics = Arrhenius(A=(0.001668,'cm^3/(mol*s)'), n=4.34, Ea=(58.576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cb;C_rad/H/CbS """, @@ -21998,7 +21998,7 @@ kinetics = Arrhenius(A=(0.000603,'cm^3/(mol*s)'), n=4.34, Ea=(50.208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cb;C_rad/CbCsS """, @@ -22011,7 +22011,7 @@ kinetics = Arrhenius(A=(0.01947,'cm^3/(mol*s)'), n=4.34, Ea=(56.484,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cb;CS_pri_rad """, @@ -22024,7 +22024,7 @@ kinetics = Arrhenius(A=(0.01242,'cm^3/(mol*s)'), n=4.34, Ea=(50.6264,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cb;CS_rad/Cs """, @@ -22037,7 +22037,7 @@ kinetics = Arrhenius(A=(0.01836,'cm^3/(mol*s)'), n=4.34, Ea=(54.392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cb;CS_rad/S """, @@ -22050,7 +22050,7 @@ kinetics = Arrhenius(A=(0.00816,'cm^3/(mol*s)'), n=4.34, Ea=(67.3624,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cb;CS_rad/Cd """, @@ -22063,7 +22063,7 @@ kinetics = Arrhenius(A=(0.02283,'cm^3/(mol*s)'), n=4.34, Ea=(82.4248,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cb;CS_rad/Ct """, @@ -22076,7 +22076,7 @@ kinetics = Arrhenius(A=(0.218,'cm^3/(mol*s)'), n=4.34, Ea=(10.8784,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbCs;H_rad """, @@ -22089,7 +22089,7 @@ kinetics = Arrhenius(A=(0.00516,'cm^3/(mol*s)'), n=4.34, Ea=(20.0832,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbCs;C_methyl """, @@ -22102,7 +22102,7 @@ kinetics = Arrhenius(A=(0.000594,'cm^3/(mol*s)'), n=4.34, Ea=(20.5016,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbCs;C_rad/H2/Cs """, @@ -22115,7 +22115,7 @@ kinetics = Arrhenius(A=(0.000562,'cm^3/(mol*s)'), n=4.34, Ea=(18.828,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbCs;C_rad/H/NonDeC """, @@ -22128,7 +22128,7 @@ kinetics = Arrhenius(A=(0.00046,'cm^3/(mol*s)'), n=4.34, Ea=(13.8072,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbCs;C_rad/Cs3 """, @@ -22141,7 +22141,7 @@ kinetics = Arrhenius(A=(0.00596,'cm^3/(mol*s)'), n=4.34, Ea=(52.3,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbCs;C_rad/H2/Cd """, @@ -22154,7 +22154,7 @@ kinetics = Arrhenius(A=(0.001506,'cm^3/(mol*s)'), n=4.34, Ea=(54.8104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbCs;C_rad/H/CdCs """, @@ -22167,7 +22167,7 @@ kinetics = Arrhenius(A=(0.0001916,'cm^3/(mol*s)'), n=4.34, Ea=(51.4632,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbCs;C_rad/CdCs2 """, @@ -22180,7 +22180,7 @@ kinetics = Arrhenius(A=(0.001908,'cm^3/(mol*s)'), n=4.34, Ea=(73.6384,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbCs;C_rad/H/CdCd """, @@ -22193,7 +22193,7 @@ kinetics = Arrhenius(A=(6.98e-05,'cm^3/(mol*s)'), n=4.34, Ea=(70.2912,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbCs;C_rad/CdCdCs """, @@ -22206,7 +22206,7 @@ kinetics = Arrhenius(A=(0.001518,'cm^3/(mol*s)'), n=4.34, Ea=(36.8192,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbCs;C_rad/H2/Ct """, @@ -22219,7 +22219,7 @@ kinetics = Arrhenius(A=(0.000408,'cm^3/(mol*s)'), n=4.34, Ea=(38.0744,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbCs;C_rad/H/CtCs """, @@ -22232,7 +22232,7 @@ kinetics = Arrhenius(A=(0.0001256,'cm^3/(mol*s)'), n=4.34, Ea=(36.4008,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbCs;C_rad/CtCs2 """, @@ -22245,7 +22245,7 @@ kinetics = Arrhenius(A=(0.00058,'cm^3/(mol*s)'), n=4.34, Ea=(49.3712,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbCs;C_rad/H/CtCt """, @@ -22258,7 +22258,7 @@ kinetics = Arrhenius(A=(1.91e-05,'cm^3/(mol*s)'), n=4.34, Ea=(48.5344,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbCs;C_rad/CtCtCs """, @@ -22271,7 +22271,7 @@ kinetics = Arrhenius(A=(0.00276,'cm^3/(mol*s)'), n=4.34, Ea=(43.5136,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbCs;C_rad/H2/Cb """, @@ -22284,7 +22284,7 @@ kinetics = Arrhenius(A=(3.82e-05,'cm^3/(mol*s)'), n=4.34, Ea=(35.1456,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbCs;C_rad/CbCs2 """, @@ -22297,7 +22297,7 @@ kinetics = Arrhenius(A=(0.00556,'cm^3/(mol*s)'), n=4.34, Ea=(0.8368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbCs;Cd_pri_rad """, @@ -22310,7 +22310,7 @@ kinetics = Arrhenius(A=(0.00258,'cm^3/(mol*s)'), n=4.34, Ea=(-0.8368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbCs;Cd_rad/NonDeC """, @@ -22323,7 +22323,7 @@ kinetics = Arrhenius(A=(0.00256,'cm^3/(mol*s)'), n=4.34, Ea=(32.6352,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbCs;Cd_rad/Cd """, @@ -22336,7 +22336,7 @@ kinetics = Arrhenius(A=(0.00708,'cm^3/(mol*s)'), n=4.34, Ea=(-10.46,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbCs;Cb_rad """, @@ -22349,7 +22349,7 @@ kinetics = Arrhenius(A=(0.000604,'cm^3/(mol*s)'), n=4.34, Ea=(21.3384,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbCs;Cd_rad/Ct """, @@ -22362,7 +22362,7 @@ kinetics = Arrhenius(A=(0.001574,'cm^3/(mol*s)'), n=4.34, Ea=(27.196,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbCs;C_rad/H2/S """, @@ -22375,7 +22375,7 @@ kinetics = Arrhenius(A=(0.0036,'cm^3/(mol*s)'), n=4.34, Ea=(22.1752,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbCs;C_rad/H/CsS """, @@ -22388,7 +22388,7 @@ kinetics = Arrhenius(A=(0.001708,'cm^3/(mol*s)'), n=4.34, Ea=(15.8992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbCs;C_rad/Cs2S """, @@ -22401,7 +22401,7 @@ kinetics = Arrhenius(A=(0.001782,'cm^3/(mol*s)'), n=4.34, Ea=(54.392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbCs;C_rad/H2/CS """, @@ -22414,7 +22414,7 @@ kinetics = Arrhenius(A=(0.00226,'cm^3/(mol*s)'), n=4.34, Ea=(61.0864,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbCs;C_rad/H/CSCs """, @@ -22427,7 +22427,7 @@ kinetics = Arrhenius(A=(0.000852,'cm^3/(mol*s)'), n=4.34, Ea=(66.1072,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbCs;C_rad/CSCs2 """, @@ -22440,7 +22440,7 @@ kinetics = Arrhenius(A=(0.0014,'cm^3/(mol*s)'), n=4.34, Ea=(-24.2672,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbCs;Cd_rad/NonDeS """, @@ -22453,7 +22453,7 @@ kinetics = Arrhenius(A=(0.0222,'cm^3/(mol*s)'), n=4.34, Ea=(64.852,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbCs;Cd_rad/CS """, @@ -22466,7 +22466,7 @@ kinetics = Arrhenius(A=(0.00542,'cm^3/(mol*s)'), n=4.34, Ea=(53.1368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbCs;C_rad/H/CdS """, @@ -22479,7 +22479,7 @@ kinetics = Arrhenius(A=(0.000568,'cm^3/(mol*s)'), n=4.34, Ea=(47.6976,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbCs;C_rad/CdCsS """, @@ -22492,7 +22492,7 @@ kinetics = Arrhenius(A=(0.0212,'cm^3/(mol*s)'), n=4.34, Ea=(79.9144,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbCs;C_rad/H/CSS """, @@ -22505,7 +22505,7 @@ kinetics = Arrhenius(A=(0.00458,'cm^3/(mol*s)'), n=4.34, Ea=(80.3328,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbCs;C_rad/CSCsS """, @@ -22518,7 +22518,7 @@ kinetics = Arrhenius(A=(0.00274,'cm^3/(mol*s)'), n=4.34, Ea=(44.7688,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbCs;C_rad/H/CtS """, @@ -22531,7 +22531,7 @@ kinetics = Arrhenius(A=(0.000884,'cm^3/(mol*s)'), n=4.34, Ea=(42.6768,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbCs;C_rad/CtCsS """, @@ -22544,7 +22544,7 @@ kinetics = Arrhenius(A=(0.001298,'cm^3/(mol*s)'), n=4.34, Ea=(43.5136,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbCs;C_rad/H/CbS """, @@ -22557,7 +22557,7 @@ kinetics = Arrhenius(A=(0.00336,'cm^3/(mol*s)'), n=4.34, Ea=(41.4216,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbCs;Cd_Cdd_rad/H """, @@ -22570,7 +22570,7 @@ kinetics = Arrhenius(A=(0.000382,'cm^3/(mol*s)'), n=4.34, Ea=(34.3088,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbCs;C_rad/CbCsS """, @@ -22583,7 +22583,7 @@ kinetics = Arrhenius(A=(0.01918,'cm^3/(mol*s)'), n=4.34, Ea=(48.9528,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbCs;CS_pri_rad """, @@ -22596,7 +22596,7 @@ kinetics = Arrhenius(A=(0.01,'cm^3/(mol*s)'), n=4.34, Ea=(42.6768,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbCs;CS_rad/Cs """, @@ -22609,7 +22609,7 @@ kinetics = Arrhenius(A=(0.01742,'cm^3/(mol*s)'), n=4.34, Ea=(43.932,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbCs;CS_rad/S """, @@ -22622,7 +22622,7 @@ kinetics = Arrhenius(A=(0.00804,'cm^3/(mol*s)'), n=4.34, Ea=(59.8312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbCs;CS_rad/Cd """, @@ -22635,7 +22635,7 @@ kinetics = Arrhenius(A=(0.0224,'cm^3/(mol*s)'), n=4.34, Ea=(74.8936,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbCs;CS_rad/Ct """, @@ -22648,7 +22648,7 @@ kinetics = Arrhenius(A=(0.0948,'cm^3/(mol*s)'), n=4.34, Ea=(6.276,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cb;H_rad """, @@ -22661,7 +22661,7 @@ kinetics = Arrhenius(A=(0.00225,'cm^3/(mol*s)'), n=4.34, Ea=(15.0624,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cb;C_methyl """, @@ -22674,7 +22674,7 @@ kinetics = Arrhenius(A=(0.000211,'cm^3/(mol*s)'), n=4.34, Ea=(15.0624,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/H2/Cs """, @@ -22687,7 +22687,7 @@ kinetics = Arrhenius(A=(0.000163,'cm^3/(mol*s)'), n=4.34, Ea=(12.552,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/H/NonDeC """, @@ -22700,7 +22700,7 @@ kinetics = Arrhenius(A=(0.000109,'cm^3/(mol*s)'), n=4.34, Ea=(6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/Cs3 """, @@ -22713,7 +22713,7 @@ kinetics = Arrhenius(A=(0.00212,'cm^3/(mol*s)'), n=4.34, Ea=(43.0952,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/H2/Cd """, @@ -22726,7 +22726,7 @@ kinetics = Arrhenius(A=(0.000439,'cm^3/(mol*s)'), n=4.34, Ea=(44.7688,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/H/CdCs """, @@ -22739,7 +22739,7 @@ kinetics = Arrhenius(A=(4.56e-05,'cm^3/(mol*s)'), n=4.34, Ea=(40.5848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/CdCs2 """, @@ -22752,7 +22752,7 @@ kinetics = Arrhenius(A=(0.000559,'cm^3/(mol*s)'), n=4.34, Ea=(59.8312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/H/CdCd """, @@ -22765,7 +22765,7 @@ kinetics = Arrhenius(A=(1.67e-05,'cm^3/(mol*s)'), n=4.34, Ea=(55.6472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/CdCdCs """, @@ -22778,7 +22778,7 @@ kinetics = Arrhenius(A=(0.000542,'cm^3/(mol*s)'), n=4.34, Ea=(27.6144,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/H2/Ct """, @@ -22791,7 +22791,7 @@ kinetics = Arrhenius(A=(0.000119,'cm^3/(mol*s)'), n=4.34, Ea=(28.0328,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/H/CtCs """, @@ -22804,7 +22804,7 @@ kinetics = Arrhenius(A=(2.99e-05,'cm^3/(mol*s)'), n=4.34, Ea=(25.5224,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/CtCs2 """, @@ -22817,7 +22817,7 @@ kinetics = Arrhenius(A=(0.00017,'cm^3/(mol*s)'), n=4.34, Ea=(35.564,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/H/CtCt """, @@ -22830,7 +22830,7 @@ kinetics = Arrhenius(A=(4.57e-06,'cm^3/(mol*s)'), n=4.34, Ea=(34.3088,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/CtCtCs """, @@ -22843,7 +22843,7 @@ kinetics = Arrhenius(A=(0.000985,'cm^3/(mol*s)'), n=4.34, Ea=(34.3088,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/H2/Cb """, @@ -22856,7 +22856,7 @@ kinetics = Arrhenius(A=(0.000277,'cm^3/(mol*s)'), n=4.34, Ea=(31.7984,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/H/CbCs """, @@ -22869,7 +22869,7 @@ kinetics = Arrhenius(A=(0.00242,'cm^3/(mol*s)'), n=4.34, Ea=(-3.7656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cb;Cd_pri_rad """, @@ -22882,7 +22882,7 @@ kinetics = Arrhenius(A=(0.000914,'cm^3/(mol*s)'), n=4.34, Ea=(-6.276,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cb;Cd_rad/NonDeC """, @@ -22895,7 +22895,7 @@ kinetics = Arrhenius(A=(0.00112,'cm^3/(mol*s)'), n=4.34, Ea=(28.0328,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cb;Cd_rad/Cd """, @@ -22908,7 +22908,7 @@ kinetics = Arrhenius(A=(0.00308,'cm^3/(mol*s)'), n=4.34, Ea=(-15.0624,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cb;Cb_rad """, @@ -22921,7 +22921,7 @@ kinetics = Arrhenius(A=(0.0012,'cm^3/(mol*s)'), n=4.34, Ea=(32.2168,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cb;Cd_Cdd_rad/H """, @@ -22934,7 +22934,7 @@ kinetics = Arrhenius(A=(0.00066,'cm^3/(mol*s)'), n=4.34, Ea=(19.6648,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/H2/S """, @@ -22947,7 +22947,7 @@ kinetics = Arrhenius(A=(0.00124,'cm^3/(mol*s)'), n=4.34, Ea=(13.8072,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/H/CsS """, @@ -22960,7 +22960,7 @@ kinetics = Arrhenius(A=(0.000478,'cm^3/(mol*s)'), n=4.34, Ea=(6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/Cs2S """, @@ -22973,7 +22973,7 @@ kinetics = Arrhenius(A=(0.00053,'cm^3/(mol*s)'), n=4.34, Ea=(42.6768,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/H2/CS """, @@ -22986,7 +22986,7 @@ kinetics = Arrhenius(A=(0.000551,'cm^3/(mol*s)'), n=4.34, Ea=(48.9528,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/H/CSCs """, @@ -22999,7 +22999,7 @@ kinetics = Arrhenius(A=(0.000169,'cm^3/(mol*s)'), n=4.34, Ea=(53.1368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/CSCs2 """, @@ -23012,7 +23012,7 @@ kinetics = Arrhenius(A=(0.000417,'cm^3/(mol*s)'), n=4.34, Ea=(-35.564,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cb;Cd_rad/NonDeS """, @@ -23025,7 +23025,7 @@ kinetics = Arrhenius(A=(0.00968,'cm^3/(mol*s)'), n=4.34, Ea=(60.2496,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cb;Cd_rad/CS """, @@ -23038,7 +23038,7 @@ kinetics = Arrhenius(A=(0.00186,'cm^3/(mol*s)'), n=4.34, Ea=(40.5848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/H/CdS """, @@ -23051,7 +23051,7 @@ kinetics = Arrhenius(A=(0.00016,'cm^3/(mol*s)'), n=4.34, Ea=(34.7272,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/CdCsS """, @@ -23064,7 +23064,7 @@ kinetics = Arrhenius(A=(0.00606,'cm^3/(mol*s)'), n=4.34, Ea=(72.969,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/H/CSS """, @@ -23077,7 +23077,7 @@ kinetics = Arrhenius(A=(0.00107,'cm^3/(mol*s)'), n=4.34, Ea=(71.7138,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/CSCsS """, @@ -23090,7 +23090,7 @@ kinetics = Arrhenius(A=(0.000946,'cm^3/(mol*s)'), n=4.34, Ea=(32.6352,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/H/CtS """, @@ -23103,7 +23103,7 @@ kinetics = Arrhenius(A=(0.000248,'cm^3/(mol*s)'), n=4.34, Ea=(29.7064,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/CtCsS """, @@ -23116,7 +23116,7 @@ kinetics = Arrhenius(A=(0.000447,'cm^3/(mol*s)'), n=4.34, Ea=(30.9616,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/H/CbS """, @@ -23129,7 +23129,7 @@ kinetics = Arrhenius(A=(0.000108,'cm^3/(mol*s)'), n=4.34, Ea=(21.3384,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/CbCsS """, @@ -23142,7 +23142,7 @@ kinetics = Arrhenius(A=(0.00835,'cm^3/(mol*s)'), n=4.34, Ea=(44.3504,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cb;CS_pri_rad """, @@ -23155,7 +23155,7 @@ kinetics = Arrhenius(A=(0.000263,'cm^3/(mol*s)'), n=4.34, Ea=(16.736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cb;Cd_rad/Ct """, @@ -23168,7 +23168,7 @@ kinetics = Arrhenius(A=(0.00355,'cm^3/(mol*s)'), n=4.34, Ea=(37.2376,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cb;CS_rad/Cs """, @@ -23181,7 +23181,7 @@ kinetics = Arrhenius(A=(0.00731,'cm^3/(mol*s)'), n=4.34, Ea=(36.4008,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cb;CS_rad/S """, @@ -23194,7 +23194,7 @@ kinetics = Arrhenius(A=(0.0035,'cm^3/(mol*s)'), n=4.34, Ea=(55.2288,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cb;CS_rad/Cd """, @@ -23207,7 +23207,7 @@ kinetics = Arrhenius(A=(0.00978,'cm^3/(mol*s)'), n=4.34, Ea=(70.2912,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cb;CS_rad/Ct """, @@ -23220,7 +23220,7 @@ kinetics = Arrhenius(A=(1.448,'cm^3/(mol*s)'), n=4.34, Ea=(35.9824,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_pri;H_rad """, @@ -23233,7 +23233,7 @@ kinetics = Arrhenius(A=(0.03432,'cm^3/(mol*s)'), n=4.34, Ea=(86.6506,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_pri;C_methyl """, @@ -23246,7 +23246,7 @@ kinetics = Arrhenius(A=(0.00832,'cm^3/(mol*s)'), n=4.34, Ea=(58.9944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_pri;C_rad/H/NonDeC """, @@ -23259,7 +23259,7 @@ kinetics = Arrhenius(A=(0.01016,'cm^3/(mol*s)'), n=4.34, Ea=(54.4757,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_pri;C_rad/Cs3 """, @@ -23272,7 +23272,7 @@ kinetics = Arrhenius(A=(0.1856,'cm^3/(mol*s)'), n=4.34, Ea=(123.93,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_pri;C_rad/H2/Cd """, @@ -23285,7 +23285,7 @@ kinetics = Arrhenius(A=(0.07,'cm^3/(mol*s)'), n=4.34, Ea=(112.048,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_pri;C_rad/H/CdCs """, @@ -23298,7 +23298,7 @@ kinetics = Arrhenius(A=(0.01332,'cm^3/(mol*s)'), n=4.34, Ea=(107.529,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_pri;C_rad/CdCs2 """, @@ -23311,7 +23311,7 @@ kinetics = Arrhenius(A=(0.28,'cm^3/(mol*s)'), n=4.34, Ea=(150.247,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_pri;C_rad/H/CdCd """, @@ -23324,7 +23324,7 @@ kinetics = Arrhenius(A=(0.01532,'cm^3/(mol*s)'), n=4.34, Ea=(142.256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_pri;C_rad/CdCdCs """, @@ -23337,7 +23337,7 @@ kinetics = Arrhenius(A=(0.0472,'cm^3/(mol*s)'), n=4.34, Ea=(118.909,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_pri;C_rad/H2/Ct """, @@ -23350,7 +23350,7 @@ kinetics = Arrhenius(A=(0.01904,'cm^3/(mol*s)'), n=4.34, Ea=(106.064,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_pri;C_rad/H/CtCs """, @@ -23363,7 +23363,7 @@ kinetics = Arrhenius(A=(0.00872,'cm^3/(mol*s)'), n=4.34, Ea=(103.931,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_pri;C_rad/CtCs2 """, @@ -23376,7 +23376,7 @@ kinetics = Arrhenius(A=(0.0852,'cm^3/(mol*s)'), n=4.34, Ea=(116.315,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_pri;C_rad/H/CtCt """, @@ -23389,7 +23389,7 @@ kinetics = Arrhenius(A=(0.0042,'cm^3/(mol*s)'), n=4.34, Ea=(120.918,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_pri;C_rad/CtCtCs """, @@ -23402,7 +23402,7 @@ kinetics = Arrhenius(A=(0.086,'cm^3/(mol*s)'), n=4.34, Ea=(113.102,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_pri;C_rad/H2/Cb """, @@ -23415,7 +23415,7 @@ kinetics = Arrhenius(A=(0.0444,'cm^3/(mol*s)'), n=4.34, Ea=(102.157,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_pri;C_rad/H/CbCs """, @@ -23428,7 +23428,7 @@ kinetics = Arrhenius(A=(0.002652,'cm^3/(mol*s)'), n=4.34, Ea=(103.763,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_pri;C_rad/CbCs2 """, @@ -23441,7 +23441,7 @@ kinetics = Arrhenius(A=(0.02548,'cm^3/(mol*s)'), n=4.34, Ea=(29.288,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_pri;Cd_rad/NonDeC """, @@ -23454,7 +23454,7 @@ kinetics = Arrhenius(A=(0.01708,'cm^3/(mol*s)'), n=4.34, Ea=(57.7392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_pri;Cd_rad/Cd """, @@ -23467,7 +23467,7 @@ kinetics = Arrhenius(A=(0.0472,'cm^3/(mol*s)'), n=4.34, Ea=(14.2256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_pri;Cb_rad """, @@ -23480,7 +23480,7 @@ kinetics = Arrhenius(A=(0.1052,'cm^3/(mol*s)'), n=4.34, Ea=(92.8848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_pri;Cd_Cdd_rad/H """, @@ -23493,7 +23493,7 @@ kinetics = Arrhenius(A=(0.01372,'cm^3/(mol*s)'), n=4.34, Ea=(94.2655,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_pri;C_rad/H2/S """, @@ -23506,7 +23506,7 @@ kinetics = Arrhenius(A=(0.0468,'cm^3/(mol*s)'), n=4.34, Ea=(82.383,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_pri;C_rad/H/CsS """, @@ -23519,7 +23519,7 @@ kinetics = Arrhenius(A=(0.03316,'cm^3/(mol*s)'), n=4.34, Ea=(72.2995,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_pri;C_rad/Cs2S """, @@ -23532,7 +23532,7 @@ kinetics = Arrhenius(A=(0.112,'cm^3/(mol*s)'), n=4.34, Ea=(112.968,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_pri;C_rad/H2/CS """, @@ -23545,7 +23545,7 @@ kinetics = Arrhenius(A=(0.2128,'cm^3/(mol*s)'), n=4.34, Ea=(125.102,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_pri;C_rad/H/CSCs """, @@ -23558,7 +23558,7 @@ kinetics = Arrhenius(A=(0.1196,'cm^3/(mol*s)'), n=4.34, Ea=(135.143,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_pri;C_rad/CSCs2 """, @@ -23571,7 +23571,7 @@ kinetics = Arrhenius(A=(0.088,'cm^3/(mol*s)'), n=4.34, Ea=(34.3088,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_pri;Cd_rad/NonDeS """, @@ -23584,7 +23584,7 @@ kinetics = Arrhenius(A=(0.148,'cm^3/(mol*s)'), n=4.34, Ea=(89.956,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_pri;Cd_rad/CS """, @@ -23597,7 +23597,7 @@ kinetics = Arrhenius(A=(0.2216,'cm^3/(mol*s)'), n=4.34, Ea=(128.742,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_pri;C_rad/H/CdS """, @@ -23610,7 +23610,7 @@ kinetics = Arrhenius(A=(0.03476,'cm^3/(mol*s)'), n=4.34, Ea=(124.265,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_pri;C_rad/CdCsS """, @@ -23623,7 +23623,7 @@ kinetics = Arrhenius(A=(1.744,'cm^3/(mol*s)'), n=4.34, Ea=(176.732,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_pri;C_rad/H/CSS """, @@ -23636,7 +23636,7 @@ kinetics = Arrhenius(A=(0.564,'cm^3/(mol*s)'), n=4.34, Ea=(175.477,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_pri;C_rad/CSCsS """, @@ -23649,7 +23649,7 @@ kinetics = Arrhenius(A=(0.1124,'cm^3/(mol*s)'), n=4.34, Ea=(112.257,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_pri;C_rad/H/CtS """, @@ -23662,7 +23662,7 @@ kinetics = Arrhenius(A=(0.054,'cm^3/(mol*s)'), n=4.34, Ea=(108.784,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_pri;C_rad/CtCsS """, @@ -23675,7 +23675,7 @@ kinetics = Arrhenius(A=(0.0532,'cm^3/(mol*s)'), n=4.34, Ea=(116.232,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_pri;C_rad/H/CbS """, @@ -23688,7 +23688,7 @@ kinetics = Arrhenius(A=(0.0234,'cm^3/(mol*s)'), n=4.34, Ea=(105.353,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_pri;C_rad/CbCsS """, @@ -23701,7 +23701,7 @@ kinetics = Arrhenius(A=(0.1276,'cm^3/(mol*s)'), n=4.34, Ea=(73.6384,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_pri;CS_pri_rad """, @@ -23714,7 +23714,7 @@ kinetics = Arrhenius(A=(0.0992,'cm^3/(mol*s)'), n=4.34, Ea=(72.8016,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_pri;CS_rad/Cs """, @@ -23727,7 +23727,7 @@ kinetics = Arrhenius(A=(0.004,'cm^3/(mol*s)'), n=4.34, Ea=(46.4424,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_pri;Cd_rad/Ct """, @@ -23740,7 +23740,7 @@ kinetics = Arrhenius(A=(0.152,'cm^3/(mol*s)'), n=4.34, Ea=(83.68,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_pri;CS_rad/S """, @@ -23753,7 +23753,7 @@ kinetics = Arrhenius(A=(0.0532,'cm^3/(mol*s)'), n=4.34, Ea=(84.9352,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_pri;CS_rad/Cd """, @@ -23766,7 +23766,7 @@ kinetics = Arrhenius(A=(0.1492,'cm^3/(mol*s)'), n=4.34, Ea=(99.9976,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_pri;CS_rad/Ct """, @@ -23779,7 +23779,7 @@ kinetics = Arrhenius(A=(0.0406,'cm^3/(mol*s)'), n=4.34, Ea=(124.474,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/H2/Cd """, @@ -23792,7 +23792,7 @@ kinetics = Arrhenius(A=(0.0126,'cm^3/(mol*s)'), n=4.34, Ea=(112.591,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/H/CdCs """, @@ -23805,7 +23805,7 @@ kinetics = Arrhenius(A=(0.00195,'cm^3/(mol*s)'), n=4.34, Ea=(108.073,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/CdCs2 """, @@ -23818,7 +23818,7 @@ kinetics = Arrhenius(A=(0.0503,'cm^3/(mol*s)'), n=4.34, Ea=(150.791,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/H/CdCd """, @@ -23831,7 +23831,7 @@ kinetics = Arrhenius(A=(0.00225,'cm^3/(mol*s)'), n=4.34, Ea=(123.01,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/CdCdCs """, @@ -23844,7 +23844,7 @@ kinetics = Arrhenius(A=(0.0104,'cm^3/(mol*s)'), n=4.34, Ea=(119.453,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/H2/Ct """, @@ -23857,7 +23857,7 @@ kinetics = Arrhenius(A=(0.0034,'cm^3/(mol*s)'), n=4.34, Ea=(106.608,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/H/CtCs """, @@ -23870,7 +23870,7 @@ kinetics = Arrhenius(A=(0.00128,'cm^3/(mol*s)'), n=4.34, Ea=(104.474,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/CtCs2 """, @@ -23883,7 +23883,7 @@ kinetics = Arrhenius(A=(0.0153,'cm^3/(mol*s)'), n=4.34, Ea=(97.4872,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/H/CtCt """, @@ -23896,7 +23896,7 @@ kinetics = Arrhenius(A=(0.000613,'cm^3/(mol*s)'), n=4.34, Ea=(101.253,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/CtCtCs """, @@ -23909,7 +23909,7 @@ kinetics = Arrhenius(A=(0.0189,'cm^3/(mol*s)'), n=4.34, Ea=(113.646,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/H2/Cb """, @@ -23922,7 +23922,7 @@ kinetics = Arrhenius(A=(0.00792,'cm^3/(mol*s)'), n=4.34, Ea=(102.7,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/H/CbCs """, @@ -23935,7 +23935,7 @@ kinetics = Arrhenius(A=(0.000387,'cm^3/(mol*s)'), n=4.34, Ea=(104.307,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/CbCs2 """, @@ -23948,7 +23948,7 @@ kinetics = Arrhenius(A=(0.00455,'cm^3/(mol*s)'), n=4.34, Ea=(48.116,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeC;Cd_rad/Cd """, @@ -23961,7 +23961,7 @@ kinetics = Arrhenius(A=(0.0126,'cm^3/(mol*s)'), n=4.34, Ea=(4.6024,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeC;Cb_rad """, @@ -23974,7 +23974,7 @@ kinetics = Arrhenius(A=(0.00107,'cm^3/(mol*s)'), n=4.34, Ea=(36.8192,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeC;Cd_rad/Ct """, @@ -23987,7 +23987,7 @@ kinetics = Arrhenius(A=(0.00353,'cm^3/(mol*s)'), n=4.34, Ea=(94.8094,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/H2/S """, @@ -24000,7 +24000,7 @@ kinetics = Arrhenius(A=(0.00985,'cm^3/(mol*s)'), n=4.34, Ea=(82.9269,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/H/CsS """, @@ -24013,7 +24013,7 @@ kinetics = Arrhenius(A=(0.00569,'cm^3/(mol*s)'), n=4.34, Ea=(72.8434,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/Cs2S """, @@ -24026,7 +24026,7 @@ kinetics = Arrhenius(A=(0.0205,'cm^3/(mol*s)'), n=4.34, Ea=(96.6504,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/H2/CS """, @@ -24039,7 +24039,7 @@ kinetics = Arrhenius(A=(0.0317,'cm^3/(mol*s)'), n=4.34, Ea=(107.947,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/H/CSCs """, @@ -24052,7 +24052,7 @@ kinetics = Arrhenius(A=(0.0146,'cm^3/(mol*s)'), n=4.34, Ea=(117.57,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/CSCs2 """, @@ -24065,7 +24065,7 @@ kinetics = Arrhenius(A=(0.0161,'cm^3/(mol*s)'), n=4.34, Ea=(17.9912,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeC;Cd_rad/NonDeS """, @@ -24078,7 +24078,7 @@ kinetics = Arrhenius(A=(0.0394,'cm^3/(mol*s)'), n=4.34, Ea=(80.3328,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeC;Cd_rad/CS """, @@ -24091,7 +24091,7 @@ kinetics = Arrhenius(A=(0.0468,'cm^3/(mol*s)'), n=4.34, Ea=(129.286,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/H/CdS """, @@ -24104,7 +24104,7 @@ kinetics = Arrhenius(A=(0.00599,'cm^3/(mol*s)'), n=4.34, Ea=(124.809,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/CdCsS """, @@ -24117,7 +24117,7 @@ kinetics = Arrhenius(A=(0.307,'cm^3/(mol*s)'), n=4.34, Ea=(177.276,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/H/CSS """, @@ -24130,7 +24130,7 @@ kinetics = Arrhenius(A=(0.0811,'cm^3/(mol*s)'), n=4.34, Ea=(176.021,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/CSCsS """, @@ -24143,7 +24143,7 @@ kinetics = Arrhenius(A=(0.0238,'cm^3/(mol*s)'), n=4.34, Ea=(112.801,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/H/CtS """, @@ -24156,7 +24156,7 @@ kinetics = Arrhenius(A=(0.00931,'cm^3/(mol*s)'), n=4.34, Ea=(108.198,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/CtCsS """, @@ -24169,7 +24169,7 @@ kinetics = Arrhenius(A=(0.0112,'cm^3/(mol*s)'), n=4.34, Ea=(116.775,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/H/CbS """, @@ -24182,7 +24182,7 @@ kinetics = Arrhenius(A=(0.00403,'cm^3/(mol*s)'), n=4.34, Ea=(105.897,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/CbCsS """, @@ -24195,7 +24195,7 @@ kinetics = Arrhenius(A=(0.034,'cm^3/(mol*s)'), n=4.34, Ea=(64.4336,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeC;CS_pri_rad """, @@ -24208,7 +24208,7 @@ kinetics = Arrhenius(A=(0.0216,'cm^3/(mol*s)'), n=4.34, Ea=(62.3416,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeC;CS_rad/Cs """, @@ -24221,7 +24221,7 @@ kinetics = Arrhenius(A=(0.023,'cm^3/(mol*s)'), n=4.34, Ea=(93.4287,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeC;Cd_Cdd_rad/H """, @@ -24234,7 +24234,7 @@ kinetics = Arrhenius(A=(0.0391,'cm^3/(mol*s)'), n=4.34, Ea=(71.128,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeC;CS_rad/S """, @@ -24247,7 +24247,7 @@ kinetics = Arrhenius(A=(0.0142,'cm^3/(mol*s)'), n=4.34, Ea=(75.312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeC;CS_rad/Cd """, @@ -24260,7 +24260,7 @@ kinetics = Arrhenius(A=(0.0398,'cm^3/(mol*s)'), n=4.34, Ea=(90.3744,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeC;CS_rad/Ct """, @@ -24273,7 +24273,7 @@ kinetics = Arrhenius(A=(0.73,'cm^3/(mol*s)'), n=4.34, Ea=(25.5224,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Cd;H_rad """, @@ -24286,7 +24286,7 @@ kinetics = Arrhenius(A=(0.01728,'cm^3/(mol*s)'), n=4.34, Ea=(41.1287,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Cd;C_methyl """, @@ -24299,7 +24299,7 @@ kinetics = Arrhenius(A=(0.00296,'cm^3/(mol*s)'), n=4.34, Ea=(40.5848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Cd;C_rad/H2/Cs """, @@ -24312,7 +24312,7 @@ kinetics = Arrhenius(A=(0.00418,'cm^3/(mol*s)'), n=4.34, Ea=(43.932,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Cd;C_rad/H/NonDeC """, @@ -24325,7 +24325,7 @@ kinetics = Arrhenius(A=(0.00514,'cm^3/(mol*s)'), n=4.34, Ea=(43.932,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Cd;C_rad/Cs3 """, @@ -24338,7 +24338,7 @@ kinetics = Arrhenius(A=(0.0936,'cm^3/(mol*s)'), n=4.34, Ea=(87.864,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Cd;C_rad/H2/Cd """, @@ -24351,7 +24351,7 @@ kinetics = Arrhenius(A=(0.0354,'cm^3/(mol*s)'), n=4.34, Ea=(95.3952,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Cd;C_rad/H/CdCs """, @@ -24364,7 +24364,7 @@ kinetics = Arrhenius(A=(0.00672,'cm^3/(mol*s)'), n=4.34, Ea=(97.4872,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Cd;C_rad/CdCs2 """, @@ -24377,7 +24377,7 @@ kinetics = Arrhenius(A=(0.1412,'cm^3/(mol*s)'), n=4.34, Ea=(130.122,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Cd;C_rad/H/CdCd """, @@ -24390,7 +24390,7 @@ kinetics = Arrhenius(A=(0.00772,'cm^3/(mol*s)'), n=4.34, Ea=(131.796,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Cd;C_rad/CdCdCs """, @@ -24403,7 +24403,7 @@ kinetics = Arrhenius(A=(0.0238,'cm^3/(mol*s)'), n=4.34, Ea=(73.3874,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Cd;C_rad/H2/Ct """, @@ -24416,7 +24416,7 @@ kinetics = Arrhenius(A=(0.0096,'cm^3/(mol*s)'), n=4.34, Ea=(78.6592,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Cd;C_rad/H/CtCs """, @@ -24429,7 +24429,7 @@ kinetics = Arrhenius(A=(0.0044,'cm^3/(mol*s)'), n=4.34, Ea=(82.4248,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Cd;C_rad/CtCs2 """, @@ -24442,7 +24442,7 @@ kinetics = Arrhenius(A=(0.0428,'cm^3/(mol*s)'), n=4.34, Ea=(105.855,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Cd;C_rad/H/CtCt """, @@ -24455,7 +24455,7 @@ kinetics = Arrhenius(A=(0.0021,'cm^3/(mol*s)'), n=4.34, Ea=(110.458,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Cd;C_rad/CtCtCs """, @@ -24468,7 +24468,7 @@ kinetics = Arrhenius(A=(0.0434,'cm^3/(mol*s)'), n=4.34, Ea=(79.0776,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Cd;C_rad/H2/Cb """, @@ -24481,7 +24481,7 @@ kinetics = Arrhenius(A=(0.0224,'cm^3/(mol*s)'), n=4.34, Ea=(82.8432,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Cd;C_rad/H/CbCs """, @@ -24494,7 +24494,7 @@ kinetics = Arrhenius(A=(0.001336,'cm^3/(mol*s)'), n=4.34, Ea=(81.1696,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Cd;C_rad/CbCs2 """, @@ -24507,7 +24507,7 @@ kinetics = Arrhenius(A=(0.01864,'cm^3/(mol*s)'), n=4.34, Ea=(15.4808,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Cd;Cd_pri_rad """, @@ -24520,7 +24520,7 @@ kinetics = Arrhenius(A=(0.01284,'cm^3/(mol*s)'), n=4.34, Ea=(18.828,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Cd;Cd_rad/NonDeC """, @@ -24533,7 +24533,7 @@ kinetics = Arrhenius(A=(0.0238,'cm^3/(mol*s)'), n=4.34, Ea=(4.184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Cd;Cb_rad """, @@ -24546,7 +24546,7 @@ kinetics = Arrhenius(A=(0.00202,'cm^3/(mol*s)'), n=4.34, Ea=(35.9824,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Cd;Cd_rad/Ct """, @@ -24559,7 +24559,7 @@ kinetics = Arrhenius(A=(0.00692,'cm^3/(mol*s)'), n=4.34, Ea=(56.484,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Cd;C_rad/H2/S """, @@ -24572,7 +24572,7 @@ kinetics = Arrhenius(A=(0.0236,'cm^3/(mol*s)'), n=4.34, Ea=(56.484,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Cd;C_rad/H/CsS """, @@ -24585,7 +24585,7 @@ kinetics = Arrhenius(A=(0.01672,'cm^3/(mol*s)'), n=4.34, Ea=(55.6472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Cd;C_rad/Cs2S """, @@ -24598,7 +24598,7 @@ kinetics = Arrhenius(A=(0.0566,'cm^3/(mol*s)'), n=4.34, Ea=(102.508,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Cd;C_rad/H2/CS """, @@ -24611,7 +24611,7 @@ kinetics = Arrhenius(A=(0.1072,'cm^3/(mol*s)'), n=4.34, Ea=(115.06,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Cd;C_rad/H/CSCs """, @@ -24624,7 +24624,7 @@ kinetics = Arrhenius(A=(0.0602,'cm^3/(mol*s)'), n=4.34, Ea=(125.102,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Cd;C_rad/CSCs2 """, @@ -24637,7 +24637,7 @@ kinetics = Arrhenius(A=(0.0444,'cm^3/(mol*s)'), n=4.34, Ea=(24.2672,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Cd;Cd_rad/NonDeS """, @@ -24650,7 +24650,7 @@ kinetics = Arrhenius(A=(0.0744,'cm^3/(mol*s)'), n=4.34, Ea=(79.496,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Cd;Cd_rad/CS """, @@ -24663,7 +24663,7 @@ kinetics = Arrhenius(A=(0.1118,'cm^3/(mol*s)'), n=4.34, Ea=(103.345,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Cd;C_rad/H/CdS """, @@ -24676,7 +24676,7 @@ kinetics = Arrhenius(A=(0.01752,'cm^3/(mol*s)'), n=4.34, Ea=(102.926,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Cd;C_rad/CdCsS """, @@ -24689,7 +24689,7 @@ kinetics = Arrhenius(A=(0.88,'cm^3/(mol*s)'), n=4.34, Ea=(143.093,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Cd;C_rad/H/CSS """, @@ -24702,7 +24702,7 @@ kinetics = Arrhenius(A=(0.284,'cm^3/(mol*s)'), n=4.34, Ea=(148.532,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Cd;C_rad/CSCsS """, @@ -24715,7 +24715,7 @@ kinetics = Arrhenius(A=(0.0568,'cm^3/(mol*s)'), n=4.34, Ea=(94.9768,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Cd;C_rad/H/CtS """, @@ -24728,7 +24728,7 @@ kinetics = Arrhenius(A=(0.0272,'cm^3/(mol*s)'), n=4.34, Ea=(98.324,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Cd;C_rad/CtCsS """, @@ -24741,7 +24741,7 @@ kinetics = Arrhenius(A=(0.0268,'cm^3/(mol*s)'), n=4.34, Ea=(93.7216,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Cd;C_rad/H/CbS """, @@ -24754,7 +24754,7 @@ kinetics = Arrhenius(A=(0.01178,'cm^3/(mol*s)'), n=4.34, Ea=(89.956,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Cd;C_rad/CbCsS """, @@ -24767,7 +24767,7 @@ kinetics = Arrhenius(A=(0.0642,'cm^3/(mol*s)'), n=4.34, Ea=(63.5968,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Cd;CS_pri_rad """, @@ -24780,7 +24780,7 @@ kinetics = Arrhenius(A=(0.05,'cm^3/(mol*s)'), n=4.34, Ea=(62.3416,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Cd;CS_rad/Cs """, @@ -24793,7 +24793,7 @@ kinetics = Arrhenius(A=(0.0766,'cm^3/(mol*s)'), n=4.34, Ea=(73.22,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Cd;CS_rad/S """, @@ -24806,7 +24806,7 @@ kinetics = Arrhenius(A=(0.053,'cm^3/(mol*s)'), n=4.34, Ea=(76.9856,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Cd;Cd_Cdd_rad/H """, @@ -24819,7 +24819,7 @@ kinetics = Arrhenius(A=(0.027,'cm^3/(mol*s)'), n=4.34, Ea=(74.4752,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Cd;CS_rad/Cd """, @@ -24832,7 +24832,7 @@ kinetics = Arrhenius(A=(0.0752,'cm^3/(mol*s)'), n=4.34, Ea=(89.5376,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Cd;CS_rad/Ct """, @@ -24845,7 +24845,7 @@ kinetics = Arrhenius(A=(0.063,'cm^3/(mol*s)'), n=4.34, Ea=(102.006,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cb_H;C_methyl """, @@ -24858,7 +24858,7 @@ kinetics = Arrhenius(A=(0.01524,'cm^3/(mol*s)'), n=4.34, Ea=(74.3497,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cb_H;C_rad/H/NonDeC """, @@ -24871,7 +24871,7 @@ kinetics = Arrhenius(A=(0.01866,'cm^3/(mol*s)'), n=4.34, Ea=(69.831,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cb_H;C_rad/Cs3 """, @@ -24884,7 +24884,7 @@ kinetics = Arrhenius(A=(0.3408,'cm^3/(mol*s)'), n=4.34, Ea=(139.285,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cb_H;C_rad/H2/Cd """, @@ -24897,7 +24897,7 @@ kinetics = Arrhenius(A=(0.129,'cm^3/(mol*s)'), n=4.34, Ea=(127.403,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cb_H;C_rad/H/CdCs """, @@ -24910,7 +24910,7 @@ kinetics = Arrhenius(A=(0.02442,'cm^3/(mol*s)'), n=4.34, Ea=(122.884,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cb_H;C_rad/CdCs2 """, @@ -24923,7 +24923,7 @@ kinetics = Arrhenius(A=(0.5142,'cm^3/(mol*s)'), n=4.34, Ea=(165.603,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cb_H;C_rad/H/CdCd """, @@ -24936,7 +24936,7 @@ kinetics = Arrhenius(A=(0.02808,'cm^3/(mol*s)'), n=4.34, Ea=(150.206,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cb_H;C_rad/CdCdCs """, @@ -24949,7 +24949,7 @@ kinetics = Arrhenius(A=(0.087,'cm^3/(mol*s)'), n=4.34, Ea=(134.265,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cb_H;C_rad/H2/Ct """, @@ -24962,7 +24962,7 @@ kinetics = Arrhenius(A=(0.03492,'cm^3/(mol*s)'), n=4.34, Ea=(121.42,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cb_H;C_rad/H/CtCs """, @@ -24975,7 +24975,7 @@ kinetics = Arrhenius(A=(0.01602,'cm^3/(mol*s)'), n=4.34, Ea=(119.286,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cb_H;C_rad/CtCs2 """, @@ -24988,7 +24988,7 @@ kinetics = Arrhenius(A=(0.156,'cm^3/(mol*s)'), n=4.34, Ea=(124.265,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cb_H;C_rad/H/CtCt """, @@ -25001,7 +25001,7 @@ kinetics = Arrhenius(A=(0.00768,'cm^3/(mol*s)'), n=4.34, Ea=(128.867,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cb_H;C_rad/CtCtCs """, @@ -25014,7 +25014,7 @@ kinetics = Arrhenius(A=(0.1578,'cm^3/(mol*s)'), n=4.34, Ea=(128.457,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cb_H;C_rad/H2/Cb """, @@ -25027,7 +25027,7 @@ kinetics = Arrhenius(A=(0.081,'cm^3/(mol*s)'), n=4.34, Ea=(117.512,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cb_H;C_rad/H/CbCs """, @@ -25040,7 +25040,7 @@ kinetics = Arrhenius(A=(0.004866,'cm^3/(mol*s)'), n=4.34, Ea=(119.118,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cb_H;C_rad/CbCs2 """, @@ -25053,7 +25053,7 @@ kinetics = Arrhenius(A=(0.0678,'cm^3/(mol*s)'), n=4.34, Ea=(33.472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cb_H;Cd_pri_rad """, @@ -25066,7 +25066,7 @@ kinetics = Arrhenius(A=(0.0468,'cm^3/(mol*s)'), n=4.34, Ea=(37.2376,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cb_H;Cd_rad/NonDeC """, @@ -25079,7 +25079,7 @@ kinetics = Arrhenius(A=(0.03132,'cm^3/(mol*s)'), n=4.34, Ea=(65.6888,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cb_H;Cd_rad/Cd """, @@ -25092,7 +25092,7 @@ kinetics = Arrhenius(A=(0.1926,'cm^3/(mol*s)'), n=4.34, Ea=(108.24,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cb_H;Cd_Cdd_rad/H """, @@ -25105,7 +25105,7 @@ kinetics = Arrhenius(A=(0.02514,'cm^3/(mol*s)'), n=4.34, Ea=(109.621,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cb_H;C_rad/H2/S """, @@ -25118,7 +25118,7 @@ kinetics = Arrhenius(A=(0.0858,'cm^3/(mol*s)'), n=4.34, Ea=(97.7382,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cb_H;C_rad/H/CsS """, @@ -25131,7 +25131,7 @@ kinetics = Arrhenius(A=(0.0606,'cm^3/(mol*s)'), n=4.34, Ea=(87.6548,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cb_H;C_rad/Cs2S """, @@ -25144,7 +25144,7 @@ kinetics = Arrhenius(A=(0.2058,'cm^3/(mol*s)'), n=4.34, Ea=(120.918,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cb_H;C_rad/H2/CS """, @@ -25157,7 +25157,7 @@ kinetics = Arrhenius(A=(0.3906,'cm^3/(mol*s)'), n=4.34, Ea=(133.051,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cb_H;C_rad/H/CSCs """, @@ -25170,7 +25170,7 @@ kinetics = Arrhenius(A=(0.2196,'cm^3/(mol*s)'), n=4.34, Ea=(143.093,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cb_H;C_rad/CSCs2 """, @@ -25183,7 +25183,7 @@ kinetics = Arrhenius(A=(0.162,'cm^3/(mol*s)'), n=4.34, Ea=(42.2584,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cb_H;Cd_rad/NonDeS """, @@ -25196,7 +25196,7 @@ kinetics = Arrhenius(A=(0.2712,'cm^3/(mol*s)'), n=4.34, Ea=(97.9056,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cb_H;Cd_rad/CS """, @@ -25209,7 +25209,7 @@ kinetics = Arrhenius(A=(0.4068,'cm^3/(mol*s)'), n=4.34, Ea=(144.097,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cb_H;C_rad/H/CdS """, @@ -25222,7 +25222,7 @@ kinetics = Arrhenius(A=(0.0636,'cm^3/(mol*s)'), n=4.34, Ea=(139.62,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cb_H;C_rad/CdCsS """, @@ -25235,7 +25235,7 @@ kinetics = Arrhenius(A=(3.204,'cm^3/(mol*s)'), n=4.34, Ea=(192.087,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cb_H;C_rad/H/CSS """, @@ -25248,7 +25248,7 @@ kinetics = Arrhenius(A=(1.038,'cm^3/(mol*s)'), n=4.34, Ea=(190.832,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cb_H;C_rad/CSCsS """, @@ -25261,7 +25261,7 @@ kinetics = Arrhenius(A=(0.2064,'cm^3/(mol*s)'), n=4.34, Ea=(127.612,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cb_H;C_rad/H/CtS """, @@ -25274,7 +25274,7 @@ kinetics = Arrhenius(A=(0.099,'cm^3/(mol*s)'), n=4.34, Ea=(123.01,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cb_H;C_rad/CtCsS """, @@ -25287,7 +25287,7 @@ kinetics = Arrhenius(A=(0.0978,'cm^3/(mol*s)'), n=4.34, Ea=(131.587,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cb_H;C_rad/H/CbS """, @@ -25300,7 +25300,7 @@ kinetics = Arrhenius(A=(0.0429,'cm^3/(mol*s)'), n=4.34, Ea=(120.708,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cb_H;C_rad/CbCsS """, @@ -25313,7 +25313,7 @@ kinetics = Arrhenius(A=(0.234,'cm^3/(mol*s)'), n=4.34, Ea=(82.0064,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cb_H;CS_pri_rad """, @@ -25326,7 +25326,7 @@ kinetics = Arrhenius(A=(0.1818,'cm^3/(mol*s)'), n=4.34, Ea=(80.7512,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cb_H;CS_rad/Cs """, @@ -25339,7 +25339,7 @@ kinetics = Arrhenius(A=(0.2784,'cm^3/(mol*s)'), n=4.34, Ea=(91.6296,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cb_H;CS_rad/S """, @@ -25352,7 +25352,7 @@ kinetics = Arrhenius(A=(0.0978,'cm^3/(mol*s)'), n=4.34, Ea=(92.8848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cb_H;CS_rad/Cd """, @@ -25365,7 +25365,7 @@ kinetics = Arrhenius(A=(0.2742,'cm^3/(mol*s)'), n=4.34, Ea=(107.947,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cb_H;CS_rad/Ct """, @@ -25378,7 +25378,7 @@ kinetics = Arrhenius(A=(0.00738,'cm^3/(mol*s)'), n=4.34, Ea=(54.392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cb_H;Cd_rad/Ct """, @@ -25391,7 +25391,7 @@ kinetics = Arrhenius(A=(6.52,'cm^3/(mol*s)'), n=4.34, Ea=(14.644,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_Cdd/H2;H_rad """, @@ -25404,7 +25404,7 @@ kinetics = Arrhenius(A=(0.00698,'cm^3/(mol*s)'), n=4.34, Ea=(79.6215,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Ct;C_methyl """, @@ -25417,7 +25417,7 @@ kinetics = Arrhenius(A=(0.0012,'cm^3/(mol*s)'), n=4.34, Ea=(62.9274,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Ct;C_rad/H2/Cs """, @@ -25430,7 +25430,7 @@ kinetics = Arrhenius(A=(0.00169,'cm^3/(mol*s)'), n=4.34, Ea=(51.9653,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Ct;C_rad/H/NonDeC """, @@ -25443,7 +25443,7 @@ kinetics = Arrhenius(A=(0.00207,'cm^3/(mol*s)'), n=4.34, Ea=(47.4466,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Ct;C_rad/Cs3 """, @@ -25456,7 +25456,7 @@ kinetics = Arrhenius(A=(0.0378,'cm^3/(mol*s)'), n=4.34, Ea=(116.901,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Ct;C_rad/H2/Cd """, @@ -25469,7 +25469,7 @@ kinetics = Arrhenius(A=(0.0143,'cm^3/(mol*s)'), n=4.34, Ea=(105.018,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Ct;C_rad/H/CdCs """, @@ -25482,7 +25482,7 @@ kinetics = Arrhenius(A=(0.00271,'cm^3/(mol*s)'), n=4.34, Ea=(100.5,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Ct;C_rad/CdCs2 """, @@ -25495,7 +25495,7 @@ kinetics = Arrhenius(A=(0.057,'cm^3/(mol*s)'), n=4.34, Ea=(143.218,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Ct;C_rad/H/CdCd """, @@ -25508,7 +25508,7 @@ kinetics = Arrhenius(A=(0.00312,'cm^3/(mol*s)'), n=4.34, Ea=(122.173,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Ct;C_rad/CdCdCs """, @@ -25521,7 +25521,7 @@ kinetics = Arrhenius(A=(0.00965,'cm^3/(mol*s)'), n=4.34, Ea=(111.88,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Ct;C_rad/H2/Ct """, @@ -25534,7 +25534,7 @@ kinetics = Arrhenius(A=(0.00388,'cm^3/(mol*s)'), n=4.34, Ea=(99.0353,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Ct;C_rad/H/CtCs """, @@ -25547,7 +25547,7 @@ kinetics = Arrhenius(A=(0.00178,'cm^3/(mol*s)'), n=4.34, Ea=(96.9014,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Ct;C_rad/CtCs2 """, @@ -25560,7 +25560,7 @@ kinetics = Arrhenius(A=(0.0173,'cm^3/(mol*s)'), n=4.34, Ea=(96.232,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Ct;C_rad/H/CtCt """, @@ -25573,7 +25573,7 @@ kinetics = Arrhenius(A=(0.000851,'cm^3/(mol*s)'), n=4.34, Ea=(100.834,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Ct;C_rad/CtCtCs """, @@ -25586,7 +25586,7 @@ kinetics = Arrhenius(A=(0.0175,'cm^3/(mol*s)'), n=4.34, Ea=(106.073,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Ct;C_rad/H2/Cb """, @@ -25599,7 +25599,7 @@ kinetics = Arrhenius(A=(0.00901,'cm^3/(mol*s)'), n=4.34, Ea=(95.1274,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Ct;C_rad/H/CbCs """, @@ -25612,7 +25612,7 @@ kinetics = Arrhenius(A=(0.00054,'cm^3/(mol*s)'), n=4.34, Ea=(96.7341,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Ct;C_rad/CbCs2 """, @@ -25625,7 +25625,7 @@ kinetics = Arrhenius(A=(0.00753,'cm^3/(mol*s)'), n=4.34, Ea=(5.8576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Ct;Cd_pri_rad """, @@ -25638,7 +25638,7 @@ kinetics = Arrhenius(A=(0.00519,'cm^3/(mol*s)'), n=4.34, Ea=(9.2048,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Ct;Cd_rad/NonDeC """, @@ -25651,7 +25651,7 @@ kinetics = Arrhenius(A=(0.00347,'cm^3/(mol*s)'), n=4.34, Ea=(38.4928,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Ct;Cd_rad/Cd """, @@ -25664,7 +25664,7 @@ kinetics = Arrhenius(A=(0.00958,'cm^3/(mol*s)'), n=4.34, Ea=(-5.8576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Ct;Cb_rad """, @@ -25677,7 +25677,7 @@ kinetics = Arrhenius(A=(0.0214,'cm^3/(mol*s)'), n=4.34, Ea=(85.8557,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Ct;Cd_Cdd_rad/H """, @@ -25690,7 +25690,7 @@ kinetics = Arrhenius(A=(0.1548,'cm^3/(mol*s)'), n=4.34, Ea=(23.4304,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_Cdd/H2;C_methyl """, @@ -25703,7 +25703,7 @@ kinetics = Arrhenius(A=(0.00279,'cm^3/(mol*s)'), n=4.34, Ea=(87.2364,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Ct;C_rad/H2/S """, @@ -25716,7 +25716,7 @@ kinetics = Arrhenius(A=(0.0218,'cm^3/(mol*s)'), n=4.34, Ea=(24.6856,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/H2/Cs """, @@ -25729,7 +25729,7 @@ kinetics = Arrhenius(A=(0.00955,'cm^3/(mol*s)'), n=4.34, Ea=(75.3538,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Ct;C_rad/H/CsS """, @@ -25742,7 +25742,7 @@ kinetics = Arrhenius(A=(0.02524,'cm^3/(mol*s)'), n=4.34, Ea=(23.8488,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/H/NonDeC """, @@ -25755,7 +25755,7 @@ kinetics = Arrhenius(A=(0.00675,'cm^3/(mol*s)'), n=4.34, Ea=(65.2704,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Ct;C_rad/Cs2S """, @@ -25768,7 +25768,7 @@ kinetics = Arrhenius(A=(0.0254,'cm^3/(mol*s)'), n=4.34, Ea=(19.2464,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/Cs3 """, @@ -25781,7 +25781,7 @@ kinetics = Arrhenius(A=(0.0228,'cm^3/(mol*s)'), n=4.34, Ea=(92.8848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Ct;C_rad/H2/CS """, @@ -25794,7 +25794,7 @@ kinetics = Arrhenius(A=(0.2176,'cm^3/(mol*s)'), n=4.34, Ea=(60.668,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/H2/Cd """, @@ -25807,7 +25807,7 @@ kinetics = Arrhenius(A=(0.0433,'cm^3/(mol*s)'), n=4.34, Ea=(105.018,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Ct;C_rad/H/CSCs """, @@ -25820,7 +25820,7 @@ kinetics = Arrhenius(A=(0.0676,'cm^3/(mol*s)'), n=4.34, Ea=(63.5968,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/H/CdCs """, @@ -25833,7 +25833,7 @@ kinetics = Arrhenius(A=(0.0243,'cm^3/(mol*s)'), n=4.34, Ea=(115.478,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Ct;C_rad/CSCs2 """, @@ -25846,7 +25846,7 @@ kinetics = Arrhenius(A=(0.01052,'cm^3/(mol*s)'), n=4.34, Ea=(60.668,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/CdCs2 """, @@ -25859,7 +25859,7 @@ kinetics = Arrhenius(A=(0.0179,'cm^3/(mol*s)'), n=4.34, Ea=(14.2256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Ct;Cd_rad/NonDeS """, @@ -25872,7 +25872,7 @@ kinetics = Arrhenius(A=(0.0852,'cm^3/(mol*s)'), n=4.34, Ea=(86.1904,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/H/CdCd """, @@ -25885,7 +25885,7 @@ kinetics = Arrhenius(A=(0.0301,'cm^3/(mol*s)'), n=4.34, Ea=(69.8728,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Ct;Cd_rad/CS """, @@ -25898,7 +25898,7 @@ kinetics = Arrhenius(A=(0.003812,'cm^3/(mol*s)'), n=4.34, Ea=(83.68,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/CdCdCs """, @@ -25911,7 +25911,7 @@ kinetics = Arrhenius(A=(0.0452,'cm^3/(mol*s)'), n=4.34, Ea=(121.713,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Ct;C_rad/H/CdS """, @@ -25924,7 +25924,7 @@ kinetics = Arrhenius(A=(0.0556,'cm^3/(mol*s)'), n=4.34, Ea=(44.7688,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/H2/Ct """, @@ -25937,7 +25937,7 @@ kinetics = Arrhenius(A=(0.00708,'cm^3/(mol*s)'), n=4.34, Ea=(117.236,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Ct;C_rad/CdCsS """, @@ -25950,7 +25950,7 @@ kinetics = Arrhenius(A=(0.01828,'cm^3/(mol*s)'), n=4.34, Ea=(46.8608,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/H/CtCs """, @@ -25963,7 +25963,7 @@ kinetics = Arrhenius(A=(0.355,'cm^3/(mol*s)'), n=4.34, Ea=(169.703,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Ct;C_rad/H/CSS """, @@ -25976,7 +25976,7 @@ kinetics = Arrhenius(A=(0.00688,'cm^3/(mol*s)'), n=4.34, Ea=(45.6056,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/CtCs2 """, @@ -25989,7 +25989,7 @@ kinetics = Arrhenius(A=(0.115,'cm^3/(mol*s)'), n=4.34, Ea=(168.448,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Ct;C_rad/CSCsS """, @@ -26002,7 +26002,7 @@ kinetics = Arrhenius(A=(0.02584,'cm^3/(mol*s)'), n=4.34, Ea=(62.3416,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/H/CtCt """, @@ -26015,7 +26015,7 @@ kinetics = Arrhenius(A=(0.0229,'cm^3/(mol*s)'), n=4.34, Ea=(105.228,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Ct;C_rad/H/CtS """, @@ -26028,7 +26028,7 @@ kinetics = Arrhenius(A=(0.00104,'cm^3/(mol*s)'), n=4.34, Ea=(61.9232,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/CtCtCs """, @@ -26041,7 +26041,7 @@ kinetics = Arrhenius(A=(0.011,'cm^3/(mol*s)'), n=4.34, Ea=(100.625,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Ct;C_rad/CtCsS """, @@ -26054,7 +26054,7 @@ kinetics = Arrhenius(A=(0.1008,'cm^3/(mol*s)'), n=4.34, Ea=(51.8816,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/H2/Cb """, @@ -26067,7 +26067,7 @@ kinetics = Arrhenius(A=(0.0108,'cm^3/(mol*s)'), n=4.34, Ea=(109.202,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Ct;C_rad/H/CbS """, @@ -26080,7 +26080,7 @@ kinetics = Arrhenius(A=(0.0424,'cm^3/(mol*s)'), n=4.34, Ea=(50.6264,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/H/CbCs """, @@ -26093,7 +26093,7 @@ kinetics = Arrhenius(A=(0.00476,'cm^3/(mol*s)'), n=4.34, Ea=(98.324,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Ct;C_rad/CbCsS """, @@ -26106,7 +26106,7 @@ kinetics = Arrhenius(A=(0.002088,'cm^3/(mol*s)'), n=4.34, Ea=(44.3504,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/CbCs2 """, @@ -26119,7 +26119,7 @@ kinetics = Arrhenius(A=(0.0259,'cm^3/(mol*s)'), n=4.34, Ea=(53.9736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Ct;CS_pri_rad """, @@ -26132,7 +26132,7 @@ kinetics = Arrhenius(A=(0.1668,'cm^3/(mol*s)'), n=4.34, Ea=(4.184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_Cdd/H2;Cd_pri_rad """, @@ -26145,7 +26145,7 @@ kinetics = Arrhenius(A=(0.0202,'cm^3/(mol*s)'), n=4.34, Ea=(52.7184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Ct;CS_rad/Cs """, @@ -26158,7 +26158,7 @@ kinetics = Arrhenius(A=(0.0944,'cm^3/(mol*s)'), n=4.34, Ea=(3.3472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_Cdd/H2;Cd_rad/NonDeC """, @@ -26171,7 +26171,7 @@ kinetics = Arrhenius(A=(0.0309,'cm^3/(mol*s)'), n=4.34, Ea=(63.5968,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Ct;CS_rad/S """, @@ -26184,7 +26184,7 @@ kinetics = Arrhenius(A=(0.0772,'cm^3/(mol*s)'), n=4.34, Ea=(36.4008,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_Cdd/H2;Cd_rad/Cd """, @@ -26197,7 +26197,7 @@ kinetics = Arrhenius(A=(0.0109,'cm^3/(mol*s)'), n=4.34, Ea=(64.852,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Ct;CS_rad/Cd """, @@ -26210,7 +26210,7 @@ kinetics = Arrhenius(A=(0.2124,'cm^3/(mol*s)'), n=4.34, Ea=(-7.1128,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_Cdd/H2;Cb_rad """, @@ -26223,7 +26223,7 @@ kinetics = Arrhenius(A=(0.0304,'cm^3/(mol*s)'), n=4.34, Ea=(79.9144,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Ct;CS_rad/Ct """, @@ -26236,7 +26236,7 @@ kinetics = Arrhenius(A=(0.1668,'cm^3/(mol*s)'), n=4.34, Ea=(14.644,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/S;H_rad """, @@ -26249,7 +26249,7 @@ kinetics = Arrhenius(A=(0.01808,'cm^3/(mol*s)'), n=4.34, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_Cdd/H2;Cd_rad/Ct """, @@ -26262,7 +26262,7 @@ kinetics = Arrhenius(A=(0.00396,'cm^3/(mol*s)'), n=4.34, Ea=(23.8488,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/S;C_methyl """, @@ -26275,7 +26275,7 @@ kinetics = Arrhenius(A=(0.0488,'cm^3/(mol*s)'), n=4.34, Ea=(33.8904,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/H2/S """, @@ -26288,7 +26288,7 @@ kinetics = Arrhenius(A=(0.000654,'cm^3/(mol*s)'), n=4.34, Ea=(26.7776,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/S;C_rad/H2/Cs """, @@ -26301,7 +26301,7 @@ kinetics = Arrhenius(A=(0.1372,'cm^3/(mol*s)'), n=4.34, Ea=(29.288,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/H/CsS """, @@ -26314,7 +26314,7 @@ kinetics = Arrhenius(A=(0.000888,'cm^3/(mol*s)'), n=4.34, Ea=(27.196,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/S;C_rad/H/NonDeC """, @@ -26327,7 +26327,7 @@ kinetics = Arrhenius(A=(0.0796,'cm^3/(mol*s)'), n=4.34, Ea=(23.8488,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/Cs2S """, @@ -26340,7 +26340,7 @@ kinetics = Arrhenius(A=(0.00105,'cm^3/(mol*s)'), n=4.34, Ea=(24.2672,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/S;C_rad/Cs3 """, @@ -26353,7 +26353,7 @@ kinetics = Arrhenius(A=(0.078,'cm^3/(mol*s)'), n=4.34, Ea=(64.852,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/H2/CS """, @@ -26366,7 +26366,7 @@ kinetics = Arrhenius(A=(0.01692,'cm^3/(mol*s)'), n=4.34, Ea=(65.6888,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/S;C_rad/H2/Cd """, @@ -26379,7 +26379,7 @@ kinetics = Arrhenius(A=(0.1216,'cm^3/(mol*s)'), n=4.34, Ea=(72.3832,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/H/CSCs """, @@ -26392,7 +26392,7 @@ kinetics = Arrhenius(A=(0.00618,'cm^3/(mol*s)'), n=4.34, Ea=(69.8728,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/S;C_rad/H/CdCs """, @@ -26405,7 +26405,7 @@ kinetics = Arrhenius(A=(0.056,'cm^3/(mol*s)'), n=4.34, Ea=(77.8224,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/CSCs2 """, @@ -26418,7 +26418,7 @@ kinetics = Arrhenius(A=(0.001128,'cm^3/(mol*s)'), n=4.34, Ea=(69.036,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/S;C_rad/CdCs2 """, @@ -26431,7 +26431,7 @@ kinetics = Arrhenius(A=(0.0616,'cm^3/(mol*s)'), n=4.34, Ea=(-13.8072,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_Cdd/H2;Cd_rad/NonDeS """, @@ -26444,7 +26444,7 @@ kinetics = Arrhenius(A=(0.02019,'cm^3/(mol*s)'), n=4.34, Ea=(95.8136,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/S;C_rad/H/CdCd """, @@ -26457,7 +26457,7 @@ kinetics = Arrhenius(A=(0.668,'cm^3/(mol*s)'), n=4.34, Ea=(68.6176,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_Cdd/H2;Cd_rad/CS """, @@ -26470,7 +26470,7 @@ kinetics = Arrhenius(A=(0.001065,'cm^3/(mol*s)'), n=4.34, Ea=(94.9768,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/S;C_rad/CdCdCs """, @@ -26483,7 +26483,7 @@ kinetics = Arrhenius(A=(0.2056,'cm^3/(mol*s)'), n=4.34, Ea=(64.0152,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/H/CdS """, @@ -26496,7 +26496,7 @@ kinetics = Arrhenius(A=(0.00432,'cm^3/(mol*s)'), n=4.34, Ea=(49.7896,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/S;C_rad/H2/Ct """, @@ -26509,7 +26509,7 @@ kinetics = Arrhenius(A=(0.0264,'cm^3/(mol*s)'), n=4.34, Ea=(59.4128,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/CdCsS """, @@ -26522,7 +26522,7 @@ kinetics = Arrhenius(A=(0.001674,'cm^3/(mol*s)'), n=4.34, Ea=(53.1368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/S;C_rad/H/CtCs """, @@ -26535,7 +26535,7 @@ kinetics = Arrhenius(A=(0.964,'cm^3/(mol*s)'), n=4.34, Ea=(93.3032,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/H/CSS """, @@ -26548,7 +26548,7 @@ kinetics = Arrhenius(A=(0.000741,'cm^3/(mol*s)'), n=4.34, Ea=(53.5552,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/S;C_rad/CtCs2 """, @@ -26561,7 +26561,7 @@ kinetics = Arrhenius(A=(0.2556,'cm^3/(mol*s)'), n=4.34, Ea=(94.5584,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/CSCsS """, @@ -26574,7 +26574,7 @@ kinetics = Arrhenius(A=(0.00612,'cm^3/(mol*s)'), n=4.34, Ea=(71.9648,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/S;C_rad/H/CtCt """, @@ -26587,7 +26587,7 @@ kinetics = Arrhenius(A=(0.1044,'cm^3/(mol*s)'), n=4.34, Ea=(55.6472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/H/CtS """, @@ -26600,7 +26600,7 @@ kinetics = Arrhenius(A=(0.0002907,'cm^3/(mol*s)'), n=4.34, Ea=(73.22,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/S;C_rad/CtCtCs """, @@ -26613,7 +26613,7 @@ kinetics = Arrhenius(A=(0.0412,'cm^3/(mol*s)'), n=4.34, Ea=(54.8104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/CtCsS """, @@ -26626,7 +26626,7 @@ kinetics = Arrhenius(A=(0.00786,'cm^3/(mol*s)'), n=4.34, Ea=(56.9024,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/S;C_rad/H2/Cb """, @@ -26639,7 +26639,7 @@ kinetics = Arrhenius(A=(0.0492,'cm^3/(mol*s)'), n=4.34, Ea=(54.392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/H/CbS """, @@ -26652,7 +26652,7 @@ kinetics = Arrhenius(A=(0.0039,'cm^3/(mol*s)'), n=4.34, Ea=(57.3208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/S;C_rad/H/CbCs """, @@ -26665,7 +26665,7 @@ kinetics = Arrhenius(A=(0.01776,'cm^3/(mol*s)'), n=4.34, Ea=(46.4424,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/CbCsS """, @@ -26678,7 +26678,7 @@ kinetics = Arrhenius(A=(0.0002244,'cm^3/(mol*s)'), n=4.34, Ea=(52.3,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/S;C_rad/CbCs2 """, @@ -26691,7 +26691,7 @@ kinetics = Arrhenius(A=(0.576,'cm^3/(mol*s)'), n=4.34, Ea=(52.3,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_Cdd/H2;CS_pri_rad """, @@ -26704,7 +26704,7 @@ kinetics = Arrhenius(A=(0.00426,'cm^3/(mol*s)'), n=4.34, Ea=(4.6024,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/S;Cd_pri_rad """, @@ -26717,7 +26717,7 @@ kinetics = Arrhenius(A=(0.3672,'cm^3/(mol*s)'), n=4.34, Ea=(46.8608,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_Cdd/H2;CS_rad/Cs """, @@ -26730,7 +26730,7 @@ kinetics = Arrhenius(A=(0.002832,'cm^3/(mol*s)'), n=4.34, Ea=(5.0208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/S;Cd_rad/NonDeC """, @@ -26743,7 +26743,7 @@ kinetics = Arrhenius(A=(0.544,'cm^3/(mol*s)'), n=4.34, Ea=(50.6264,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_Cdd/H2;CS_rad/S """, @@ -26756,7 +26756,7 @@ kinetics = Arrhenius(A=(0.001968,'cm^3/(mol*s)'), n=4.34, Ea=(36.4008,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/S;Cd_rad/Cd """, @@ -26769,7 +26769,7 @@ kinetics = Arrhenius(A=(0.2412,'cm^3/(mol*s)'), n=4.34, Ea=(63.5968,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_Cdd/H2;CS_rad/Cd """, @@ -26782,7 +26782,7 @@ kinetics = Arrhenius(A=(0.00543,'cm^3/(mol*s)'), n=4.34, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/S;Cb_rad """, @@ -26795,7 +26795,7 @@ kinetics = Arrhenius(A=(0.676,'cm^3/(mol*s)'), n=4.34, Ea=(78.6592,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_Cdd/H2;CS_rad/Ct """, @@ -26808,7 +26808,7 @@ kinetics = Arrhenius(A=(0.00957,'cm^3/(mol*s)'), n=4.34, Ea=(54.392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/S;Cd_Cdd_rad/H """, @@ -26821,7 +26821,7 @@ kinetics = Arrhenius(A=(0.295,'cm^3/(mol*s)'), n=4.34, Ea=(18.1586,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Ct;H_rad """, @@ -26834,7 +26834,7 @@ kinetics = Arrhenius(A=(0.001371,'cm^3/(mol*s)'), n=4.34, Ea=(33.8904,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/S;C_rad/H/CsS """, @@ -26847,7 +26847,7 @@ kinetics = Arrhenius(A=(0.000933,'cm^3/(mol*s)'), n=4.34, Ea=(30.1248,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/S;C_rad/Cs2S """, @@ -26860,7 +26860,7 @@ kinetics = Arrhenius(A=(0.00309,'cm^3/(mol*s)'), n=4.34, Ea=(75.7304,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/S;C_rad/H2/CS """, @@ -26873,7 +26873,7 @@ kinetics = Arrhenius(A=(0.00564,'cm^3/(mol*s)'), n=4.34, Ea=(84.9352,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/S;C_rad/H/CSCs """, @@ -26886,7 +26886,7 @@ kinetics = Arrhenius(A=(0.00306,'cm^3/(mol*s)'), n=4.34, Ea=(92.048,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/S;C_rad/CSCs2 """, @@ -26899,7 +26899,7 @@ kinetics = Arrhenius(A=(0.002421,'cm^3/(mol*s)'), n=4.34, Ea=(-2.9288,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/S;Cd_rad/NonDeS """, @@ -26912,7 +26912,7 @@ kinetics = Arrhenius(A=(0.01704,'cm^3/(mol*s)'), n=4.34, Ea=(68.6176,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/S;Cd_rad/CS """, @@ -26925,7 +26925,7 @@ kinetics = Arrhenius(A=(0.00531,'cm^3/(mol*s)'), n=4.34, Ea=(71.9648,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/S;C_rad/H/CdS """, @@ -26938,7 +26938,7 @@ kinetics = Arrhenius(A=(0.000804,'cm^3/(mol*s)'), n=4.34, Ea=(69.036,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/S;C_rad/CdCsS """, @@ -26951,7 +26951,7 @@ kinetics = Arrhenius(A=(0.0126,'cm^3/(mol*s)'), n=4.34, Ea=(107.11,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/S;C_rad/H/CSS """, @@ -26964,7 +26964,7 @@ kinetics = Arrhenius(A=(0.00393,'cm^3/(mol*s)'), n=4.34, Ea=(110.039,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/S;C_rad/CSCsS """, @@ -26977,7 +26977,7 @@ kinetics = Arrhenius(A=(0.002697,'cm^3/(mol*s)'), n=4.34, Ea=(63.5968,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/S;C_rad/H/CtS """, @@ -26990,7 +26990,7 @@ kinetics = Arrhenius(A=(0.001248,'cm^3/(mol*s)'), n=4.34, Ea=(64.0152,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/S;C_rad/CtCsS """, @@ -27003,7 +27003,7 @@ kinetics = Arrhenius(A=(0.001275,'cm^3/(mol*s)'), n=4.34, Ea=(62.3416,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/S;C_rad/H/CbS """, @@ -27016,7 +27016,7 @@ kinetics = Arrhenius(A=(0.00054,'cm^3/(mol*s)'), n=4.34, Ea=(55.6472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/S;C_rad/CbCsS """, @@ -27029,7 +27029,7 @@ kinetics = Arrhenius(A=(0.01467,'cm^3/(mol*s)'), n=4.34, Ea=(52.7184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/S;CS_pri_rad """, @@ -27042,7 +27042,7 @@ kinetics = Arrhenius(A=(0.01101,'cm^3/(mol*s)'), n=4.34, Ea=(48.5344,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/S;CS_rad/Cs """, @@ -27055,7 +27055,7 @@ kinetics = Arrhenius(A=(0.00459,'cm^3/(mol*s)'), n=4.34, Ea=(53.5552,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/S;CS_rad/S """, @@ -27068,7 +27068,7 @@ kinetics = Arrhenius(A=(0.00615,'cm^3/(mol*s)'), n=4.34, Ea=(63.5968,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/S;CS_rad/Cd """, @@ -27081,7 +27081,7 @@ kinetics = Arrhenius(A=(0.01722,'cm^3/(mol*s)'), n=4.34, Ea=(79.0776,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/S;CS_rad/Ct """, @@ -27094,7 +27094,7 @@ kinetics = Arrhenius(A=(0.262,'cm^3/(mol*s)'), n=4.34, Ea=(8.7864,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CsS;H_rad """, @@ -27107,7 +27107,7 @@ kinetics = Arrhenius(A=(0.00618,'cm^3/(mol*s)'), n=4.34, Ea=(17.5728,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CsS;C_methyl """, @@ -27120,7 +27120,7 @@ kinetics = Arrhenius(A=(0.000836,'cm^3/(mol*s)'), n=4.34, Ea=(19.6648,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CsS;C_rad/H2/Cs """, @@ -27133,7 +27133,7 @@ kinetics = Arrhenius(A=(0.000928,'cm^3/(mol*s)'), n=4.34, Ea=(19.6648,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CsS;C_rad/H/NonDeC """, @@ -27146,7 +27146,7 @@ kinetics = Arrhenius(A=(0.000896,'cm^3/(mol*s)'), n=4.34, Ea=(15.8992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CsS;C_rad/Cs3 """, @@ -27159,7 +27159,7 @@ kinetics = Arrhenius(A=(0.02176,'cm^3/(mol*s)'), n=4.34, Ea=(54.8104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CsS;C_rad/H2/Cd """, @@ -27172,7 +27172,7 @@ kinetics = Arrhenius(A=(0.00646,'cm^3/(mol*s)'), n=4.34, Ea=(58.576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CsS;C_rad/H/CdCs """, @@ -27185,7 +27185,7 @@ kinetics = Arrhenius(A=(0.000966,'cm^3/(mol*s)'), n=4.34, Ea=(56.9024,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CsS;C_rad/CdCs2 """, @@ -27198,7 +27198,7 @@ kinetics = Arrhenius(A=(0.0212,'cm^3/(mol*s)'), n=4.34, Ea=(80.7512,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CsS;C_rad/H/CdCd """, @@ -27211,7 +27211,7 @@ kinetics = Arrhenius(A=(0.000916,'cm^3/(mol*s)'), n=4.34, Ea=(78.6592,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CsS;C_rad/CdCdCs """, @@ -27224,7 +27224,7 @@ kinetics = Arrhenius(A=(0.00554,'cm^3/(mol*s)'), n=4.34, Ea=(38.9112,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CsS;C_rad/H2/Ct """, @@ -27237,7 +27237,7 @@ kinetics = Arrhenius(A=(0.001754,'cm^3/(mol*s)'), n=4.34, Ea=(41.84,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CsS;C_rad/H/CtCs """, @@ -27250,7 +27250,7 @@ kinetics = Arrhenius(A=(0.000634,'cm^3/(mol*s)'), n=4.34, Ea=(41.84,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CsS;C_rad/CtCs2 """, @@ -27263,7 +27263,7 @@ kinetics = Arrhenius(A=(0.00646,'cm^3/(mol*s)'), n=4.34, Ea=(56.484,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CsS;C_rad/H/CtCt """, @@ -27276,7 +27276,7 @@ kinetics = Arrhenius(A=(0.00025,'cm^3/(mol*s)'), n=4.34, Ea=(57.3208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CsS;C_rad/CtCtCs """, @@ -27289,7 +27289,7 @@ kinetics = Arrhenius(A=(0.01008,'cm^3/(mol*s)'), n=4.34, Ea=(46.024,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CsS;C_rad/H2/Cb """, @@ -27302,7 +27302,7 @@ kinetics = Arrhenius(A=(0.00408,'cm^3/(mol*s)'), n=4.34, Ea=(46.024,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CsS;C_rad/H/CbCs """, @@ -27315,7 +27315,7 @@ kinetics = Arrhenius(A=(0.0001922,'cm^3/(mol*s)'), n=4.34, Ea=(40.5848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CsS;C_rad/CbCs2 """, @@ -27328,7 +27328,7 @@ kinetics = Arrhenius(A=(0.00666,'cm^3/(mol*s)'), n=4.34, Ea=(-1.6736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CsS;Cd_pri_rad """, @@ -27341,7 +27341,7 @@ kinetics = Arrhenius(A=(0.00362,'cm^3/(mol*s)'), n=4.34, Ea=(-1.6736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CsS;Cd_rad/NonDeC """, @@ -27354,7 +27354,7 @@ kinetics = Arrhenius(A=(0.00308,'cm^3/(mol*s)'), n=4.34, Ea=(30.5432,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CsS;Cd_rad/Cd """, @@ -27367,7 +27367,7 @@ kinetics = Arrhenius(A=(0.00848,'cm^3/(mol*s)'), n=4.34, Ea=(-12.9704,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CsS;Cb_rad """, @@ -27380,7 +27380,7 @@ kinetics = Arrhenius(A=(0.0123,'cm^3/(mol*s)'), n=4.34, Ea=(43.932,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CsS;Cd_Cdd_rad/H """, @@ -27393,7 +27393,7 @@ kinetics = Arrhenius(A=(0.000626,'cm^3/(mol*s)'), n=4.34, Ea=(28.0328,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CsS;C_rad/H2/S """, @@ -27406,7 +27406,7 @@ kinetics = Arrhenius(A=(0.00094,'cm^3/(mol*s)'), n=4.34, Ea=(19.6648,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CsS;C_rad/Cs2S """, @@ -27419,7 +27419,7 @@ kinetics = Arrhenius(A=(0.0033,'cm^3/(mol*s)'), n=4.34, Ea=(62.76,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CsS;C_rad/H2/CS """, @@ -27432,7 +27432,7 @@ kinetics = Arrhenius(A=(0.00492,'cm^3/(mol*s)'), n=4.34, Ea=(71.128,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CsS;C_rad/H/CSCs """, @@ -27445,7 +27445,7 @@ kinetics = Arrhenius(A=(0.00218,'cm^3/(mol*s)'), n=4.34, Ea=(77.404,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CsS;C_rad/CSCs2 """, @@ -27458,7 +27458,7 @@ kinetics = Arrhenius(A=(0.0026,'cm^3/(mol*s)'), n=4.34, Ea=(-15.8992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CsS;Cd_rad/NonDeS """, @@ -27471,7 +27471,7 @@ kinetics = Arrhenius(A=(0.0266,'cm^3/(mol*s)'), n=4.34, Ea=(62.76,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CsS;Cd_rad/CS """, @@ -27484,7 +27484,7 @@ kinetics = Arrhenius(A=(0.00658,'cm^3/(mol*s)'), n=4.34, Ea=(58.1576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CsS;C_rad/H/CdS """, @@ -27497,7 +27497,7 @@ kinetics = Arrhenius(A=(0.000812,'cm^3/(mol*s)'), n=4.34, Ea=(54.392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CsS;C_rad/CdCsS """, @@ -27510,7 +27510,7 @@ kinetics = Arrhenius(A=(0.013,'cm^3/(mol*s)'), n=4.34, Ea=(94.3492,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CsS;C_rad/H/CSS """, @@ -27523,7 +27523,7 @@ kinetics = Arrhenius(A=(0.00332,'cm^3/(mol*s)'), n=4.34, Ea=(93.3032,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CsS;C_rad/CSCsS """, @@ -27536,7 +27536,7 @@ kinetics = Arrhenius(A=(0.00334,'cm^3/(mol*s)'), n=4.34, Ea=(50.208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CsS;C_rad/H/CtS """, @@ -27549,7 +27549,7 @@ kinetics = Arrhenius(A=(0.00126,'cm^3/(mol*s)'), n=4.34, Ea=(49.7896,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CsS;C_rad/CtCsS """, @@ -27562,7 +27562,7 @@ kinetics = Arrhenius(A=(0.001576,'cm^3/(mol*s)'), n=4.34, Ea=(48.5344,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CsS;C_rad/H/CbS """, @@ -27575,7 +27575,7 @@ kinetics = Arrhenius(A=(0.000546,'cm^3/(mol*s)'), n=4.34, Ea=(41.4216,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CsS;C_rad/CbCsS """, @@ -27588,7 +27588,7 @@ kinetics = Arrhenius(A=(0.023,'cm^3/(mol*s)'), n=4.34, Ea=(46.4424,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CsS;CS_pri_rad """, @@ -27601,7 +27601,7 @@ kinetics = Arrhenius(A=(0.01406,'cm^3/(mol*s)'), n=4.34, Ea=(41.84,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CsS;CS_rad/Cs """, @@ -27614,7 +27614,7 @@ kinetics = Arrhenius(A=(0.00694,'cm^3/(mol*s)'), n=4.34, Ea=(44.7688,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CsS;CS_rad/S """, @@ -27627,7 +27627,7 @@ kinetics = Arrhenius(A=(0.00962,'cm^3/(mol*s)'), n=4.34, Ea=(57.7392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CsS;CS_rad/Cd """, @@ -27640,7 +27640,7 @@ kinetics = Arrhenius(A=(0.027,'cm^3/(mol*s)'), n=4.34, Ea=(72.8016,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CsS;CS_rad/Ct """, @@ -27653,7 +27653,7 @@ kinetics = Arrhenius(A=(0.0699,'cm^3/(mol*s)'), n=4.34, Ea=(2.5104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2S;H_rad """, @@ -27666,7 +27666,7 @@ kinetics = Arrhenius(A=(0.00166,'cm^3/(mol*s)'), n=4.34, Ea=(14.3511,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2S;C_methyl """, @@ -27679,7 +27679,7 @@ kinetics = Arrhenius(A=(0.000183,'cm^3/(mol*s)'), n=4.34, Ea=(12.9704,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2S;C_rad/H2/Cs """, @@ -27692,7 +27692,7 @@ kinetics = Arrhenius(A=(0.000462,'cm^3/(mol*s)'), n=4.34, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/S;Cd_rad/Ct """, @@ -27705,7 +27705,7 @@ kinetics = Arrhenius(A=(0.000166,'cm^3/(mol*s)'), n=4.34, Ea=(11.7152,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2S;C_rad/H/NonDeC """, @@ -27718,7 +27718,7 @@ kinetics = Arrhenius(A=(0.000131,'cm^3/(mol*s)'), n=4.34, Ea=(7.5312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2S;C_rad/Cs3 """, @@ -27731,7 +27731,7 @@ kinetics = Arrhenius(A=(0.00478,'cm^3/(mol*s)'), n=4.34, Ea=(51.6306,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2S;C_rad/H2/Cd """, @@ -27744,7 +27744,7 @@ kinetics = Arrhenius(A=(0.00116,'cm^3/(mol*s)'), n=4.34, Ea=(47.2792,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2S;C_rad/H/CdCs """, @@ -27757,7 +27757,7 @@ kinetics = Arrhenius(A=(0.000142,'cm^3/(mol*s)'), n=4.34, Ea=(44.3504,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2S;C_rad/CdCs2 """, @@ -27770,7 +27770,7 @@ kinetics = Arrhenius(A=(0.00383,'cm^3/(mol*s)'), n=4.34, Ea=(77.9479,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2S;C_rad/H/CdCd """, @@ -27783,7 +27783,7 @@ kinetics = Arrhenius(A=(0.000135,'cm^3/(mol*s)'), n=4.34, Ea=(62.76,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2S;C_rad/CdCdCs """, @@ -27796,7 +27796,7 @@ kinetics = Arrhenius(A=(0.00122,'cm^3/(mol*s)'), n=4.34, Ea=(46.6098,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2S;C_rad/H2/Ct """, @@ -27809,7 +27809,7 @@ kinetics = Arrhenius(A=(0.000315,'cm^3/(mol*s)'), n=4.34, Ea=(33.7649,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2S;C_rad/H/CtCs """, @@ -27822,7 +27822,7 @@ kinetics = Arrhenius(A=(9.28e-05,'cm^3/(mol*s)'), n=4.34, Ea=(31.631,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2S;C_rad/CtCs2 """, @@ -27835,7 +27835,7 @@ kinetics = Arrhenius(A=(0.00116,'cm^3/(mol*s)'), n=4.34, Ea=(41.4216,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2S;C_rad/H/CtCt """, @@ -27848,7 +27848,7 @@ kinetics = Arrhenius(A=(3.68e-05,'cm^3/(mol*s)'), n=4.34, Ea=(41.4216,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2S;C_rad/CtCtCs """, @@ -27861,7 +27861,7 @@ kinetics = Arrhenius(A=(0.00221,'cm^3/(mol*s)'), n=4.34, Ea=(40.8024,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2S;C_rad/H2/Cb """, @@ -27874,7 +27874,7 @@ kinetics = Arrhenius(A=(0.000732,'cm^3/(mol*s)'), n=4.34, Ea=(34.3088,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2S;C_rad/H/CbCs """, @@ -27887,7 +27887,7 @@ kinetics = Arrhenius(A=(2.82e-05,'cm^3/(mol*s)'), n=4.34, Ea=(31.4637,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2S;C_rad/CbCs2 """, @@ -27900,7 +27900,7 @@ kinetics = Arrhenius(A=(0.00179,'cm^3/(mol*s)'), n=4.34, Ea=(-7.9496,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2S;Cd_pri_rad """, @@ -27913,7 +27913,7 @@ kinetics = Arrhenius(A=(0.000791,'cm^3/(mol*s)'), n=4.34, Ea=(-8.7864,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2S;Cd_rad/NonDeC """, @@ -27926,7 +27926,7 @@ kinetics = Arrhenius(A=(0.000824,'cm^3/(mol*s)'), n=4.34, Ea=(24.2672,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2S;Cd_rad/Cd """, @@ -27939,7 +27939,7 @@ kinetics = Arrhenius(A=(0.00227,'cm^3/(mol*s)'), n=4.34, Ea=(-19.2464,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2S;Cb_rad """, @@ -27952,7 +27952,7 @@ kinetics = Arrhenius(A=(0.0027,'cm^3/(mol*s)'), n=4.34, Ea=(33.0536,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2S;Cd_Cdd_rad/H """, @@ -27965,7 +27965,7 @@ kinetics = Arrhenius(A=(0.000162,'cm^3/(mol*s)'), n=4.34, Ea=(21.966,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2S;C_rad/H2/S """, @@ -27978,7 +27978,7 @@ kinetics = Arrhenius(A=(0.000356,'cm^3/(mol*s)'), n=4.34, Ea=(14.2256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2S;C_rad/H/CsS """, @@ -27991,7 +27991,7 @@ kinetics = Arrhenius(A=(0.000603,'cm^3/(mol*s)'), n=4.34, Ea=(49.7896,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2S;C_rad/H2/CS """, @@ -28004,7 +28004,7 @@ kinetics = Arrhenius(A=(0.000736,'cm^3/(mol*s)'), n=4.34, Ea=(57.3208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2S;C_rad/H/CSCs """, @@ -28017,7 +28017,7 @@ kinetics = Arrhenius(A=(0.000266,'cm^3/(mol*s)'), n=4.34, Ea=(63.1784,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2S;C_rad/CSCs2 """, @@ -28030,7 +28030,7 @@ kinetics = Arrhenius(A=(0.000474,'cm^3/(mol*s)'), n=4.34, Ea=(-28.8696,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2S;Cd_rad/NonDeS """, @@ -28043,7 +28043,7 @@ kinetics = Arrhenius(A=(0.00713,'cm^3/(mol*s)'), n=4.34, Ea=(56.484,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2S;Cd_rad/CS """, @@ -28056,7 +28056,7 @@ kinetics = Arrhenius(A=(0.00139,'cm^3/(mol*s)'), n=4.34, Ea=(56.4422,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2S;C_rad/H/CdS """, @@ -28069,7 +28069,7 @@ kinetics = Arrhenius(A=(0.00014,'cm^3/(mol*s)'), n=4.34, Ea=(51.9653,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2S;C_rad/CdCsS """, @@ -28082,7 +28082,7 @@ kinetics = Arrhenius(A=(0.00229,'cm^3/(mol*s)'), n=4.34, Ea=(104.433,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2S;C_rad/H/CSS """, @@ -28095,7 +28095,7 @@ kinetics = Arrhenius(A=(0.000477,'cm^3/(mol*s)'), n=4.34, Ea=(103.177,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2S;C_rad/CSCsS """, @@ -28108,7 +28108,7 @@ kinetics = Arrhenius(A=(0.000707,'cm^3/(mol*s)'), n=4.34, Ea=(39.9572,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2S;C_rad/H/CtS """, @@ -28121,7 +28121,7 @@ kinetics = Arrhenius(A=(0.000218,'cm^3/(mol*s)'), n=4.34, Ea=(35.3548,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2S;C_rad/CtCsS """, @@ -28134,7 +28134,7 @@ kinetics = Arrhenius(A=(0.000334,'cm^3/(mol*s)'), n=4.34, Ea=(43.932,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2S;C_rad/H/CbS """, @@ -28147,7 +28147,7 @@ kinetics = Arrhenius(A=(9.44e-05,'cm^3/(mol*s)'), n=4.34, Ea=(33.0536,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2S;C_rad/CbCsS """, @@ -28160,7 +28160,7 @@ kinetics = Arrhenius(A=(0.00615,'cm^3/(mol*s)'), n=4.34, Ea=(40.1664,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2S;CS_pri_rad """, @@ -28173,7 +28173,7 @@ kinetics = Arrhenius(A=(0.00308,'cm^3/(mol*s)'), n=4.34, Ea=(34.7272,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2S;CS_rad/Cs """, @@ -28186,7 +28186,7 @@ kinetics = Arrhenius(A=(0.00179,'cm^3/(mol*s)'), n=4.34, Ea=(35.1456,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2S;CS_rad/S """, @@ -28199,7 +28199,7 @@ kinetics = Arrhenius(A=(0.00258,'cm^3/(mol*s)'), n=4.34, Ea=(51.4632,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2S;CS_rad/Cd """, @@ -28212,7 +28212,7 @@ kinetics = Arrhenius(A=(0.00721,'cm^3/(mol*s)'), n=4.34, Ea=(66.5256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2S;CS_rad/Ct """, @@ -28225,7 +28225,7 @@ kinetics = Arrhenius(A=(0.417,'cm^3/(mol*s)'), n=4.34, Ea=(3.7656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/CS;H_rad """, @@ -28238,7 +28238,7 @@ kinetics = Arrhenius(A=(0.0099,'cm^3/(mol*s)'), n=4.34, Ea=(16.485,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/CS;C_methyl """, @@ -28251,7 +28251,7 @@ kinetics = Arrhenius(A=(0.001161,'cm^3/(mol*s)'), n=4.34, Ea=(18.828,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/CS;C_rad/H2/Cs """, @@ -28264,7 +28264,7 @@ kinetics = Arrhenius(A=(0.001122,'cm^3/(mol*s)'), n=4.34, Ea=(22.1752,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/CS;C_rad/H/NonDeC """, @@ -28277,7 +28277,7 @@ kinetics = Arrhenius(A=(0.000722,'cm^3/(mol*s)'), n=4.34, Ea=(19.2464,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CsS;Cd_rad/Ct """, @@ -28290,7 +28290,7 @@ kinetics = Arrhenius(A=(0.000939,'cm^3/(mol*s)'), n=4.34, Ea=(22.1752,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/CS;C_rad/Cs3 """, @@ -28303,7 +28303,7 @@ kinetics = Arrhenius(A=(0.00828,'cm^3/(mol*s)'), n=4.34, Ea=(66.1072,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/CS;C_rad/H2/Cd """, @@ -28316,7 +28316,7 @@ kinetics = Arrhenius(A=(0.002139,'cm^3/(mol*s)'), n=4.34, Ea=(73.6384,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/CS;C_rad/H/CdCs """, @@ -28329,7 +28329,7 @@ kinetics = Arrhenius(A=(0.0002778,'cm^3/(mol*s)'), n=4.34, Ea=(75.7304,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/CS;C_rad/CdCs2 """, @@ -28342,7 +28342,7 @@ kinetics = Arrhenius(A=(0.001929,'cm^3/(mol*s)'), n=4.34, Ea=(108.366,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/CS;C_rad/H/CdCd """, @@ -28355,7 +28355,7 @@ kinetics = Arrhenius(A=(7.2e-05,'cm^3/(mol*s)'), n=4.34, Ea=(110.039,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/CS;C_rad/CdCdCs """, @@ -28368,7 +28368,7 @@ kinetics = Arrhenius(A=(0.002904,'cm^3/(mol*s)'), n=4.34, Ea=(50.6264,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/CS;C_rad/H2/Ct """, @@ -28381,7 +28381,7 @@ kinetics = Arrhenius(A=(0.000798,'cm^3/(mol*s)'), n=4.34, Ea=(56.9024,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/CS;C_rad/H/CtCs """, @@ -28394,7 +28394,7 @@ kinetics = Arrhenius(A=(0.0002502,'cm^3/(mol*s)'), n=4.34, Ea=(60.668,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/CS;C_rad/CtCs2 """, @@ -28407,7 +28407,7 @@ kinetics = Arrhenius(A=(0.001104,'cm^3/(mol*s)'), n=4.34, Ea=(84.0984,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/CS;C_rad/H/CtCt """, @@ -28420,7 +28420,7 @@ kinetics = Arrhenius(A=(3.72e-05,'cm^3/(mol*s)'), n=4.34, Ea=(88.7008,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/CS;C_rad/CtCtCs """, @@ -28433,7 +28433,7 @@ kinetics = Arrhenius(A=(0.00384,'cm^3/(mol*s)'), n=4.34, Ea=(57.3208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/CS;C_rad/H2/Cb """, @@ -28446,7 +28446,7 @@ kinetics = Arrhenius(A=(0.00135,'cm^3/(mol*s)'), n=4.34, Ea=(61.0864,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/CS;C_rad/H/CbCs """, @@ -28459,7 +28459,7 @@ kinetics = Arrhenius(A=(5.52e-05,'cm^3/(mol*s)'), n=4.34, Ea=(59.4128,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/CS;C_rad/CbCs2 """, @@ -28472,7 +28472,7 @@ kinetics = Arrhenius(A=(0.01068,'cm^3/(mol*s)'), n=4.34, Ea=(-6.276,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/CS;Cd_pri_rad """, @@ -28485,7 +28485,7 @@ kinetics = Arrhenius(A=(0.00504,'cm^3/(mol*s)'), n=4.34, Ea=(-2.9288,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/CS;Cd_rad/NonDeC """, @@ -28498,7 +28498,7 @@ kinetics = Arrhenius(A=(0.00492,'cm^3/(mol*s)'), n=4.34, Ea=(25.5224,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/CS;Cd_rad/Cd """, @@ -28511,7 +28511,7 @@ kinetics = Arrhenius(A=(0.01359,'cm^3/(mol*s)'), n=4.34, Ea=(-17.5728,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/CS;Cb_rad """, @@ -28524,7 +28524,7 @@ kinetics = Arrhenius(A=(0.00468,'cm^3/(mol*s)'), n=4.34, Ea=(55.2288,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/CS;Cd_Cdd_rad/H """, @@ -28537,7 +28537,7 @@ kinetics = Arrhenius(A=(0.000945,'cm^3/(mol*s)'), n=4.34, Ea=(34.7272,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/CS;C_rad/H2/S """, @@ -28550,7 +28550,7 @@ kinetics = Arrhenius(A=(0.002208,'cm^3/(mol*s)'), n=4.34, Ea=(34.7272,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/CS;C_rad/H/CsS """, @@ -28563,7 +28563,7 @@ kinetics = Arrhenius(A=(0.001068,'cm^3/(mol*s)'), n=4.34, Ea=(33.8904,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/CS;C_rad/Cs2S """, @@ -28576,7 +28576,7 @@ kinetics = Arrhenius(A=(0.01095,'cm^3/(mol*s)'), n=4.34, Ea=(93.3032,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/CS;C_rad/H/CSCs """, @@ -28589,7 +28589,7 @@ kinetics = Arrhenius(A=(0.0042,'cm^3/(mol*s)'), n=4.34, Ea=(103.345,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/CS;C_rad/CSCs2 """, @@ -28602,7 +28602,7 @@ kinetics = Arrhenius(A=(0.00663,'cm^3/(mol*s)'), n=4.34, Ea=(2.5104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/CS;Cd_rad/NonDeS """, @@ -28615,7 +28615,7 @@ kinetics = Arrhenius(A=(0.0426,'cm^3/(mol*s)'), n=4.34, Ea=(57.7392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/CS;Cd_rad/CS """, @@ -28628,7 +28628,7 @@ kinetics = Arrhenius(A=(0.002358,'cm^3/(mol*s)'), n=4.34, Ea=(81.588,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/CS;C_rad/H/CdS """, @@ -28641,7 +28641,7 @@ kinetics = Arrhenius(A=(0.0002526,'cm^3/(mol*s)'), n=4.34, Ea=(81.588,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/CS;C_rad/CdCsS """, @@ -28654,7 +28654,7 @@ kinetics = Arrhenius(A=(0.0312,'cm^3/(mol*s)'), n=4.34, Ea=(121.336,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/CS;C_rad/H/CSS """, @@ -28667,7 +28667,7 @@ kinetics = Arrhenius(A=(0.00693,'cm^3/(mol*s)'), n=4.34, Ea=(126.775,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/CS;C_rad/CSCsS """, @@ -28680,7 +28680,7 @@ kinetics = Arrhenius(A=(0.001644,'cm^3/(mol*s)'), n=4.34, Ea=(73.22,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/CS;C_rad/H/CtS """, @@ -28693,7 +28693,7 @@ kinetics = Arrhenius(A=(0.00054,'cm^3/(mol*s)'), n=4.34, Ea=(76.5672,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/CS;C_rad/CtCsS """, @@ -28706,7 +28706,7 @@ kinetics = Arrhenius(A=(0.000564,'cm^3/(mol*s)'), n=4.34, Ea=(71.9648,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/CS;C_rad/H/CbS """, @@ -28719,7 +28719,7 @@ kinetics = Arrhenius(A=(0.0001701,'cm^3/(mol*s)'), n=4.34, Ea=(68.1992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/CS;C_rad/CbCsS """, @@ -28732,7 +28732,7 @@ kinetics = Arrhenius(A=(0.0369,'cm^3/(mol*s)'), n=4.34, Ea=(41.84,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/CS;CS_pri_rad """, @@ -28745,7 +28745,7 @@ kinetics = Arrhenius(A=(0.01956,'cm^3/(mol*s)'), n=4.34, Ea=(40.5848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/CS;CS_rad/Cs """, @@ -28758,7 +28758,7 @@ kinetics = Arrhenius(A=(0.01044,'cm^3/(mol*s)'), n=4.34, Ea=(51.4632,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/CS;CS_rad/S """, @@ -28771,7 +28771,7 @@ kinetics = Arrhenius(A=(0.01542,'cm^3/(mol*s)'), n=4.34, Ea=(52.7184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/CS;CS_rad/Cd """, @@ -28784,7 +28784,7 @@ kinetics = Arrhenius(A=(0.0432,'cm^3/(mol*s)'), n=4.34, Ea=(67.7808,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/CS;CS_rad/Ct """, @@ -28797,7 +28797,7 @@ kinetics = Arrhenius(A=(0.396,'cm^3/(mol*s)'), n=4.34, Ea=(-1.2552,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSCs;H_rad """, @@ -28810,7 +28810,7 @@ kinetics = Arrhenius(A=(0.00938,'cm^3/(mol*s)'), n=4.34, Ea=(27.8236,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSCs;C_methyl """, @@ -28823,7 +28823,7 @@ kinetics = Arrhenius(A=(0.0009,'cm^3/(mol*s)'), n=4.34, Ea=(11.1294,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSCs;C_rad/H2/Cs """, @@ -28836,7 +28836,7 @@ kinetics = Arrhenius(A=(0.000708,'cm^3/(mol*s)'), n=4.34, Ea=(2.092,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSCs;C_rad/H/NonDeC """, @@ -28849,7 +28849,7 @@ kinetics = Arrhenius(A=(0.000484,'cm^3/(mol*s)'), n=4.34, Ea=(-5.4392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSCs;C_rad/Cs3 """, @@ -28862,7 +28862,7 @@ kinetics = Arrhenius(A=(0.000193,'cm^3/(mol*s)'), n=4.34, Ea=(12.9704,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2S;Cd_rad/Ct """, @@ -28875,7 +28875,7 @@ kinetics = Arrhenius(A=(0.00644,'cm^3/(mol*s)'), n=4.34, Ea=(65.103,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSCs;C_rad/H2/Cd """, @@ -28888,7 +28888,7 @@ kinetics = Arrhenius(A=(0.001358,'cm^3/(mol*s)'), n=4.34, Ea=(53.2205,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSCs;C_rad/H/CdCs """, @@ -28901,7 +28901,7 @@ kinetics = Arrhenius(A=(0.000144,'cm^3/(mol*s)'), n=4.34, Ea=(48.7018,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSCs;C_rad/CdCs2 """, @@ -28914,7 +28914,7 @@ kinetics = Arrhenius(A=(0.00123,'cm^3/(mol*s)'), n=4.34, Ea=(91.4204,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSCs;C_rad/H/CdCd """, @@ -28927,7 +28927,7 @@ kinetics = Arrhenius(A=(3.76e-05,'cm^3/(mol*s)'), n=4.34, Ea=(34.7272,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSCs;C_rad/CdCdCs """, @@ -28940,7 +28940,7 @@ kinetics = Arrhenius(A=(0.00226,'cm^3/(mol*s)'), n=4.34, Ea=(60.0822,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSCs;C_rad/H2/Ct """, @@ -28953,7 +28953,7 @@ kinetics = Arrhenius(A=(0.000506,'cm^3/(mol*s)'), n=4.34, Ea=(47.2374,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSCs;C_rad/H/CtCs """, @@ -28966,7 +28966,7 @@ kinetics = Arrhenius(A=(0.0001296,'cm^3/(mol*s)'), n=4.34, Ea=(45.1035,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSCs;C_rad/CtCs2 """, @@ -28979,7 +28979,7 @@ kinetics = Arrhenius(A=(0.000704,'cm^3/(mol*s)'), n=4.34, Ea=(32.2168,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSCs;C_rad/H/CtCt """, @@ -28992,7 +28992,7 @@ kinetics = Arrhenius(A=(1.934e-05,'cm^3/(mol*s)'), n=4.34, Ea=(29.288,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSCs;C_rad/CtCtCs """, @@ -29005,7 +29005,7 @@ kinetics = Arrhenius(A=(0.00298,'cm^3/(mol*s)'), n=4.34, Ea=(54.2748,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSCs;C_rad/H2/Cb """, @@ -29018,7 +29018,7 @@ kinetics = Arrhenius(A=(0.000858,'cm^3/(mol*s)'), n=4.34, Ea=(43.3295,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSCs;C_rad/H/CbCs """, @@ -29031,7 +29031,7 @@ kinetics = Arrhenius(A=(2.86e-05,'cm^3/(mol*s)'), n=4.34, Ea=(44.9362,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSCs;C_rad/CbCs2 """, @@ -29044,7 +29044,7 @@ kinetics = Arrhenius(A=(0.01012,'cm^3/(mol*s)'), n=4.34, Ea=(-11.7152,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSCs;Cd_pri_rad """, @@ -29057,7 +29057,7 @@ kinetics = Arrhenius(A=(0.0039,'cm^3/(mol*s)'), n=4.34, Ea=(-15.4808,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSCs;Cd_rad/NonDeC """, @@ -29070,7 +29070,7 @@ kinetics = Arrhenius(A=(0.00466,'cm^3/(mol*s)'), n=4.34, Ea=(20.5016,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSCs;Cd_rad/Cd """, @@ -29083,7 +29083,7 @@ kinetics = Arrhenius(A=(0.01288,'cm^3/(mol*s)'), n=4.34, Ea=(-23.012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSCs;Cb_rad """, @@ -29096,7 +29096,7 @@ kinetics = Arrhenius(A=(0.00364,'cm^3/(mol*s)'), n=4.34, Ea=(34.0578,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSCs;Cd_Cdd_rad/H """, @@ -29109,7 +29109,7 @@ kinetics = Arrhenius(A=(0.000862,'cm^3/(mol*s)'), n=4.34, Ea=(35.4385,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSCs;C_rad/H2/S """, @@ -29122,7 +29122,7 @@ kinetics = Arrhenius(A=(0.001646,'cm^3/(mol*s)'), n=4.34, Ea=(23.5559,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSCs;C_rad/H/CsS """, @@ -29135,7 +29135,7 @@ kinetics = Arrhenius(A=(0.00065,'cm^3/(mol*s)'), n=4.34, Ea=(-5.4392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSCs;C_rad/Cs2S """, @@ -29148,7 +29148,7 @@ kinetics = Arrhenius(A=(0.00546,'cm^3/(mol*s)'), n=4.34, Ea=(35.9824,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSCs;C_rad/H2/CS """, @@ -29161,7 +29161,7 @@ kinetics = Arrhenius(A=(0.001816,'cm^3/(mol*s)'), n=4.34, Ea=(43.0952,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSCs;C_rad/CSCs2 """, @@ -29174,7 +29174,7 @@ kinetics = Arrhenius(A=(0.0043,'cm^3/(mol*s)'), n=4.34, Ea=(-42.6768,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSCs;Cd_rad/NonDeS """, @@ -29187,7 +29187,7 @@ kinetics = Arrhenius(A=(0.0404,'cm^3/(mol*s)'), n=4.34, Ea=(52.7184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSCs;Cd_rad/CS """, @@ -29200,7 +29200,7 @@ kinetics = Arrhenius(A=(0.001766,'cm^3/(mol*s)'), n=4.34, Ea=(69.9146,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSCs;C_rad/H/CdS """, @@ -29213,7 +29213,7 @@ kinetics = Arrhenius(A=(0.0001546,'cm^3/(mol*s)'), n=4.34, Ea=(65.4378,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSCs;C_rad/CdCsS """, @@ -29226,7 +29226,7 @@ kinetics = Arrhenius(A=(0.01954,'cm^3/(mol*s)'), n=4.34, Ea=(117.905,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSCs;C_rad/H/CSS """, @@ -29239,7 +29239,7 @@ kinetics = Arrhenius(A=(0.00354,'cm^3/(mol*s)'), n=4.34, Ea=(116.65,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSCs;C_rad/CSCsS """, @@ -29252,7 +29252,7 @@ kinetics = Arrhenius(A=(0.001232,'cm^3/(mol*s)'), n=4.34, Ea=(53.4297,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSCs;C_rad/H/CtS """, @@ -29265,7 +29265,7 @@ kinetics = Arrhenius(A=(0.00033,'cm^3/(mol*s)'), n=4.34, Ea=(48.8273,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSCs;C_rad/CtCsS """, @@ -29278,7 +29278,7 @@ kinetics = Arrhenius(A=(0.000424,'cm^3/(mol*s)'), n=4.34, Ea=(57.4045,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSCs;C_rad/H/CbS """, @@ -29291,7 +29291,7 @@ kinetics = Arrhenius(A=(0.000104,'cm^3/(mol*s)'), n=4.34, Ea=(46.5261,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSCs;C_rad/CbCsS """, @@ -29304,7 +29304,7 @@ kinetics = Arrhenius(A=(0.0348,'cm^3/(mol*s)'), n=4.34, Ea=(36.4008,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSCs;CS_pri_rad """, @@ -29317,7 +29317,7 @@ kinetics = Arrhenius(A=(0.01514,'cm^3/(mol*s)'), n=4.34, Ea=(28.0328,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSCs;CS_rad/Cs """, @@ -29330,7 +29330,7 @@ kinetics = Arrhenius(A=(0.00954,'cm^3/(mol*s)'), n=4.34, Ea=(27.196,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSCs;CS_rad/S """, @@ -29343,7 +29343,7 @@ kinetics = Arrhenius(A=(0.0146,'cm^3/(mol*s)'), n=4.34, Ea=(47.6976,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSCs;CS_rad/Cd """, @@ -29356,7 +29356,7 @@ kinetics = Arrhenius(A=(0.0408,'cm^3/(mol*s)'), n=4.34, Ea=(62.76,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSCs;CS_rad/Ct """, @@ -29369,7 +29369,7 @@ kinetics = Arrhenius(A=(0.131,'cm^3/(mol*s)'), n=4.34, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2CS;H_rad """, @@ -29382,7 +29382,7 @@ kinetics = Arrhenius(A=(0.0031,'cm^3/(mol*s)'), n=4.34, Ea=(36.861,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2CS;C_methyl """, @@ -29395,7 +29395,7 @@ kinetics = Arrhenius(A=(0.000242,'cm^3/(mol*s)'), n=4.34, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/H2/Cs """, @@ -29408,7 +29408,7 @@ kinetics = Arrhenius(A=(0.000156,'cm^3/(mol*s)'), n=4.34, Ea=(-5.0208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/H/NonDeC """, @@ -29421,7 +29421,7 @@ kinetics = Arrhenius(A=(8.72e-05,'cm^3/(mol*s)'), n=4.34, Ea=(-12.9704,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/Cs3 """, @@ -29434,7 +29434,7 @@ kinetics = Arrhenius(A=(0.001744,'cm^3/(mol*s)'), n=4.34, Ea=(74.1405,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/H2/Cd """, @@ -29447,7 +29447,7 @@ kinetics = Arrhenius(A=(0.001158,'cm^3/(mol*s)'), n=4.34, Ea=(14.2256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/CS;Cd_rad/Ct """, @@ -29460,7 +29460,7 @@ kinetics = Arrhenius(A=(0.0003,'cm^3/(mol*s)'), n=4.34, Ea=(62.2579,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/H/CdCs """, @@ -29473,7 +29473,7 @@ kinetics = Arrhenius(A=(2.6e-05,'cm^3/(mol*s)'), n=4.34, Ea=(57.7392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/CdCs2 """, @@ -29486,7 +29486,7 @@ kinetics = Arrhenius(A=(0.000273,'cm^3/(mol*s)'), n=4.34, Ea=(100.458,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/H/CdCd """, @@ -29499,7 +29499,7 @@ kinetics = Arrhenius(A=(6.81e-06,'cm^3/(mol*s)'), n=4.34, Ea=(19.2464,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/CdCdCs """, @@ -29512,7 +29512,7 @@ kinetics = Arrhenius(A=(0.000611,'cm^3/(mol*s)'), n=4.34, Ea=(69.1197,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/H2/Ct """, @@ -29525,7 +29525,7 @@ kinetics = Arrhenius(A=(0.000112,'cm^3/(mol*s)'), n=4.34, Ea=(56.2748,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/H/CtCs """, @@ -29538,7 +29538,7 @@ kinetics = Arrhenius(A=(2.34e-05,'cm^3/(mol*s)'), n=4.34, Ea=(54.141,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/CtCs2 """, @@ -29551,7 +29551,7 @@ kinetics = Arrhenius(A=(0.000156,'cm^3/(mol*s)'), n=4.34, Ea=(17.9912,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/H/CtCt """, @@ -29564,7 +29564,7 @@ kinetics = Arrhenius(A=(3.51e-06,'cm^3/(mol*s)'), n=4.34, Ea=(13.8072,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/CtCtCs """, @@ -29577,7 +29577,7 @@ kinetics = Arrhenius(A=(0.000808,'cm^3/(mol*s)'), n=4.34, Ea=(63.3123,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/H2/Cb """, @@ -29590,7 +29590,7 @@ kinetics = Arrhenius(A=(0.00019,'cm^3/(mol*s)'), n=4.34, Ea=(52.3669,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/H/CbCs """, @@ -29603,7 +29603,7 @@ kinetics = Arrhenius(A=(5.17e-06,'cm^3/(mol*s)'), n=4.34, Ea=(-3.7656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/CbCs2 """, @@ -29616,7 +29616,7 @@ kinetics = Arrhenius(A=(0.00334,'cm^3/(mol*s)'), n=4.34, Ea=(-17.1544,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2CS;Cd_pri_rad """, @@ -29629,7 +29629,7 @@ kinetics = Arrhenius(A=(0.00105,'cm^3/(mol*s)'), n=4.34, Ea=(-21.7568,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2CS;Cd_rad/NonDeC """, @@ -29642,7 +29642,7 @@ kinetics = Arrhenius(A=(0.00154,'cm^3/(mol*s)'), n=4.34, Ea=(15.0624,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2CS;Cd_rad/Cd """, @@ -29655,7 +29655,7 @@ kinetics = Arrhenius(A=(0.00425,'cm^3/(mol*s)'), n=4.34, Ea=(-28.4512,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2CS;Cb_rad """, @@ -29668,7 +29668,7 @@ kinetics = Arrhenius(A=(0.000986,'cm^3/(mol*s)'), n=4.34, Ea=(43.0952,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2CS;Cd_Cdd_rad/H """, @@ -29681,7 +29681,7 @@ kinetics = Arrhenius(A=(0.000274,'cm^3/(mol*s)'), n=4.34, Ea=(44.4759,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/H2/S """, @@ -29694,7 +29694,7 @@ kinetics = Arrhenius(A=(0.000428,'cm^3/(mol*s)'), n=4.34, Ea=(-6.276,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/H/CsS """, @@ -29707,7 +29707,7 @@ kinetics = Arrhenius(A=(0.000138,'cm^3/(mol*s)'), n=4.34, Ea=(-15.4808,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/Cs2S """, @@ -29720,7 +29720,7 @@ kinetics = Arrhenius(A=(0.00123,'cm^3/(mol*s)'), n=4.34, Ea=(23.8488,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/H2/CS """, @@ -29733,7 +29733,7 @@ kinetics = Arrhenius(A=(0.00107,'cm^3/(mol*s)'), n=4.34, Ea=(27.6144,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/H/CSCs """, @@ -29746,7 +29746,7 @@ kinetics = Arrhenius(A=(0.000969,'cm^3/(mol*s)'), n=4.34, Ea=(-54.8104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2CS;Cd_rad/NonDeS """, @@ -29759,7 +29759,7 @@ kinetics = Arrhenius(A=(0.0133,'cm^3/(mol*s)'), n=4.34, Ea=(47.2792,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2CS;Cd_rad/CS """, @@ -29772,7 +29772,7 @@ kinetics = Arrhenius(A=(0.000461,'cm^3/(mol*s)'), n=4.34, Ea=(78.9521,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/H/CdS """, @@ -29785,7 +29785,7 @@ kinetics = Arrhenius(A=(3.3e-05,'cm^3/(mol*s)'), n=4.34, Ea=(74.4752,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/CdCsS """, @@ -29798,7 +29798,7 @@ kinetics = Arrhenius(A=(0.00425,'cm^3/(mol*s)'), n=4.34, Ea=(126.943,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/H/CSS """, @@ -29811,7 +29811,7 @@ kinetics = Arrhenius(A=(0.000627,'cm^3/(mol*s)'), n=4.34, Ea=(125.687,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/CSCsS """, @@ -29824,7 +29824,7 @@ kinetics = Arrhenius(A=(0.000321,'cm^3/(mol*s)'), n=4.34, Ea=(62.4671,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/H/CtS """, @@ -29837,7 +29837,7 @@ kinetics = Arrhenius(A=(7.03e-05,'cm^3/(mol*s)'), n=4.34, Ea=(57.8647,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/CtCsS """, @@ -29850,7 +29850,7 @@ kinetics = Arrhenius(A=(0.00011,'cm^3/(mol*s)'), n=4.34, Ea=(66.4419,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/H/CbS """, @@ -29863,7 +29863,7 @@ kinetics = Arrhenius(A=(2.22e-05,'cm^3/(mol*s)'), n=4.34, Ea=(-8.7864,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/CbCsS """, @@ -29876,7 +29876,7 @@ kinetics = Arrhenius(A=(0.0115,'cm^3/(mol*s)'), n=4.34, Ea=(31.38,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2CS;CS_pri_rad """, @@ -29889,7 +29889,7 @@ kinetics = Arrhenius(A=(0.00408,'cm^3/(mol*s)'), n=4.34, Ea=(21.7568,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2CS;CS_rad/Cs """, @@ -29902,7 +29902,7 @@ kinetics = Arrhenius(A=(0.00304,'cm^3/(mol*s)'), n=4.34, Ea=(18.828,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2CS;CS_rad/S """, @@ -29915,7 +29915,7 @@ kinetics = Arrhenius(A=(0.00482,'cm^3/(mol*s)'), n=4.34, Ea=(42.2584,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2CS;CS_rad/Cd """, @@ -29928,7 +29928,7 @@ kinetics = Arrhenius(A=(0.0135,'cm^3/(mol*s)'), n=4.34, Ea=(57.3208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2CS;CS_rad/Ct """, @@ -29941,7 +29941,7 @@ kinetics = Arrhenius(A=(0.187,'cm^3/(mol*s)'), n=4.34, Ea=(18.828,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeS;H_rad """, @@ -29954,7 +29954,7 @@ kinetics = Arrhenius(A=(0.00444,'cm^3/(mol*s)'), n=4.34, Ea=(70.5004,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeS;C_methyl """, @@ -29967,7 +29967,7 @@ kinetics = Arrhenius(A=(0.000521,'cm^3/(mol*s)'), n=4.34, Ea=(53.8062,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/H2/Cs """, @@ -29980,7 +29980,7 @@ kinetics = Arrhenius(A=(0.000502,'cm^3/(mol*s)'), n=4.34, Ea=(42.8442,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/H/NonDeC """, @@ -29993,7 +29993,7 @@ kinetics = Arrhenius(A=(0.000421,'cm^3/(mol*s)'), n=4.34, Ea=(38.3254,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/Cs3 """, @@ -30006,7 +30006,7 @@ kinetics = Arrhenius(A=(0.00372,'cm^3/(mol*s)'), n=4.34, Ea=(107.78,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/H2/Cd """, @@ -30019,7 +30019,7 @@ kinetics = Arrhenius(A=(0.000959,'cm^3/(mol*s)'), n=4.34, Ea=(95.8973,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/H/CdCs """, @@ -30032,7 +30032,7 @@ kinetics = Arrhenius(A=(0.001096,'cm^3/(mol*s)'), n=4.34, Ea=(9.2048,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSCs;Cd_rad/Ct """, @@ -30045,7 +30045,7 @@ kinetics = Arrhenius(A=(0.000124,'cm^3/(mol*s)'), n=4.34, Ea=(91.3786,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/CdCs2 """, @@ -30058,7 +30058,7 @@ kinetics = Arrhenius(A=(0.000864,'cm^3/(mol*s)'), n=4.34, Ea=(134.097,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/H/CdCd """, @@ -30071,7 +30071,7 @@ kinetics = Arrhenius(A=(3.23e-05,'cm^3/(mol*s)'), n=4.34, Ea=(64.4336,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/CdCdCs """, @@ -30084,7 +30084,7 @@ kinetics = Arrhenius(A=(0.0013,'cm^3/(mol*s)'), n=4.34, Ea=(102.759,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/H2/Ct """, @@ -30097,7 +30097,7 @@ kinetics = Arrhenius(A=(0.000357,'cm^3/(mol*s)'), n=4.34, Ea=(89.9142,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/H/CtCs """, @@ -30110,7 +30110,7 @@ kinetics = Arrhenius(A=(0.000112,'cm^3/(mol*s)'), n=4.34, Ea=(87.7803,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/CtCs2 """, @@ -30123,7 +30123,7 @@ kinetics = Arrhenius(A=(0.000495,'cm^3/(mol*s)'), n=4.34, Ea=(61.5048,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/H/CtCt """, @@ -30136,7 +30136,7 @@ kinetics = Arrhenius(A=(1.66e-05,'cm^3/(mol*s)'), n=4.34, Ea=(59.4128,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/CtCtCs """, @@ -30149,7 +30149,7 @@ kinetics = Arrhenius(A=(0.00172,'cm^3/(mol*s)'), n=4.34, Ea=(96.9516,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/H2/Cb """, @@ -30162,7 +30162,7 @@ kinetics = Arrhenius(A=(0.000605,'cm^3/(mol*s)'), n=4.34, Ea=(86.0063,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/H/CbCs """, @@ -30175,7 +30175,7 @@ kinetics = Arrhenius(A=(2.47e-05,'cm^3/(mol*s)'), n=4.34, Ea=(87.613,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/CbCs2 """, @@ -30188,7 +30188,7 @@ kinetics = Arrhenius(A=(0.00478,'cm^3/(mol*s)'), n=4.34, Ea=(8.7864,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeS;Cd_pri_rad """, @@ -30201,7 +30201,7 @@ kinetics = Arrhenius(A=(0.00225,'cm^3/(mol*s)'), n=4.34, Ea=(5.4392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeS;Cd_rad/NonDeC """, @@ -30214,7 +30214,7 @@ kinetics = Arrhenius(A=(0.00221,'cm^3/(mol*s)'), n=4.34, Ea=(40.5848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeS;Cd_rad/Cd """, @@ -30227,7 +30227,7 @@ kinetics = Arrhenius(A=(0.00609,'cm^3/(mol*s)'), n=4.34, Ea=(-2.9288,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeS;Cb_rad """, @@ -30240,7 +30240,7 @@ kinetics = Arrhenius(A=(0.0021,'cm^3/(mol*s)'), n=4.34, Ea=(76.7346,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeS;Cd_Cdd_rad/H """, @@ -30253,7 +30253,7 @@ kinetics = Arrhenius(A=(0.000423,'cm^3/(mol*s)'), n=4.34, Ea=(78.1153,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/H2/S """, @@ -30266,7 +30266,7 @@ kinetics = Arrhenius(A=(0.000989,'cm^3/(mol*s)'), n=4.34, Ea=(66.2327,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/H/CsS """, @@ -30279,7 +30279,7 @@ kinetics = Arrhenius(A=(0.000478,'cm^3/(mol*s)'), n=4.34, Ea=(56.1493,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/Cs2S """, @@ -30292,7 +30292,7 @@ kinetics = Arrhenius(A=(0.00378,'cm^3/(mol*s)'), n=4.34, Ea=(62.76,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/H2/CS """, @@ -30305,7 +30305,7 @@ kinetics = Arrhenius(A=(0.0049,'cm^3/(mol*s)'), n=4.34, Ea=(68.1992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/H/CSCs """, @@ -30318,7 +30318,7 @@ kinetics = Arrhenius(A=(0.00188,'cm^3/(mol*s)'), n=4.34, Ea=(71.5464,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/CSCs2 """, @@ -30331,7 +30331,7 @@ kinetics = Arrhenius(A=(0.0191,'cm^3/(mol*s)'), n=4.34, Ea=(72.8016,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeS;Cd_rad/CS """, @@ -30344,7 +30344,7 @@ kinetics = Arrhenius(A=(0.00106,'cm^3/(mol*s)'), n=4.34, Ea=(112.591,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/H/CdS """, @@ -30357,7 +30357,7 @@ kinetics = Arrhenius(A=(0.000113,'cm^3/(mol*s)'), n=4.34, Ea=(108.115,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/CdCsS """, @@ -30370,7 +30370,7 @@ kinetics = Arrhenius(A=(0.014,'cm^3/(mol*s)'), n=4.34, Ea=(160.582,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/H/CSS """, @@ -30383,7 +30383,7 @@ kinetics = Arrhenius(A=(0.0031,'cm^3/(mol*s)'), n=4.34, Ea=(159.327,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/CSCsS """, @@ -30396,7 +30396,7 @@ kinetics = Arrhenius(A=(0.000736,'cm^3/(mol*s)'), n=4.34, Ea=(96.1065,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/H/CtS """, @@ -30409,7 +30409,7 @@ kinetics = Arrhenius(A=(0.000241,'cm^3/(mol*s)'), n=4.34, Ea=(91.5041,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/CtCsS """, @@ -30422,7 +30422,7 @@ kinetics = Arrhenius(A=(0.000253,'cm^3/(mol*s)'), n=4.34, Ea=(100.081,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/H/CbS """, @@ -30435,7 +30435,7 @@ kinetics = Arrhenius(A=(7.61e-05,'cm^3/(mol*s)'), n=4.34, Ea=(89.2029,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/CbCsS """, @@ -30448,7 +30448,7 @@ kinetics = Arrhenius(A=(0.0165,'cm^3/(mol*s)'), n=4.34, Ea=(56.9024,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeS;CS_pri_rad """, @@ -30461,7 +30461,7 @@ kinetics = Arrhenius(A=(0.00876,'cm^3/(mol*s)'), n=4.34, Ea=(48.9528,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeS;CS_rad/Cs """, @@ -30474,7 +30474,7 @@ kinetics = Arrhenius(A=(0.00468,'cm^3/(mol*s)'), n=4.34, Ea=(50.208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeS;CS_rad/S """, @@ -30487,7 +30487,7 @@ kinetics = Arrhenius(A=(0.00691,'cm^3/(mol*s)'), n=4.34, Ea=(67.7808,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeS;CS_rad/Cd """, @@ -30500,7 +30500,7 @@ kinetics = Arrhenius(A=(0.0193,'cm^3/(mol*s)'), n=4.34, Ea=(82.8432,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeS;CS_rad/Ct """, @@ -30513,7 +30513,7 @@ kinetics = Arrhenius(A=(0.5,'cm^3/(mol*s)'), n=4.34, Ea=(30.1248,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/CS;H_rad """, @@ -30526,7 +30526,7 @@ kinetics = Arrhenius(A=(0.0118,'cm^3/(mol*s)'), n=4.34, Ea=(88.3661,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/CS;C_methyl """, @@ -30539,7 +30539,7 @@ kinetics = Arrhenius(A=(0.00203,'cm^3/(mol*s)'), n=4.34, Ea=(71.6719,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/CS;C_rad/H2/Cs """, @@ -30552,7 +30552,7 @@ kinetics = Arrhenius(A=(0.00287,'cm^3/(mol*s)'), n=4.34, Ea=(60.7098,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/CS;C_rad/H/NonDeC """, @@ -30565,7 +30565,7 @@ kinetics = Arrhenius(A=(0.00351,'cm^3/(mol*s)'), n=4.34, Ea=(56.1911,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/CS;C_rad/Cs3 """, @@ -30578,7 +30578,7 @@ kinetics = Arrhenius(A=(0.0642,'cm^3/(mol*s)'), n=4.34, Ea=(125.646,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/CS;C_rad/H2/Cd """, @@ -30591,7 +30591,7 @@ kinetics = Arrhenius(A=(0.0242,'cm^3/(mol*s)'), n=4.34, Ea=(113.763,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/CS;C_rad/H/CdCs """, @@ -30604,7 +30604,7 @@ kinetics = Arrhenius(A=(0.0046,'cm^3/(mol*s)'), n=4.34, Ea=(109.244,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/CS;C_rad/CdCs2 """, @@ -30617,7 +30617,7 @@ kinetics = Arrhenius(A=(0.000362,'cm^3/(mol*s)'), n=4.34, Ea=(3.7656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2CS;Cd_rad/Ct """, @@ -30630,7 +30630,7 @@ kinetics = Arrhenius(A=(0.0966,'cm^3/(mol*s)'), n=4.34, Ea=(151.963,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/CS;C_rad/H/CdCd """, @@ -30643,7 +30643,7 @@ kinetics = Arrhenius(A=(0.00528,'cm^3/(mol*s)'), n=4.34, Ea=(136.398,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/CS;C_rad/CdCdCs """, @@ -30656,7 +30656,7 @@ kinetics = Arrhenius(A=(0.0164,'cm^3/(mol*s)'), n=4.34, Ea=(120.625,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/CS;C_rad/H2/Ct """, @@ -30669,7 +30669,7 @@ kinetics = Arrhenius(A=(0.00657,'cm^3/(mol*s)'), n=4.34, Ea=(107.78,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/CS;C_rad/H/CtCs """, @@ -30682,7 +30682,7 @@ kinetics = Arrhenius(A=(0.00301,'cm^3/(mol*s)'), n=4.34, Ea=(105.646,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/CS;C_rad/CtCs2 """, @@ -30695,7 +30695,7 @@ kinetics = Arrhenius(A=(0.0293,'cm^3/(mol*s)'), n=4.34, Ea=(110.458,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/CS;C_rad/H/CtCt """, @@ -30708,7 +30708,7 @@ kinetics = Arrhenius(A=(0.00144,'cm^3/(mol*s)'), n=4.34, Ea=(115.06,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/CS;C_rad/CtCtCs """, @@ -30721,7 +30721,7 @@ kinetics = Arrhenius(A=(0.0297,'cm^3/(mol*s)'), n=4.34, Ea=(114.817,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/CS;C_rad/H2/Cb """, @@ -30734,7 +30734,7 @@ kinetics = Arrhenius(A=(0.0153,'cm^3/(mol*s)'), n=4.34, Ea=(103.872,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/CS;C_rad/H/CbCs """, @@ -30747,7 +30747,7 @@ kinetics = Arrhenius(A=(0.000915,'cm^3/(mol*s)'), n=4.34, Ea=(105.479,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/CS;C_rad/CbCs2 """, @@ -30760,7 +30760,7 @@ kinetics = Arrhenius(A=(0.0128,'cm^3/(mol*s)'), n=4.34, Ea=(19.6648,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/CS;Cd_pri_rad """, @@ -30773,7 +30773,7 @@ kinetics = Arrhenius(A=(0.0088,'cm^3/(mol*s)'), n=4.34, Ea=(23.4304,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/CS;Cd_rad/NonDeC """, @@ -30786,7 +30786,7 @@ kinetics = Arrhenius(A=(0.00589,'cm^3/(mol*s)'), n=4.34, Ea=(51.8816,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/CS;Cd_rad/Cd """, @@ -30799,7 +30799,7 @@ kinetics = Arrhenius(A=(0.0162,'cm^3/(mol*s)'), n=4.34, Ea=(8.368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/CS;Cb_rad """, @@ -30812,7 +30812,7 @@ kinetics = Arrhenius(A=(0.0363,'cm^3/(mol*s)'), n=4.34, Ea=(94.6002,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/CS;Cd_Cdd_rad/H """, @@ -30825,7 +30825,7 @@ kinetics = Arrhenius(A=(0.00473,'cm^3/(mol*s)'), n=4.34, Ea=(95.981,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/CS;C_rad/H2/S """, @@ -30838,7 +30838,7 @@ kinetics = Arrhenius(A=(0.0162,'cm^3/(mol*s)'), n=4.34, Ea=(84.0984,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/CS;C_rad/H/CsS """, @@ -30851,7 +30851,7 @@ kinetics = Arrhenius(A=(0.0114,'cm^3/(mol*s)'), n=4.34, Ea=(74.015,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/CS;C_rad/Cs2S """, @@ -30864,7 +30864,7 @@ kinetics = Arrhenius(A=(0.0387,'cm^3/(mol*s)'), n=4.34, Ea=(107.11,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/CS;C_rad/H2/CS """, @@ -30877,7 +30877,7 @@ kinetics = Arrhenius(A=(0.0734,'cm^3/(mol*s)'), n=4.34, Ea=(119.244,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/CS;C_rad/H/CSCs """, @@ -30890,7 +30890,7 @@ kinetics = Arrhenius(A=(0.0413,'cm^3/(mol*s)'), n=4.34, Ea=(129.286,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/CS;C_rad/CSCs2 """, @@ -30903,7 +30903,7 @@ kinetics = Arrhenius(A=(0.0304,'cm^3/(mol*s)'), n=4.34, Ea=(28.4512,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/CS;Cd_rad/NonDeS """, @@ -30916,7 +30916,7 @@ kinetics = Arrhenius(A=(0.0765,'cm^3/(mol*s)'), n=4.34, Ea=(130.457,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/CS;C_rad/H/CdS """, @@ -30929,7 +30929,7 @@ kinetics = Arrhenius(A=(0.012,'cm^3/(mol*s)'), n=4.34, Ea=(125.98,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/CS;C_rad/CdCsS """, @@ -30942,7 +30942,7 @@ kinetics = Arrhenius(A=(0.602,'cm^3/(mol*s)'), n=4.34, Ea=(178.448,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/CS;C_rad/H/CSS """, @@ -30955,7 +30955,7 @@ kinetics = Arrhenius(A=(0.195,'cm^3/(mol*s)'), n=4.34, Ea=(177.192,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/CS;C_rad/CSCsS """, @@ -30968,7 +30968,7 @@ kinetics = Arrhenius(A=(0.0388,'cm^3/(mol*s)'), n=4.34, Ea=(113.972,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/CS;C_rad/H/CtS """, @@ -30981,7 +30981,7 @@ kinetics = Arrhenius(A=(0.0186,'cm^3/(mol*s)'), n=4.34, Ea=(109.37,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/CS;C_rad/CtCsS """, @@ -30994,7 +30994,7 @@ kinetics = Arrhenius(A=(0.0183,'cm^3/(mol*s)'), n=4.34, Ea=(117.947,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/CS;C_rad/H/CbS """, @@ -31007,7 +31007,7 @@ kinetics = Arrhenius(A=(0.00807,'cm^3/(mol*s)'), n=4.34, Ea=(107.069,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/CS;C_rad/CbCsS """, @@ -31020,7 +31020,7 @@ kinetics = Arrhenius(A=(0.044,'cm^3/(mol*s)'), n=4.34, Ea=(68.1992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/CS;CS_pri_rad """, @@ -31033,7 +31033,7 @@ kinetics = Arrhenius(A=(0.0342,'cm^3/(mol*s)'), n=4.34, Ea=(66.944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/CS;CS_rad/Cs """, @@ -31046,7 +31046,7 @@ kinetics = Arrhenius(A=(0.0524,'cm^3/(mol*s)'), n=4.34, Ea=(77.8224,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/CS;CS_rad/S """, @@ -31059,7 +31059,7 @@ kinetics = Arrhenius(A=(0.0184,'cm^3/(mol*s)'), n=4.34, Ea=(79.0776,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/CS;CS_rad/Cd """, @@ -31072,7 +31072,7 @@ kinetics = Arrhenius(A=(0.0515,'cm^3/(mol*s)'), n=4.34, Ea=(94.14,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/CS;CS_rad/Ct """, @@ -31085,7 +31085,7 @@ kinetics = Arrhenius(A=(0.41,'cm^3/(mol*s)'), n=4.34, Ea=(4.6024,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdS;H_rad """, @@ -31098,7 +31098,7 @@ kinetics = Arrhenius(A=(0.0097,'cm^3/(mol*s)'), n=4.34, Ea=(13.3888,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdS;C_methyl """, @@ -31111,7 +31111,7 @@ kinetics = Arrhenius(A=(0.001318,'cm^3/(mol*s)'), n=4.34, Ea=(11.7152,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdS;C_rad/H2/Cs """, @@ -31124,7 +31124,7 @@ kinetics = Arrhenius(A=(0.00147,'cm^3/(mol*s)'), n=4.34, Ea=(7.5312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdS;C_rad/H/NonDeC """, @@ -31137,7 +31137,7 @@ kinetics = Arrhenius(A=(0.001424,'cm^3/(mol*s)'), n=4.34, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdS;C_rad/Cs3 """, @@ -31150,7 +31150,7 @@ kinetics = Arrhenius(A=(0.0108,'cm^3/(mol*s)'), n=4.34, Ea=(38.9112,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdS;C_rad/H2/Cd """, @@ -31163,7 +31163,7 @@ kinetics = Arrhenius(A=(0.00322,'cm^3/(mol*s)'), n=4.34, Ea=(38.9112,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdS;C_rad/H/CdCs """, @@ -31176,7 +31176,7 @@ kinetics = Arrhenius(A=(0.000484,'cm^3/(mol*s)'), n=4.34, Ea=(33.0536,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdS;C_rad/CdCs2 """, @@ -31189,7 +31189,7 @@ kinetics = Arrhenius(A=(0.00334,'cm^3/(mol*s)'), n=4.34, Ea=(52.7184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdS;C_rad/H/CdCd """, @@ -31202,7 +31202,7 @@ kinetics = Arrhenius(A=(0.000518,'cm^3/(mol*s)'), n=4.34, Ea=(29.288,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeS;Cd_rad/Ct """, @@ -31215,7 +31215,7 @@ kinetics = Arrhenius(A=(0.0001442,'cm^3/(mol*s)'), n=4.34, Ea=(47.2792,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdS;C_rad/CdCdCs """, @@ -31228,7 +31228,7 @@ kinetics = Arrhenius(A=(0.00276,'cm^3/(mol*s)'), n=4.34, Ea=(23.012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdS;C_rad/H2/Ct """, @@ -31241,7 +31241,7 @@ kinetics = Arrhenius(A=(0.000874,'cm^3/(mol*s)'), n=4.34, Ea=(22.1752,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdS;C_rad/H/CtCs """, @@ -31254,7 +31254,7 @@ kinetics = Arrhenius(A=(0.000318,'cm^3/(mol*s)'), n=4.34, Ea=(17.9912,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdS;C_rad/CtCs2 """, @@ -31267,7 +31267,7 @@ kinetics = Arrhenius(A=(0.001012,'cm^3/(mol*s)'), n=4.34, Ea=(28.8696,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdS;C_rad/H/CtCt """, @@ -31280,7 +31280,7 @@ kinetics = Arrhenius(A=(3.94e-05,'cm^3/(mol*s)'), n=4.34, Ea=(25.5224,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdS;C_rad/CtCtCs """, @@ -31293,7 +31293,7 @@ kinetics = Arrhenius(A=(0.005,'cm^3/(mol*s)'), n=4.34, Ea=(30.1248,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdS;C_rad/H2/Cb """, @@ -31306,7 +31306,7 @@ kinetics = Arrhenius(A=(0.00204,'cm^3/(mol*s)'), n=4.34, Ea=(25.9408,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdS;C_rad/H/CbCs """, @@ -31319,7 +31319,7 @@ kinetics = Arrhenius(A=(9.62e-05,'cm^3/(mol*s)'), n=4.34, Ea=(16.736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdS;C_rad/CbCs2 """, @@ -31332,7 +31332,7 @@ kinetics = Arrhenius(A=(0.01046,'cm^3/(mol*s)'), n=4.34, Ea=(-5.8576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdS;Cd_pri_rad """, @@ -31345,7 +31345,7 @@ kinetics = Arrhenius(A=(0.0057,'cm^3/(mol*s)'), n=4.34, Ea=(-9.6232,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdS;Cd_rad/NonDeC """, @@ -31358,7 +31358,7 @@ kinetics = Arrhenius(A=(0.00482,'cm^3/(mol*s)'), n=4.34, Ea=(26.3592,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdS;Cd_rad/Cd """, @@ -31371,7 +31371,7 @@ kinetics = Arrhenius(A=(0.01332,'cm^3/(mol*s)'), n=4.34, Ea=(-17.1544,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdS;Cb_rad """, @@ -31384,7 +31384,7 @@ kinetics = Arrhenius(A=(0.0061,'cm^3/(mol*s)'), n=4.34, Ea=(28.0328,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdS;Cd_Cdd_rad/H """, @@ -31397,7 +31397,7 @@ kinetics = Arrhenius(A=(0.000808,'cm^3/(mol*s)'), n=4.34, Ea=(15.0624,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdS;C_rad/H2/S """, @@ -31410,7 +31410,7 @@ kinetics = Arrhenius(A=(0.00218,'cm^3/(mol*s)'), n=4.34, Ea=(7.5312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdS;C_rad/H/CsS """, @@ -31423,7 +31423,7 @@ kinetics = Arrhenius(A=(0.00122,'cm^3/(mol*s)'), n=4.34, Ea=(-0.8368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdS;C_rad/Cs2S """, @@ -31436,7 +31436,7 @@ kinetics = Arrhenius(A=(0.001168,'cm^3/(mol*s)'), n=4.34, Ea=(38.4928,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdS;C_rad/H2/CS """, @@ -31449,7 +31449,7 @@ kinetics = Arrhenius(A=(0.001752,'cm^3/(mol*s)'), n=4.34, Ea=(43.0952,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdS;C_rad/H/CSCs """, @@ -31462,7 +31462,7 @@ kinetics = Arrhenius(A=(0.000778,'cm^3/(mol*s)'), n=4.34, Ea=(45.6056,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdS;C_rad/CSCs2 """, @@ -31475,7 +31475,7 @@ kinetics = Arrhenius(A=(0.000918,'cm^3/(mol*s)'), n=4.34, Ea=(-40.1664,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdS;Cd_rad/NonDeS """, @@ -31488,7 +31488,7 @@ kinetics = Arrhenius(A=(0.0418,'cm^3/(mol*s)'), n=4.34, Ea=(58.576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdS;Cd_rad/CS """, @@ -31501,7 +31501,7 @@ kinetics = Arrhenius(A=(0.000332,'cm^3/(mol*s)'), n=4.34, Ea=(25.9408,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdS;C_rad/CdCsS """, @@ -31514,7 +31514,7 @@ kinetics = Arrhenius(A=(0.00378,'cm^3/(mol*s)'), n=4.34, Ea=(58.576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdS;C_rad/H/CSS """, @@ -31527,7 +31527,7 @@ kinetics = Arrhenius(A=(0.000968,'cm^3/(mol*s)'), n=4.34, Ea=(56.484,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdS;C_rad/CSCsS """, @@ -31540,7 +31540,7 @@ kinetics = Arrhenius(A=(0.00136,'cm^3/(mol*s)'), n=4.34, Ea=(25.5224,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdS;C_rad/H/CtS """, @@ -31553,7 +31553,7 @@ kinetics = Arrhenius(A=(0.000516,'cm^3/(mol*s)'), n=4.34, Ea=(21.3384,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdS;C_rad/CtCsS """, @@ -31566,7 +31566,7 @@ kinetics = Arrhenius(A=(0.000642,'cm^3/(mol*s)'), n=4.34, Ea=(23.8488,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdS;C_rad/H/CbS """, @@ -31579,7 +31579,7 @@ kinetics = Arrhenius(A=(0.000224,'cm^3/(mol*s)'), n=4.34, Ea=(12.9704,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdS;C_rad/CbCsS """, @@ -31592,7 +31592,7 @@ kinetics = Arrhenius(A=(0.036,'cm^3/(mol*s)'), n=4.34, Ea=(42.2584,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdS;CS_pri_rad """, @@ -31605,7 +31605,7 @@ kinetics = Arrhenius(A=(0.0222,'cm^3/(mol*s)'), n=4.34, Ea=(33.8904,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdS;CS_rad/Cs """, @@ -31618,7 +31618,7 @@ kinetics = Arrhenius(A=(0.00894,'cm^3/(mol*s)'), n=4.34, Ea=(31.7984,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdS;CS_rad/S """, @@ -31631,7 +31631,7 @@ kinetics = Arrhenius(A=(0.0151,'cm^3/(mol*s)'), n=4.34, Ea=(53.5552,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdS;CS_rad/Cd """, @@ -31644,7 +31644,7 @@ kinetics = Arrhenius(A=(0.0422,'cm^3/(mol*s)'), n=4.34, Ea=(68.6176,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdS;CS_rad/Ct """, @@ -31657,7 +31657,7 @@ kinetics = Arrhenius(A=(0.137,'cm^3/(mol*s)'), n=4.34, Ea=(-0.8368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CSCsS;H_rad """, @@ -31670,7 +31670,7 @@ kinetics = Arrhenius(A=(0.00324,'cm^3/(mol*s)'), n=4.34, Ea=(7.9496,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CSCsS;C_methyl """, @@ -31683,7 +31683,7 @@ kinetics = Arrhenius(A=(0.00036,'cm^3/(mol*s)'), n=4.34, Ea=(5.8576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CSCsS;C_rad/H2/Cs """, @@ -31696,7 +31696,7 @@ kinetics = Arrhenius(A=(0.000328,'cm^3/(mol*s)'), n=4.34, Ea=(0.8368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CSCsS;C_rad/H/NonDeC """, @@ -31709,7 +31709,7 @@ kinetics = Arrhenius(A=(0.000259,'cm^3/(mol*s)'), n=4.34, Ea=(-7.1128,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CSCsS;C_rad/Cs3 """, @@ -31722,7 +31722,7 @@ kinetics = Arrhenius(A=(0.00296,'cm^3/(mol*s)'), n=4.34, Ea=(28.8696,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CSCsS;C_rad/H2/Cd """, @@ -31735,7 +31735,7 @@ kinetics = Arrhenius(A=(0.000721,'cm^3/(mol*s)'), n=4.34, Ea=(28.0328,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CSCsS;C_rad/H/CdCs """, @@ -31748,7 +31748,7 @@ kinetics = Arrhenius(A=(8.84e-05,'cm^3/(mol*s)'), n=4.34, Ea=(21.7568,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CSCsS;C_rad/CdCs2 """, @@ -31761,7 +31761,7 @@ kinetics = Arrhenius(A=(0.00075,'cm^3/(mol*s)'), n=4.34, Ea=(38.4928,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CSCsS;C_rad/H/CdCd """, @@ -31774,7 +31774,7 @@ kinetics = Arrhenius(A=(2.65e-05,'cm^3/(mol*s)'), n=4.34, Ea=(32.2168,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CSCsS;C_rad/CdCdCs """, @@ -31787,7 +31787,7 @@ kinetics = Arrhenius(A=(0.00138,'cm^3/(mol*s)'), n=4.34, Ea=(40.5848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/CS;Cd_rad/Ct """, @@ -31800,7 +31800,7 @@ kinetics = Arrhenius(A=(0.000754,'cm^3/(mol*s)'), n=4.34, Ea=(13.3888,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CSCsS;C_rad/H2/Ct """, @@ -31813,7 +31813,7 @@ kinetics = Arrhenius(A=(0.000196,'cm^3/(mol*s)'), n=4.34, Ea=(11.2968,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CSCsS;C_rad/H/CtCs """, @@ -31826,7 +31826,7 @@ kinetics = Arrhenius(A=(5.8e-05,'cm^3/(mol*s)'), n=4.34, Ea=(6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CSCsS;C_rad/CtCs2 """, @@ -31839,7 +31839,7 @@ kinetics = Arrhenius(A=(0.000228,'cm^3/(mol*s)'), n=4.34, Ea=(14.2256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CSCsS;C_rad/H/CtCt """, @@ -31852,7 +31852,7 @@ kinetics = Arrhenius(A=(7.23e-06,'cm^3/(mol*s)'), n=4.34, Ea=(10.46,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CSCsS;C_rad/CtCtCs """, @@ -31865,7 +31865,7 @@ kinetics = Arrhenius(A=(0.00137,'cm^3/(mol*s)'), n=4.34, Ea=(20.0832,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CSCsS;C_rad/H2/Cb """, @@ -31878,7 +31878,7 @@ kinetics = Arrhenius(A=(0.000455,'cm^3/(mol*s)'), n=4.34, Ea=(15.4808,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CSCsS;C_rad/H/CbCs """, @@ -31891,7 +31891,7 @@ kinetics = Arrhenius(A=(1.76e-05,'cm^3/(mol*s)'), n=4.34, Ea=(5.4392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CSCsS;C_rad/CbCs2 """, @@ -31904,7 +31904,7 @@ kinetics = Arrhenius(A=(0.0035,'cm^3/(mol*s)'), n=4.34, Ea=(-10.8784,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CSCsS;Cd_pri_rad """, @@ -31917,7 +31917,7 @@ kinetics = Arrhenius(A=(0.00156,'cm^3/(mol*s)'), n=4.34, Ea=(-15.8992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CSCsS;Cd_rad/NonDeC """, @@ -31930,7 +31930,7 @@ kinetics = Arrhenius(A=(0.00161,'cm^3/(mol*s)'), n=4.34, Ea=(20.92,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CSCsS;Cd_rad/Cd """, @@ -31943,7 +31943,7 @@ kinetics = Arrhenius(A=(0.00445,'cm^3/(mol*s)'), n=4.34, Ea=(-22.1752,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CSCsS;Cb_rad """, @@ -31956,7 +31956,7 @@ kinetics = Arrhenius(A=(0.00167,'cm^3/(mol*s)'), n=4.34, Ea=(17.9912,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CSCsS;Cd_Cdd_rad/H """, @@ -31969,7 +31969,7 @@ kinetics = Arrhenius(A=(0.00026,'cm^3/(mol*s)'), n=4.34, Ea=(6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CSCsS;C_rad/H2/S """, @@ -31982,7 +31982,7 @@ kinetics = Arrhenius(A=(0.000574,'cm^3/(mol*s)'), n=4.34, Ea=(-1.6736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CSCsS;C_rad/H/CsS """, @@ -31995,7 +31995,7 @@ kinetics = Arrhenius(A=(0.000262,'cm^3/(mol*s)'), n=4.34, Ea=(-10.8784,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CSCsS;C_rad/Cs2S """, @@ -32008,7 +32008,7 @@ kinetics = Arrhenius(A=(0.000267,'cm^3/(mol*s)'), n=4.34, Ea=(26.3592,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CSCsS;C_rad/H2/CS """, @@ -32021,7 +32021,7 @@ kinetics = Arrhenius(A=(0.000327,'cm^3/(mol*s)'), n=4.34, Ea=(30.1248,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CSCsS;C_rad/H/CSCs """, @@ -32034,7 +32034,7 @@ kinetics = Arrhenius(A=(0.000119,'cm^3/(mol*s)'), n=4.34, Ea=(32.2168,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CSCsS;C_rad/CSCs2 """, @@ -32047,7 +32047,7 @@ kinetics = Arrhenius(A=(0.00021,'cm^3/(mol*s)'), n=4.34, Ea=(-52.3,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CSCsS;Cd_rad/NonDeS """, @@ -32060,7 +32060,7 @@ kinetics = Arrhenius(A=(0.014,'cm^3/(mol*s)'), n=4.34, Ea=(53.1368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CSCsS;Cd_rad/CS """, @@ -32073,7 +32073,7 @@ kinetics = Arrhenius(A=(0.000708,'cm^3/(mol*s)'), n=4.34, Ea=(20.5016,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CSCsS;C_rad/H/CdS """, @@ -32086,7 +32086,7 @@ kinetics = Arrhenius(A=(7.16e-05,'cm^3/(mol*s)'), n=4.34, Ea=(12.552,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CSCsS;C_rad/CdCsS """, @@ -32099,7 +32099,7 @@ kinetics = Arrhenius(A=(0.000832,'cm^3/(mol*s)'), n=4.34, Ea=(43.0952,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CSCsS;C_rad/H/CSS """, @@ -32112,7 +32112,7 @@ kinetics = Arrhenius(A=(0.000359,'cm^3/(mol*s)'), n=4.34, Ea=(12.552,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CSCsS;C_rad/H/CtS """, @@ -32125,7 +32125,7 @@ kinetics = Arrhenius(A=(0.000111,'cm^3/(mol*s)'), n=4.34, Ea=(7.5312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CSCsS;C_rad/CtCsS """, @@ -32138,7 +32138,7 @@ kinetics = Arrhenius(A=(0.00017,'cm^3/(mol*s)'), n=4.34, Ea=(11.2968,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CSCsS;C_rad/H/CbS """, @@ -32151,7 +32151,7 @@ kinetics = Arrhenius(A=(4.82e-05,'cm^3/(mol*s)'), n=4.34, Ea=(-0.8368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CSCsS;C_rad/CbCsS """, @@ -32164,7 +32164,7 @@ kinetics = Arrhenius(A=(0.012,'cm^3/(mol*s)'), n=4.34, Ea=(37.2376,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CSCsS;CS_pri_rad """, @@ -32177,7 +32177,7 @@ kinetics = Arrhenius(A=(0.00605,'cm^3/(mol*s)'), n=4.34, Ea=(27.6144,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CSCsS;CS_rad/Cs """, @@ -32190,7 +32190,7 @@ kinetics = Arrhenius(A=(0.00288,'cm^3/(mol*s)'), n=4.34, Ea=(23.4304,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CSCsS;CS_rad/S """, @@ -32203,7 +32203,7 @@ kinetics = Arrhenius(A=(0.00505,'cm^3/(mol*s)'), n=4.34, Ea=(48.116,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CSCsS;CS_rad/Cd """, @@ -32216,7 +32216,7 @@ kinetics = Arrhenius(A=(0.0141,'cm^3/(mol*s)'), n=4.34, Ea=(63.1784,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CSCsS;CS_rad/Ct """, @@ -32229,7 +32229,7 @@ kinetics = Arrhenius(A=(0.618,'cm^3/(mol*s)'), n=4.34, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSS;H_rad """, @@ -32242,7 +32242,7 @@ kinetics = Arrhenius(A=(0.01466,'cm^3/(mol*s)'), n=4.34, Ea=(8.7864,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSS;C_methyl """, @@ -32255,7 +32255,7 @@ kinetics = Arrhenius(A=(0.001658,'cm^3/(mol*s)'), n=4.34, Ea=(5.0208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSS;C_rad/H2/Cs """, @@ -32268,7 +32268,7 @@ kinetics = Arrhenius(A=(0.00154,'cm^3/(mol*s)'), n=4.34, Ea=(-1.6736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSS;C_rad/H/NonDeC """, @@ -32281,7 +32281,7 @@ kinetics = Arrhenius(A=(0.001244,'cm^3/(mol*s)'), n=4.34, Ea=(-11.2968,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSS;C_rad/Cs3 """, @@ -32294,7 +32294,7 @@ kinetics = Arrhenius(A=(0.00968,'cm^3/(mol*s)'), n=4.34, Ea=(23.8488,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSS;C_rad/H2/Cd """, @@ -32307,7 +32307,7 @@ kinetics = Arrhenius(A=(0.00242,'cm^3/(mol*s)'), n=4.34, Ea=(21.3384,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSS;C_rad/H/CdCs """, @@ -32320,7 +32320,7 @@ kinetics = Arrhenius(A=(0.000302,'cm^3/(mol*s)'), n=4.34, Ea=(13.3888,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSS;C_rad/CdCs2 """, @@ -32333,7 +32333,7 @@ kinetics = Arrhenius(A=(0.001784,'cm^3/(mol*s)'), n=4.34, Ea=(27.196,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSS;C_rad/H/CdCd """, @@ -32346,7 +32346,7 @@ kinetics = Arrhenius(A=(6.42e-05,'cm^3/(mol*s)'), n=4.34, Ea=(19.2464,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSS;C_rad/CdCdCs """, @@ -32359,7 +32359,7 @@ kinetics = Arrhenius(A=(0.0034,'cm^3/(mol*s)'), n=4.34, Ea=(15.8992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSS;C_rad/H2/Ct """, @@ -32372,7 +32372,7 @@ kinetics = Arrhenius(A=(0.001134,'cm^3/(mol*s)'), n=4.34, Ea=(15.0624,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdS;Cd_rad/Ct """, @@ -32385,7 +32385,7 @@ kinetics = Arrhenius(A=(0.000898,'cm^3/(mol*s)'), n=4.34, Ea=(12.552,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSS;C_rad/H/CtCs """, @@ -32398,7 +32398,7 @@ kinetics = Arrhenius(A=(0.000272,'cm^3/(mol*s)'), n=4.34, Ea=(6.276,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSS;C_rad/CtCs2 """, @@ -32411,7 +32411,7 @@ kinetics = Arrhenius(A=(0.001022,'cm^3/(mol*s)'), n=4.34, Ea=(19.2464,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSS;C_rad/H/CtCt """, @@ -32424,7 +32424,7 @@ kinetics = Arrhenius(A=(3.32e-05,'cm^3/(mol*s)'), n=4.34, Ea=(13.8072,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSS;C_rad/CtCtCs """, @@ -32437,7 +32437,7 @@ kinetics = Arrhenius(A=(0.0045,'cm^3/(mol*s)'), n=4.34, Ea=(15.0624,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSS;C_rad/H2/Cb """, @@ -32450,7 +32450,7 @@ kinetics = Arrhenius(A=(0.001522,'cm^3/(mol*s)'), n=4.34, Ea=(8.7864,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSS;C_rad/H/CbCs """, @@ -32463,7 +32463,7 @@ kinetics = Arrhenius(A=(6e-05,'cm^3/(mol*s)'), n=4.34, Ea=(-2.9288,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSS;C_rad/CbCs2 """, @@ -32476,7 +32476,7 @@ kinetics = Arrhenius(A=(0.0158,'cm^3/(mol*s)'), n=4.34, Ea=(-10.46,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSS;Cd_pri_rad """, @@ -32489,7 +32489,7 @@ kinetics = Arrhenius(A=(0.00718,'cm^3/(mol*s)'), n=4.34, Ea=(-16.736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSS;Cd_rad/NonDeC """, @@ -32502,7 +32502,7 @@ kinetics = Arrhenius(A=(0.0073,'cm^3/(mol*s)'), n=4.34, Ea=(21.7568,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSS;Cd_rad/Cd """, @@ -32515,7 +32515,7 @@ kinetics = Arrhenius(A=(0.02,'cm^3/(mol*s)'), n=4.34, Ea=(-21.7568,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSS;Cb_rad """, @@ -32528,7 +32528,7 @@ kinetics = Arrhenius(A=(0.00548,'cm^3/(mol*s)'), n=4.34, Ea=(12.9704,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSS;Cd_Cdd_rad/H """, @@ -32541,7 +32541,7 @@ kinetics = Arrhenius(A=(0.000368,'cm^3/(mol*s)'), n=4.34, Ea=(5.8576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSS;C_rad/H2/S """, @@ -32554,7 +32554,7 @@ kinetics = Arrhenius(A=(0.000828,'cm^3/(mol*s)'), n=4.34, Ea=(-3.7656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSS;C_rad/H/CsS """, @@ -32567,7 +32567,7 @@ kinetics = Arrhenius(A=(0.000386,'cm^3/(mol*s)'), n=4.34, Ea=(-14.644,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSS;C_rad/Cs2S """, @@ -32580,7 +32580,7 @@ kinetics = Arrhenius(A=(0.00298,'cm^3/(mol*s)'), n=4.34, Ea=(27.6144,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSS;C_rad/H2/CS """, @@ -32593,7 +32593,7 @@ kinetics = Arrhenius(A=(0.00372,'cm^3/(mol*s)'), n=4.34, Ea=(30.1248,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSS;C_rad/H/CSCs """, @@ -32606,7 +32606,7 @@ kinetics = Arrhenius(A=(0.001378,'cm^3/(mol*s)'), n=4.34, Ea=(30.5432,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSS;C_rad/CSCs2 """, @@ -32619,7 +32619,7 @@ kinetics = Arrhenius(A=(0.00234,'cm^3/(mol*s)'), n=4.34, Ea=(-50.6264,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSS;Cd_rad/NonDeS """, @@ -32632,7 +32632,7 @@ kinetics = Arrhenius(A=(0.0632,'cm^3/(mol*s)'), n=4.34, Ea=(53.9736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSS;Cd_rad/CS """, @@ -32645,7 +32645,7 @@ kinetics = Arrhenius(A=(0.000726,'cm^3/(mol*s)'), n=4.34, Ea=(13.8072,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSS;C_rad/H/CdS """, @@ -32658,7 +32658,7 @@ kinetics = Arrhenius(A=(7.5e-05,'cm^3/(mol*s)'), n=4.34, Ea=(4.184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSS;C_rad/CdCsS """, @@ -32671,7 +32671,7 @@ kinetics = Arrhenius(A=(0.00062,'cm^3/(mol*s)'), n=4.34, Ea=(38.9112,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSS;C_rad/CSCsS """, @@ -32684,7 +32684,7 @@ kinetics = Arrhenius(A=(0.000506,'cm^3/(mol*s)'), n=4.34, Ea=(13.8072,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSS;C_rad/H/CtS """, @@ -32697,7 +32697,7 @@ kinetics = Arrhenius(A=(0.0001598,'cm^3/(mol*s)'), n=4.34, Ea=(7.5312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSS;C_rad/CtCsS """, @@ -32710,7 +32710,7 @@ kinetics = Arrhenius(A=(0.0001738,'cm^3/(mol*s)'), n=4.34, Ea=(4.6024,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSS;C_rad/H/CbS """, @@ -32723,7 +32723,7 @@ kinetics = Arrhenius(A=(5.04e-05,'cm^3/(mol*s)'), n=4.34, Ea=(-9.2048,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSS;C_rad/CbCsS """, @@ -32736,7 +32736,7 @@ kinetics = Arrhenius(A=(0.0544,'cm^3/(mol*s)'), n=4.34, Ea=(37.656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSS;CS_pri_rad """, @@ -32749,7 +32749,7 @@ kinetics = Arrhenius(A=(0.0278,'cm^3/(mol*s)'), n=4.34, Ea=(26.7776,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSS;CS_rad/Cs """, @@ -32762,7 +32762,7 @@ kinetics = Arrhenius(A=(0.00406,'cm^3/(mol*s)'), n=4.34, Ea=(22.5936,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSS;CS_rad/S """, @@ -32775,7 +32775,7 @@ kinetics = Arrhenius(A=(0.0228,'cm^3/(mol*s)'), n=4.34, Ea=(48.9528,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSS;CS_rad/Cd """, @@ -32788,7 +32788,7 @@ kinetics = Arrhenius(A=(0.0638,'cm^3/(mol*s)'), n=4.34, Ea=(64.0152,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSS;CS_rad/Ct """, @@ -32801,7 +32801,7 @@ kinetics = Arrhenius(A=(0.000379,'cm^3/(mol*s)'), n=4.34, Ea=(9.6232,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CSCsS;Cd_rad/Ct """, @@ -32814,7 +32814,7 @@ kinetics = Arrhenius(A=(0.286,'cm^3/(mol*s)'), n=4.34, Ea=(0.8368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtS;H_rad """, @@ -32827,7 +32827,7 @@ kinetics = Arrhenius(A=(0.00678,'cm^3/(mol*s)'), n=4.34, Ea=(9.6232,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtS;C_methyl """, @@ -32840,7 +32840,7 @@ kinetics = Arrhenius(A=(0.000922,'cm^3/(mol*s)'), n=4.34, Ea=(7.9496,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtS;C_rad/H2/Cs """, @@ -32853,7 +32853,7 @@ kinetics = Arrhenius(A=(0.001028,'cm^3/(mol*s)'), n=4.34, Ea=(3.7656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtS;C_rad/H/NonDeC """, @@ -32866,7 +32866,7 @@ kinetics = Arrhenius(A=(0.000996,'cm^3/(mol*s)'), n=4.34, Ea=(-3.7656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtS;C_rad/Cs3 """, @@ -32879,7 +32879,7 @@ kinetics = Arrhenius(A=(0.00756,'cm^3/(mol*s)'), n=4.34, Ea=(35.1456,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtS;C_rad/H2/Cd """, @@ -32892,7 +32892,7 @@ kinetics = Arrhenius(A=(0.00226,'cm^3/(mol*s)'), n=4.34, Ea=(35.1456,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtS;C_rad/H/CdCs """, @@ -32905,7 +32905,7 @@ kinetics = Arrhenius(A=(0.000338,'cm^3/(mol*s)'), n=4.34, Ea=(29.288,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtS;C_rad/CdCs2 """, @@ -32918,7 +32918,7 @@ kinetics = Arrhenius(A=(0.00234,'cm^3/(mol*s)'), n=4.34, Ea=(48.9528,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtS;C_rad/H/CdCd """, @@ -32931,7 +32931,7 @@ kinetics = Arrhenius(A=(0.0001008,'cm^3/(mol*s)'), n=4.34, Ea=(43.5136,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtS;C_rad/CdCdCs """, @@ -32944,7 +32944,7 @@ kinetics = Arrhenius(A=(0.00478,'cm^3/(mol*s)'), n=4.34, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtS;C_rad/H2/Ct """, @@ -32957,7 +32957,7 @@ kinetics = Arrhenius(A=(0.001518,'cm^3/(mol*s)'), n=4.34, Ea=(24.2672,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtS;C_rad/H/CtCs """, @@ -32970,7 +32970,7 @@ kinetics = Arrhenius(A=(0.00055,'cm^3/(mol*s)'), n=4.34, Ea=(20.0832,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtS;C_rad/CtCs2 """, @@ -32983,7 +32983,7 @@ kinetics = Arrhenius(A=(0.001712,'cm^3/(mol*s)'), n=4.34, Ea=(10.46,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSS;Cd_rad/Ct """, @@ -32996,7 +32996,7 @@ kinetics = Arrhenius(A=(0.00436,'cm^3/(mol*s)'), n=4.34, Ea=(36.8192,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtS;C_rad/H/CtCt """, @@ -33009,7 +33009,7 @@ kinetics = Arrhenius(A=(0.0001698,'cm^3/(mol*s)'), n=4.34, Ea=(33.472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtS;C_rad/CtCtCs """, @@ -33022,7 +33022,7 @@ kinetics = Arrhenius(A=(0.0035,'cm^3/(mol*s)'), n=4.34, Ea=(26.3592,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtS;C_rad/H2/Cb """, @@ -33035,7 +33035,7 @@ kinetics = Arrhenius(A=(0.001422,'cm^3/(mol*s)'), n=4.34, Ea=(22.1752,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtS;C_rad/H/CbCs """, @@ -33048,7 +33048,7 @@ kinetics = Arrhenius(A=(6.72e-05,'cm^3/(mol*s)'), n=4.34, Ea=(12.9704,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtS;C_rad/CbCs2 """, @@ -33061,7 +33061,7 @@ kinetics = Arrhenius(A=(0.00732,'cm^3/(mol*s)'), n=4.34, Ea=(-9.6232,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtS;Cd_pri_rad """, @@ -33074,7 +33074,7 @@ kinetics = Arrhenius(A=(0.00398,'cm^3/(mol*s)'), n=4.34, Ea=(-13.8072,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtS;Cd_rad/NonDeC """, @@ -33087,7 +33087,7 @@ kinetics = Arrhenius(A=(0.00338,'cm^3/(mol*s)'), n=4.34, Ea=(22.5936,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtS;Cd_rad/Cd """, @@ -33100,7 +33100,7 @@ kinetics = Arrhenius(A=(0.00932,'cm^3/(mol*s)'), n=4.34, Ea=(-20.92,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtS;Cb_rad """, @@ -33113,7 +33113,7 @@ kinetics = Arrhenius(A=(0.00426,'cm^3/(mol*s)'), n=4.34, Ea=(24.2672,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtS;Cd_Cdd_rad/H """, @@ -33126,7 +33126,7 @@ kinetics = Arrhenius(A=(0.000564,'cm^3/(mol*s)'), n=4.34, Ea=(11.2968,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtS;C_rad/H2/S """, @@ -33139,7 +33139,7 @@ kinetics = Arrhenius(A=(0.001526,'cm^3/(mol*s)'), n=4.34, Ea=(3.7656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtS;C_rad/H/CsS """, @@ -33152,7 +33152,7 @@ kinetics = Arrhenius(A=(0.000854,'cm^3/(mol*s)'), n=4.34, Ea=(-4.6024,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtS;C_rad/Cs2S """, @@ -33165,7 +33165,7 @@ kinetics = Arrhenius(A=(0.001122,'cm^3/(mol*s)'), n=4.34, Ea=(42.6768,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtS;C_rad/H2/CS """, @@ -33178,7 +33178,7 @@ kinetics = Arrhenius(A=(0.001684,'cm^3/(mol*s)'), n=4.34, Ea=(47.2792,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtS;C_rad/H/CSCs """, @@ -33191,7 +33191,7 @@ kinetics = Arrhenius(A=(0.000748,'cm^3/(mol*s)'), n=4.34, Ea=(49.7896,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtS;C_rad/CSCs2 """, @@ -33204,7 +33204,7 @@ kinetics = Arrhenius(A=(0.000882,'cm^3/(mol*s)'), n=4.34, Ea=(-35.564,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtS;Cd_rad/NonDeS """, @@ -33217,7 +33217,7 @@ kinetics = Arrhenius(A=(0.0292,'cm^3/(mol*s)'), n=4.34, Ea=(54.8104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtS;Cd_rad/CS """, @@ -33230,7 +33230,7 @@ kinetics = Arrhenius(A=(0.001872,'cm^3/(mol*s)'), n=4.34, Ea=(29.7064,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtS;C_rad/H/CdS """, @@ -33243,7 +33243,7 @@ kinetics = Arrhenius(A=(0.000232,'cm^3/(mol*s)'), n=4.34, Ea=(22.1752,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtS;C_rad/CdCsS """, @@ -33256,7 +33256,7 @@ kinetics = Arrhenius(A=(0.00364,'cm^3/(mol*s)'), n=4.34, Ea=(64.4754,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtS;C_rad/H/CSS """, @@ -33269,7 +33269,7 @@ kinetics = Arrhenius(A=(0.00093,'cm^3/(mol*s)'), n=4.34, Ea=(63.2202,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtS;C_rad/CSCsS """, @@ -33282,7 +33282,7 @@ kinetics = Arrhenius(A=(0.000896,'cm^3/(mol*s)'), n=4.34, Ea=(23.4304,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtS;C_rad/CtCsS """, @@ -33295,7 +33295,7 @@ kinetics = Arrhenius(A=(0.000448,'cm^3/(mol*s)'), n=4.34, Ea=(20.0832,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtS;C_rad/H/CbS """, @@ -33308,7 +33308,7 @@ kinetics = Arrhenius(A=(0.0001562,'cm^3/(mol*s)'), n=4.34, Ea=(8.7864,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtS;C_rad/CbCsS """, @@ -33321,7 +33321,7 @@ kinetics = Arrhenius(A=(0.0252,'cm^3/(mol*s)'), n=4.34, Ea=(38.4928,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtS;CS_pri_rad """, @@ -33334,7 +33334,7 @@ kinetics = Arrhenius(A=(0.0155,'cm^3/(mol*s)'), n=4.34, Ea=(30.1248,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtS;CS_rad/Cs """, @@ -33347,7 +33347,7 @@ kinetics = Arrhenius(A=(0.00624,'cm^3/(mol*s)'), n=4.34, Ea=(28.0328,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtS;CS_rad/S """, @@ -33360,7 +33360,7 @@ kinetics = Arrhenius(A=(0.01056,'cm^3/(mol*s)'), n=4.34, Ea=(49.7896,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtS;CS_rad/Cd """, @@ -33373,7 +33373,7 @@ kinetics = Arrhenius(A=(0.0296,'cm^3/(mol*s)'), n=4.34, Ea=(64.852,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtS;CS_rad/Ct """, @@ -33386,7 +33386,7 @@ kinetics = Arrhenius(A=(0.175,'cm^3/(mol*s)'), n=4.34, Ea=(-4.184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCsS;H_rad """, @@ -33399,7 +33399,7 @@ kinetics = Arrhenius(A=(0.00416,'cm^3/(mol*s)'), n=4.34, Ea=(4.6024,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCsS;C_methyl """, @@ -33412,7 +33412,7 @@ kinetics = Arrhenius(A=(0.000461,'cm^3/(mol*s)'), n=4.34, Ea=(2.5104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCsS;C_rad/H2/Cs """, @@ -33425,7 +33425,7 @@ kinetics = Arrhenius(A=(0.00042,'cm^3/(mol*s)'), n=4.34, Ea=(-2.5104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCsS;C_rad/H/NonDeC """, @@ -33438,7 +33438,7 @@ kinetics = Arrhenius(A=(0.000332,'cm^3/(mol*s)'), n=4.34, Ea=(-10.46,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCsS;C_rad/Cs3 """, @@ -33451,7 +33451,7 @@ kinetics = Arrhenius(A=(0.00378,'cm^3/(mol*s)'), n=4.34, Ea=(25.9408,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCsS;C_rad/H2/Cd """, @@ -33464,7 +33464,7 @@ kinetics = Arrhenius(A=(0.000924,'cm^3/(mol*s)'), n=4.34, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCsS;C_rad/H/CdCs """, @@ -33477,7 +33477,7 @@ kinetics = Arrhenius(A=(0.000113,'cm^3/(mol*s)'), n=4.34, Ea=(18.4096,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCsS;C_rad/CdCs2 """, @@ -33490,7 +33490,7 @@ kinetics = Arrhenius(A=(0.000961,'cm^3/(mol*s)'), n=4.34, Ea=(42.5931,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCsS;C_rad/H/CdCd """, @@ -33503,7 +33503,7 @@ kinetics = Arrhenius(A=(3.39e-05,'cm^3/(mol*s)'), n=4.34, Ea=(28.8696,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCsS;C_rad/CdCdCs """, @@ -33516,7 +33516,7 @@ kinetics = Arrhenius(A=(0.0024,'cm^3/(mol*s)'), n=4.34, Ea=(15.8992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCsS;C_rad/H2/Ct """, @@ -33529,7 +33529,7 @@ kinetics = Arrhenius(A=(0.000622,'cm^3/(mol*s)'), n=4.34, Ea=(13.8072,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCsS;C_rad/H/CtCs """, @@ -33542,7 +33542,7 @@ kinetics = Arrhenius(A=(0.000184,'cm^3/(mol*s)'), n=4.34, Ea=(9.2048,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCsS;C_rad/CtCs2 """, @@ -33555,7 +33555,7 @@ kinetics = Arrhenius(A=(0.0018,'cm^3/(mol*s)'), n=4.34, Ea=(23.012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCsS;C_rad/H/CtCt """, @@ -33568,7 +33568,7 @@ kinetics = Arrhenius(A=(5.71e-05,'cm^3/(mol*s)'), n=4.34, Ea=(18.828,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCsS;C_rad/CtCtCs """, @@ -33581,7 +33581,7 @@ kinetics = Arrhenius(A=(0.00176,'cm^3/(mol*s)'), n=4.34, Ea=(16.736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCsS;C_rad/H2/Cb """, @@ -33594,7 +33594,7 @@ kinetics = Arrhenius(A=(0.000583,'cm^3/(mol*s)'), n=4.34, Ea=(12.1336,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCsS;C_rad/H/CbCs """, @@ -33607,7 +33607,7 @@ kinetics = Arrhenius(A=(2.25e-05,'cm^3/(mol*s)'), n=4.34, Ea=(2.092,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCsS;C_rad/CbCs2 """, @@ -33620,7 +33620,7 @@ kinetics = Arrhenius(A=(0.00448,'cm^3/(mol*s)'), n=4.34, Ea=(-14.2256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCsS;Cd_pri_rad """, @@ -33633,7 +33633,7 @@ kinetics = Arrhenius(A=(0.00199,'cm^3/(mol*s)'), n=4.34, Ea=(-19.2464,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCsS;Cd_rad/NonDeC """, @@ -33646,7 +33646,7 @@ kinetics = Arrhenius(A=(0.00207,'cm^3/(mol*s)'), n=4.34, Ea=(17.5728,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCsS;Cd_rad/Cd """, @@ -33659,7 +33659,7 @@ kinetics = Arrhenius(A=(0.0057,'cm^3/(mol*s)'), n=4.34, Ea=(-25.5224,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCsS;Cb_rad """, @@ -33672,7 +33672,7 @@ kinetics = Arrhenius(A=(0.00214,'cm^3/(mol*s)'), n=4.34, Ea=(14.644,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCsS;Cd_Cdd_rad/H """, @@ -33685,7 +33685,7 @@ kinetics = Arrhenius(A=(0.000333,'cm^3/(mol*s)'), n=4.34, Ea=(3.3472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCsS;C_rad/H2/S """, @@ -33698,7 +33698,7 @@ kinetics = Arrhenius(A=(0.000736,'cm^3/(mol*s)'), n=4.34, Ea=(-5.0208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCsS;C_rad/H/CsS """, @@ -33711,7 +33711,7 @@ kinetics = Arrhenius(A=(0.000336,'cm^3/(mol*s)'), n=4.34, Ea=(-14.2256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCsS;C_rad/Cs2S """, @@ -33724,7 +33724,7 @@ kinetics = Arrhenius(A=(0.00047,'cm^3/(mol*s)'), n=4.34, Ea=(30.9616,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCsS;C_rad/H2/CS """, @@ -33737,7 +33737,7 @@ kinetics = Arrhenius(A=(0.000575,'cm^3/(mol*s)'), n=4.34, Ea=(35.1456,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCsS;C_rad/H/CSCs """, @@ -33750,7 +33750,7 @@ kinetics = Arrhenius(A=(0.000209,'cm^3/(mol*s)'), n=4.34, Ea=(36.8192,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCsS;C_rad/CSCs2 """, @@ -33763,7 +33763,7 @@ kinetics = Arrhenius(A=(0.000369,'cm^3/(mol*s)'), n=4.34, Ea=(-47.2792,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCsS;Cd_rad/NonDeS """, @@ -33776,7 +33776,7 @@ kinetics = Arrhenius(A=(0.0179,'cm^3/(mol*s)'), n=4.34, Ea=(49.7896,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCsS;Cd_rad/CS """, @@ -33789,7 +33789,7 @@ kinetics = Arrhenius(A=(0.000907,'cm^3/(mol*s)'), n=4.34, Ea=(21.0874,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCsS;C_rad/H/CdS """, @@ -33802,7 +33802,7 @@ kinetics = Arrhenius(A=(9.18e-05,'cm^3/(mol*s)'), n=4.34, Ea=(16.6105,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCsS;C_rad/CdCsS """, @@ -33815,7 +33815,7 @@ kinetics = Arrhenius(A=(0.00146,'cm^3/(mol*s)'), n=4.34, Ea=(69.0778,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCsS;C_rad/H/CSS """, @@ -33828,7 +33828,7 @@ kinetics = Arrhenius(A=(0.000306,'cm^3/(mol*s)'), n=4.34, Ea=(67.8226,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCsS;C_rad/CSCsS """, @@ -33841,7 +33841,7 @@ kinetics = Arrhenius(A=(0.00114,'cm^3/(mol*s)'), n=4.34, Ea=(15.0624,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCsS;C_rad/H/CtS """, @@ -33854,7 +33854,7 @@ kinetics = Arrhenius(A=(0.000217,'cm^3/(mol*s)'), n=4.34, Ea=(8.5772,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCsS;C_rad/H/CbS """, @@ -33867,7 +33867,7 @@ kinetics = Arrhenius(A=(6.18e-05,'cm^3/(mol*s)'), n=4.34, Ea=(-4.184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCsS;C_rad/CbCsS """, @@ -33880,7 +33880,7 @@ kinetics = Arrhenius(A=(0.0154,'cm^3/(mol*s)'), n=4.34, Ea=(33.8904,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCsS;CS_pri_rad """, @@ -33893,7 +33893,7 @@ kinetics = Arrhenius(A=(0.00775,'cm^3/(mol*s)'), n=4.34, Ea=(24.2672,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCsS;CS_rad/Cs """, @@ -33906,7 +33906,7 @@ kinetics = Arrhenius(A=(0.00369,'cm^3/(mol*s)'), n=4.34, Ea=(20.0832,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCsS;CS_rad/S """, @@ -33919,7 +33919,7 @@ kinetics = Arrhenius(A=(0.00647,'cm^3/(mol*s)'), n=4.34, Ea=(44.7688,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCsS;CS_rad/Cd """, @@ -33932,7 +33932,7 @@ kinetics = Arrhenius(A=(0.0181,'cm^3/(mol*s)'), n=4.34, Ea=(59.8312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCsS;CS_rad/Ct """, @@ -33945,7 +33945,7 @@ kinetics = Arrhenius(A=(0.27,'cm^3/(mol*s)'), n=4.34, Ea=(6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbS;H_rad """, @@ -33958,7 +33958,7 @@ kinetics = Arrhenius(A=(0.00642,'cm^3/(mol*s)'), n=4.34, Ea=(15.4808,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbS;C_methyl """, @@ -33971,7 +33971,7 @@ kinetics = Arrhenius(A=(0.000872,'cm^3/(mol*s)'), n=4.34, Ea=(13.8072,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbS;C_rad/H2/Cs """, @@ -33984,7 +33984,7 @@ kinetics = Arrhenius(A=(0.000972,'cm^3/(mol*s)'), n=4.34, Ea=(10.0416,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbS;C_rad/H/NonDeC """, @@ -33997,7 +33997,7 @@ kinetics = Arrhenius(A=(0.000942,'cm^3/(mol*s)'), n=4.34, Ea=(2.5104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbS;C_rad/Cs3 """, @@ -34010,7 +34010,7 @@ kinetics = Arrhenius(A=(0.00712,'cm^3/(mol*s)'), n=4.34, Ea=(41.0032,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbS;C_rad/H2/Cd """, @@ -34023,7 +34023,7 @@ kinetics = Arrhenius(A=(0.00214,'cm^3/(mol*s)'), n=4.34, Ea=(41.0032,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbS;C_rad/H/CdCs """, @@ -34036,7 +34036,7 @@ kinetics = Arrhenius(A=(0.00032,'cm^3/(mol*s)'), n=4.34, Ea=(35.1456,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbS;C_rad/CdCs2 """, @@ -34049,7 +34049,7 @@ kinetics = Arrhenius(A=(0.0022,'cm^3/(mol*s)'), n=4.34, Ea=(55.2288,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbS;C_rad/H/CdCd """, @@ -34062,7 +34062,7 @@ kinetics = Arrhenius(A=(9.54e-05,'cm^3/(mol*s)'), n=4.34, Ea=(49.3712,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbS;C_rad/CdCdCs """, @@ -34075,7 +34075,7 @@ kinetics = Arrhenius(A=(0.00182,'cm^3/(mol*s)'), n=4.34, Ea=(25.5224,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbS;C_rad/H2/Ct """, @@ -34088,7 +34088,7 @@ kinetics = Arrhenius(A=(0.000578,'cm^3/(mol*s)'), n=4.34, Ea=(24.2672,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbS;C_rad/H/CtCs """, @@ -34101,7 +34101,7 @@ kinetics = Arrhenius(A=(0.00021,'cm^3/(mol*s)'), n=4.34, Ea=(20.0832,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbS;C_rad/CtCs2 """, @@ -34114,7 +34114,7 @@ kinetics = Arrhenius(A=(0.00067,'cm^3/(mol*s)'), n=4.34, Ea=(30.9616,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbS;C_rad/H/CtCt """, @@ -34127,7 +34127,7 @@ kinetics = Arrhenius(A=(2.6e-05,'cm^3/(mol*s)'), n=4.34, Ea=(28.0328,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbS;C_rad/CtCtCs """, @@ -34140,7 +34140,7 @@ kinetics = Arrhenius(A=(0.000794,'cm^3/(mol*s)'), n=4.34, Ea=(11.2968,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtS;Cd_rad/Ct """, @@ -34153,7 +34153,7 @@ kinetics = Arrhenius(A=(0.0033,'cm^3/(mol*s)'), n=4.34, Ea=(32.2168,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbS;C_rad/H2/Cb """, @@ -34166,7 +34166,7 @@ kinetics = Arrhenius(A=(0.001344,'cm^3/(mol*s)'), n=4.34, Ea=(28.0328,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbS;C_rad/H/CbCs """, @@ -34179,7 +34179,7 @@ kinetics = Arrhenius(A=(6.36e-05,'cm^3/(mol*s)'), n=4.34, Ea=(18.828,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbS;C_rad/CbCs2 """, @@ -34192,7 +34192,7 @@ kinetics = Arrhenius(A=(0.00692,'cm^3/(mol*s)'), n=4.34, Ea=(-3.3472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbS;Cd_pri_rad """, @@ -34205,7 +34205,7 @@ kinetics = Arrhenius(A=(0.00378,'cm^3/(mol*s)'), n=4.34, Ea=(-7.5312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbS;Cd_rad/NonDeC """, @@ -34218,7 +34218,7 @@ kinetics = Arrhenius(A=(0.0032,'cm^3/(mol*s)'), n=4.34, Ea=(28.4512,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbS;Cd_rad/Cd """, @@ -34231,7 +34231,7 @@ kinetics = Arrhenius(A=(0.0088,'cm^3/(mol*s)'), n=4.34, Ea=(-14.644,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbS;Cb_rad """, @@ -34244,7 +34244,7 @@ kinetics = Arrhenius(A=(0.00404,'cm^3/(mol*s)'), n=4.34, Ea=(30.1248,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbS;Cd_Cdd_rad/H """, @@ -34257,7 +34257,7 @@ kinetics = Arrhenius(A=(0.000534,'cm^3/(mol*s)'), n=4.34, Ea=(17.1544,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbS;C_rad/H2/S """, @@ -34270,7 +34270,7 @@ kinetics = Arrhenius(A=(0.001444,'cm^3/(mol*s)'), n=4.34, Ea=(9.6232,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbS;C_rad/H/CsS """, @@ -34283,7 +34283,7 @@ kinetics = Arrhenius(A=(0.000808,'cm^3/(mol*s)'), n=4.34, Ea=(1.2552,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbS;C_rad/Cs2S """, @@ -34296,7 +34296,7 @@ kinetics = Arrhenius(A=(0.000772,'cm^3/(mol*s)'), n=4.34, Ea=(40.5848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbS;C_rad/H2/CS """, @@ -34309,7 +34309,7 @@ kinetics = Arrhenius(A=(0.001158,'cm^3/(mol*s)'), n=4.34, Ea=(45.1872,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbS;C_rad/H/CSCs """, @@ -34322,7 +34322,7 @@ kinetics = Arrhenius(A=(0.000516,'cm^3/(mol*s)'), n=4.34, Ea=(47.6976,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbS;C_rad/CSCs2 """, @@ -34335,7 +34335,7 @@ kinetics = Arrhenius(A=(0.000608,'cm^3/(mol*s)'), n=4.34, Ea=(-37.656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbS;Cd_rad/NonDeS """, @@ -34348,7 +34348,7 @@ kinetics = Arrhenius(A=(0.0276,'cm^3/(mol*s)'), n=4.34, Ea=(60.668,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbS;Cd_rad/CS """, @@ -34361,7 +34361,7 @@ kinetics = Arrhenius(A=(0.001772,'cm^3/(mol*s)'), n=4.34, Ea=(35.9824,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbS;C_rad/H/CdS """, @@ -34374,7 +34374,7 @@ kinetics = Arrhenius(A=(0.00022,'cm^3/(mol*s)'), n=4.34, Ea=(28.4512,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbS;C_rad/CdCsS """, @@ -34387,7 +34387,7 @@ kinetics = Arrhenius(A=(0.0025,'cm^3/(mol*s)'), n=4.34, Ea=(60.668,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbS;C_rad/H/CSS """, @@ -34400,7 +34400,7 @@ kinetics = Arrhenius(A=(0.00064,'cm^3/(mol*s)'), n=4.34, Ea=(59.2454,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbS;C_rad/CSCsS """, @@ -34413,7 +34413,7 @@ kinetics = Arrhenius(A=(0.000898,'cm^3/(mol*s)'), n=4.34, Ea=(27.6144,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbS;C_rad/H/CtS """, @@ -34426,7 +34426,7 @@ kinetics = Arrhenius(A=(0.00034,'cm^3/(mol*s)'), n=4.34, Ea=(23.4304,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbS;C_rad/CtCsS """, @@ -34439,7 +34439,7 @@ kinetics = Arrhenius(A=(0.0001476,'cm^3/(mol*s)'), n=4.34, Ea=(15.0624,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbS;C_rad/CbCsS """, @@ -34452,7 +34452,7 @@ kinetics = Arrhenius(A=(0.0238,'cm^3/(mol*s)'), n=4.34, Ea=(44.7688,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbS;CS_pri_rad """, @@ -34465,7 +34465,7 @@ kinetics = Arrhenius(A=(0.01466,'cm^3/(mol*s)'), n=4.34, Ea=(35.9824,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbS;CS_rad/Cs """, @@ -34478,7 +34478,7 @@ kinetics = Arrhenius(A=(0.00592,'cm^3/(mol*s)'), n=4.34, Ea=(33.8904,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbS;CS_rad/S """, @@ -34491,7 +34491,7 @@ kinetics = Arrhenius(A=(0.00998,'cm^3/(mol*s)'), n=4.34, Ea=(55.6472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbS;CS_rad/Cd """, @@ -34504,7 +34504,7 @@ kinetics = Arrhenius(A=(0.028,'cm^3/(mol*s)'), n=4.34, Ea=(70.7096,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbS;CS_rad/Ct """, @@ -34517,7 +34517,7 @@ kinetics = Arrhenius(A=(0.0766,'cm^3/(mol*s)'), n=4.34, Ea=(2.092,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CbCsS;H_rad """, @@ -34530,7 +34530,7 @@ kinetics = Arrhenius(A=(0.00182,'cm^3/(mol*s)'), n=4.34, Ea=(10.8784,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CbCsS;C_methyl """, @@ -34543,7 +34543,7 @@ kinetics = Arrhenius(A=(0.000201,'cm^3/(mol*s)'), n=4.34, Ea=(8.368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CbCsS;C_rad/H2/Cs """, @@ -34556,7 +34556,7 @@ kinetics = Arrhenius(A=(0.000183,'cm^3/(mol*s)'), n=4.34, Ea=(3.7656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CbCsS;C_rad/H/NonDeC """, @@ -34569,7 +34569,7 @@ kinetics = Arrhenius(A=(0.000145,'cm^3/(mol*s)'), n=4.34, Ea=(-4.6024,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CbCsS;C_rad/Cs3 """, @@ -34582,7 +34582,7 @@ kinetics = Arrhenius(A=(0.001656,'cm^3/(mol*s)'), n=4.34, Ea=(31.7984,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CbCsS;C_rad/H2/Cd """, @@ -34595,7 +34595,7 @@ kinetics = Arrhenius(A=(0.000404,'cm^3/(mol*s)'), n=4.34, Ea=(30.9616,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CbCsS;C_rad/H/CdCs """, @@ -34608,7 +34608,7 @@ kinetics = Arrhenius(A=(4.95e-05,'cm^3/(mol*s)'), n=4.34, Ea=(24.6856,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CbCsS;C_rad/CdCs2 """, @@ -34621,7 +34621,7 @@ kinetics = Arrhenius(A=(0.00042,'cm^3/(mol*s)'), n=4.34, Ea=(44.8943,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CbCsS;C_rad/H/CdCd """, @@ -34634,7 +34634,7 @@ kinetics = Arrhenius(A=(1.48e-05,'cm^3/(mol*s)'), n=4.34, Ea=(34.7272,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CbCsS;C_rad/CdCdCs """, @@ -34647,7 +34647,7 @@ kinetics = Arrhenius(A=(0.000423,'cm^3/(mol*s)'), n=4.34, Ea=(15.8992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CbCsS;C_rad/H2/Ct """, @@ -34660,7 +34660,7 @@ kinetics = Arrhenius(A=(0.00011,'cm^3/(mol*s)'), n=4.34, Ea=(14.2256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CbCsS;C_rad/H/CtCs """, @@ -34673,7 +34673,7 @@ kinetics = Arrhenius(A=(3.25e-05,'cm^3/(mol*s)'), n=4.34, Ea=(9.6232,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CbCsS;C_rad/CtCs2 """, @@ -34686,7 +34686,7 @@ kinetics = Arrhenius(A=(0.000128,'cm^3/(mol*s)'), n=4.34, Ea=(17.1544,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CbCsS;C_rad/H/CtCt """, @@ -34699,7 +34699,7 @@ kinetics = Arrhenius(A=(4.05e-06,'cm^3/(mol*s)'), n=4.34, Ea=(13.3888,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CbCsS;C_rad/CtCtCs """, @@ -34712,7 +34712,7 @@ kinetics = Arrhenius(A=(0.000768,'cm^3/(mol*s)'), n=4.34, Ea=(23.012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CbCsS;C_rad/H2/Cb """, @@ -34725,7 +34725,7 @@ kinetics = Arrhenius(A=(0.000486,'cm^3/(mol*s)'), n=4.34, Ea=(6.276,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCsS;Cd_rad/Ct """, @@ -34738,7 +34738,7 @@ kinetics = Arrhenius(A=(0.000255,'cm^3/(mol*s)'), n=4.34, Ea=(17.9912,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CbCsS;C_rad/H/CbCs """, @@ -34751,7 +34751,7 @@ kinetics = Arrhenius(A=(9.86e-06,'cm^3/(mol*s)'), n=4.34, Ea=(8.368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CbCsS;C_rad/CbCs2 """, @@ -34764,7 +34764,7 @@ kinetics = Arrhenius(A=(0.00196,'cm^3/(mol*s)'), n=4.34, Ea=(-8.368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CbCsS;Cd_pri_rad """, @@ -34777,7 +34777,7 @@ kinetics = Arrhenius(A=(0.000872,'cm^3/(mol*s)'), n=4.34, Ea=(-12.9704,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CbCsS;Cd_rad/NonDeC """, @@ -34790,7 +34790,7 @@ kinetics = Arrhenius(A=(0.000904,'cm^3/(mol*s)'), n=4.34, Ea=(23.8488,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CbCsS;Cd_rad/Cd """, @@ -34803,7 +34803,7 @@ kinetics = Arrhenius(A=(0.00249,'cm^3/(mol*s)'), n=4.34, Ea=(-19.6648,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CbCsS;Cb_rad """, @@ -34816,7 +34816,7 @@ kinetics = Arrhenius(A=(0.000937,'cm^3/(mol*s)'), n=4.34, Ea=(20.92,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CbCsS;Cd_Cdd_rad/H """, @@ -34829,7 +34829,7 @@ kinetics = Arrhenius(A=(0.000146,'cm^3/(mol*s)'), n=4.34, Ea=(9.6232,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CbCsS;C_rad/H2/S """, @@ -34842,7 +34842,7 @@ kinetics = Arrhenius(A=(0.000322,'cm^3/(mol*s)'), n=4.34, Ea=(1.2552,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CbCsS;C_rad/H/CsS """, @@ -34855,7 +34855,7 @@ kinetics = Arrhenius(A=(0.000147,'cm^3/(mol*s)'), n=4.34, Ea=(-7.9496,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CbCsS;C_rad/Cs2S """, @@ -34868,7 +34868,7 @@ kinetics = Arrhenius(A=(0.00015,'cm^3/(mol*s)'), n=4.34, Ea=(29.288,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CbCsS;C_rad/H2/CS """, @@ -34881,7 +34881,7 @@ kinetics = Arrhenius(A=(0.000183,'cm^3/(mol*s)'), n=4.34, Ea=(33.0536,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CbCsS;C_rad/H/CSCs """, @@ -34894,7 +34894,7 @@ kinetics = Arrhenius(A=(6.65e-05,'cm^3/(mol*s)'), n=4.34, Ea=(34.7272,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CbCsS;C_rad/CSCs2 """, @@ -34907,7 +34907,7 @@ kinetics = Arrhenius(A=(0.000118,'cm^3/(mol*s)'), n=4.34, Ea=(-49.3712,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CbCsS;Cd_rad/NonDeS """, @@ -34920,7 +34920,7 @@ kinetics = Arrhenius(A=(0.00783,'cm^3/(mol*s)'), n=4.34, Ea=(55.6472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CbCsS;Cd_rad/CS """, @@ -34933,7 +34933,7 @@ kinetics = Arrhenius(A=(0.000396,'cm^3/(mol*s)'), n=4.34, Ea=(23.4304,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CbCsS;C_rad/H/CdS """, @@ -34946,7 +34946,7 @@ kinetics = Arrhenius(A=(4.01e-05,'cm^3/(mol*s)'), n=4.34, Ea=(18.9117,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CbCsS;C_rad/CdCsS """, @@ -34959,7 +34959,7 @@ kinetics = Arrhenius(A=(0.000466,'cm^3/(mol*s)'), n=4.34, Ea=(71.379,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CbCsS;C_rad/H/CSS """, @@ -34972,7 +34972,7 @@ kinetics = Arrhenius(A=(9.75e-05,'cm^3/(mol*s)'), n=4.34, Ea=(70.1238,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CbCsS;C_rad/CSCsS """, @@ -34985,7 +34985,7 @@ kinetics = Arrhenius(A=(0.000201,'cm^3/(mol*s)'), n=4.34, Ea=(15.0624,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CbCsS;C_rad/H/CtS """, @@ -34998,7 +34998,7 @@ kinetics = Arrhenius(A=(6.23e-05,'cm^3/(mol*s)'), n=4.34, Ea=(10.46,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CbCsS;C_rad/CtCsS """, @@ -35011,7 +35011,7 @@ kinetics = Arrhenius(A=(9.5e-05,'cm^3/(mol*s)'), n=4.34, Ea=(13.8072,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CbCsS;C_rad/H/CbS """, @@ -35024,7 +35024,7 @@ kinetics = Arrhenius(A=(0.00675,'cm^3/(mol*s)'), n=4.34, Ea=(39.748,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CbCsS;CS_pri_rad """, @@ -35037,7 +35037,7 @@ kinetics = Arrhenius(A=(0.00339,'cm^3/(mol*s)'), n=4.34, Ea=(30.5432,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CbCsS;CS_rad/Cs """, @@ -35050,7 +35050,7 @@ kinetics = Arrhenius(A=(0.00161,'cm^3/(mol*s)'), n=4.34, Ea=(26.3592,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CbCsS;CS_rad/S """, @@ -35063,7 +35063,7 @@ kinetics = Arrhenius(A=(0.00283,'cm^3/(mol*s)'), n=4.34, Ea=(50.6264,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CbCsS;CS_rad/Cd """, @@ -35076,7 +35076,7 @@ kinetics = Arrhenius(A=(0.00791,'cm^3/(mol*s)'), n=4.34, Ea=(66.1072,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CbCsS;CS_rad/Ct """, @@ -35089,7 +35089,7 @@ kinetics = Arrhenius(A=(1.246,'cm^3/(mol*s)'), n=4.34, Ea=(36.2334,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS_pri;H_rad """, @@ -35102,7 +35102,7 @@ kinetics = Arrhenius(A=(0.00506,'cm^3/(mol*s)'), n=4.34, Ea=(81.0022,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS_pri;C_rad/H2/Cs """, @@ -35115,7 +35115,7 @@ kinetics = Arrhenius(A=(0.00714,'cm^3/(mol*s)'), n=4.34, Ea=(70.0402,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS_pri;C_rad/H/NonDeC """, @@ -35128,7 +35128,7 @@ kinetics = Arrhenius(A=(0.00876,'cm^3/(mol*s)'), n=4.34, Ea=(65.5214,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS_pri;C_rad/Cs3 """, @@ -35141,7 +35141,7 @@ kinetics = Arrhenius(A=(0.16,'cm^3/(mol*s)'), n=4.34, Ea=(134.976,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS_pri;C_rad/H2/Cd """, @@ -35154,7 +35154,7 @@ kinetics = Arrhenius(A=(0.0604,'cm^3/(mol*s)'), n=4.34, Ea=(123.093,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS_pri;C_rad/H/CdCs """, @@ -35167,7 +35167,7 @@ kinetics = Arrhenius(A=(0.01146,'cm^3/(mol*s)'), n=4.34, Ea=(118.575,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS_pri;C_rad/CdCs2 """, @@ -35180,7 +35180,7 @@ kinetics = Arrhenius(A=(0.242,'cm^3/(mol*s)'), n=4.34, Ea=(161.293,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS_pri;C_rad/H/CdCd """, @@ -35193,7 +35193,7 @@ kinetics = Arrhenius(A=(0.01318,'cm^3/(mol*s)'), n=4.34, Ea=(113.386,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS_pri;C_rad/CdCdCs """, @@ -35206,7 +35206,7 @@ kinetics = Arrhenius(A=(0.0408,'cm^3/(mol*s)'), n=4.34, Ea=(129.955,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS_pri;C_rad/H2/Ct """, @@ -35219,7 +35219,7 @@ kinetics = Arrhenius(A=(0.01638,'cm^3/(mol*s)'), n=4.34, Ea=(117.11,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS_pri;C_rad/H/CtCs """, @@ -35232,7 +35232,7 @@ kinetics = Arrhenius(A=(0.00752,'cm^3/(mol*s)'), n=4.34, Ea=(114.976,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS_pri;C_rad/CtCs2 """, @@ -35245,7 +35245,7 @@ kinetics = Arrhenius(A=(0.0732,'cm^3/(mol*s)'), n=4.34, Ea=(87.4456,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS_pri;C_rad/H/CtCt """, @@ -35258,7 +35258,7 @@ kinetics = Arrhenius(A=(0.0036,'cm^3/(mol*s)'), n=4.34, Ea=(92.048,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS_pri;C_rad/CtCtCs """, @@ -35271,7 +35271,7 @@ kinetics = Arrhenius(A=(0.0742,'cm^3/(mol*s)'), n=4.34, Ea=(124.148,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS_pri;C_rad/H2/Cb """, @@ -35284,7 +35284,7 @@ kinetics = Arrhenius(A=(0.0382,'cm^3/(mol*s)'), n=4.34, Ea=(113.202,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS_pri;C_rad/H/CbCs """, @@ -35297,7 +35297,7 @@ kinetics = Arrhenius(A=(0.00075,'cm^3/(mol*s)'), n=4.34, Ea=(17.1544,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbS;Cd_rad/Ct """, @@ -35310,7 +35310,7 @@ kinetics = Arrhenius(A=(0.00228,'cm^3/(mol*s)'), n=4.34, Ea=(114.809,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS_pri;C_rad/CbCs2 """, @@ -35323,7 +35323,7 @@ kinetics = Arrhenius(A=(0.0318,'cm^3/(mol*s)'), n=4.34, Ea=(-3.3472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS_pri;Cd_pri_rad """, @@ -35336,7 +35336,7 @@ kinetics = Arrhenius(A=(0.022,'cm^3/(mol*s)'), n=4.34, Ea=(10.5018,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS_pri;Cd_rad/NonDeC """, @@ -35349,7 +35349,7 @@ kinetics = Arrhenius(A=(0.01468,'cm^3/(mol*s)'), n=4.34, Ea=(56.5677,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS_pri;Cd_rad/Cd """, @@ -35362,7 +35362,7 @@ kinetics = Arrhenius(A=(0.0406,'cm^3/(mol*s)'), n=4.34, Ea=(-14.644,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS_pri;Cb_rad """, @@ -35375,7 +35375,7 @@ kinetics = Arrhenius(A=(0.0904,'cm^3/(mol*s)'), n=4.34, Ea=(103.931,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS_pri;Cd_Cdd_rad/H """, @@ -35388,7 +35388,7 @@ kinetics = Arrhenius(A=(0.0118,'cm^3/(mol*s)'), n=4.34, Ea=(105.311,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS_pri;C_rad/H2/S """, @@ -35401,7 +35401,7 @@ kinetics = Arrhenius(A=(0.0404,'cm^3/(mol*s)'), n=4.34, Ea=(93.4287,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS_pri;C_rad/H/CsS """, @@ -35414,7 +35414,7 @@ kinetics = Arrhenius(A=(0.0286,'cm^3/(mol*s)'), n=4.34, Ea=(83.3453,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS_pri;C_rad/Cs2S """, @@ -35427,7 +35427,7 @@ kinetics = Arrhenius(A=(0.0966,'cm^3/(mol*s)'), n=4.34, Ea=(84.0984,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS_pri;C_rad/H2/CS """, @@ -35440,7 +35440,7 @@ kinetics = Arrhenius(A=(0.183,'cm^3/(mol*s)'), n=4.34, Ea=(96.232,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS_pri;C_rad/H/CSCs """, @@ -35453,7 +35453,7 @@ kinetics = Arrhenius(A=(0.1028,'cm^3/(mol*s)'), n=4.34, Ea=(106.274,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS_pri;C_rad/CSCs2 """, @@ -35466,7 +35466,7 @@ kinetics = Arrhenius(A=(0.0758,'cm^3/(mol*s)'), n=4.34, Ea=(27.196,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS_pri;Cd_rad/NonDeS """, @@ -35479,7 +35479,7 @@ kinetics = Arrhenius(A=(0.1272,'cm^3/(mol*s)'), n=4.34, Ea=(61.0864,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS_pri;Cd_rad/CS """, @@ -35492,7 +35492,7 @@ kinetics = Arrhenius(A=(0.1908,'cm^3/(mol*s)'), n=4.34, Ea=(139.787,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS_pri;C_rad/H/CdS """, @@ -35505,7 +35505,7 @@ kinetics = Arrhenius(A=(0.03,'cm^3/(mol*s)'), n=4.34, Ea=(135.311,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS_pri;C_rad/CdCsS """, @@ -35518,7 +35518,7 @@ kinetics = Arrhenius(A=(1.502,'cm^3/(mol*s)'), n=4.34, Ea=(187.778,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS_pri;C_rad/H/CSS """, @@ -35531,7 +35531,7 @@ kinetics = Arrhenius(A=(0.486,'cm^3/(mol*s)'), n=4.34, Ea=(186.523,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS_pri;C_rad/CSCsS """, @@ -35544,7 +35544,7 @@ kinetics = Arrhenius(A=(0.0968,'cm^3/(mol*s)'), n=4.34, Ea=(123.302,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS_pri;C_rad/H/CtS """, @@ -35557,7 +35557,7 @@ kinetics = Arrhenius(A=(0.0464,'cm^3/(mol*s)'), n=4.34, Ea=(118.7,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS_pri;C_rad/CtCsS """, @@ -35570,7 +35570,7 @@ kinetics = Arrhenius(A=(0.0458,'cm^3/(mol*s)'), n=4.34, Ea=(127.277,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS_pri;C_rad/H/CbS """, @@ -35583,7 +35583,7 @@ kinetics = Arrhenius(A=(0.0202,'cm^3/(mol*s)'), n=4.34, Ea=(116.399,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS_pri;C_rad/CbCsS """, @@ -35596,7 +35596,7 @@ kinetics = Arrhenius(A=(0.0852,'cm^3/(mol*s)'), n=4.34, Ea=(43.932,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS_pri;CS_rad/Cs """, @@ -35609,7 +35609,7 @@ kinetics = Arrhenius(A=(0.1306,'cm^3/(mol*s)'), n=4.34, Ea=(54.8104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS_pri;CS_rad/S """, @@ -35622,7 +35622,7 @@ kinetics = Arrhenius(A=(0.046,'cm^3/(mol*s)'), n=4.34, Ea=(76.0651,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS_pri;CS_rad/Cd """, @@ -35635,7 +35635,7 @@ kinetics = Arrhenius(A=(0.1286,'cm^3/(mol*s)'), n=4.34, Ea=(71.128,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS_pri;CS_rad/Ct """, @@ -35648,7 +35648,7 @@ kinetics = Arrhenius(A=(0.252,'cm^3/(mol*s)'), n=4.34, Ea=(32.7189,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeC;H_rad """, @@ -35661,7 +35661,7 @@ kinetics = Arrhenius(A=(0.00598,'cm^3/(mol*s)'), n=4.34, Ea=(94.1818,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeC;C_methyl """, @@ -35674,7 +35674,7 @@ kinetics = Arrhenius(A=(0.000966,'cm^3/(mol*s)'), n=4.34, Ea=(66.5256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/H/NonDeC """, @@ -35687,7 +35687,7 @@ kinetics = Arrhenius(A=(0.000967,'cm^3/(mol*s)'), n=4.34, Ea=(62.0069,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/Cs3 """, @@ -35700,7 +35700,7 @@ kinetics = Arrhenius(A=(0.0266,'cm^3/(mol*s)'), n=4.34, Ea=(131.461,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/H2/Cd """, @@ -35713,7 +35713,7 @@ kinetics = Arrhenius(A=(0.0082,'cm^3/(mol*s)'), n=4.34, Ea=(119.579,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/H/CdCs """, @@ -35726,7 +35726,7 @@ kinetics = Arrhenius(A=(0.00127,'cm^3/(mol*s)'), n=4.34, Ea=(115.06,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/CdCs2 """, @@ -35739,7 +35739,7 @@ kinetics = Arrhenius(A=(0.0329,'cm^3/(mol*s)'), n=4.34, Ea=(157.779,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/H/CdCd """, @@ -35752,7 +35752,7 @@ kinetics = Arrhenius(A=(0.00147,'cm^3/(mol*s)'), n=4.34, Ea=(100.416,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/CdCdCs """, @@ -35765,7 +35765,7 @@ kinetics = Arrhenius(A=(0.00678,'cm^3/(mol*s)'), n=4.34, Ea=(126.44,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/H2/Ct """, @@ -35778,7 +35778,7 @@ kinetics = Arrhenius(A=(0.00222,'cm^3/(mol*s)'), n=4.34, Ea=(113.596,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/H/CtCs """, @@ -35791,7 +35791,7 @@ kinetics = Arrhenius(A=(0.000833,'cm^3/(mol*s)'), n=4.34, Ea=(111.462,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/CtCs2 """, @@ -35804,7 +35804,7 @@ kinetics = Arrhenius(A=(0.00998,'cm^3/(mol*s)'), n=4.34, Ea=(75.312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/H/CtCt """, @@ -35817,7 +35817,7 @@ kinetics = Arrhenius(A=(0.000401,'cm^3/(mol*s)'), n=4.34, Ea=(79.0776,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/CtCtCs """, @@ -35830,7 +35830,7 @@ kinetics = Arrhenius(A=(0.0123,'cm^3/(mol*s)'), n=4.34, Ea=(120.633,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/H2/Cb """, @@ -35843,7 +35843,7 @@ kinetics = Arrhenius(A=(0.00517,'cm^3/(mol*s)'), n=4.34, Ea=(109.688,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/H/CbCs """, @@ -35856,7 +35856,7 @@ kinetics = Arrhenius(A=(0.000253,'cm^3/(mol*s)'), n=4.34, Ea=(111.294,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/CbCs2 """, @@ -35869,7 +35869,7 @@ kinetics = Arrhenius(A=(0.000212,'cm^3/(mol*s)'), n=4.34, Ea=(12.552,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CbCsS;Cd_rad/Ct """, @@ -35882,7 +35882,7 @@ kinetics = Arrhenius(A=(0.00645,'cm^3/(mol*s)'), n=4.34, Ea=(-6.276,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeC;Cd_pri_rad """, @@ -35895,7 +35895,7 @@ kinetics = Arrhenius(A=(0.00363,'cm^3/(mol*s)'), n=4.34, Ea=(-3.3472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeC;Cd_rad/NonDeC """, @@ -35908,7 +35908,7 @@ kinetics = Arrhenius(A=(0.00298,'cm^3/(mol*s)'), n=4.34, Ea=(53.0531,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeC;Cd_rad/Cd """, @@ -35921,7 +35921,7 @@ kinetics = Arrhenius(A=(0.0082,'cm^3/(mol*s)'), n=4.34, Ea=(-17.5728,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeC;Cb_rad """, @@ -35934,7 +35934,7 @@ kinetics = Arrhenius(A=(0.015,'cm^3/(mol*s)'), n=4.34, Ea=(100.416,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeC;Cd_Cdd_rad/H """, @@ -35947,7 +35947,7 @@ kinetics = Arrhenius(A=(0.0023,'cm^3/(mol*s)'), n=4.34, Ea=(101.797,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/H2/S """, @@ -35960,7 +35960,7 @@ kinetics = Arrhenius(A=(0.00372,'cm^3/(mol*s)'), n=4.34, Ea=(79.8307,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/Cs2S """, @@ -35973,7 +35973,7 @@ kinetics = Arrhenius(A=(0.0134,'cm^3/(mol*s)'), n=4.34, Ea=(77.6969,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/H2/CS """, @@ -35986,7 +35986,7 @@ kinetics = Arrhenius(A=(0.0207,'cm^3/(mol*s)'), n=4.34, Ea=(85.772,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/H/CSCs """, @@ -35999,7 +35999,7 @@ kinetics = Arrhenius(A=(0.00951,'cm^3/(mol*s)'), n=4.34, Ea=(95.3952,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/CSCs2 """, @@ -36012,7 +36012,7 @@ kinetics = Arrhenius(A=(0.0105,'cm^3/(mol*s)'), n=4.34, Ea=(-4.184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeC;Cd_rad/NonDeS """, @@ -36025,7 +36025,7 @@ kinetics = Arrhenius(A=(0.0258,'cm^3/(mol*s)'), n=4.34, Ea=(57.7392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeC;Cd_rad/CS """, @@ -36038,7 +36038,7 @@ kinetics = Arrhenius(A=(0.0306,'cm^3/(mol*s)'), n=4.34, Ea=(136.273,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/H/CdS """, @@ -36051,7 +36051,7 @@ kinetics = Arrhenius(A=(0.00391,'cm^3/(mol*s)'), n=4.34, Ea=(131.796,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/CdCsS """, @@ -36064,7 +36064,7 @@ kinetics = Arrhenius(A=(0.2,'cm^3/(mol*s)'), n=4.34, Ea=(184.263,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/H/CSS """, @@ -36077,7 +36077,7 @@ kinetics = Arrhenius(A=(0.053,'cm^3/(mol*s)'), n=4.34, Ea=(183.008,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/CSCsS """, @@ -36090,7 +36090,7 @@ kinetics = Arrhenius(A=(0.0155,'cm^3/(mol*s)'), n=4.34, Ea=(119.788,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/H/CtS """, @@ -36103,7 +36103,7 @@ kinetics = Arrhenius(A=(0.00608,'cm^3/(mol*s)'), n=4.34, Ea=(115.186,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/CtCsS """, @@ -36116,7 +36116,7 @@ kinetics = Arrhenius(A=(0.00733,'cm^3/(mol*s)'), n=4.34, Ea=(123.763,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/H/CbS """, @@ -36129,7 +36129,7 @@ kinetics = Arrhenius(A=(0.00263,'cm^3/(mol*s)'), n=4.34, Ea=(112.884,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/CbCsS """, @@ -36142,7 +36142,7 @@ kinetics = Arrhenius(A=(0.0222,'cm^3/(mol*s)'), n=4.34, Ea=(41.84,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeC;CS_pri_rad """, @@ -36155,7 +36155,7 @@ kinetics = Arrhenius(A=(0.0255,'cm^3/(mol*s)'), n=4.34, Ea=(48.5344,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeC;CS_rad/S """, @@ -36168,7 +36168,7 @@ kinetics = Arrhenius(A=(0.00931,'cm^3/(mol*s)'), n=4.34, Ea=(72.5506,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeC;CS_rad/Cd """, @@ -36181,7 +36181,7 @@ kinetics = Arrhenius(A=(0.026,'cm^3/(mol*s)'), n=4.34, Ea=(68.1992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeC;CS_rad/Ct """, @@ -36194,7 +36194,7 @@ kinetics = Arrhenius(A=(0.246,'cm^3/(mol*s)'), n=4.34, Ea=(46.9026,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeS;H_rad """, @@ -36207,7 +36207,7 @@ kinetics = Arrhenius(A=(0.00582,'cm^3/(mol*s)'), n=4.34, Ea=(108.366,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeS;C_methyl """, @@ -36220,7 +36220,7 @@ kinetics = Arrhenius(A=(0.000963,'cm^3/(mol*s)'), n=4.34, Ea=(91.6714,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/H2/Cs """, @@ -36233,7 +36233,7 @@ kinetics = Arrhenius(A=(0.00131,'cm^3/(mol*s)'), n=4.34, Ea=(80.7094,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/H/NonDeC """, @@ -36246,7 +36246,7 @@ kinetics = Arrhenius(A=(0.00155,'cm^3/(mol*s)'), n=4.34, Ea=(76.1906,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/Cs3 """, @@ -36259,7 +36259,7 @@ kinetics = Arrhenius(A=(0.025,'cm^3/(mol*s)'), n=4.34, Ea=(145.645,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/H2/Cd """, @@ -36272,7 +36272,7 @@ kinetics = Arrhenius(A=(0.00908,'cm^3/(mol*s)'), n=4.34, Ea=(133.762,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/H/CdCs """, @@ -36285,7 +36285,7 @@ kinetics = Arrhenius(A=(0.00166,'cm^3/(mol*s)'), n=4.34, Ea=(129.244,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/CdCs2 """, @@ -36298,7 +36298,7 @@ kinetics = Arrhenius(A=(0.0297,'cm^3/(mol*s)'), n=4.34, Ea=(171.962,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/H/CdCd """, @@ -36311,7 +36311,7 @@ kinetics = Arrhenius(A=(0.00157,'cm^3/(mol*s)'), n=4.34, Ea=(80.3328,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/CdCdCs """, @@ -36324,7 +36324,7 @@ kinetics = Arrhenius(A=(0.00636,'cm^3/(mol*s)'), n=4.34, Ea=(140.624,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/H2/Ct """, @@ -36337,7 +36337,7 @@ kinetics = Arrhenius(A=(0.00246,'cm^3/(mol*s)'), n=4.34, Ea=(127.779,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/H/CtCs """, @@ -36350,7 +36350,7 @@ kinetics = Arrhenius(A=(0.00109,'cm^3/(mol*s)'), n=4.34, Ea=(125.646,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/CtCs2 """, @@ -36363,7 +36363,7 @@ kinetics = Arrhenius(A=(0.00902,'cm^3/(mol*s)'), n=4.34, Ea=(63.5131,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/H/CtCt """, @@ -36376,7 +36376,7 @@ kinetics = Arrhenius(A=(0.000428,'cm^3/(mol*s)'), n=4.34, Ea=(61.0446,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/CtCtCs """, @@ -36389,7 +36389,7 @@ kinetics = Arrhenius(A=(0.0116,'cm^3/(mol*s)'), n=4.34, Ea=(134.817,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/H2/Cb """, @@ -36402,7 +36402,7 @@ kinetics = Arrhenius(A=(0.00573,'cm^3/(mol*s)'), n=4.34, Ea=(123.872,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/H/CbCs """, @@ -36415,7 +36415,7 @@ kinetics = Arrhenius(A=(0.00033,'cm^3/(mol*s)'), n=4.34, Ea=(125.478,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/CbCs2 """, @@ -36428,7 +36428,7 @@ kinetics = Arrhenius(A=(0.00627,'cm^3/(mol*s)'), n=4.34, Ea=(-10.0416,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeS;Cd_pri_rad """, @@ -36441,7 +36441,7 @@ kinetics = Arrhenius(A=(0.00344,'cm^3/(mol*s)'), n=4.34, Ea=(18.0749,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS_pri;Cd_rad/Ct """, @@ -36454,7 +36454,7 @@ kinetics = Arrhenius(A=(0.00417,'cm^3/(mol*s)'), n=4.34, Ea=(-9.6232,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeS;Cd_rad/NonDeC """, @@ -36467,7 +36467,7 @@ kinetics = Arrhenius(A=(0.0029,'cm^3/(mol*s)'), n=4.34, Ea=(67.2369,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeS;Cd_rad/Cd """, @@ -36480,7 +36480,7 @@ kinetics = Arrhenius(A=(0.00798,'cm^3/(mol*s)'), n=4.34, Ea=(-21.3384,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeS;Cb_rad """, @@ -36493,7 +36493,7 @@ kinetics = Arrhenius(A=(0.0141,'cm^3/(mol*s)'), n=4.34, Ea=(114.6,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeS;Cd_Cdd_rad/H """, @@ -36506,7 +36506,7 @@ kinetics = Arrhenius(A=(0.000612,'cm^3/(mol*s)'), n=4.34, Ea=(115.98,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/H2/S """, @@ -36519,7 +36519,7 @@ kinetics = Arrhenius(A=(0.00202,'cm^3/(mol*s)'), n=4.34, Ea=(104.098,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/H/CsS """, @@ -36532,7 +36532,7 @@ kinetics = Arrhenius(A=(0.00137,'cm^3/(mol*s)'), n=4.34, Ea=(94.0145,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/Cs2S """, @@ -36545,7 +36545,7 @@ kinetics = Arrhenius(A=(0.00454,'cm^3/(mol*s)'), n=4.34, Ea=(91.8806,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/H2/CS """, @@ -36558,7 +36558,7 @@ kinetics = Arrhenius(A=(0.00829,'cm^3/(mol*s)'), n=4.34, Ea=(80.542,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/H/CSCs """, @@ -36571,7 +36571,7 @@ kinetics = Arrhenius(A=(0.00449,'cm^3/(mol*s)'), n=4.34, Ea=(77.404,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/CSCs2 """, @@ -36584,7 +36584,7 @@ kinetics = Arrhenius(A=(0.00357,'cm^3/(mol*s)'), n=4.34, Ea=(-17.5728,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeS;Cd_rad/NonDeS """, @@ -36597,7 +36597,7 @@ kinetics = Arrhenius(A=(0.0251,'cm^3/(mol*s)'), n=4.34, Ea=(53.9736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeS;Cd_rad/CS """, @@ -36610,7 +36610,7 @@ kinetics = Arrhenius(A=(0.00783,'cm^3/(mol*s)'), n=4.34, Ea=(150.457,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/H/CdS """, @@ -36623,7 +36623,7 @@ kinetics = Arrhenius(A=(0.00118,'cm^3/(mol*s)'), n=4.34, Ea=(145.98,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/CdCsS """, @@ -36636,7 +36636,7 @@ kinetics = Arrhenius(A=(0.0186,'cm^3/(mol*s)'), n=4.34, Ea=(198.447,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/H/CSS """, @@ -36649,7 +36649,7 @@ kinetics = Arrhenius(A=(0.00579,'cm^3/(mol*s)'), n=4.34, Ea=(197.192,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/CSCsS """, @@ -36662,7 +36662,7 @@ kinetics = Arrhenius(A=(0.00397,'cm^3/(mol*s)'), n=4.34, Ea=(133.972,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/H/CtS """, @@ -36675,7 +36675,7 @@ kinetics = Arrhenius(A=(0.00184,'cm^3/(mol*s)'), n=4.34, Ea=(129.369,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/CtCsS """, @@ -36688,7 +36688,7 @@ kinetics = Arrhenius(A=(0.00188,'cm^3/(mol*s)'), n=4.34, Ea=(137.946,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/H/CbS """, @@ -36701,7 +36701,7 @@ kinetics = Arrhenius(A=(0.000795,'cm^3/(mol*s)'), n=4.34, Ea=(127.068,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/CbCsS """, @@ -36714,7 +36714,7 @@ kinetics = Arrhenius(A=(0.0216,'cm^3/(mol*s)'), n=4.34, Ea=(38.0744,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeS;CS_pri_rad """, @@ -36727,7 +36727,7 @@ kinetics = Arrhenius(A=(0.0162,'cm^3/(mol*s)'), n=4.34, Ea=(33.8904,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeS;CS_rad/Cs """, @@ -36740,7 +36740,7 @@ kinetics = Arrhenius(A=(0.00906,'cm^3/(mol*s)'), n=4.34, Ea=(86.7343,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeS;CS_rad/Cd """, @@ -36753,7 +36753,7 @@ kinetics = Arrhenius(A=(0.0253,'cm^3/(mol*s)'), n=4.34, Ea=(64.4336,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeS;CS_rad/Ct """, @@ -36766,7 +36766,7 @@ kinetics = Arrhenius(A=(0.216,'cm^3/(mol*s)'), n=4.34, Ea=(5.0208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Cd;H_rad """, @@ -36779,7 +36779,7 @@ kinetics = Arrhenius(A=(0.00512,'cm^3/(mol*s)'), n=4.34, Ea=(21.6313,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Cd;C_methyl """, @@ -36792,7 +36792,7 @@ kinetics = Arrhenius(A=(0.000879,'cm^3/(mol*s)'), n=4.34, Ea=(19.6648,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Cd;C_rad/H2/Cs """, @@ -36805,7 +36805,7 @@ kinetics = Arrhenius(A=(0.00124,'cm^3/(mol*s)'), n=4.34, Ea=(23.4304,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Cd;C_rad/H/NonDeC """, @@ -36818,7 +36818,7 @@ kinetics = Arrhenius(A=(0.00152,'cm^3/(mol*s)'), n=4.34, Ea=(23.4304,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Cd;C_rad/Cs3 """, @@ -36831,7 +36831,7 @@ kinetics = Arrhenius(A=(0.0278,'cm^3/(mol*s)'), n=4.34, Ea=(67.3624,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Cd;C_rad/H2/Cd """, @@ -36844,7 +36844,7 @@ kinetics = Arrhenius(A=(0.0105,'cm^3/(mol*s)'), n=4.34, Ea=(74.8936,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Cd;C_rad/H/CdCs """, @@ -36857,7 +36857,7 @@ kinetics = Arrhenius(A=(0.00199,'cm^3/(mol*s)'), n=4.34, Ea=(76.9856,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Cd;C_rad/CdCs2 """, @@ -36870,7 +36870,7 @@ kinetics = Arrhenius(A=(0.0418,'cm^3/(mol*s)'), n=4.34, Ea=(109.621,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Cd;C_rad/H/CdCd """, @@ -36883,7 +36883,7 @@ kinetics = Arrhenius(A=(0.00228,'cm^3/(mol*s)'), n=4.34, Ea=(111.294,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Cd;C_rad/CdCdCs """, @@ -36896,7 +36896,7 @@ kinetics = Arrhenius(A=(0.00707,'cm^3/(mol*s)'), n=4.34, Ea=(53.8899,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Cd;C_rad/H2/Ct """, @@ -36909,7 +36909,7 @@ kinetics = Arrhenius(A=(0.00284,'cm^3/(mol*s)'), n=4.34, Ea=(58.1576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Cd;C_rad/H/CtCs """, @@ -36922,7 +36922,7 @@ kinetics = Arrhenius(A=(0.0013,'cm^3/(mol*s)'), n=4.34, Ea=(61.9232,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Cd;C_rad/CtCs2 """, @@ -36935,7 +36935,7 @@ kinetics = Arrhenius(A=(0.0127,'cm^3/(mol*s)'), n=4.34, Ea=(85.3536,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Cd;C_rad/H/CtCt """, @@ -36948,7 +36948,7 @@ kinetics = Arrhenius(A=(0.000624,'cm^3/(mol*s)'), n=4.34, Ea=(89.956,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Cd;C_rad/CtCtCs """, @@ -36961,7 +36961,7 @@ kinetics = Arrhenius(A=(0.0129,'cm^3/(mol*s)'), n=4.34, Ea=(58.576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Cd;C_rad/H2/Cb """, @@ -36974,7 +36974,7 @@ kinetics = Arrhenius(A=(0.00661,'cm^3/(mol*s)'), n=4.34, Ea=(62.3416,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Cd;C_rad/H/CbCs """, @@ -36987,7 +36987,7 @@ kinetics = Arrhenius(A=(0.000395,'cm^3/(mol*s)'), n=4.34, Ea=(60.668,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Cd;C_rad/CbCs2 """, @@ -37000,7 +37000,7 @@ kinetics = Arrhenius(A=(0.00552,'cm^3/(mol*s)'), n=4.34, Ea=(-5.0208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Cd;Cd_pri_rad """, @@ -37013,7 +37013,7 @@ kinetics = Arrhenius(A=(0.0038,'cm^3/(mol*s)'), n=4.34, Ea=(-1.6736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Cd;Cd_rad/NonDeC """, @@ -37026,7 +37026,7 @@ kinetics = Arrhenius(A=(0.000699,'cm^3/(mol*s)'), n=4.34, Ea=(14.644,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeC;Cd_rad/Ct """, @@ -37039,7 +37039,7 @@ kinetics = Arrhenius(A=(0.00255,'cm^3/(mol*s)'), n=4.34, Ea=(26.7776,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Cd;Cd_rad/Cd """, @@ -37052,7 +37052,7 @@ kinetics = Arrhenius(A=(0.00702,'cm^3/(mol*s)'), n=4.34, Ea=(-16.736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Cd;Cb_rad """, @@ -37065,7 +37065,7 @@ kinetics = Arrhenius(A=(0.0157,'cm^3/(mol*s)'), n=4.34, Ea=(56.484,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Cd;Cd_Cdd_rad/H """, @@ -37078,7 +37078,7 @@ kinetics = Arrhenius(A=(0.00205,'cm^3/(mol*s)'), n=4.34, Ea=(35.9824,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Cd;C_rad/H2/S """, @@ -37091,7 +37091,7 @@ kinetics = Arrhenius(A=(0.007,'cm^3/(mol*s)'), n=4.34, Ea=(35.9824,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Cd;C_rad/H/CsS """, @@ -37104,7 +37104,7 @@ kinetics = Arrhenius(A=(0.00495,'cm^3/(mol*s)'), n=4.34, Ea=(35.1456,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Cd;C_rad/Cs2S """, @@ -37117,7 +37117,7 @@ kinetics = Arrhenius(A=(0.0167,'cm^3/(mol*s)'), n=4.34, Ea=(82.0064,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Cd;C_rad/H2/CS """, @@ -37130,7 +37130,7 @@ kinetics = Arrhenius(A=(0.0317,'cm^3/(mol*s)'), n=4.34, Ea=(94.14,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Cd;C_rad/H/CSCs """, @@ -37143,7 +37143,7 @@ kinetics = Arrhenius(A=(0.0178,'cm^3/(mol*s)'), n=4.34, Ea=(104.6,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Cd;C_rad/CSCs2 """, @@ -37156,7 +37156,7 @@ kinetics = Arrhenius(A=(0.0132,'cm^3/(mol*s)'), n=4.34, Ea=(3.7656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Cd;Cd_rad/NonDeS """, @@ -37169,7 +37169,7 @@ kinetics = Arrhenius(A=(0.0221,'cm^3/(mol*s)'), n=4.34, Ea=(58.9944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Cd;Cd_rad/CS """, @@ -37182,7 +37182,7 @@ kinetics = Arrhenius(A=(0.0331,'cm^3/(mol*s)'), n=4.34, Ea=(82.4248,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Cd;C_rad/H/CdS """, @@ -37195,7 +37195,7 @@ kinetics = Arrhenius(A=(0.00519,'cm^3/(mol*s)'), n=4.34, Ea=(82.4248,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Cd;C_rad/CdCsS """, @@ -37208,7 +37208,7 @@ kinetics = Arrhenius(A=(0.26,'cm^3/(mol*s)'), n=4.34, Ea=(122.591,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Cd;C_rad/H/CSS """, @@ -37221,7 +37221,7 @@ kinetics = Arrhenius(A=(0.0843,'cm^3/(mol*s)'), n=4.34, Ea=(128.03,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Cd;C_rad/CSCsS """, @@ -37234,7 +37234,7 @@ kinetics = Arrhenius(A=(0.0168,'cm^3/(mol*s)'), n=4.34, Ea=(74.4752,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Cd;C_rad/H/CtS """, @@ -37247,7 +37247,7 @@ kinetics = Arrhenius(A=(0.00806,'cm^3/(mol*s)'), n=4.34, Ea=(77.8224,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Cd;C_rad/CtCsS """, @@ -37260,7 +37260,7 @@ kinetics = Arrhenius(A=(0.00793,'cm^3/(mol*s)'), n=4.34, Ea=(73.22,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Cd;C_rad/H/CbS """, @@ -37273,7 +37273,7 @@ kinetics = Arrhenius(A=(0.00349,'cm^3/(mol*s)'), n=4.34, Ea=(69.4544,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Cd;C_rad/CbCsS """, @@ -37286,7 +37286,7 @@ kinetics = Arrhenius(A=(0.019,'cm^3/(mol*s)'), n=4.34, Ea=(43.0952,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Cd;CS_pri_rad """, @@ -37299,7 +37299,7 @@ kinetics = Arrhenius(A=(0.0148,'cm^3/(mol*s)'), n=4.34, Ea=(41.84,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Cd;CS_rad/Cs """, @@ -37312,7 +37312,7 @@ kinetics = Arrhenius(A=(0.0227,'cm^3/(mol*s)'), n=4.34, Ea=(52.7184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Cd;CS_rad/S """, @@ -37325,7 +37325,7 @@ kinetics = Arrhenius(A=(0.0223,'cm^3/(mol*s)'), n=4.34, Ea=(69.036,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Cd;CS_rad/Ct """, @@ -37338,7 +37338,7 @@ kinetics = Arrhenius(A=(0.26,'cm^3/(mol*s)'), n=4.34, Ea=(85.7302,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Ct;H_rad """, @@ -37351,7 +37351,7 @@ kinetics = Arrhenius(A=(0.00615,'cm^3/(mol*s)'), n=4.34, Ea=(147.193,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Ct;C_methyl """, @@ -37364,7 +37364,7 @@ kinetics = Arrhenius(A=(0.00106,'cm^3/(mol*s)'), n=4.34, Ea=(130.499,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Ct;C_rad/H2/Cs """, @@ -37377,7 +37377,7 @@ kinetics = Arrhenius(A=(0.00149,'cm^3/(mol*s)'), n=4.34, Ea=(119.537,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Ct;C_rad/H/NonDeC """, @@ -37390,7 +37390,7 @@ kinetics = Arrhenius(A=(0.00183,'cm^3/(mol*s)'), n=4.34, Ea=(115.018,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Ct;C_rad/Cs3 """, @@ -37403,7 +37403,7 @@ kinetics = Arrhenius(A=(0.0334,'cm^3/(mol*s)'), n=4.34, Ea=(184.473,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Ct;C_rad/H2/Cd """, @@ -37416,7 +37416,7 @@ kinetics = Arrhenius(A=(0.0126,'cm^3/(mol*s)'), n=4.34, Ea=(172.59,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Ct;C_rad/H/CdCs """, @@ -37429,7 +37429,7 @@ kinetics = Arrhenius(A=(0.00239,'cm^3/(mol*s)'), n=4.34, Ea=(168.071,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Ct;C_rad/CdCs2 """, @@ -37442,7 +37442,7 @@ kinetics = Arrhenius(A=(0.0502,'cm^3/(mol*s)'), n=4.34, Ea=(210.79,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Ct;C_rad/H/CdCd """, @@ -37455,7 +37455,7 @@ kinetics = Arrhenius(A=(0.00275,'cm^3/(mol*s)'), n=4.34, Ea=(111.671,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Ct;C_rad/CdCdCs """, @@ -37468,7 +37468,7 @@ kinetics = Arrhenius(A=(0.0085,'cm^3/(mol*s)'), n=4.34, Ea=(179.452,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Ct;C_rad/H2/Ct """, @@ -37481,7 +37481,7 @@ kinetics = Arrhenius(A=(0.00341,'cm^3/(mol*s)'), n=4.34, Ea=(166.607,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Ct;C_rad/H/CtCs """, @@ -37494,7 +37494,7 @@ kinetics = Arrhenius(A=(0.00157,'cm^3/(mol*s)'), n=4.34, Ea=(164.473,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Ct;C_rad/CtCs2 """, @@ -37507,7 +37507,7 @@ kinetics = Arrhenius(A=(0.0153,'cm^3/(mol*s)'), n=4.34, Ea=(102.341,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Ct;C_rad/H/CtCt """, @@ -37520,7 +37520,7 @@ kinetics = Arrhenius(A=(0.00075,'cm^3/(mol*s)'), n=4.34, Ea=(99.8721,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Ct;C_rad/CtCtCs """, @@ -37533,7 +37533,7 @@ kinetics = Arrhenius(A=(0.0155,'cm^3/(mol*s)'), n=4.34, Ea=(173.644,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Ct;C_rad/H2/Cb """, @@ -37546,7 +37546,7 @@ kinetics = Arrhenius(A=(0.00794,'cm^3/(mol*s)'), n=4.34, Ea=(162.699,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Ct;C_rad/H/CbCs """, @@ -37559,7 +37559,7 @@ kinetics = Arrhenius(A=(0.000475,'cm^3/(mol*s)'), n=4.34, Ea=(164.306,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Ct;C_rad/CbCs2 """, @@ -37572,7 +37572,7 @@ kinetics = Arrhenius(A=(0.00663,'cm^3/(mol*s)'), n=4.34, Ea=(-8.368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Ct;Cd_pri_rad """, @@ -37585,7 +37585,7 @@ kinetics = Arrhenius(A=(0.00457,'cm^3/(mol*s)'), n=4.34, Ea=(-5.0208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Ct;Cd_rad/NonDeC """, @@ -37598,7 +37598,7 @@ kinetics = Arrhenius(A=(0.00306,'cm^3/(mol*s)'), n=4.34, Ea=(106.064,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Ct;Cd_rad/Cd """, @@ -37611,7 +37611,7 @@ kinetics = Arrhenius(A=(0.00068,'cm^3/(mol*s)'), n=4.34, Ea=(28.7441,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeS;Cd_rad/Ct """, @@ -37624,7 +37624,7 @@ kinetics = Arrhenius(A=(0.00844,'cm^3/(mol*s)'), n=4.34, Ea=(-19.6648,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Ct;Cb_rad """, @@ -37637,7 +37637,7 @@ kinetics = Arrhenius(A=(0.0189,'cm^3/(mol*s)'), n=4.34, Ea=(153.427,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Ct;Cd_Cdd_rad/H """, @@ -37650,7 +37650,7 @@ kinetics = Arrhenius(A=(0.00246,'cm^3/(mol*s)'), n=4.34, Ea=(154.808,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Ct;C_rad/H2/S """, @@ -37663,7 +37663,7 @@ kinetics = Arrhenius(A=(0.00841,'cm^3/(mol*s)'), n=4.34, Ea=(142.925,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Ct;C_rad/H/CsS """, @@ -37676,7 +37676,7 @@ kinetics = Arrhenius(A=(0.00595,'cm^3/(mol*s)'), n=4.34, Ea=(132.842,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Ct;C_rad/Cs2S """, @@ -37689,7 +37689,7 @@ kinetics = Arrhenius(A=(0.0201,'cm^3/(mol*s)'), n=4.34, Ea=(130.708,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Ct;C_rad/H2/CS """, @@ -37702,7 +37702,7 @@ kinetics = Arrhenius(A=(0.0381,'cm^3/(mol*s)'), n=4.34, Ea=(119.37,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Ct;C_rad/H/CSCs """, @@ -37715,7 +37715,7 @@ kinetics = Arrhenius(A=(0.0214,'cm^3/(mol*s)'), n=4.34, Ea=(110.332,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Ct;C_rad/CSCs2 """, @@ -37728,7 +37728,7 @@ kinetics = Arrhenius(A=(0.0158,'cm^3/(mol*s)'), n=4.34, Ea=(76.6927,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Ct;Cd_rad/NonDeS """, @@ -37741,7 +37741,7 @@ kinetics = Arrhenius(A=(0.0265,'cm^3/(mol*s)'), n=4.34, Ea=(58.827,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Ct;Cd_rad/CS """, @@ -37754,7 +37754,7 @@ kinetics = Arrhenius(A=(0.0398,'cm^3/(mol*s)'), n=4.34, Ea=(189.284,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Ct;C_rad/H/CdS """, @@ -37767,7 +37767,7 @@ kinetics = Arrhenius(A=(0.00623,'cm^3/(mol*s)'), n=4.34, Ea=(184.807,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Ct;C_rad/CdCsS """, @@ -37780,7 +37780,7 @@ kinetics = Arrhenius(A=(0.313,'cm^3/(mol*s)'), n=4.34, Ea=(237.275,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Ct;C_rad/H/CSS """, @@ -37793,7 +37793,7 @@ kinetics = Arrhenius(A=(0.101,'cm^3/(mol*s)'), n=4.34, Ea=(236.019,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Ct;C_rad/CSCsS """, @@ -37806,7 +37806,7 @@ kinetics = Arrhenius(A=(0.0202,'cm^3/(mol*s)'), n=4.34, Ea=(172.799,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Ct;C_rad/H/CtS """, @@ -37819,7 +37819,7 @@ kinetics = Arrhenius(A=(0.00968,'cm^3/(mol*s)'), n=4.34, Ea=(168.197,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Ct;C_rad/CtCsS """, @@ -37832,7 +37832,7 @@ kinetics = Arrhenius(A=(0.00953,'cm^3/(mol*s)'), n=4.34, Ea=(176.774,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Ct;C_rad/H/CbS """, @@ -37845,7 +37845,7 @@ kinetics = Arrhenius(A=(0.00419,'cm^3/(mol*s)'), n=4.34, Ea=(165.896,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Ct;C_rad/CbCsS """, @@ -37858,7 +37858,7 @@ kinetics = Arrhenius(A=(0.0229,'cm^3/(mol*s)'), n=4.34, Ea=(49.4967,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Ct;CS_pri_rad """, @@ -37871,7 +37871,7 @@ kinetics = Arrhenius(A=(0.0178,'cm^3/(mol*s)'), n=4.34, Ea=(53.0113,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Ct;CS_rad/Cs """, @@ -37884,7 +37884,7 @@ kinetics = Arrhenius(A=(0.0272,'cm^3/(mol*s)'), n=4.34, Ea=(49.7896,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Ct;CS_rad/S """, @@ -37897,7 +37897,7 @@ kinetics = Arrhenius(A=(0.00958,'cm^3/(mol*s)'), n=4.34, Ea=(125.562,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Ct;CS_rad/Cd """, @@ -37910,7 +37910,7 @@ kinetics = Arrhenius(A=(0.000598,'cm^3/(mol*s)'), n=4.34, Ea=(15.4808,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Cd;Cd_rad/Ct """, @@ -37923,7 +37923,7 @@ kinetics = Arrhenius(A=(26000,'cm^3/(mol*s)'), n=3.06, Ea=(-1.2552,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S_pri;H_rad """, @@ -37936,7 +37936,7 @@ kinetics = Arrhenius(A=(470,'cm^3/(mol*s)'), n=3.06, Ea=(2.5104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S_pri;C_methyl """, @@ -37949,7 +37949,7 @@ kinetics = Arrhenius(A=(33.4,'cm^3/(mol*s)'), n=3.06, Ea=(-1.6736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S_pri;C_rad/H2/Cs """, @@ -37962,7 +37962,7 @@ kinetics = Arrhenius(A=(0.000719,'cm^3/(mol*s)'), n=4.34, Ea=(67.5716,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Ct;Cd_rad/Ct """, @@ -37975,7 +37975,7 @@ kinetics = Arrhenius(A=(67.6,'cm^3/(mol*s)'), n=3.06, Ea=(-5.8576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S_pri;C_rad/H/NonDeC """, @@ -37988,7 +37988,7 @@ kinetics = Arrhenius(A=(258,'cm^3/(mol*s)'), n=3.06, Ea=(-12.9704,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S_pri;C_rad/Cs3 """, @@ -38001,7 +38001,7 @@ kinetics = Arrhenius(A=(620,'cm^3/(mol*s)'), n=3.06, Ea=(-7.5312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S_pri;Cd_pri_rad """, @@ -38014,7 +38014,7 @@ kinetics = Arrhenius(A=(258,'cm^3/(mol*s)'), n=3.06, Ea=(-12.1336,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S_pri;Cd_rad/NonDeC """, @@ -38027,7 +38027,7 @@ kinetics = Arrhenius(A=(220,'cm^3/(mol*s)'), n=3.06, Ea=(9.6232,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S_pri;Cd_rad/Cd """, @@ -38040,7 +38040,7 @@ kinetics = Arrhenius(A=(38.6,'cm^3/(mol*s)'), n=3.06, Ea=(-1.2552,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S_pri;Cd_rad/Ct """, @@ -38053,7 +38053,7 @@ kinetics = Arrhenius(A=(484,'cm^3/(mol*s)'), n=3.06, Ea=(30.9616,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S_pri;C_rad/H2/Cd """, @@ -38066,7 +38066,7 @@ kinetics = Arrhenius(A=(232,'cm^3/(mol*s)'), n=3.06, Ea=(30.9616,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S_pri;C_rad/H/CdCs """, @@ -38079,7 +38079,7 @@ kinetics = Arrhenius(A=(40.2,'cm^3/(mol*s)'), n=3.06, Ea=(28.4512,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S_pri;C_rad/CdCs2 """, @@ -38092,7 +38092,7 @@ kinetics = Arrhenius(A=(318,'cm^3/(mol*s)'), n=3.06, Ea=(66.5256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S_pri;C_rad/H/CdCd """, @@ -38105,7 +38105,7 @@ kinetics = Arrhenius(A=(17.04,'cm^3/(mol*s)'), n=3.06, Ea=(66.1072,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S_pri;C_rad/CdCdCs """, @@ -38118,7 +38118,7 @@ kinetics = Arrhenius(A=(226,'cm^3/(mol*s)'), n=3.06, Ea=(23.8488,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S_pri;C_rad/H2/Ct """, @@ -38131,7 +38131,7 @@ kinetics = Arrhenius(A=(79.4,'cm^3/(mol*s)'), n=3.06, Ea=(22.1752,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S_pri;C_rad/H/CtCs """, @@ -38144,7 +38144,7 @@ kinetics = Arrhenius(A=(25.6,'cm^3/(mol*s)'), n=3.06, Ea=(19.2464,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S_pri;C_rad/CtCs2 """, @@ -38157,7 +38157,7 @@ kinetics = Arrhenius(A=(79.8,'cm^3/(mol*s)'), n=3.06, Ea=(51.8816,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S_pri;C_rad/H/CtCt """, @@ -38170,7 +38170,7 @@ kinetics = Arrhenius(A=(6.28,'cm^3/(mol*s)'), n=3.06, Ea=(51.8816,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S_pri;C_rad/CtCtCs """, @@ -38183,7 +38183,7 @@ kinetics = Arrhenius(A=(866,'cm^3/(mol*s)'), n=3.06, Ea=(-13.8072,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S_pri;Cb_rad """, @@ -38196,7 +38196,7 @@ kinetics = Arrhenius(A=(167.6,'cm^3/(mol*s)'), n=3.06, Ea=(19.2464,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S_pri;C_rad/H2/Cb """, @@ -38209,7 +38209,7 @@ kinetics = Arrhenius(A=(25.8,'cm^3/(mol*s)'), n=3.06, Ea=(17.5728,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S_pri;C_rad/H/CbCs """, @@ -38222,7 +38222,7 @@ kinetics = Arrhenius(A=(10.78,'cm^3/(mol*s)'), n=3.06, Ea=(13.3888,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S_pri;C_rad/CbCs2 """, @@ -38235,7 +38235,7 @@ kinetics = Arrhenius(A=(59,'cm^3/(mol*s)'), n=3.06, Ea=(5.0208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S_pri;C_rad/H2/S """, @@ -38248,7 +38248,7 @@ kinetics = Arrhenius(A=(127,'cm^3/(mol*s)'), n=3.06, Ea=(-0.4184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S_pri;C_rad/H/CsS """, @@ -38261,7 +38261,7 @@ kinetics = Arrhenius(A=(39.6,'cm^3/(mol*s)'), n=3.06, Ea=(-5.4392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S_pri;C_rad/Cs2S """, @@ -38274,7 +38274,7 @@ kinetics = Arrhenius(A=(118.8,'cm^3/(mol*s)'), n=3.06, Ea=(49.3712,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S_pri;C_rad/H2/CS """, @@ -38287,7 +38287,7 @@ kinetics = Arrhenius(A=(95.2,'cm^3/(mol*s)'), n=3.06, Ea=(55.2288,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S_pri;C_rad/H/CSCs """, @@ -38300,7 +38300,7 @@ kinetics = Arrhenius(A=(62.6,'cm^3/(mol*s)'), n=3.06, Ea=(63.1784,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S_pri;C_rad/CSCs2 """, @@ -38313,7 +38313,7 @@ kinetics = Arrhenius(A=(362,'cm^3/(mol*s)'), n=3.06, Ea=(-9.2048,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S_pri;Cd_rad/NonDeS """, @@ -38326,7 +38326,7 @@ kinetics = Arrhenius(A=(230,'cm^3/(mol*s)'), n=3.06, Ea=(35.1456,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S_pri;Cd_rad/CS """, @@ -38339,7 +38339,7 @@ kinetics = Arrhenius(A=(121.6,'cm^3/(mol*s)'), n=3.06, Ea=(38.9112,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S_pri;C_rad/H/CdS """, @@ -38352,7 +38352,7 @@ kinetics = Arrhenius(A=(28.6,'cm^3/(mol*s)'), n=3.06, Ea=(35.564,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S_pri;C_rad/CdCsS """, @@ -38365,7 +38365,7 @@ kinetics = Arrhenius(A=(260,'cm^3/(mol*s)'), n=3.06, Ea=(81.588,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S_pri;C_rad/H/CSS """, @@ -38378,7 +38378,7 @@ kinetics = Arrhenius(A=(102.6,'cm^3/(mol*s)'), n=3.06, Ea=(85.772,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S_pri;C_rad/CSCsS """, @@ -38391,7 +38391,7 @@ kinetics = Arrhenius(A=(182.8,'cm^3/(mol*s)'), n=3.06, Ea=(36.8192,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S_pri;C_rad/H/CtS """, @@ -38404,7 +38404,7 @@ kinetics = Arrhenius(A=(59.8,'cm^3/(mol*s)'), n=3.06, Ea=(35.1456,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S_pri;C_rad/CtCsS """, @@ -38417,7 +38417,7 @@ kinetics = Arrhenius(A=(82.2,'cm^3/(mol*s)'), n=3.06, Ea=(30.1248,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S_pri;C_rad/H/CbS """, @@ -38430,7 +38430,7 @@ kinetics = Arrhenius(A=(21.8,'cm^3/(mol*s)'), n=3.06, Ea=(24.2672,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S_pri;C_rad/CbCsS """, @@ -38443,7 +38443,7 @@ kinetics = Arrhenius(A=(1288,'cm^3/(mol*s)'), n=3.06, Ea=(4.184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S_pri;CS_pri_rad """, @@ -38456,7 +38456,7 @@ kinetics = Arrhenius(A=(796,'cm^3/(mol*s)'), n=3.06, Ea=(-0.8368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S_pri;CS_rad/Cs """, @@ -38469,7 +38469,7 @@ kinetics = Arrhenius(A=(480,'cm^3/(mol*s)'), n=3.06, Ea=(5.0208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S_pri;CS_rad/S """, @@ -38482,7 +38482,7 @@ kinetics = Arrhenius(A=(17500,'cm^3/(mol*s)'), n=3.06, Ea=(-2.5104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeC;H_rad """, @@ -38495,7 +38495,7 @@ kinetics = Arrhenius(A=(316,'cm^3/(mol*s)'), n=3.06, Ea=(1.2552,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeC;C_methyl """, @@ -38508,7 +38508,7 @@ kinetics = Arrhenius(A=(20.8,'cm^3/(mol*s)'), n=3.06, Ea=(-2.9288,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeC;C_rad/H2/Cs """, @@ -38521,7 +38521,7 @@ kinetics = Arrhenius(A=(39.1,'cm^3/(mol*s)'), n=3.06, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeC;C_rad/H/NonDeC """, @@ -38534,7 +38534,7 @@ kinetics = Arrhenius(A=(138,'cm^3/(mol*s)'), n=3.06, Ea=(-13.3888,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeC;C_rad/Cs3 """, @@ -38547,7 +38547,7 @@ kinetics = Arrhenius(A=(417,'cm^3/(mol*s)'), n=3.06, Ea=(-8.7864,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeC;Cd_pri_rad """, @@ -38560,7 +38560,7 @@ kinetics = Arrhenius(A=(161,'cm^3/(mol*s)'), n=3.06, Ea=(-12.9704,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeC;Cd_rad/NonDeC """, @@ -38573,7 +38573,7 @@ kinetics = Arrhenius(A=(148,'cm^3/(mol*s)'), n=3.06, Ea=(8.368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeC;Cd_rad/Cd """, @@ -38586,7 +38586,7 @@ kinetics = Arrhenius(A=(26,'cm^3/(mol*s)'), n=3.06, Ea=(-2.5104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeC;Cd_rad/Ct """, @@ -38599,7 +38599,7 @@ kinetics = Arrhenius(A=(434,'cm^3/(mol*s)'), n=3.06, Ea=(23.4304,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeC;C_rad/H2/Cd """, @@ -38612,7 +38612,7 @@ kinetics = Arrhenius(A=(193,'cm^3/(mol*s)'), n=3.06, Ea=(23.8488,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeC;C_rad/H/CdCs """, @@ -38625,7 +38625,7 @@ kinetics = Arrhenius(A=(31,'cm^3/(mol*s)'), n=3.06, Ea=(21.3384,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeC;C_rad/CdCs2 """, @@ -38638,7 +38638,7 @@ kinetics = Arrhenius(A=(381,'cm^3/(mol*s)'), n=3.06, Ea=(52.7184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeC;C_rad/H/CdCd """, @@ -38651,7 +38651,7 @@ kinetics = Arrhenius(A=(18.9,'cm^3/(mol*s)'), n=3.06, Ea=(53.1368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeC;C_rad/CdCdCs """, @@ -38664,7 +38664,7 @@ kinetics = Arrhenius(A=(189,'cm^3/(mol*s)'), n=3.06, Ea=(17.1544,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeC;C_rad/H2/Ct """, @@ -38677,7 +38677,7 @@ kinetics = Arrhenius(A=(61.4,'cm^3/(mol*s)'), n=3.06, Ea=(15.4808,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeC;C_rad/H/CtCs """, @@ -38690,7 +38690,7 @@ kinetics = Arrhenius(A=(18.4,'cm^3/(mol*s)'), n=3.06, Ea=(12.9704,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeC;C_rad/CtCs2 """, @@ -38703,7 +38703,7 @@ kinetics = Arrhenius(A=(82.4,'cm^3/(mol*s)'), n=3.06, Ea=(38.9112,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeC;C_rad/H/CtCt """, @@ -38716,7 +38716,7 @@ kinetics = Arrhenius(A=(6.02,'cm^3/(mol*s)'), n=3.06, Ea=(39.748,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeC;C_rad/CtCtCs """, @@ -38729,7 +38729,7 @@ kinetics = Arrhenius(A=(583,'cm^3/(mol*s)'), n=3.06, Ea=(-15.0624,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeC;Cb_rad """, @@ -38742,7 +38742,7 @@ kinetics = Arrhenius(A=(150,'cm^3/(mol*s)'), n=3.06, Ea=(11.7152,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeC;C_rad/H2/Cb """, @@ -38755,7 +38755,7 @@ kinetics = Arrhenius(A=(21.5,'cm^3/(mol*s)'), n=3.06, Ea=(10.0416,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeC;C_rad/H/CbCs """, @@ -38768,7 +38768,7 @@ kinetics = Arrhenius(A=(8.33,'cm^3/(mol*s)'), n=3.06, Ea=(6.276,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeC;C_rad/CbCs2 """, @@ -38781,7 +38781,7 @@ kinetics = Arrhenius(A=(42.9,'cm^3/(mol*s)'), n=3.06, Ea=(2.5104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeC;C_rad/H2/S """, @@ -38794,7 +38794,7 @@ kinetics = Arrhenius(A=(85.5,'cm^3/(mol*s)'), n=3.06, Ea=(-2.9288,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeC;C_rad/H/CsS """, @@ -38807,7 +38807,7 @@ kinetics = Arrhenius(A=(24.8,'cm^3/(mol*s)'), n=3.06, Ea=(-7.5312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeC;C_rad/Cs2S """, @@ -38820,7 +38820,7 @@ kinetics = Arrhenius(A=(232,'cm^3/(mol*s)'), n=3.06, Ea=(37.656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeC;C_rad/H2/CS """, @@ -38833,7 +38833,7 @@ kinetics = Arrhenius(A=(172,'cm^3/(mol*s)'), n=3.06, Ea=(43.5136,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeC;C_rad/H/CSCs """, @@ -38846,7 +38846,7 @@ kinetics = Arrhenius(A=(105,'cm^3/(mol*s)'), n=3.06, Ea=(52.3,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeC;C_rad/CSCs2 """, @@ -38859,7 +38859,7 @@ kinetics = Arrhenius(A=(263,'cm^3/(mol*s)'), n=3.06, Ea=(-12.1336,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeC;Cd_rad/NonDeS """, @@ -38872,7 +38872,7 @@ kinetics = Arrhenius(A=(155,'cm^3/(mol*s)'), n=3.06, Ea=(33.8904,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeC;Cd_rad/CS """, @@ -38885,7 +38885,7 @@ kinetics = Arrhenius(A=(118,'cm^3/(mol*s)'), n=3.06, Ea=(30.1248,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeC;C_rad/H/CdS """, @@ -38898,7 +38898,7 @@ kinetics = Arrhenius(A=(25.8,'cm^3/(mol*s)'), n=3.06, Ea=(26.7776,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeC;C_rad/CdCsS """, @@ -38911,7 +38911,7 @@ kinetics = Arrhenius(A=(549,'cm^3/(mol*s)'), n=3.06, Ea=(68.6176,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeC;C_rad/H/CSS """, @@ -38924,7 +38924,7 @@ kinetics = Arrhenius(A=(200,'cm^3/(mol*s)'), n=3.06, Ea=(73.22,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeC;C_rad/CSCsS """, @@ -38937,7 +38937,7 @@ kinetics = Arrhenius(A=(164,'cm^3/(mol*s)'), n=3.06, Ea=(28.4512,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeC;C_rad/H/CtS """, @@ -38950,7 +38950,7 @@ kinetics = Arrhenius(A=(49.8,'cm^3/(mol*s)'), n=3.06, Ea=(26.7776,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeC;C_rad/CtCsS """, @@ -38963,7 +38963,7 @@ kinetics = Arrhenius(A=(79.6,'cm^3/(mol*s)'), n=3.06, Ea=(21.3384,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeC;C_rad/H/CbS """, @@ -38976,7 +38976,7 @@ kinetics = Arrhenius(A=(19.6,'cm^3/(mol*s)'), n=3.06, Ea=(15.8992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeC;C_rad/CbCsS """, @@ -38989,7 +38989,7 @@ kinetics = Arrhenius(A=(497,'cm^3/(mol*s)'), n=3.06, Ea=(-1.6736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeC;CS_rad/Cs """, @@ -39002,7 +39002,7 @@ kinetics = Arrhenius(A=(348,'cm^3/(mol*s)'), n=3.06, Ea=(2.5104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeC;CS_rad/S """, @@ -39015,7 +39015,7 @@ kinetics = Arrhenius(A=(24000,'cm^3/(mol*s)'), n=3.06, Ea=(-5.4392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cd;H_rad """, @@ -39028,7 +39028,7 @@ kinetics = Arrhenius(A=(433,'cm^3/(mol*s)'), n=3.06, Ea=(-1.2552,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cd;C_methyl """, @@ -39041,7 +39041,7 @@ kinetics = Arrhenius(A=(28.9,'cm^3/(mol*s)'), n=3.06, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cd;C_rad/H2/Cs """, @@ -39054,7 +39054,7 @@ kinetics = Arrhenius(A=(54.9,'cm^3/(mol*s)'), n=3.06, Ea=(-12.1336,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cd;C_rad/H/NonDeC """, @@ -39067,7 +39067,7 @@ kinetics = Arrhenius(A=(197,'cm^3/(mol*s)'), n=3.06, Ea=(-20.5016,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cd;C_rad/Cs3 """, @@ -39080,7 +39080,7 @@ kinetics = Arrhenius(A=(571,'cm^3/(mol*s)'), n=3.06, Ea=(-11.2968,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cd;Cd_pri_rad """, @@ -39093,7 +39093,7 @@ kinetics = Arrhenius(A=(224,'cm^3/(mol*s)'), n=3.06, Ea=(-17.1544,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cd;Cd_rad/NonDeC """, @@ -39106,7 +39106,7 @@ kinetics = Arrhenius(A=(203,'cm^3/(mol*s)'), n=3.06, Ea=(5.8576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cd;Cd_rad/Cd """, @@ -39119,7 +39119,7 @@ kinetics = Arrhenius(A=(35.7,'cm^3/(mol*s)'), n=3.06, Ea=(-5.4392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cd;Cd_rad/Ct """, @@ -39132,7 +39132,7 @@ kinetics = Arrhenius(A=(340,'cm^3/(mol*s)'), n=3.06, Ea=(16.736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cd;C_rad/H2/Cd """, @@ -39145,7 +39145,7 @@ kinetics = Arrhenius(A=(152,'cm^3/(mol*s)'), n=3.06, Ea=(15.8992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cd;C_rad/H/CdCs """, @@ -39158,7 +39158,7 @@ kinetics = Arrhenius(A=(24.8,'cm^3/(mol*s)'), n=3.06, Ea=(12.1336,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cd;C_rad/CdCs2 """, @@ -39171,7 +39171,7 @@ kinetics = Arrhenius(A=(170,'cm^3/(mol*s)'), n=3.06, Ea=(41.84,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cd;C_rad/H/CdCd """, @@ -39184,7 +39184,7 @@ kinetics = Arrhenius(A=(8.52,'cm^3/(mol*s)'), n=3.06, Ea=(40.5848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cd;C_rad/CdCdCs """, @@ -39197,7 +39197,7 @@ kinetics = Arrhenius(A=(227,'cm^3/(mol*s)'), n=3.06, Ea=(12.552,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cd;C_rad/H2/Ct """, @@ -39210,7 +39210,7 @@ kinetics = Arrhenius(A=(74.6,'cm^3/(mol*s)'), n=3.06, Ea=(9.6232,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cd;C_rad/H/CtCs """, @@ -39223,7 +39223,7 @@ kinetics = Arrhenius(A=(22.6,'cm^3/(mol*s)'), n=3.06, Ea=(5.4392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cd;C_rad/CtCs2 """, @@ -39236,7 +39236,7 @@ kinetics = Arrhenius(A=(86.7,'cm^3/(mol*s)'), n=3.06, Ea=(32.6352,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cd;C_rad/H/CtCt """, @@ -39249,7 +39249,7 @@ kinetics = Arrhenius(A=(6.41,'cm^3/(mol*s)'), n=3.06, Ea=(31.7984,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cd;C_rad/CtCtCs """, @@ -39262,7 +39262,7 @@ kinetics = Arrhenius(A=(799,'cm^3/(mol*s)'), n=3.06, Ea=(-17.5728,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cd;Cb_rad """, @@ -39275,7 +39275,7 @@ kinetics = Arrhenius(A=(118,'cm^3/(mol*s)'), n=3.06, Ea=(5.0208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cd;C_rad/H2/Cb """, @@ -39288,7 +39288,7 @@ kinetics = Arrhenius(A=(17,'cm^3/(mol*s)'), n=3.06, Ea=(2.092,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cd;C_rad/H/CbCs """, @@ -39301,7 +39301,7 @@ kinetics = Arrhenius(A=(6.66,'cm^3/(mol*s)'), n=3.06, Ea=(-2.9288,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cd;C_rad/CbCs2 """, @@ -39314,7 +39314,7 @@ kinetics = Arrhenius(A=(64.9,'cm^3/(mol*s)'), n=3.06, Ea=(-2.092,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cd;C_rad/H2/S """, @@ -39327,7 +39327,7 @@ kinetics = Arrhenius(A=(131,'cm^3/(mol*s)'), n=3.06, Ea=(-8.368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cd;C_rad/H/CsS """, @@ -39340,7 +39340,7 @@ kinetics = Arrhenius(A=(38.3,'cm^3/(mol*s)'), n=3.06, Ea=(-14.644,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cd;C_rad/Cs2S """, @@ -39353,7 +39353,7 @@ kinetics = Arrhenius(A=(109,'cm^3/(mol*s)'), n=3.06, Ea=(27.6144,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cd;C_rad/H2/CS """, @@ -39366,7 +39366,7 @@ kinetics = Arrhenius(A=(82,'cm^3/(mol*s)'), n=3.06, Ea=(32.2168,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cd;C_rad/H/CSCs """, @@ -39379,7 +39379,7 @@ kinetics = Arrhenius(A=(50.6,'cm^3/(mol*s)'), n=3.06, Ea=(39.3296,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cd;C_rad/CSCs2 """, @@ -39392,7 +39392,7 @@ kinetics = Arrhenius(A=(398,'cm^3/(mol*s)'), n=3.06, Ea=(-16.3176,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cd;Cd_rad/NonDeS """, @@ -39405,7 +39405,7 @@ kinetics = Arrhenius(A=(212,'cm^3/(mol*s)'), n=3.06, Ea=(30.9616,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cd;Cd_rad/CS """, @@ -39418,7 +39418,7 @@ kinetics = Arrhenius(A=(102,'cm^3/(mol*s)'), n=3.06, Ea=(21.7568,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cd;C_rad/H/CdS """, @@ -39431,7 +39431,7 @@ kinetics = Arrhenius(A=(22.5,'cm^3/(mol*s)'), n=3.06, Ea=(17.1544,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cd;C_rad/CdCsS """, @@ -39444,7 +39444,7 @@ kinetics = Arrhenius(A=(285,'cm^3/(mol*s)'), n=3.06, Ea=(56.9024,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cd;C_rad/H/CSS """, @@ -39457,7 +39457,7 @@ kinetics = Arrhenius(A=(105,'cm^3/(mol*s)'), n=3.06, Ea=(59.8312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cd;C_rad/CSCsS """, @@ -39470,7 +39470,7 @@ kinetics = Arrhenius(A=(218,'cm^3/(mol*s)'), n=3.06, Ea=(22.1752,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cd;C_rad/H/CtS """, @@ -39483,7 +39483,7 @@ kinetics = Arrhenius(A=(66.8,'cm^3/(mol*s)'), n=3.06, Ea=(19.2464,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cd;C_rad/CtCsS """, @@ -39496,7 +39496,7 @@ kinetics = Arrhenius(A=(68.6,'cm^3/(mol*s)'), n=3.06, Ea=(12.9704,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cd;C_rad/H/CbS """, @@ -39509,7 +39509,7 @@ kinetics = Arrhenius(A=(17.1,'cm^3/(mol*s)'), n=3.06, Ea=(5.8576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cd;C_rad/CbCsS """, @@ -39522,7 +39522,7 @@ kinetics = Arrhenius(A=(1190,'cm^3/(mol*s)'), n=3.06, Ea=(0.4184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cd;CS_pri_rad """, @@ -39535,7 +39535,7 @@ kinetics = Arrhenius(A=(689,'cm^3/(mol*s)'), n=3.06, Ea=(-5.8576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cd;CS_rad/Cs """, @@ -39548,7 +39548,7 @@ kinetics = Arrhenius(A=(527,'cm^3/(mol*s)'), n=3.06, Ea=(-1.6736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cd;CS_rad/S """, @@ -39561,7 +39561,7 @@ kinetics = Arrhenius(A=(10800,'cm^3/(mol*s)'), n=3.06, Ea=(-10.46,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/CS;H_rad """, @@ -39574,7 +39574,7 @@ kinetics = Arrhenius(A=(195,'cm^3/(mol*s)'), n=3.06, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/CS;C_methyl """, @@ -39587,7 +39587,7 @@ kinetics = Arrhenius(A=(8.64,'cm^3/(mol*s)'), n=3.06, Ea=(-11.7152,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/CS;C_rad/H2/Cs """, @@ -39600,7 +39600,7 @@ kinetics = Arrhenius(A=(10.9,'cm^3/(mol*s)'), n=3.06, Ea=(-17.1544,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/CS;C_rad/H/NonDeC """, @@ -39613,7 +39613,7 @@ kinetics = Arrhenius(A=(25.9,'cm^3/(mol*s)'), n=3.06, Ea=(-25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/CS;C_rad/Cs3 """, @@ -39626,7 +39626,7 @@ kinetics = Arrhenius(A=(258,'cm^3/(mol*s)'), n=3.06, Ea=(-16.736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/CS;Cd_pri_rad """, @@ -39639,7 +39639,7 @@ kinetics = Arrhenius(A=(67,'cm^3/(mol*s)'), n=3.06, Ea=(-22.1752,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/CS;Cd_rad/NonDeC """, @@ -39652,7 +39652,7 @@ kinetics = Arrhenius(A=(91.6,'cm^3/(mol*s)'), n=3.06, Ea=(0.4184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/CS;Cd_rad/Cd """, @@ -39665,7 +39665,7 @@ kinetics = Arrhenius(A=(16.1,'cm^3/(mol*s)'), n=3.06, Ea=(-10.46,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/CS;Cd_rad/Ct """, @@ -39678,7 +39678,7 @@ kinetics = Arrhenius(A=(18.72,'cm^3/(mol*s)'), n=3.06, Ea=(15.8992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/CS;C_rad/H2/Cd """, @@ -39691,7 +39691,7 @@ kinetics = Arrhenius(A=(5.57,'cm^3/(mol*s)'), n=3.06, Ea=(15.0624,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/CS;C_rad/H/CdCs """, @@ -39704,7 +39704,7 @@ kinetics = Arrhenius(A=(0.602,'cm^3/(mol*s)'), n=3.06, Ea=(11.2968,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/CS;C_rad/CdCs2 """, @@ -39717,7 +39717,7 @@ kinetics = Arrhenius(A=(1.14,'cm^3/(mol*s)'), n=3.06, Ea=(45.6056,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/CS;C_rad/H/CdCd """, @@ -39730,7 +39730,7 @@ kinetics = Arrhenius(A=(0.0381,'cm^3/(mol*s)'), n=3.06, Ea=(44.3504,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/CS;C_rad/CdCdCs """, @@ -39743,7 +39743,7 @@ kinetics = Arrhenius(A=(10.8,'cm^3/(mol*s)'), n=3.06, Ea=(11.2968,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/CS;C_rad/H2/Ct """, @@ -39756,7 +39756,7 @@ kinetics = Arrhenius(A=(2.36,'cm^3/(mol*s)'), n=3.06, Ea=(8.7864,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/CS;C_rad/H/CtCs """, @@ -39769,7 +39769,7 @@ kinetics = Arrhenius(A=(0.475,'cm^3/(mol*s)'), n=3.06, Ea=(5.0208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/CS;C_rad/CtCs2 """, @@ -39782,7 +39782,7 @@ kinetics = Arrhenius(A=(0.436,'cm^3/(mol*s)'), n=3.06, Ea=(35.9824,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/CS;C_rad/H/CtCt """, @@ -39795,7 +39795,7 @@ kinetics = Arrhenius(A=(0.0214,'cm^3/(mol*s)'), n=3.06, Ea=(35.1456,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/CS;C_rad/CtCtCs """, @@ -39808,7 +39808,7 @@ kinetics = Arrhenius(A=(360,'cm^3/(mol*s)'), n=3.06, Ea=(-23.012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/CS;Cb_rad """, @@ -39821,7 +39821,7 @@ kinetics = Arrhenius(A=(6.48,'cm^3/(mol*s)'), n=3.06, Ea=(4.184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/CS;C_rad/H2/Cb """, @@ -39834,7 +39834,7 @@ kinetics = Arrhenius(A=(0.621,'cm^3/(mol*s)'), n=3.06, Ea=(1.2552,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/CS;C_rad/H/CbCs """, @@ -39847,7 +39847,7 @@ kinetics = Arrhenius(A=(0.162,'cm^3/(mol*s)'), n=3.06, Ea=(-3.7656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/CS;C_rad/CbCs2 """, @@ -39860,7 +39860,7 @@ kinetics = Arrhenius(A=(4.42,'cm^3/(mol*s)'), n=3.06, Ea=(-9.2048,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/CS;C_rad/H2/S """, @@ -39873,7 +39873,7 @@ kinetics = Arrhenius(A=(5.91,'cm^3/(mol*s)'), n=3.06, Ea=(-15.4808,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/CS;C_rad/H/CsS """, @@ -39886,7 +39886,7 @@ kinetics = Arrhenius(A=(1.15,'cm^3/(mol*s)'), n=3.06, Ea=(-21.7568,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/CS;C_rad/Cs2S """, @@ -39899,7 +39899,7 @@ kinetics = Arrhenius(A=(5.38,'cm^3/(mol*s)'), n=3.06, Ea=(33.472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/CS;C_rad/H2/CS """, @@ -39912,7 +39912,7 @@ kinetics = Arrhenius(A=(2.69,'cm^3/(mol*s)'), n=3.06, Ea=(38.0744,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/CS;C_rad/H/CSCs """, @@ -39925,7 +39925,7 @@ kinetics = Arrhenius(A=(1.1,'cm^3/(mol*s)'), n=3.06, Ea=(45.1872,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/CS;C_rad/CSCs2 """, @@ -39938,7 +39938,7 @@ kinetics = Arrhenius(A=(27.1,'cm^3/(mol*s)'), n=3.06, Ea=(-23.8488,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/CS;Cd_rad/NonDeS """, @@ -39951,7 +39951,7 @@ kinetics = Arrhenius(A=(95.5,'cm^3/(mol*s)'), n=3.06, Ea=(25.9408,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/CS;Cd_rad/CS """, @@ -39964,7 +39964,7 @@ kinetics = Arrhenius(A=(0.845,'cm^3/(mol*s)'), n=3.06, Ea=(18.828,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/CS;C_rad/H/CdS """, @@ -39977,7 +39977,7 @@ kinetics = Arrhenius(A=(0.124,'cm^3/(mol*s)'), n=3.06, Ea=(14.2256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/CS;C_rad/CdCsS """, @@ -39990,7 +39990,7 @@ kinetics = Arrhenius(A=(2.12,'cm^3/(mol*s)'), n=3.06, Ea=(60.2496,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/CS;C_rad/H/CSS """, @@ -40003,7 +40003,7 @@ kinetics = Arrhenius(A=(0.52,'cm^3/(mol*s)'), n=3.06, Ea=(63.5968,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/CS;C_rad/CSCsS """, @@ -40016,7 +40016,7 @@ kinetics = Arrhenius(A=(1.57,'cm^3/(mol*s)'), n=3.06, Ea=(19.2464,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/CS;C_rad/H/CtS """, @@ -40029,7 +40029,7 @@ kinetics = Arrhenius(A=(0.319,'cm^3/(mol*s)'), n=3.06, Ea=(16.3176,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/CS;C_rad/CtCsS """, @@ -40042,7 +40042,7 @@ kinetics = Arrhenius(A=(0.571,'cm^3/(mol*s)'), n=3.06, Ea=(10.0416,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/CS;C_rad/H/CbS """, @@ -40055,7 +40055,7 @@ kinetics = Arrhenius(A=(0.0945,'cm^3/(mol*s)'), n=3.06, Ea=(3.3472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/CS;C_rad/CbCsS """, @@ -40068,7 +40068,7 @@ kinetics = Arrhenius(A=(535,'cm^3/(mol*s)'), n=3.06, Ea=(-5.0208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/CS;CS_pri_rad """, @@ -40081,7 +40081,7 @@ kinetics = Arrhenius(A=(206,'cm^3/(mol*s)'), n=3.06, Ea=(-10.8784,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/CS;CS_rad/Cs """, @@ -40094,7 +40094,7 @@ kinetics = Arrhenius(A=(35.8,'cm^3/(mol*s)'), n=3.06, Ea=(-9.2048,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/CS;CS_rad/S """, @@ -40107,7 +40107,7 @@ kinetics = Arrhenius(A=(24300,'cm^3/(mol*s)'), n=3.06, Ea=(-11.2968,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Ct;H_rad """, @@ -40120,7 +40120,7 @@ kinetics = Arrhenius(A=(438,'cm^3/(mol*s)'), n=3.06, Ea=(-7.5312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Ct;C_methyl """, @@ -40133,7 +40133,7 @@ kinetics = Arrhenius(A=(21,'cm^3/(mol*s)'), n=3.06, Ea=(-14.2256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Ct;C_rad/H2/Cs """, @@ -40146,7 +40146,7 @@ kinetics = Arrhenius(A=(28.7,'cm^3/(mol*s)'), n=3.06, Ea=(-20.92,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Ct;C_rad/H/NonDeC """, @@ -40159,7 +40159,7 @@ kinetics = Arrhenius(A=(74,'cm^3/(mol*s)'), n=3.06, Ea=(-30.9616,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Ct;C_rad/Cs3 """, @@ -40172,7 +40172,7 @@ kinetics = Arrhenius(A=(577,'cm^3/(mol*s)'), n=3.06, Ea=(-17.5728,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Ct;Cd_pri_rad """, @@ -40185,7 +40185,7 @@ kinetics = Arrhenius(A=(163,'cm^3/(mol*s)'), n=3.06, Ea=(-24.6856,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Ct;Cd_rad/NonDeC """, @@ -40198,7 +40198,7 @@ kinetics = Arrhenius(A=(205,'cm^3/(mol*s)'), n=3.06, Ea=(-0.4184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Ct;Cd_rad/Cd """, @@ -40211,7 +40211,7 @@ kinetics = Arrhenius(A=(36.1,'cm^3/(mol*s)'), n=3.06, Ea=(-11.2968,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Ct;Cd_rad/Ct """, @@ -40224,7 +40224,7 @@ kinetics = Arrhenius(A=(306,'cm^3/(mol*s)'), n=3.06, Ea=(5.8576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Ct;C_rad/H2/Cd """, @@ -40237,7 +40237,7 @@ kinetics = Arrhenius(A=(98.3,'cm^3/(mol*s)'), n=3.06, Ea=(3.3472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Ct;C_rad/H/CdCs """, @@ -40250,7 +40250,7 @@ kinetics = Arrhenius(A=(11.5,'cm^3/(mol*s)'), n=3.06, Ea=(-1.6736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Ct;C_rad/CdCs2 """, @@ -40263,7 +40263,7 @@ kinetics = Arrhenius(A=(135,'cm^3/(mol*s)'), n=3.06, Ea=(26.3592,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Ct;C_rad/H/CdCd """, @@ -40276,7 +40276,7 @@ kinetics = Arrhenius(A=(4.89,'cm^3/(mol*s)'), n=3.06, Ea=(23.8488,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Ct;C_rad/CdCdCs """, @@ -40289,7 +40289,7 @@ kinetics = Arrhenius(A=(82.4,'cm^3/(mol*s)'), n=3.06, Ea=(5.0208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Ct;C_rad/H2/Ct """, @@ -40302,7 +40302,7 @@ kinetics = Arrhenius(A=(19.5,'cm^3/(mol*s)'), n=3.06, Ea=(0.8368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Ct;C_rad/H/CtCs """, @@ -40315,7 +40315,7 @@ kinetics = Arrhenius(A=(4.26,'cm^3/(mol*s)'), n=3.06, Ea=(-5.0208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Ct;C_rad/CtCs2 """, @@ -40328,7 +40328,7 @@ kinetics = Arrhenius(A=(11.3,'cm^3/(mol*s)'), n=3.06, Ea=(23.8488,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Ct;C_rad/H/CtCt """, @@ -40341,7 +40341,7 @@ kinetics = Arrhenius(A=(0.603,'cm^3/(mol*s)'), n=3.06, Ea=(21.3384,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Ct;C_rad/CtCtCs """, @@ -40354,7 +40354,7 @@ kinetics = Arrhenius(A=(807,'cm^3/(mol*s)'), n=3.06, Ea=(-23.8488,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Ct;Cb_rad """, @@ -40367,7 +40367,7 @@ kinetics = Arrhenius(A=(106,'cm^3/(mol*s)'), n=3.06, Ea=(-5.8576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Ct;C_rad/H2/Cb """, @@ -40380,7 +40380,7 @@ kinetics = Arrhenius(A=(11,'cm^3/(mol*s)'), n=3.06, Ea=(-10.46,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Ct;C_rad/H/CbCs """, @@ -40393,7 +40393,7 @@ kinetics = Arrhenius(A=(3.1,'cm^3/(mol*s)'), n=3.06, Ea=(-16.736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Ct;C_rad/CbCs2 """, @@ -40406,7 +40406,7 @@ kinetics = Arrhenius(A=(68.5,'cm^3/(mol*s)'), n=3.06, Ea=(-10.8784,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Ct;C_rad/H2/S """, @@ -40419,7 +40419,7 @@ kinetics = Arrhenius(A=(99.4,'cm^3/(mol*s)'), n=3.06, Ea=(-18.828,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Ct;C_rad/H/CsS """, @@ -40432,7 +40432,7 @@ kinetics = Arrhenius(A=(20.9,'cm^3/(mol*s)'), n=3.06, Ea=(-26.7776,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Ct;C_rad/Cs2S """, @@ -40445,7 +40445,7 @@ kinetics = Arrhenius(A=(31,'cm^3/(mol*s)'), n=3.06, Ea=(19.6648,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Ct;C_rad/H2/CS """, @@ -40458,7 +40458,7 @@ kinetics = Arrhenius(A=(16.8,'cm^3/(mol*s)'), n=3.06, Ea=(22.5936,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Ct;C_rad/H/CSCs """, @@ -40471,7 +40471,7 @@ kinetics = Arrhenius(A=(7.45,'cm^3/(mol*s)'), n=3.06, Ea=(28.4512,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Ct;C_rad/CSCs2 """, @@ -40484,7 +40484,7 @@ kinetics = Arrhenius(A=(421,'cm^3/(mol*s)'), n=3.06, Ea=(-25.5224,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Ct;Cd_rad/NonDeS """, @@ -40497,7 +40497,7 @@ kinetics = Arrhenius(A=(214,'cm^3/(mol*s)'), n=3.06, Ea=(24.6856,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Ct;Cd_rad/CS """, @@ -40510,7 +40510,7 @@ kinetics = Arrhenius(A=(19300,'cm^3/(mol*s)'), n=3.06, Ea=(-4.6024,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cb;H_rad """, @@ -40523,7 +40523,7 @@ kinetics = Arrhenius(A=(348,'cm^3/(mol*s)'), n=3.06, Ea=(-0.8368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cb;C_methyl """, @@ -40536,7 +40536,7 @@ kinetics = Arrhenius(A=(23.2,'cm^3/(mol*s)'), n=3.06, Ea=(-6.276,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cb;C_rad/H2/Cs """, @@ -40549,7 +40549,7 @@ kinetics = Arrhenius(A=(44.1,'cm^3/(mol*s)'), n=3.06, Ea=(-11.2968,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cb;C_rad/H/NonDeC """, @@ -40562,7 +40562,7 @@ kinetics = Arrhenius(A=(158,'cm^3/(mol*s)'), n=3.06, Ea=(-19.6648,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cb;C_rad/Cs3 """, @@ -40575,7 +40575,7 @@ kinetics = Arrhenius(A=(458,'cm^3/(mol*s)'), n=3.06, Ea=(-10.8784,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cb;Cd_pri_rad """, @@ -40588,7 +40588,7 @@ kinetics = Arrhenius(A=(180,'cm^3/(mol*s)'), n=3.06, Ea=(-16.3176,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cb;Cd_rad/NonDeC """, @@ -40601,7 +40601,7 @@ kinetics = Arrhenius(A=(163,'cm^3/(mol*s)'), n=3.06, Ea=(6.276,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cb;Cd_rad/Cd """, @@ -40614,7 +40614,7 @@ kinetics = Arrhenius(A=(28.6,'cm^3/(mol*s)'), n=3.06, Ea=(-4.6024,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cb;Cd_rad/Ct """, @@ -40627,7 +40627,7 @@ kinetics = Arrhenius(A=(272,'cm^3/(mol*s)'), n=3.06, Ea=(17.1544,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cb;C_rad/H2/Cd """, @@ -40640,7 +40640,7 @@ kinetics = Arrhenius(A=(122,'cm^3/(mol*s)'), n=3.06, Ea=(16.3176,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cb;C_rad/H/CdCs """, @@ -40653,7 +40653,7 @@ kinetics = Arrhenius(A=(19.9,'cm^3/(mol*s)'), n=3.06, Ea=(12.552,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cb;C_rad/CdCs2 """, @@ -40666,7 +40666,7 @@ kinetics = Arrhenius(A=(136,'cm^3/(mol*s)'), n=3.06, Ea=(42.6768,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cb;C_rad/H/CdCd """, @@ -40679,7 +40679,7 @@ kinetics = Arrhenius(A=(6.83,'cm^3/(mol*s)'), n=3.06, Ea=(41.4216,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cb;C_rad/CdCdCs """, @@ -40692,7 +40692,7 @@ kinetics = Arrhenius(A=(182,'cm^3/(mol*s)'), n=3.06, Ea=(12.9704,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cb;C_rad/H2/Ct """, @@ -40705,7 +40705,7 @@ kinetics = Arrhenius(A=(59.9,'cm^3/(mol*s)'), n=3.06, Ea=(10.0416,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cb;C_rad/H/CtCs """, @@ -40718,7 +40718,7 @@ kinetics = Arrhenius(A=(18.2,'cm^3/(mol*s)'), n=3.06, Ea=(6.276,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cb;C_rad/CtCs2 """, @@ -40731,7 +40731,7 @@ kinetics = Arrhenius(A=(69.6,'cm^3/(mol*s)'), n=3.06, Ea=(33.0536,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cb;C_rad/H/CtCt """, @@ -40744,7 +40744,7 @@ kinetics = Arrhenius(A=(5.14,'cm^3/(mol*s)'), n=3.06, Ea=(32.2168,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cb;C_rad/CtCtCs """, @@ -40757,7 +40757,7 @@ kinetics = Arrhenius(A=(641,'cm^3/(mol*s)'), n=3.06, Ea=(-17.1544,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cb;Cb_rad """, @@ -40770,7 +40770,7 @@ kinetics = Arrhenius(A=(94.3,'cm^3/(mol*s)'), n=3.06, Ea=(5.4392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cb;C_rad/H2/Cb """, @@ -40783,7 +40783,7 @@ kinetics = Arrhenius(A=(13.6,'cm^3/(mol*s)'), n=3.06, Ea=(2.5104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cb;C_rad/H/CbCs """, @@ -40796,7 +40796,7 @@ kinetics = Arrhenius(A=(5.34,'cm^3/(mol*s)'), n=3.06, Ea=(-2.5104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cb;C_rad/CbCs2 """, @@ -40809,7 +40809,7 @@ kinetics = Arrhenius(A=(52.1,'cm^3/(mol*s)'), n=3.06, Ea=(-1.2552,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cb;C_rad/H2/S """, @@ -40822,7 +40822,7 @@ kinetics = Arrhenius(A=(105,'cm^3/(mol*s)'), n=3.06, Ea=(-7.9496,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cb;C_rad/H/CsS """, @@ -40835,7 +40835,7 @@ kinetics = Arrhenius(A=(30.7,'cm^3/(mol*s)'), n=3.06, Ea=(-14.2256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cb;C_rad/Cs2S """, @@ -40848,7 +40848,7 @@ kinetics = Arrhenius(A=(87.5,'cm^3/(mol*s)'), n=3.06, Ea=(28.0328,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cb;C_rad/H2/CS """, @@ -40861,7 +40861,7 @@ kinetics = Arrhenius(A=(65.8,'cm^3/(mol*s)'), n=3.06, Ea=(33.0536,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cb;C_rad/H/CSCs """, @@ -40874,7 +40874,7 @@ kinetics = Arrhenius(A=(40.6,'cm^3/(mol*s)'), n=3.06, Ea=(39.748,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cb;C_rad/CSCs2 """, @@ -40887,7 +40887,7 @@ kinetics = Arrhenius(A=(320,'cm^3/(mol*s)'), n=3.06, Ea=(-15.8992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cb;Cd_rad/NonDeS """, @@ -40900,7 +40900,7 @@ kinetics = Arrhenius(A=(170,'cm^3/(mol*s)'), n=3.06, Ea=(31.7984,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cb;Cd_rad/CS """, @@ -40913,7 +40913,7 @@ kinetics = Arrhenius(A=(81.5,'cm^3/(mol*s)'), n=3.06, Ea=(22.5936,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cb;C_rad/H/CdS """, @@ -40926,7 +40926,7 @@ kinetics = Arrhenius(A=(18,'cm^3/(mol*s)'), n=3.06, Ea=(17.5728,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cb;C_rad/CdCsS """, @@ -40939,7 +40939,7 @@ kinetics = Arrhenius(A=(229,'cm^3/(mol*s)'), n=3.06, Ea=(57.3208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cb;C_rad/H/CSS """, @@ -40952,7 +40952,7 @@ kinetics = Arrhenius(A=(84.4,'cm^3/(mol*s)'), n=3.06, Ea=(60.668,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cb;C_rad/CSCsS """, @@ -40965,7 +40965,7 @@ kinetics = Arrhenius(A=(175,'cm^3/(mol*s)'), n=3.06, Ea=(22.5936,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cb;C_rad/H/CtS """, @@ -40978,7 +40978,7 @@ kinetics = Arrhenius(A=(53.6,'cm^3/(mol*s)'), n=3.06, Ea=(19.6648,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cb;C_rad/CtCsS """, @@ -40991,7 +40991,7 @@ kinetics = Arrhenius(A=(55,'cm^3/(mol*s)'), n=3.06, Ea=(13.8072,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cb;C_rad/H/CbS """, @@ -41004,7 +41004,7 @@ kinetics = Arrhenius(A=(13.7,'cm^3/(mol*s)'), n=3.06, Ea=(6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cb;C_rad/CbCsS """, @@ -41017,7 +41017,7 @@ kinetics = Arrhenius(A=(953,'cm^3/(mol*s)'), n=3.06, Ea=(0.8368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cb;CS_pri_rad """, @@ -41030,7 +41030,7 @@ kinetics = Arrhenius(A=(553,'cm^3/(mol*s)'), n=3.06, Ea=(-5.4392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cb;CS_rad/Cs """, @@ -41043,7 +41043,7 @@ kinetics = Arrhenius(A=(423,'cm^3/(mol*s)'), n=3.06, Ea=(-1.2552,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cb;CS_rad/S """, @@ -41056,7 +41056,7 @@ kinetics = Arrhenius(A=(44400,'cm^3/(mol*s)'), n=3.06, Ea=(-11.2968,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeS;H_rad """, @@ -41069,7 +41069,7 @@ kinetics = Arrhenius(A=(800,'cm^3/(mol*s)'), n=3.06, Ea=(-7.1128,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeS;C_methyl """, @@ -41082,7 +41082,7 @@ kinetics = Arrhenius(A=(72.6,'cm^3/(mol*s)'), n=3.06, Ea=(-12.552,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeS;C_rad/H2/Cs """, @@ -41095,7 +41095,7 @@ kinetics = Arrhenius(A=(188.4,'cm^3/(mol*s)'), n=3.06, Ea=(-17.9912,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeS;C_rad/H/NonDeC """, @@ -41108,7 +41108,7 @@ kinetics = Arrhenius(A=(920,'cm^3/(mol*s)'), n=3.06, Ea=(-26.7776,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeS;C_rad/Cs3 """, @@ -41121,7 +41121,7 @@ kinetics = Arrhenius(A=(1054,'cm^3/(mol*s)'), n=3.06, Ea=(-17.1544,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeS;Cd_pri_rad """, @@ -41134,7 +41134,7 @@ kinetics = Arrhenius(A=(564,'cm^3/(mol*s)'), n=3.06, Ea=(-23.012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeS;Cd_rad/NonDeC """, @@ -41147,7 +41147,7 @@ kinetics = Arrhenius(A=(374,'cm^3/(mol*s)'), n=3.06, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeS;Cd_rad/Cd """, @@ -41160,7 +41160,7 @@ kinetics = Arrhenius(A=(65.8,'cm^3/(mol*s)'), n=3.06, Ea=(-10.8784,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeS;Cd_rad/Ct """, @@ -41173,7 +41173,7 @@ kinetics = Arrhenius(A=(576,'cm^3/(mol*s)'), n=3.06, Ea=(5.8576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeS;C_rad/H2/Cd """, @@ -41186,7 +41186,7 @@ kinetics = Arrhenius(A=(352,'cm^3/(mol*s)'), n=3.06, Ea=(5.0208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeS;C_rad/H/CdCs """, @@ -41199,7 +41199,7 @@ kinetics = Arrhenius(A=(78,'cm^3/(mol*s)'), n=3.06, Ea=(0.8368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeS;C_rad/CdCs2 """, @@ -41212,7 +41212,7 @@ kinetics = Arrhenius(A=(264,'cm^3/(mol*s)'), n=3.06, Ea=(25.9408,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeS;C_rad/H/CdCd """, @@ -41225,7 +41225,7 @@ kinetics = Arrhenius(A=(18.02,'cm^3/(mol*s)'), n=3.06, Ea=(24.6856,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeS;C_rad/CdCdCs """, @@ -41238,7 +41238,7 @@ kinetics = Arrhenius(A=(478,'cm^3/(mol*s)'), n=3.06, Ea=(3.3472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeS;C_rad/H2/Ct """, @@ -41251,7 +41251,7 @@ kinetics = Arrhenius(A=(214,'cm^3/(mol*s)'), n=3.06, Ea=(0.4184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeS;C_rad/H/CtCs """, @@ -41264,7 +41264,7 @@ kinetics = Arrhenius(A=(88.6,'cm^3/(mol*s)'), n=3.06, Ea=(-3.7656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeS;C_rad/CtCs2 """, @@ -41277,7 +41277,7 @@ kinetics = Arrhenius(A=(208,'cm^3/(mol*s)'), n=3.06, Ea=(20.5016,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeS;C_rad/H/CtCt """, @@ -41290,7 +41290,7 @@ kinetics = Arrhenius(A=(21,'cm^3/(mol*s)'), n=3.06, Ea=(19.6648,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeS;C_rad/CtCtCs """, @@ -41303,7 +41303,7 @@ kinetics = Arrhenius(A=(1474,'cm^3/(mol*s)'), n=3.06, Ea=(-23.4304,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeS;Cb_rad """, @@ -41316,7 +41316,7 @@ kinetics = Arrhenius(A=(198.8,'cm^3/(mol*s)'), n=3.06, Ea=(-5.8576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeS;C_rad/H2/Cb """, @@ -41329,7 +41329,7 @@ kinetics = Arrhenius(A=(39.2,'cm^3/(mol*s)'), n=3.06, Ea=(-8.7864,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeS;C_rad/H/CbCs """, @@ -41342,7 +41342,7 @@ kinetics = Arrhenius(A=(21,'cm^3/(mol*s)'), n=3.06, Ea=(-14.2256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeS;C_rad/CbCs2 """, @@ -41355,7 +41355,7 @@ kinetics = Arrhenius(A=(119.2,'cm^3/(mol*s)'), n=3.06, Ea=(-11.2968,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeS;C_rad/H2/S """, @@ -41368,7 +41368,7 @@ kinetics = Arrhenius(A=(328,'cm^3/(mol*s)'), n=3.06, Ea=(-17.9912,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeS;C_rad/H/CsS """, @@ -41381,7 +41381,7 @@ kinetics = Arrhenius(A=(131,'cm^3/(mol*s)'), n=3.06, Ea=(-24.2672,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeS;C_rad/Cs2S """, @@ -41394,7 +41394,7 @@ kinetics = Arrhenius(A=(179,'cm^3/(mol*s)'), n=3.06, Ea=(13.3888,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeS;C_rad/H2/CS """, @@ -41407,7 +41407,7 @@ kinetics = Arrhenius(A=(183.6,'cm^3/(mol*s)'), n=3.06, Ea=(17.5728,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeS;C_rad/H/CSCs """, @@ -41420,7 +41420,7 @@ kinetics = Arrhenius(A=(154.4,'cm^3/(mol*s)'), n=3.06, Ea=(24.6856,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeS;C_rad/CSCs2 """, @@ -41433,7 +41433,7 @@ kinetics = Arrhenius(A=(732,'cm^3/(mol*s)'), n=3.06, Ea=(-25.5224,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeS;Cd_rad/NonDeS """, @@ -41446,7 +41446,7 @@ kinetics = Arrhenius(A=(390,'cm^3/(mol*s)'), n=3.06, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeS;Cd_rad/CS """, @@ -41459,7 +41459,7 @@ kinetics = Arrhenius(A=(171.2,'cm^3/(mol*s)'), n=3.06, Ea=(7.5312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeS;C_rad/H/CdS """, @@ -41472,7 +41472,7 @@ kinetics = Arrhenius(A=(51.6,'cm^3/(mol*s)'), n=3.06, Ea=(2.5104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeS;C_rad/CdCsS """, @@ -41485,7 +41485,7 @@ kinetics = Arrhenius(A=(466,'cm^3/(mol*s)'), n=3.06, Ea=(38.9112,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeS;C_rad/H/CSS """, @@ -41498,7 +41498,7 @@ kinetics = Arrhenius(A=(234,'cm^3/(mol*s)'), n=3.06, Ea=(41.84,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeS;C_rad/CSCsS """, @@ -41511,7 +41511,7 @@ kinetics = Arrhenius(A=(456,'cm^3/(mol*s)'), n=3.06, Ea=(9.6232,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeS;C_rad/H/CtS """, @@ -41524,7 +41524,7 @@ kinetics = Arrhenius(A=(190.8,'cm^3/(mol*s)'), n=3.06, Ea=(6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeS;C_rad/CtCsS """, @@ -41537,7 +41537,7 @@ kinetics = Arrhenius(A=(115.6,'cm^3/(mol*s)'), n=3.06, Ea=(-1.2552,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeS;C_rad/H/CbS """, @@ -41550,7 +41550,7 @@ kinetics = Arrhenius(A=(39.4,'cm^3/(mol*s)'), n=3.06, Ea=(-8.368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeS;C_rad/CbCsS """, @@ -41563,7 +41563,7 @@ kinetics = Arrhenius(A=(2200,'cm^3/(mol*s)'), n=3.06, Ea=(-5.4392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeS;CS_pri_rad """, @@ -41576,7 +41576,7 @@ kinetics = Arrhenius(A=(1734,'cm^3/(mol*s)'), n=3.06, Ea=(-11.7152,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeS;CS_rad/Cs """, @@ -41589,7 +41589,7 @@ kinetics = Arrhenius(A=(968,'cm^3/(mol*s)'), n=3.06, Ea=(-10.8784,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeS;CS_rad/S """, @@ -41602,7 +41602,7 @@ kinetics = Arrhenius(A=(1910,'cm^3/(mol*s)'), n=3.15, Ea=(43.0952,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S_pri;S_rad/NonDeC """, @@ -41615,7 +41615,7 @@ kinetics = Arrhenius(A=(732,'cm^3/(mol*s)'), n=3.15, Ea=(58.9944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S_pri;S_rad/Cd """, @@ -41628,7 +41628,7 @@ kinetics = Arrhenius(A=(2980,'cm^3/(mol*s)'), n=3.15, Ea=(40.5848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S_pri;S_rad/Ct """, @@ -41641,7 +41641,7 @@ kinetics = Arrhenius(A=(934,'cm^3/(mol*s)'), n=3.15, Ea=(66.1072,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S_pri;S_rad/Cb """, @@ -41654,7 +41654,7 @@ kinetics = Arrhenius(A=(2740,'cm^3/(mol*s)'), n=3.15, Ea=(43.9738,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S_pri;S_rad/NonDeS """, @@ -41667,7 +41667,7 @@ kinetics = Arrhenius(A=(903,'cm^3/(mol*s)'), n=3.15, Ea=(-2.092,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeC;S_pri_rad """, @@ -41680,7 +41680,7 @@ kinetics = Arrhenius(A=(675,'cm^3/(mol*s)'), n=3.15, Ea=(35.7732,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeC;S_rad/Cd """, @@ -41693,7 +41693,7 @@ kinetics = Arrhenius(A=(716,'cm^3/(mol*s)'), n=3.15, Ea=(41.0032,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeC;S_rad/Ct """, @@ -41706,7 +41706,7 @@ kinetics = Arrhenius(A=(537,'cm^3/(mol*s)'), n=3.15, Ea=(28.2838,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeC;S_rad/Cb """, @@ -41719,7 +41719,7 @@ kinetics = Arrhenius(A=(557,'cm^3/(mol*s)'), n=3.15, Ea=(67.3206,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeC;S_rad/NonDeS """, @@ -41732,7 +41732,7 @@ kinetics = Arrhenius(A=(931,'cm^3/(mol*s)'), n=3.15, Ea=(-6.276,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cd;S_pri_rad """, @@ -41745,7 +41745,7 @@ kinetics = Arrhenius(A=(1810,'cm^3/(mol*s)'), n=3.15, Ea=(-2.5104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cd;S_rad/NonDeC """, @@ -41758,7 +41758,7 @@ kinetics = Arrhenius(A=(2110,'cm^3/(mol*s)'), n=3.15, Ea=(18.828,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cd;S_rad/Ct """, @@ -41771,7 +41771,7 @@ kinetics = Arrhenius(A=(682,'cm^3/(mol*s)'), n=3.15, Ea=(7.9496,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cd;S_rad/Cb """, @@ -41784,7 +41784,7 @@ kinetics = Arrhenius(A=(459,'cm^3/(mol*s)'), n=3.15, Ea=(-6.276,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cd;S_rad/NonDeS """, @@ -41797,7 +41797,7 @@ kinetics = Arrhenius(A=(493,'cm^3/(mol*s)'), n=3.15, Ea=(12.1336,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Ct;S_pri_rad """, @@ -41810,7 +41810,7 @@ kinetics = Arrhenius(A=(250,'cm^3/(mol*s)'), n=3.15, Ea=(-3.7656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Ct;S_rad/NonDeC """, @@ -41823,7 +41823,7 @@ kinetics = Arrhenius(A=(275,'cm^3/(mol*s)'), n=3.15, Ea=(3.3472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Ct;S_rad/Cd """, @@ -41836,7 +41836,7 @@ kinetics = Arrhenius(A=(964,'cm^3/(mol*s)'), n=3.15, Ea=(-2.092,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Ct;S_rad/Cb """, @@ -41849,7 +41849,7 @@ kinetics = Arrhenius(A=(351,'cm^3/(mol*s)'), n=3.15, Ea=(33.0118,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Ct;S_rad/NonDeS """, @@ -41862,7 +41862,7 @@ kinetics = Arrhenius(A=(199,'cm^3/(mol*s)'), n=3.15, Ea=(-5.8576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cb;S_pri_rad """, @@ -41875,7 +41875,7 @@ kinetics = Arrhenius(A=(241,'cm^3/(mol*s)'), n=3.15, Ea=(-3.3472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cb;S_rad/NonDeC """, @@ -41888,7 +41888,7 @@ kinetics = Arrhenius(A=(114,'cm^3/(mol*s)'), n=3.15, Ea=(10.46,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cb;S_rad/Cd """, @@ -41901,7 +41901,7 @@ kinetics = Arrhenius(A=(1240,'cm^3/(mol*s)'), n=3.15, Ea=(16.3176,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cb;S_rad/Ct """, @@ -41914,7 +41914,7 @@ kinetics = Arrhenius(A=(384,'cm^3/(mol*s)'), n=3.15, Ea=(39.0367,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cb;S_rad/NonDeS """, @@ -41927,7 +41927,7 @@ kinetics = Arrhenius(A=(2880,'cm^3/(mol*s)'), n=3.15, Ea=(-10.0416,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeS;S_pri_rad """, @@ -41940,7 +41940,7 @@ kinetics = Arrhenius(A=(1234,'cm^3/(mol*s)'), n=3.15, Ea=(-9.6232,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeS;S_rad/NonDeC """, @@ -41953,7 +41953,7 @@ kinetics = Arrhenius(A=(380,'cm^3/(mol*s)'), n=3.15, Ea=(-1.6736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeS;S_rad/Cd """, @@ -41966,7 +41966,7 @@ kinetics = Arrhenius(A=(2220,'cm^3/(mol*s)'), n=3.15, Ea=(-1.2552,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeS;S_rad/Ct """, @@ -41979,7 +41979,7 @@ kinetics = Arrhenius(A=(1896,'cm^3/(mol*s)'), n=3.15, Ea=(-7.1128,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeS;S_rad/Cb """, @@ -41992,7 +41992,7 @@ kinetics = Arrhenius(A=(0.0065,'cm^3/(mol*s)'), n=4.245, Ea=(30.1248,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(2500,'K')), rank = 6, shortDesc = """CBS-QB3 (RRHO), SSM""", - longDesc = + longDesc = """ SSM CBS-QB3 calculations for propargyl + vinylalcohol (RRHO approximation) @@ -42007,7 +42007,7 @@ kinetics = Arrhenius(A=(0.0084,'cm^3/(mol*s)'), n=4.36, Ea=(103.257,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(2500,'K')), rank = 6, shortDesc = """CBS-QB3 (RRHO), SSM""", - longDesc = + longDesc = """ SSM CBS-QB3 calculations for propargyl + vinylalcohol (RRHO approximation) @@ -42022,7 +42022,7 @@ kinetics = Arrhenius(A=(2e+06,'cm^3/(mol*s)'), n=1.8, Ea=(-5.4392,'kJ/mol'), T0=(1,'K'), Tmin=(295,'K'), Tmax=(600,'K')), rank = 11, shortDesc = """NIST SSM""", - longDesc = + longDesc = """ NIST CH3CHO + OH = CH3CO + H2O rate coefficient ref: DOI: 10.1016/S0082-0784(96)80252-9 Most estimates seem to be ~ 3E+12 for 200-350 K range @@ -42038,7 +42038,7 @@ kinetics = Arrhenius(A=(8.66e-06,'cm^3/(mol*s)'), n=5.09, Ea=(164.32,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """CCSD(T)/CBS//M08-HX/maug-cc-pVTZ MSTOR""", - longDesc = + longDesc = """ ref: Role of conformational structures and torsional anharmonicity in controlling chemical reaction rates and relative yields: butanal + HO2 reactions @@ -42055,7 +42055,7 @@ kinetics = Arrhenius(A=(3.24e-11,'cm^3/(mol*s)'), n=6.525, Ea=(12.1336,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """CCSD(T)/CBS//M08-HX/maug-cc-pVTZ MSTOR""", - longDesc = + longDesc = """ ref: Role of conformational structures and torsional anharmonicity in controlling chemical reaction rates and relative yields: butanal + HO2 reactions @@ -42072,7 +42072,7 @@ kinetics = Arrhenius(A=(1.66e-07,'cm^3/(mol*s)'), n=5.407, Ea=(0.16736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """CCSD(T)/CBS//M08-HX/maug-cc-pVTZ MSTOR""", - longDesc = + longDesc = """ ref: Role of conformational structures and torsional anharmonicity in controlling chemical reaction rates and relative yields: butanal + HO2 reactions @@ -42089,7 +42089,7 @@ kinetics = Arrhenius(A=(1.66e-07,'cm^3/(mol*s)'), n=5.407, Ea=(0.16736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 11, shortDesc = """Same as C_rad/H/Cs\H2\CO/Cs H2O2""", - longDesc = + longDesc = """ CCSD(T)/CBS//M08-HX/maug-cc-pVTZ MSTOR. ref: Role of conformational structures and torsional anharmonicity in controlling chemical reaction rates and @@ -42107,7 +42107,7 @@ kinetics = Arrhenius(A=(67,'cm^3/(mol*s)'), n=3.475, Ea=(-11.7152,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, shortDesc = """CCSD(T)/6-311++G(d,p)""", - longDesc = + longDesc = """ Kinetics of Hydrogen Abstraction Reactions of Butene Isomers by OH Radical s-allylic site from 1-Butene + OH ref: DOI: 10.1021/jp1062786 @@ -42123,7 +42123,7 @@ kinetics = Arrhenius(A=(12.18,'cm^3/(mol*s)'), n=3.774, Ea=(-6.23416,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, shortDesc = """CCSD(T)/6-311++G(d,p)""", - longDesc = + longDesc = """ Kinetics of Hydrogen Abstraction Reactions of Butene Isomers by OH Radical p-allylic site of 2-butene ref: DOI: 10.1021/jp1062786 @@ -42139,7 +42139,7 @@ kinetics = Arrhenius(A=(12,'cm^3/(mol*s)'), n=3.594, Ea=(-4.47688,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, shortDesc = """CCSD(T)/6-311++G(d,p)""", - longDesc = + longDesc = """ Kinetics of Hydrogen Abstraction Reactions of Butene Isomers by OH Radical p-allylic site of iso-butene ref: DOI: 10.1021/jp1062786 @@ -42155,7 +42155,7 @@ kinetics = Arrhenius(A=(2.4e+08,'cm^3/(mol*s)'), n=1.5, Ea=(39.3296,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 11, shortDesc = """Dean, A. M. [118]""", - longDesc = + longDesc = """ [118] Dean, A.M. Development and application of Detailed Kinetic Mechanisms for Free Radical Systems. @@ -42172,7 +42172,7 @@ kinetics = Arrhenius(A=(2.417e-07,'cm^3/(mol*s)'), n=5.48, Ea=(1.14642,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(700,'K')), rank = 6, shortDesc = """Masgrau et al. [141] Transition state theory.""", - longDesc = + longDesc = """ [141] Masgrau, L.; Gonzalez-Lafont, A.; Lluch, J.M. J. Phys. Chem. A. 1999, 103, 1044. H2O + OH --> OH + H2O . C.D.W refitted their k(T) to get A, n, and Ea, and divided original rate expression by 2, to get rate expression per H atom. @@ -42200,7 +42200,7 @@ kinetics = Arrhenius(A=(0.092,'cm^3/(mol*s)','*|/',3), n=3.96, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """MHS CBS-QB3 w/1dHR calculations, see node 536.""", - longDesc = + longDesc = """ Rxn family nodes: H2O2 + O_rad/NonDeO @@ -42220,7 +42220,7 @@ kinetics = Arrhenius(A=(0.472,'cm^3/(mol*s)'), n=4.34, Ea=(23.012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Degeneracy not recalculated @@ -42235,7 +42235,7 @@ kinetics = Arrhenius(A=(0.00518,'cm^3/(mol*s)'), n=4.34, Ea=(43.0952,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Degeneracy not recalculated @@ -42250,7 +42250,7 @@ kinetics = Arrhenius(A=(0.00092,'cm^3/(mol*s)'), n=4.34, Ea=(38.4928,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Degeneracy not recalculated @@ -42265,7 +42265,7 @@ kinetics = Arrhenius(A=(0.000865,'cm^3/(mol*s)'), n=4.34, Ea=(31.38,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Degeneracy not recalculated @@ -42280,7 +42280,7 @@ kinetics = Arrhenius(A=(0.000542,'cm^3/(mol*s)'), n=4.34, Ea=(20.5016,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Degeneracy not recalculated @@ -42295,7 +42295,7 @@ kinetics = Arrhenius(A=(0.00145,'cm^3/(mol*s)'), n=4.34, Ea=(56.9024,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Degeneracy not recalculated @@ -42310,7 +42310,7 @@ kinetics = Arrhenius(A=(0.00229,'cm^3/(mol*s)'), n=4.34, Ea=(48.9528,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Degeneracy not recalculated @@ -42325,7 +42325,7 @@ kinetics = Arrhenius(A=(0.000119,'cm^3/(mol*s)'), n=4.34, Ea=(34.7272,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Degeneracy not recalculated @@ -42340,7 +42340,7 @@ kinetics = Arrhenius(A=(0.000391,'cm^3/(mol*s)'), n=4.34, Ea=(37.2376,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Degeneracy not recalculated @@ -42355,7 +42355,7 @@ kinetics = Arrhenius(A=(3.92e-06,'cm^3/(mol*s)'), n=4.34, Ea=(15.8992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Degeneracy not recalculated @@ -42370,7 +42370,7 @@ kinetics = Arrhenius(A=(0.00571,'cm^3/(mol*s)'), n=4.34, Ea=(48.9528,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Degeneracy not recalculated @@ -42385,7 +42385,7 @@ kinetics = Arrhenius(A=(0.00166,'cm^3/(mol*s)'), n=4.34, Ea=(39.3296,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Degeneracy not recalculated @@ -42400,7 +42400,7 @@ kinetics = Arrhenius(A=(0.000324,'cm^3/(mol*s)'), n=4.34, Ea=(25.9408,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Degeneracy not recalculated @@ -42415,7 +42415,7 @@ kinetics = Arrhenius(A=(0.00403,'cm^3/(mol*s)'), n=4.34, Ea=(37.2376,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Degeneracy not recalculated @@ -42430,7 +42430,7 @@ kinetics = Arrhenius(A=(8.1e-05,'cm^3/(mol*s)'), n=4.34, Ea=(17.9912,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Degeneracy not recalculated @@ -42445,7 +42445,7 @@ kinetics = Arrhenius(A=(0.00342,'cm^3/(mol*s)'), n=4.34, Ea=(55.6472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cb;C_rad/H2/Cb """, @@ -42458,7 +42458,7 @@ kinetics = Arrhenius(A=(0.00095,'cm^3/(mol*s)'), n=4.34, Ea=(41.84,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbCs;C_rad/H/CbCs """, @@ -42471,7 +42471,7 @@ kinetics = Arrhenius(A=(9.08e-06,'cm^3/(mol*s)'), n=4.34, Ea=(24.2672,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/CbCs2 """, @@ -42484,7 +42484,7 @@ kinetics = Arrhenius(A=(0.00925,'cm^3/(mol*s)'), n=4.34, Ea=(25.5224,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Degeneracy not recalculated @@ -42499,7 +42499,7 @@ kinetics = Arrhenius(A=(0.00556,'cm^3/(mol*s)'), n=4.34, Ea=(18.828,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Degeneracy not recalculated @@ -42514,7 +42514,7 @@ kinetics = Arrhenius(A=(0.0043,'cm^3/(mol*s)'), n=4.34, Ea=(47.2792,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Degeneracy not recalculated @@ -42529,7 +42529,7 @@ kinetics = Arrhenius(A=(0.0864,'cm^3/(mol*s)'), n=4.34, Ea=(22.1752,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cb_H;Cb_rad """, @@ -42542,7 +42542,7 @@ kinetics = Arrhenius(A=(0.0308,'cm^3/(mol*s)'), n=4.34, Ea=(49.7896,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Degeneracy not recalculated @@ -42557,7 +42557,7 @@ kinetics = Arrhenius(A=(0.000139,'cm^3/(mol*s)'), n=4.34, Ea=(36.8192,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Degeneracy not recalculated @@ -42572,7 +42572,7 @@ kinetics = Arrhenius(A=(0.000816,'cm^3/(mol*s)'), n=4.34, Ea=(26.3592,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Degeneracy not recalculated @@ -42587,7 +42587,7 @@ kinetics = Arrhenius(A=(0.000844,'cm^3/(mol*s)'), n=4.34, Ea=(24.2672,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Degeneracy not recalculated @@ -42602,7 +42602,7 @@ kinetics = Arrhenius(A=(0.000162,'cm^3/(mol*s)'), n=4.34, Ea=(8.7864,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Degeneracy not recalculated @@ -42617,7 +42617,7 @@ kinetics = Arrhenius(A=(0.00281,'cm^3/(mol*s)'), n=4.34, Ea=(80.7512,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Degeneracy not recalculated @@ -42632,7 +42632,7 @@ kinetics = Arrhenius(A=(0.00289,'cm^3/(mol*s)'), n=4.34, Ea=(40.5848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Degeneracy not recalculated @@ -42647,7 +42647,7 @@ kinetics = Arrhenius(A=(0.000273,'cm^3/(mol*s)'), n=4.34, Ea=(29.7064,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Degeneracy not recalculated @@ -42662,7 +42662,7 @@ kinetics = Arrhenius(A=(0.00297,'cm^3/(mol*s)'), n=4.34, Ea=(-15.4808,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Degeneracy not recalculated @@ -42677,7 +42677,7 @@ kinetics = Arrhenius(A=(0.051,'cm^3/(mol*s)'), n=4.34, Ea=(84.0984,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Degeneracy not recalculated @@ -42692,7 +42692,7 @@ kinetics = Arrhenius(A=(0.00134,'cm^3/(mol*s)'), n=4.34, Ea=(33.472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Degeneracy not recalculated @@ -42707,7 +42707,7 @@ kinetics = Arrhenius(A=(0.000174,'cm^3/(mol*s)'), n=4.34, Ea=(40.5848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Degeneracy not recalculated @@ -42722,7 +42722,7 @@ kinetics = Arrhenius(A=(0.00145,'cm^3/(mol*s)'), n=4.34, Ea=(43.0952,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Degeneracy not recalculated @@ -42737,7 +42737,7 @@ kinetics = Arrhenius(A=(0.00118,'cm^3/(mol*s)'), n=4.34, Ea=(27.6144,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Degeneracy not recalculated @@ -42752,7 +42752,7 @@ kinetics = Arrhenius(A=(0.000354,'cm^3/(mol*s)'), n=4.34, Ea=(10.0416,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Degeneracy not recalculated @@ -42767,7 +42767,7 @@ kinetics = Arrhenius(A=(0.000424,'cm^3/(mol*s)'), n=4.34, Ea=(26.3592,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbS;C_rad/H/CbS """, @@ -42780,7 +42780,7 @@ kinetics = Arrhenius(A=(2.7e-05,'cm^3/(mol*s)'), n=4.34, Ea=(2.092,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CbCsS;C_rad/CbCsS """, @@ -42793,7 +42793,7 @@ kinetics = Arrhenius(A=(0.0548,'cm^3/(mol*s)'), n=4.34, Ea=(44.7688,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Degeneracy not recalculated @@ -42808,7 +42808,7 @@ kinetics = Arrhenius(A=(0.0141,'cm^3/(mol*s)'), n=4.34, Ea=(40.1664,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Degeneracy not recalculated @@ -42823,7 +42823,7 @@ kinetics = Arrhenius(A=(0.00677,'cm^3/(mol*s)'), n=4.34, Ea=(38.9112,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Degeneracy not recalculated @@ -42838,7 +42838,7 @@ kinetics = Arrhenius(A=(0.00797,'cm^3/(mol*s)'), n=4.34, Ea=(53.9736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Degeneracy not recalculated @@ -42853,7 +42853,7 @@ kinetics = Arrhenius(A=(0.0268,'cm^3/(mol*s)'), n=4.34, Ea=(66.1072,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Degeneracy not recalculated @@ -42868,7 +42868,7 @@ kinetics = Arrhenius(A=(301,'cm^3/(mol*s)'), n=3.15, Ea=(18.4096,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Degeneracy not recalculated @@ -42883,7 +42883,7 @@ kinetics = Arrhenius(A=(668,'cm^3/(mol*s)'), n=3.15, Ea=(7.5312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Degeneracy not recalculated @@ -42898,7 +42898,7 @@ kinetics = Arrhenius(A=(789,'cm^3/(mol*s)'), n=3.15, Ea=(7.9496,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Degeneracy not recalculated @@ -42913,7 +42913,7 @@ kinetics = Arrhenius(A=(4210,'cm^3/(mol*s)'), n=3.15, Ea=(12.1336,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Degeneracy not recalculated @@ -42928,7 +42928,7 @@ kinetics = Arrhenius(A=(189,'cm^3/(mol*s)'), n=3.15, Ea=(12.1336,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cb;S_rad/Cb """, @@ -42941,7 +42941,7 @@ kinetics = Arrhenius(A=(113,'cm^3/(mol*s)'), n=3.15, Ea=(1.6736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Degeneracy not recalculated @@ -42956,7 +42956,7 @@ kinetics = Arrhenius(A=(4.86,'m^3/(mol*s)'), n=1.87, Ea=(32393.6,'J/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 1, shortDesc = """Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli""", - longDesc = + longDesc = """ Degeneracy not recalculated @@ -42971,7 +42971,7 @@ kinetics = Arrhenius(A=(2.4e+08,'cm^3/(mol*s)'), n=1.5, Ea=(4.16,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 1, shortDesc = """Added by Beat Buesser, value for reaction: HNO2 + H = H2 + NO2 (B&D #41a) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli""", - longDesc = + longDesc = """ Converted to training reaction manually from rate rule: N5dc/H/NonDeOO;H_rad """, @@ -42984,7 +42984,7 @@ kinetics = Arrhenius(A=(1.7e+08,'cm^3/(mol*s)'), n=1.5, Ea=(2.36,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 1, shortDesc = """Added by Beat Buesser, value for reaction: HNO2 + O = OH + NO2 (B&D #41b) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli""", - longDesc = + longDesc = """ Converted to training reaction manually from rate rule: N5dc/H/NonDeOO;O_atom_triplet """, @@ -42997,7 +42997,7 @@ kinetics = Arrhenius(A=(1.2e+06,'cm^3/(mol*s)'), n=2, Ea=(-0.79,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 1, shortDesc = """Added by Beat Buesser, value for reaction: HNO2 + OH = H2O + NO2 (B&D #41c) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli""", - longDesc = + longDesc = """ Converted to training reaction manually from rate rule: N5dc/H/NonDeOO;O_pri_rad """, @@ -43010,7 +43010,7 @@ kinetics = Arrhenius(A=(810000,'cm^3/(mol*s)'), n=1.87, Ea=(4.84,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 1, shortDesc = """Added by Beat Buesser, value for reaction: HNO2 + CH3 = NO2 + CH4 (B&D #41d) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli""", - longDesc = + longDesc = """ Converted to training reaction manually from rate rule: N5dc/H/NonDeOO;C_methyl """, @@ -43023,7 +43023,7 @@ kinetics = Arrhenius(A=(920000,'cm^3/(mol*s)'), n=1.94, Ea=(0.87,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 1, shortDesc = """Added by Beat Buesser, value for reaction: HNO2 + NH2 = NO2 + NH3 (B&D #413) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli""", - longDesc = + longDesc = """ Converted to training reaction manually from rate rule: N5dc/H/NonDeOO;NH2_rad """, @@ -43036,7 +43036,7 @@ kinetics = Arrhenius(A=(1.65,'cm^3/(mol*s)'), n=3.41, Ea=(-4,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), comment="""Fitted to 51 data points; dA = *|/ 1.13644, dn = +|- 0.0159552, dEa = +|- 0.120945 kJ/mol"""), rank = 3, shortDesc = """CCSD(T)-F12a/aug-cc-pVTZ//wB97x-D3/6-311++G(3df,3pd)""", - longDesc = + longDesc = """ Calculated by alongd (xq1453 f) opt, freq: wB97x-D3/6-311++G(3df,3pd) @@ -43052,7 +43052,7 @@ kinetics = Arrhenius(A=(7.14,'cm^3/(mol*s)'), n=3.59, Ea=(81.1,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), comment="""Fitted to 51 data points; dA = *|/ 1.04766, dn = +|- 0.00580835, dEa = +|- 0.044029 kJ/mol"""), rank = 3, shortDesc = """CCSD(T)-F12a/aug-cc-pVTZ//wB97x-D3/6-311++G(3df,3pd)""", - longDesc = + longDesc = """ Calculated by alongd (xq1453 r) opt, freq: wB97x-D3/6-311++G(3df,3pd) @@ -43068,7 +43068,7 @@ kinetics = Arrhenius(A=(0.231,'cm^3/(mol*s)'), n=3.93, Ea=(70.1,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(3000,'K'), comment="""Fitted to 51 data points; dA = *|/ 1.2035, dn = +|- 0.0225658, dEa = +|- 0.225133 kJ/mol"""), rank = 3, shortDesc = """CCSD(T)-F12a/aug-cc-pVTZ//wB97x-D3/6-311++G(3df,3pd)""", - longDesc = + longDesc = """ Calculated by alongd (xq1330 f) opt, freq: wB97x-D3/6-311++G(3df,3pd) @@ -43084,7 +43084,7 @@ kinetics = Arrhenius(A=(29.8,'cm^3/(mol*s)'), n=3.61, Ea=(24.3,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(3000,'K'), comment="""Fitted to 51 data points; dA = *|/ 1.21122, dn = +|- 0.0233453, dEa = +|- 0.232911 kJ/mol"""), rank = 3, shortDesc = """CCSD(T)-F12a/aug-cc-pVTZ//wB97x-D3/6-311++G(3df,3pd)""", - longDesc = + longDesc = """ Calculated by alongd (xq1330 r) opt, freq: wB97x-D3/6-311++G(3df,3pd) @@ -43100,7 +43100,7 @@ kinetics = Arrhenius(A=(0.422,'cm^3/(mol*s)'), n=3.93, Ea=(70.1,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(3000,'K'), comment="""Fitted to 51 data points; dA = *|/ 1.35051, dn = +|- 0.0366059, dEa = +|- 0.365208 kJ/mol"""), rank = 3, shortDesc = """CCSD(T)-F12a/aug-cc-pVTZ//wB97x-D3/6-311++G(3df,3pd)""", - longDesc = + longDesc = """ Calculated by alongd (xq1485 f) opt, freq: wB97x-D3/6-311++G(3df,3pd) @@ -43116,7 +43116,7 @@ kinetics = Arrhenius(A=(0.353,'cm^3/(mol*s)'), n=3.81, Ea=(40,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(3000,'K'), comment="""Fitted to 51 data points; dA = *|/ 1.40215, dn = +|- 0.0411776, dEa = +|- 0.410819 kJ/mol"""), rank = 3, shortDesc = """CCSD(T)-F12a/aug-cc-pVTZ//wB97x-D3/6-311++G(3df,3pd)""", - longDesc = + longDesc = """ Calculated by alongd (xq1485 r) opt, freq: wB97x-D3/6-311++G(3df,3pd) @@ -43132,7 +43132,7 @@ kinetics = Arrhenius(A=(1530,'cm^3/(mol*s)'), n=2.79, Ea=(16.8,'kJ/mol'), T0=(1,'K'), Tmin=(250,'K'), Tmax=(2500,'K')), rank = 3, shortDesc = """CBS-QB3""", - longDesc = + longDesc = """ Calculated by Ryan Gillis at CBS-QB3 - Sept 2019 """, @@ -43145,7 +43145,7 @@ kinetics = Arrhenius(A=(0.000116,'cm^3/(mol*s)'), n=4.96, Ea=(19.9,'kJ/mol'), T0=(1,'K'), Tmin=(250,'K'), Tmax=(2500,'K')), rank = 3, shortDesc = """CBS-QB3""", - longDesc = + longDesc = """ Calculated by Ryan Gillis at CBS-QB3 - Sept 2019 """, @@ -43158,7 +43158,7 @@ kinetics = Arrhenius(A=(497,'cm^3/(mol*s)'), n=2.95, Ea=(28.4,'kJ/mol'), T0=(1,'K'), Tmin=(250,'K'), Tmax=(2500,'K'), comment="""Fitted to 51 data points; dA = *|/ 1.46606, dn = +|- 0.0488369, dEa = +|- 0.308498 kJ/mol"""), rank = 3, shortDesc = """CBS-QB3""", - longDesc = + longDesc = """ Calculated by Ryan Gillis at CBS-QB3 - Sept 2019 """, @@ -43171,7 +43171,7 @@ kinetics = Arrhenius(A=(1.3,'cm^3/(mol*s)'), n=3.18, Ea=(-17.6,'kJ/mol'), T0=(1,'K'), Tmin=(250,'K'), Tmax=(2500,'K'), comment="""Fitted to 51 data points; dA = *|/ 1.27444, dn = +|- 0.030956, dEa = +|- 0.195546 kJ/mol"""), rank = 3, shortDesc = """CBS-QB3""", - longDesc = + longDesc = """ Calculated by Ryan Gillis at CBS-QB3 - Sept 2019 """, @@ -43184,7 +43184,7 @@ kinetics = Arrhenius(A=(1.25e-06,'cm^3/(mol*s)'), n=5.04, Ea=(23.6,'kJ/mol'), T0=(1,'K'), Tmin=(250,'K'), Tmax=(2500,'K'), comment="""Fitted to 51 data points; dA = *|/ 1.30379, dn = +|- 0.0338626, dEa = +|- 0.213907 kJ/mol"""), rank = 3, shortDesc = """CBS-QB3""", - longDesc = + longDesc = """ Calculated by Ryan Gillis at CBS-QB3 - Sept 2019 """, @@ -43197,7 +43197,7 @@ kinetics = Arrhenius(A=(608,'cm^3/(mol*s)'), n=2.96, Ea=(39.3,'kJ/mol'), T0=(1,'K'), Tmin=(250,'K'), Tmax=(2500,'K'), comment="""Fitted to 51 data points; dA = *|/ 1.439, dn = +|- 0.0464588, dEa = +|- 0.293476 kJ/mol"""), rank = 3, shortDesc = """CBS-QB3""", - longDesc = + longDesc = """ Calculated by Ryan Gillis at CBS-QB3 - Sept 2019 """, @@ -43210,7 +43210,7 @@ kinetics = Arrhenius(A=(0.247,'cm^3/(mol*s)'), n=3.68, Ea=(4.5,'kJ/mol'), T0=(1,'K'), Tmin=(250,'K'), Tmax=(2500,'K'), comment="""Fitted to 51 data points; dA = *|/ 1.18724, dn = +|- 0.0219085, dEa = +|- 0.138394 kJ/mol"""), rank = 3, shortDesc = """CBS-QB3""", - longDesc = + longDesc = """ Calculated by Ryan Gillis at CBS-QB3 - Sept 2019 """, @@ -43223,7 +43223,7 @@ kinetics = Arrhenius(A=(1.13e-06,'cm^3/(mol*s)'), n=5.14, Ea=(29.7,'kJ/mol'), T0=(1,'K'), Tmin=(250,'K'), Tmax=(2500,'K'), comment="""Fitted to 51 data points; dA = *|/ 1.28286, dn = +|- 0.0317971, dEa = +|- 0.20086 kJ/mol"""), rank = 3, shortDesc = """CBS-QB3""", - longDesc = + longDesc = """ Calculated by Ryan Gillis at CBS-QB3 - Sept 2019 """, @@ -43236,7 +43236,7 @@ kinetics = Arrhenius(A=(2.1e-17,'cm^3/(molecule*s)'), n=2.53, Ea=(135.9,'kJ/mol'), T0=(1,'K'), Tmin=(250,'K'), Tmax=(2500,'K')), rank = 3, shortDesc = """Training reaction from kinetics library: Iodine-H_abstraction""", - longDesc = + longDesc = """ HI + CH3 = I + CH4 Arrhenius parameters calculated at the CCSD(T)/ANO-RCC-L(I)//MP2/cc-pVTZ level of theory @@ -43252,7 +43252,7 @@ kinetics = Arrhenius(A=(2.7e-19,'cm^3/(molecule*s)'), n=2.38, Ea=(-5.3,'kJ/mol'), T0=(1,'K'), Tmin=(250,'K'), Tmax=(2500,'K')), rank = 3, shortDesc = """Training reaction from kinetics library: Iodine-H_abstraction""", - longDesc = + longDesc = """ HI + CH3 = I + CH4 Arrhenius parameters calculated at the CCSD(T)/ANO-RCC-L(I)//MP2/ cc-pVTZ level of theory @@ -43268,7 +43268,7 @@ kinetics = Arrhenius(A=(4e-16,'cm^3/(molecule*s)'), n=1.93, Ea=(128.2,'kJ/mol'), T0=(1,'K'), Tmin=(250,'K'), Tmax=(2500,'K')), rank = 3, shortDesc = """Training reaction from kinetics library: Iodine-H_abstraction""", - longDesc = + longDesc = """ I + H2 => HI + H Arrhenius parameters calculated at the CCSD(T)/cc-pVQZ//MP2/cc-pVTZ level of theory @@ -43284,7 +43284,7 @@ kinetics = Arrhenius(A=(3.6e-16,'cm^3/(molecule*s)'), n=1.68, Ea=(-2.3,'kJ/mol'), T0=(1,'K'), Tmin=(250,'K'), Tmax=(2500,'K')), rank = 3, shortDesc = """Training reaction from kinetics library: Iodine-H_abstraction""", - longDesc = + longDesc = """ HI + H => I + H2 Arrhenius parameters calculated at the CCSD(T)/cc-pVQZ//MP2/cc-pVTZ level of theory @@ -43300,7 +43300,7 @@ kinetics = Arrhenius(A=(5.2e-17,'cm^3/(molecule*s)'), n=2.26, Ea=(181.2,'kJ/mol'), T0=(1,'K'), Tmin=(250,'K'), Tmax=(2500,'K')), rank = 3, shortDesc = """Training reaction from kinetics library: Iodine-H_abstraction""", - longDesc = + longDesc = """ I + H2O => HI + OH Arrhenius parameters calculated at the CCSD(T)/cc-pVQZ//MP2/cc-pVTZ level of theory @@ -43316,7 +43316,7 @@ kinetics = Arrhenius(A=(1.2e-17,'cm^3/(molecule*s)'), n=2.09, Ea=(-7.9,'kJ/mol'), T0=(1,'K'), Tmin=(250,'K'), Tmax=(2500,'K')), rank = 3, shortDesc = """Training reaction from kinetics library: Iodine-H_abstraction""", - longDesc = + longDesc = """ HI + OH => I + H2O Arrhenius parameters calculated at the CCSD(T)/cc-pVQZ//MP2/cc-pVTZ level of theory @@ -43332,7 +43332,7 @@ kinetics = Arrhenius(A=(4.7e-16,'cm^3/(molecule*s)'), n=1.7, Ea=(124.4,'kJ/mol'), T0=(1,'K'), Tmin=(250,'K'), Tmax=(2500,'K')), rank = 3, shortDesc = """Training reaction from kinetics library: Iodine-H_abstraction""", - longDesc = + longDesc = """ I + OH => HI + O Arrhenius parameters calculated at the CCSD(T)/cc-pVQZ//MP2/cc-pVTZ level of theory @@ -43348,7 +43348,7 @@ kinetics = Arrhenius(A=(9.6e-16,'cm^3/(molecule*s)'), n=1.5, Ea=(4.9,'kJ/mol'), T0=(1,'K'), Tmin=(250,'K'), Tmax=(2500,'K')), rank = 3, shortDesc = """Training reaction from kinetics library: Iodine-H_abstraction""", - longDesc = + longDesc = """ HI + O => I + OH Arrhenius parameters calculated at the CCSD(T)/cc-pVQZ//MP2/cc-pVTZ level of theory @@ -43364,7 +43364,7 @@ kinetics = Arrhenius(A=(3.57e-24,'cm^3/(molecule*s)'), n=3.59, Ea=(73.83,'kJ/mol'), T0=(1,'K'), Tmin=(250,'K'), Tmax=(2500,'K')), rank = 3, shortDesc = """Training reaction from kinetics library: Iodine-H_abstraction""", - longDesc = + longDesc = """ I + H2O2 <=> HI + HO2 Arrhenius parameters calculated at the CCSD(T)/CBS(T,Q)//B3LYP/aug-cc-pVTZ level of theory + CVT/SCT @@ -43379,7 +43379,7 @@ kinetics = Arrhenius(A=(2.96e-11,'cm^3/(molecule*s)'), n=0, Ea=(75.5,'kJ/mol'), T0=(1,'K'), Tmin=(481,'K'), Tmax=(573,'K')), rank = 1, shortDesc = """Training reaction from kinetics library: Iodine-H_abstraction""", - longDesc = + longDesc = """ I + C3H6 <=> HI + C3H5 D. M. Golden, A. S. Rodgers and S. W. Benson, J. Am. Chem. Soc., 1966, 88, 3196-3198 @@ -43396,7 +43396,7 @@ kinetics = Arrhenius(A=(2.21e-10,'cm^3/(molecule*s)'), n=0, Ea=(111,'kJ/mol'), T0=(1,'K'), Tmin=(503,'K'), Tmax=(618,'K')), rank = 1, shortDesc = """Training reaction from kinetics library: Iodine-H_abstraction""", - longDesc = + longDesc = """ I + C2H6 <=> HI + C2H5 Knox, J.H.; Musgrave, R.G., Trans. Faraday Soc., 63, 2201-2216, 1967 @@ -43423,7 +43423,7 @@ ), referenceType = "An estimated temperature-independent rate constant for the reaction between C6H5 and HI", rank = 10, - longDesc = + longDesc = """ An estimated temperature-independent rate constant for the reaction between C6H5 and HI """, @@ -43436,10 +43436,10 @@ kinetics = Arrhenius(A=(2.80023e+07,'cm^3/(mol*s)'), n=1.6, Ea=(1970.25,'J/mol'), T0=(1,'K'), Tmin=(235,'K'), Tmax=(1407,'K')), rank = 7, shortDesc = """Measured by shock tube experiments.""", - longDesc = + longDesc = """ -Cited from Badra, Jihad, Ehson F. Nasir, and Aamir Farooq. "Site-specific rate constant -measurements for primary and secondary h-and d-abstraction by oh radicals: Propane and n-butane." The Journal +Cited from Badra, Jihad, Ehson F. Nasir, and Aamir Farooq. "Site-specific rate constant +measurements for primary and secondary h-and d-abstraction by oh radicals: Propane and n-butane." The Journal of PhysicalChemistry A 118.26 (2014): 4652-4660. """, ) @@ -43451,7 +43451,7 @@ kinetics = Arrhenius(A=(1.41e+10,'cm^3/(mol*s)'), n=0.94, Ea=(504.7,'cal/mol'), T0=(1,'K')), rank = 10, shortDesc = """From JetSurF2.0 NC5H12 + OH <=> SXC5H11 + H2O""", - longDesc = + longDesc = """ From JetSurF2.0 NC5H12 + OH <=> SXC5H11 + H2O """, @@ -43464,10 +43464,10 @@ kinetics = Arrhenius(A=(2.86045e+06,'cm^3/(mol*s)'), n=1.811, Ea=(-511,'cal/mol'), T0=(1,'K')), rank = 7, shortDesc = """Measured by shock tube experiments.""", - longDesc = + longDesc = """ -Cited from Sivaramakrishnan, R., and J. V. Michael. "Rate constants for OH with -selected large alkanes: shock-tube measurements and an improved group scheme." The +Cited from Sivaramakrishnan, R., and J. V. Michael. "Rate constants for OH with +selected large alkanes: shock-tube measurements and an improved group scheme." The Journal of Physical Chemistry A 113.17 (2009): 5047-5060. """, ) @@ -43487,7 +43487,7 @@ ), referenceType = "theory", rank = 3, - longDesc = + longDesc = """ CASPT2(2e,2o)/cc-pvdz (VRC-TST) """, @@ -43508,7 +43508,7 @@ ), referenceType = "theory", rank = 3, - longDesc = + longDesc = """ CASPT2(2e,2o)/cc-pvdz (VRC-TST) """, @@ -43535,7 +43535,7 @@ ), referenceType = "theory", rank = 3, - longDesc = + longDesc = u""" CCSD(T)/cc-pV(D,T)Z//B3LYP/6-311g(d,p) Rate calculations using conventional TST, done with Multiwell 2016 @@ -43563,7 +43563,7 @@ ), referenceType = "theory", rank = 5, - longDesc = + longDesc = u""" CCSD(T)/cc-pV(D,T)Z//B3LYP/6-311g(d,p) Rate calculations using conventional TST, done with Multiwell 2016 @@ -43591,7 +43591,7 @@ ), referenceType = "theory", rank = 7, - longDesc = + longDesc = u""" M06-2X/6-311g(d,p)//B3LYP/6-311g(d,p) Rate calculations using conventional TST, done with Multiwell 2016 @@ -43619,7 +43619,7 @@ ), referenceType = "theory", rank = 7, - longDesc = + longDesc = u""" M06-2X/6-311g(d,p)//B3LYP/6-311g(d,p) Rate calculations using conventional TST, done with Multiwell 2016 @@ -43647,7 +43647,7 @@ ), referenceType = "theory", rank = 7, - longDesc = + longDesc = u""" M06-2X/6-311g(d,p)//B3LYP/6-311g(d,p) Rate calculations using conventional TST, done with Multiwell 2016 @@ -43675,7 +43675,7 @@ ), referenceType = "theory", rank = 7, - longDesc = + longDesc = u""" M06-2X/6-311g(d,p)//B3LYP/6-311g(d,p) Rate calculations using conventional TST, done with Multiwell 2016 @@ -43703,11 +43703,48 @@ ), referenceType = "theory", rank = 7, - longDesc = + longDesc = u""" M06-2X/6-311g(d,p)//B3LYP/6-311g(d,p) Rate calculations using conventional TST, done with Multiwell 2016 1D Eckart tunneling corrections -""", +""" ) +entry( + index = 3116, + label = "CH3_r3 + HLi <=> CH4b + Li", + degeneracy = 1.0, + kinetics = Arrhenius(A=(79732.1,'cm^3/(mol*s)'), n=2.61156, Ea=(12.1363,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=3.39470212956669,B=1.6022203760198037,E=1.4946262264125265,L=10.49010693814182,A=0.4943151788298517,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryKinetics +Original entry: [CH3] + [Li][H] <=> [Li] + C +TS method summary for TS1 in [CH3] + [Li][H] <=> [Li] + C: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 3, TS optical isomers: 1 + +Optimized TS geometry: +Li 2.70871273 -0.01490895 0.00158396 +C -0.96949251 0.00074660 0.00030355 +H 1.04579798 -0.00431498 -0.00287904 +H -1.12331191 -0.67940335 -0.82540465 +H -1.11719084 1.05691017 -0.17519024 +H -1.11679945 -0.37438412 1.00313346 + + +No rotors considered for this TS. +ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvpused COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 1724.5822620152626 J/mol +""", +) diff --git a/input/kinetics/families/Intra_R_Add_Endocyclic/training/dictionary.txt b/input/kinetics/families/Intra_R_Add_Endocyclic/training/dictionary.txt index a61f387592..bd4f8cfdf3 100755 --- a/input/kinetics/families/Intra_R_Add_Endocyclic/training/dictionary.txt +++ b/input/kinetics/families/Intra_R_Add_Endocyclic/training/dictionary.txt @@ -38146,3 +38146,30 @@ multiplicity 2 14 H u0 p0 c0 {8,S} 15 H u0 p0 c0 {5,S} +C3H4LiO3 +multiplicity 2 +1 *5 O u0 p2 c0 {4,S} {6,S} +2 *3 O u0 p2 c0 {5,S} {6,S} +3 O u0 p2 c0 {6,S} {7,S} +4 *4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +5 *1 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +6 *2 C u1 p0 c0 {1,S} {2,S} {3,S} +7 Li u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} + +C3H4LiO3-2 +multiplicity 2 +1 *5 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {6,S} {7,S} +3 *3 O u0 p2 c0 {6,D} +4 *4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +5 *1 C u1 p0 c0 {4,S} {10,S} {11,S} +6 *2 C u0 p0 c0 {1,S} {2,S} {3,D} +7 Li u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} diff --git a/input/kinetics/families/Intra_R_Add_Endocyclic/training/reactions.py b/input/kinetics/families/Intra_R_Add_Endocyclic/training/reactions.py index 5466ffe94a..534f95931e 100755 --- a/input/kinetics/families/Intra_R_Add_Endocyclic/training/reactions.py +++ b/input/kinetics/families/Intra_R_Add_Endocyclic/training/reactions.py @@ -12525,3 +12525,46 @@ """, ) +entry( + index = 851, + label = "C3H4LiO3 <=> C3H4LiO3-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.99833e+12,'s^-1'), n=0.39066, Ea=(59.4863,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.140536907525525,B=1.0466026029403899,E=-0.4141994326786929,L=4.770587031445122,A=0.9093778018261982,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryKinetics +Original entry: [Li]O[C]1OCCO1 <=> [Li]OC[=O]OC[CH2] +TS method summary for TS1 in [Li]O[C]1OCCO1 <=> [Li]OC(=O)C[CH2]: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 1 + +Optimized TS geometry: +Li 2.66599400 -1.25279300 -0.21024000 +O 1.87162600 0.40165300 0.02198600 +C 0.66099800 0.17325400 0.00564100 +O 0.17336600 -1.03959300 -0.15189100 +C -1.50340400 -0.88699900 -0.11131600 +C -1.62120800 0.59452300 0.08946800 +O -0.23758600 1.13890400 0.14639900 +H -1.77653100 -1.52152900 0.72327600 +H -1.79803100 -1.27921400 -1.07730400 +H -2.10607800 1.11033700 -0.73832600 +H -2.08512500 0.87165400 1.03518700 + +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 1477.9928602794778 J/mol +""", +) + diff --git a/input/kinetics/families/Li_Abstraction/groups.py b/input/kinetics/families/Li_Abstraction/groups.py new file mode 100644 index 0000000000..564b0a85ec --- /dev/null +++ b/input/kinetics/families/Li_Abstraction/groups.py @@ -0,0 +1,71 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Li_Abstraction/groups" +shortDesc = "" +longDesc = """ + +""" + +template(reactants=["Root"], products=["RJ_R_Y", "R2"], ownReverse=False) + +reverse = "Cation_Beta_Scission" +reversible = True + +reactantNum = 2 + +productNum = 2 + +autoGenerated = True + +recipe(actions=[ + ['LOSE_RADICAL', '*3', 1], + ['BREAK_BOND', '*1', 1, '*2'], + ['FORM_BOND', '*2', 1, '*3'], + ['GAIN_RADICAL', '*1', 1], +]) + +entry( + index = 0, + label = "Root", + group = +""" +1 *1 R u0 {2,S} +2 *2 [F,Cl] u0 {1,S} +3 *3 Li u1 p0 c0 +""", + kinetics = None, +) + +entry( + index = 1, + label = "Root_2ClF->F", + group = +""" +1 *1 C u0 r0 {2,S} +2 *2 F u0 r0 {1,S} +3 *3 Li u1 p0 c0 r0 +""", + kinetics = None, +) + +entry( + index = 2, + label = "Root_N-2ClF->F", + group = +""" +1 *1 C u0 r0 {2,S} +2 *2 Cl u0 r0 {1,S} +3 *3 Li u1 p0 c0 r0 +""", + kinetics = None, +) + +tree( +""" +L1: Root + L2: Root_2ClF->F + L2: Root_N-2ClF->F +""" +) + diff --git a/input/kinetics/families/Li_Abstraction/rules.py b/input/kinetics/families/Li_Abstraction/rules.py new file mode 100644 index 0000000000..ab58752652 --- /dev/null +++ b/input/kinetics/families/Li_Abstraction/rules.py @@ -0,0 +1,53 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Li_Abstraction/rules" +shortDesc = "" +longDesc = """ + +""" +entry( + index = 1, + label = "Root", + kinetics = ArrheniusBM(A=(3.83608e+11,'m^3/(mol*s)'), n=-0.510924, w0=(464500,'J/mol'), E0=(75534.9,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.07018974762276049, var=13.57503199120961, Tref=1000.0, N=2, data_mean=0.0, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root + Total Standard Deviation in ln(k): 7.562664269461141"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root +Total Standard Deviation in ln(k): 7.562664269461141""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root +Total Standard Deviation in ln(k): 7.562664269461141 +""", +) + +entry( + index = 2, + label = "Root_2ClF->F", + kinetics = ArrheniusBM(A=(67.2982,'m^3/(mol*s)'), n=2.43284, w0=(531000,'J/mol'), E0=(69102.7,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_2ClF->F',), comment="""BM rule fitted to 1 training reactions at node Root_2ClF->F + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_2ClF->F +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_2ClF->F +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 3, + label = "Root_N-2ClF->F", + kinetics = ArrheniusBM(A=(1092.65,'m^3/(mol*s)'), n=1.96179, w0=(398000,'J/mol'), E0=(28572.7,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-2ClF->F',), comment="""BM rule fitted to 1 training reactions at node Root_N-2ClF->F + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-2ClF->F +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-2ClF->F +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + diff --git a/input/kinetics/families/Li_Abstraction/training/dictionary.txt b/input/kinetics/families/Li_Abstraction/training/dictionary.txt new file mode 100644 index 0000000000..5c45efc662 --- /dev/null +++ b/input/kinetics/families/Li_Abstraction/training/dictionary.txt @@ -0,0 +1,33 @@ +FLi +1 *2 F u0 p3 c0 {2,S} +2 *3 Li u0 p0 c0 {1,S} + +CH3 +multiplicity 2 +1 *1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +CH3F +1 *2 F u0 p3 c0 {2,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +Li +multiplicity 2 +1 *3 Li u1 p0 c0 + +ClLi +1 *2 Cl u0 p3 c0 {2,S} +2 *3 Li u0 p0 c0 {1,S} + +CH3Cl +1 *2 Cl u0 p3 c0 {2,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + diff --git a/input/kinetics/families/Li_Abstraction/training/reactions.py b/input/kinetics/families/Li_Abstraction/training/reactions.py new file mode 100644 index 0000000000..bd2a3e3633 --- /dev/null +++ b/input/kinetics/families/Li_Abstraction/training/reactions.py @@ -0,0 +1,85 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Li_Abstraction/training" +shortDesc = "Reaction kinetics used to generate rate rules" +longDesc = """ +Put kinetic parameters for specific reactions in this file to use as a +training set for generating rate rules to populate this kinetics family. +""" +entry( + index = 0, + label = "FLi + CH3 <=> CH3F + Li", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.14134e+06,'cm^3/(mol*s)'), n=2.18948, Ea=(140.779,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.8681935378213759,B=2.373498032935028,E=0.32859248603303737,L=5.004153890392606,A=0.8849787213003473,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryKinetics +Original entry: [CH3] + [Li]F <=> [Li] + CF +TS method summary for TS2 in [CH3] + [Li]F <=> [Li] + CF: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 1 + +Optimized TS geometry: +Li 4.49673700 -1.13011800 1.39763100 +C 1.75580400 0.00037500 0.06602800 +F 3.42440700 -0.39159000 0.25679400 +H 1.58109900 0.66479500 0.90113000 +H 1.28598600 -0.97216800 0.11894400 +H 1.79999200 0.45924600 -0.91097200 + + +No rotors considered for this TS. +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 2138.0682833668507 J/mol +""", +) + +entry( + index = 1, + label = "ClLi + CH3 <=> CH3Cl + Li", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.57736e+07,'cm^3/(mol*s)'), n=1.91726, Ea=(119.96,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.40096476096442,B=0.7611537028291462,E=0.36695032193123533,L=5.182274882516309,A=0.578711830957878,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryKinetics +Original entry: [CH3] + [Li]Cl <=> [Li] + CCl +TS method summary for TS3 in [CH3] + [Li]Cl <=> [Li] + CCl: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 1 + +Optimized TS geometry: +Li 3.00547500 -0.87557900 -3.79036700 +C 1.88221400 0.13984100 -0.18786500 +Cl 3.00971200 0.32165900 -1.76333600 +H 2.24700300 0.89978200 0.49361100 +H 2.03861700 -0.86850900 0.17807800 +H 0.86741800 0.32211300 -0.52269700 + + +No rotors considered for this TS. +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 1761.0833142781657 J/mol +""", +) + diff --git a/input/kinetics/families/Li_Addition_MultipleBond/groups.py b/input/kinetics/families/Li_Addition_MultipleBond/groups.py new file mode 100644 index 0000000000..582bd5c008 --- /dev/null +++ b/input/kinetics/families/Li_Addition_MultipleBond/groups.py @@ -0,0 +1,137 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Li_Addition_MultipleBond/groups" +shortDesc = "" +longDesc = """ + +""" + +template(reactants=["Root"], products=["RJ_R_Y"], ownReverse=False) + +reverse = "Li_Beta_Scission" +reversible = True + +reactantNum = 2 + +productNum = 1 + +autoGenerated = True + +recipe(actions=[ + ['GAIN_RADICAL', '*2', 1], + ['FORM_BOND', '*1', 1, '*3'], + ['CHANGE_BOND', '*1', -1, '*2'], + ['LOSE_RADICAL', '*3', 1], +]) + +entry( + index = 0, + label = "Root", + group = +""" +1 *1 R!H u0 {2,[B,D,T]} +2 *2 R!H u0 {1,[B,D,T]} +3 *3 Li u1 p0 c0 +""", + kinetics = None, +) + +entry( + index = 1, + label = "Root_1R!H->C", + group = +""" +1 *1 C u0 r0 {2,D} +2 *2 C u0 {1,D} +3 *3 Li u1 p0 c0 r0 +""", + kinetics = None, +) + +entry( + index = 2, + label = "Root_N-1R!H->C", + group = +""" +1 *1 [S,F,I,O,Si,Br,Li,P,Cl,N] u0 {2,[B,D,T]} +2 *2 C u0 {1,[B,D,T]} +3 *3 Li u1 p0 c0 +""", + kinetics = None, +) + +entry( + index = 3, + label = "Root_N-1R!H->C_1BrClFILiNOPSSi->O", + group = +""" +1 *1 O u0 {2,D} +2 *2 C u0 {1,D} +3 *3 Li u1 p0 c0 +""", + kinetics = None, +) + +entry( + index = 4, + label = "Root_N-1R!H->C_1BrClFILiNOPSSi->O_2R!H-inRing", + group = +""" +1 *1 O u0 r0 {2,D} +2 *2 C u0 r1 {1,D} +3 *3 Li u1 p0 c0 r0 +""", + kinetics = None, +) + +entry( + index = 5, + label = "Root_N-1R!H->C_1BrClFILiNOPSSi->O_N-2R!H-inRing", + group = +""" +1 *1 O u0 r0 {2,D} +2 *2 C u0 r0 {1,D} +3 *3 Li u1 p0 c0 r0 +""", + kinetics = None, +) + +entry( + index = 6, + label = "Root_N-1R!H->C_N-1BrClFILiNOPSSi->O", + group = +""" +1 *1 N u0 {2,[B,D,T]} +2 *2 C u0 {1,[B,D,T]} +3 *3 Li u1 p0 c0 +""", + kinetics = None, +) + +tree( +""" +L1: Root + L2: Root_1R!H->C + L2: Root_N-1R!H->C + L3: Root_N-1R!H->C_1BrClFILiNOPSSi->O + L4: Root_N-1R!H->C_1BrClFILiNOPSSi->O_2R!H-inRing + L4: Root_N-1R!H->C_1BrClFILiNOPSSi->O_N-2R!H-inRing + L3: Root_N-1R!H->C_N-1BrClFILiNOPSSi->O +""" +) + +forbidden( + label = "O2d", + group = +""" +1 *1 O u0 {2,D} +2 *2 O u0 {1,D} +""", + shortDesc = """""", + longDesc = +""" + +""", +) + diff --git a/input/kinetics/families/Li_Addition_MultipleBond/rules.py b/input/kinetics/families/Li_Addition_MultipleBond/rules.py new file mode 100644 index 0000000000..949806fcc8 --- /dev/null +++ b/input/kinetics/families/Li_Addition_MultipleBond/rules.py @@ -0,0 +1,113 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Li_Addition_MultipleBond/rules" +shortDesc = "" +longDesc = """ + +""" +entry( + index = 1, + label = "Root", + kinetics = ArrheniusBM(A=(3.38862e+22,'m^3/(mol*s)'), n=-3.83488, w0=(331025,'J/mol'), E0=(69762.9,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.2739971381142295, var=18.397651058247572, Tref=1000.0, N=4, data_mean=0.0, correlation='Root',), solute=SoluteData(S=-2.526374294614294,B=0.8015972337092023,E=0.7939796321505602,L=-7.347532148984288,A=3.5839299275543293,comment=''), comment="""BM rule fitted to 4 training reactions at node Root + Total Standard Deviation in ln(k): 9.287241561557916"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root +Total Standard Deviation in ln(k): 9.287241561557916""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root +Total Standard Deviation in ln(k): 9.287241561557916 +""", +) + +entry( + index = 2, + label = "Root_1R!H->C", + kinetics = Arrhenius(A=(105.399,'m^3/(mol*s)'), n=1.74038, Ea=(37.7145,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 3, + label = "Root_N-1R!H->C", + kinetics = ArrheniusBM(A=(2.88896e+17,'m^3/(mol*s)'), n=-2.28234, w0=(362933,'J/mol'), E0=(48674.7,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.3169889639215061, var=6.766509193272011, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R!H->C',), solute=SoluteData(S=-2.526374294614294,B=0.8015972337092023,E=0.7939796321505602,L=-7.347532148984288,A=3.5839299275543293,comment=''), comment="""BM rule fitted to 3 training reactions at node Root_N-1R!H->C + Total Standard Deviation in ln(k): 6.011274743737681"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R!H->C +Total Standard Deviation in ln(k): 6.011274743737681""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_N-1R!H->C +Total Standard Deviation in ln(k): 6.011274743737681 +""", +) + +entry( + index = 4, + label = "Root_N-1R!H->C_1BrClFILiNOPSSi->O", + kinetics = ArrheniusBM(A=(7.22249e+18,'m^3/(mol*s)'), n=-2.68647, w0=(391300,'J/mol'), E0=(48434.3,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-2.180092557367769, var=46.07331062123734, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R!H->C_1BrClFILiNOPSSi->O',), solute=SoluteData(S=-2.8589187219655385,B=2.5382122694909937,E=-5.179331723749835,L=-7.842845726943329,A=3.3935425114208373,comment=''), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H->C_1BrClFILiNOPSSi->O + Total Standard Deviation in ln(k): 19.085224653395613"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R!H->C_1BrClFILiNOPSSi->O +Total Standard Deviation in ln(k): 19.085224653395613""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-1R!H->C_1BrClFILiNOPSSi->O +Total Standard Deviation in ln(k): 19.085224653395613 +""", +) + +entry( + index = 5, + label = "Root_N-1R!H->C_N-1BrClFILiNOPSSi->O", + kinetics = Arrhenius(A=(12900,'m^3/(mol*s)'), n=1.54986, Ea=(-0.322199,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_N-1BrClFILiNOPSSi->O',), solute=SoluteData(S=-1.8612854399118046,B=-2.67163283785438,E=12.74060234395135,L=-6.356904993066203,A=3.9647047598213128,comment=''), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFILiNOPSSi->O + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFILiNOPSSi->O +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFILiNOPSSi->O +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 6, + label = "Root_N-1R!H->C_1BrClFILiNOPSSi->O_2R!H-inRing", + kinetics = Arrhenius(A=(286.34,'m^3/(mol*s)'), n=1.60471, Ea=(-29.5903,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_1BrClFILiNOPSSi->O_2R!H-inRing',), solute=SoluteData(S=-4.381373385806166,B=2.8115182826673752,E=-5.285110205702292,L=-10.646126189503287,A=3.0115609547759967,comment=''), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFILiNOPSSi->O_2R!H-inRing + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFILiNOPSSi->O_2R!H-inRing +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFILiNOPSSi->O_2R!H-inRing +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 7, + label = "Root_N-1R!H->C_1BrClFILiNOPSSi->O_N-2R!H-inRing", + kinetics = Arrhenius(A=(792975,'m^3/(mol*s)'), n=1.43477, Ea=(-1.88935,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_1BrClFILiNOPSSi->O_N-2R!H-inRing',), solute=SoluteData(S=-1.3364640581249116,B=2.2649062563146116,E=-5.073553241797377,L=-5.039565264383372,A=3.7755240680656774,comment=''), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFILiNOPSSi->O_N-2R!H-inRing + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFILiNOPSSi->O_N-2R!H-inRing +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFILiNOPSSi->O_N-2R!H-inRing +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + diff --git a/input/kinetics/families/Li_Addition_MultipleBond/training/dictionary.txt b/input/kinetics/families/Li_Addition_MultipleBond/training/dictionary.txt new file mode 100644 index 0000000000..a32cf4fe8c --- /dev/null +++ b/input/kinetics/families/Li_Addition_MultipleBond/training/dictionary.txt @@ -0,0 +1,78 @@ +CH3LiN +multiplicity 2 +1 *1 N u0 p1 c0 {2,S} {3,S} {6,S} +2 *2 C u1 p0 c0 {1,S} {4,S} {5,S} +3 *3 Li u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} + +CH3N +1 *1 N u0 p1 c0 {2,D} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} + +Li +multiplicity 2 +1 *3 Li u1 p0 c0 + +CH2LiO +multiplicity 2 +1 *1 O u0 p2 c0 {2,S} {3,S} +2 *2 C u1 p0 c0 {1,S} {4,S} {5,S} +3 *3 Li u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +CH2O +1 *1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + +C3H4LiO3 +multiplicity 2 +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {5,S} {6,S} +3 *1 O u0 p2 c0 {6,S} {7,S} +4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +5 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +6 *2 C u1 p0 c0 {1,S} {2,S} {3,S} +7 *3 Li u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} + +C3H4O3 +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {5,S} {6,S} +3 *1 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +5 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} +6 *2 C u0 p0 c0 {1,S} {2,S} {3,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} + +C2H4 +1 *1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +C2H4Li +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *2 C u1 p0 c0 {1,S} {6,S} {7,S} +3 *3 Li u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} + diff --git a/input/kinetics/families/Li_Addition_MultipleBond/training/reactions.py b/input/kinetics/families/Li_Addition_MultipleBond/training/reactions.py new file mode 100644 index 0000000000..6254c5e616 --- /dev/null +++ b/input/kinetics/families/Li_Addition_MultipleBond/training/reactions.py @@ -0,0 +1,159 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Li_Addition_MultipleBond/training" +shortDesc = "Reaction kinetics used to generate rate rules" +longDesc = """ +Put kinetic parameters for specific reactions in this file to use as a +training set for generating rate rules to populate this kinetics family. +""" +entry( + index = 1, + label = "CH3LiN <=> CH3N + Li", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.3493e+15,'s^-1'), n=-0.259789, Ea=(57.8699,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=-2.65419313965326,B=1.2542197583042969,E=-0.21990942778263972,L=-9.14111680402368,A=3.645314481406821,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryKinetics +Original entry: [Li]N[CH2] <=> [Li] + N=C +TS method summary for TS5 in [Li]N[CH2] <=> [Li] + N=C: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +Li 6.05139304 -0.13209844 0.04731853 +N -0.59090151 0.44974234 -0.13918199 +C -1.50102245 -0.40751439 0.06649375 +H -0.84130096 1.35681132 0.26234830 +H -2.43737623 -0.21216607 0.60231309 +H -1.36253440 -1.42264825 -0.30947313 + + +No rotors considered for this TS. +ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvpused COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 9225.750515830967 J/mol +""", +) + +entry( + index = 2, + label = "CH2LiO <=> CH2O + Li", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.12946e+16,'s^-1'), n=-0.125312, Ea=(91.4067,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=-0.4735938637413528,B=2.67486764340657,E=-5.09678040094995,L=-4.876934525239067,A=3.9944267641274602,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryKinetics +Original entry: [Li]O[CH2] <=> [Li] + C=O +TS method summary for TS2 in [Li]O[CH2] <=> [Li] + C=O: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +Li 5.94953985 -0.41297703 -0.17000001 +O -1.44709358 -0.51595384 -0.58748736 +C -0.51807902 -0.11636709 0.05072105 +H -0.34294039 0.96399341 0.21662004 +H 0.21655881 -0.80519630 0.51008017 + + +No rotors considered for this TS. +ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvpused COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 9134.820807836515 J/mol +""", +) + +entry( + index = 3, + label = "C3H4LiO3 <=> C3H4O3 + Li", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.54076e+14,'s^-1'), n=-0.182294, Ea=(23.9219,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=-2.018725993417632,B=4.93569039446143,E=-4.315782362402726,L=-1.68464261284562,A=3.5698295734222367,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryKinetics +Original entry: [Li]O[C]1OCCO1 <=> [Li] + O=C1OCCO1 +TS method summary for TS2 in [Li]O[C]1OCCO1 <=> [Li] + O=C1OCCO1: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +Li 2.19853800 -1.72038300 -0.07266600 +O 1.76667000 0.85234100 0.00624500 +C 0.64157500 0.45596800 0.00446400 +O 0.35500500 -0.88546600 -0.06754100 +C -1.07057700 -1.09977700 0.11070100 +C -1.63216600 0.30832100 -0.11252500 +O -0.48175500 1.17430200 0.07309300 +H -1.23031400 -1.47803000 1.12084400 +H -1.39532400 -1.83156700 -0.62695100 +H -2.00519600 0.46029600 -1.12605700 +H -2.38753000 0.59754200 0.61515000 + + +No rotors considered for this TS. +ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvpused COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 10990.041834280188 J/mol +""", +) + +entry( + index = 4, + label = "C2H4 + Li <=> C2H4Li", + degeneracy = 2.0, + kinetics = Arrhenius(A=(2.10799e+08,'cm^3/(mol*s)'), n=1.74038, Ea=(37.7145,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryKinetics +Original entry: C=C + [Li] <=> [Li]C[CH2] +TS method summary for TS12 in C=C + [Li] <=> [Li]C[CH2]: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 1 + +Optimized TS geometry: +Li 1.32478100 0.48677200 -2.28010300 +C 0.66699000 0.47764200 0.12534900 +C 1.96387400 0.14162800 -0.10323100 +H -0.11605000 -0.27260900 0.16841800 +H 0.36914100 1.50519600 0.30784300 +H 2.27746800 -0.89206400 -0.20216200 +H 2.76028000 0.87702100 -0.06342100 + + +No rotors considered for this TS. +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p) +""", +) + diff --git a/input/kinetics/families/Li_NO_Ring_Opening/groups.py b/input/kinetics/families/Li_NO_Ring_Opening/groups.py new file mode 100644 index 0000000000..c264762415 --- /dev/null +++ b/input/kinetics/families/Li_NO_Ring_Opening/groups.py @@ -0,0 +1,125 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Li_NO_Ring_Opening/groups" +shortDesc = "" +longDesc = """ +If a birad, the reacting site *3 must be a triplet instead of singlet for this reaction family. +""" + +template(reactants=["Root"], products=["YJ"], ownReverse=False) + +reverse = "Li_NO_Ring_Opening_reverse" +reversible = True + +reverseMap = {'*2': '*3', '*3': '*2'} + +reactantNum = 2 + +productNum = 1 + +autoGenerated = True + +recipe(actions=[ + ['LOSE_RADICAL', '*3', 1], + ['BREAK_BOND', '*1', 1, '*2'], + ['FORM_BOND', '*1', 1, '*3'], + ['GAIN_RADICAL', '*2', 1], +]) + +entry( + index = 0, + label = "Root", + group = +""" +1 *1 [O,N] u0 {2,S} {3,S} +2 *2 R u[0,1] {1,S} +3 R u0 {1,S} +4 *3 Li u1 p0 c0 +""", + kinetics = None, +) + +entry( + index = 1, + label = "Root_1NO->O", + group = +""" +1 *1 O u0 {2,S} {3,S} +2 *2 C u[0,1] {1,S} +3 C u0 {1,S} +4 *3 Li u1 p0 c0 +""", + kinetics = None, +) + +entry( + index = 2, + label = "Root_1NO->O_Ext-2R-R", + group = +""" +1 *1 O u0 {2,S} {3,S} +2 *2 C u[0,1] {1,S} {5,[S,D,T,B,Q]} +3 C u0 {1,S} +4 *3 Li u1 p0 c0 +5 C ux {2,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 3, + label = "Root_1NO->O_Ext-2R-R_Ext-5R!H-R_Ext-6R!H-R", + group = +""" +1 *1 O u0 r1 {2,S} {3,S} +2 *2 C u[0,1] r1 {1,S} {5,[S,D,T,B,Q]} +3 C u0 r1 {1,S} +4 *3 Li u1 p0 c0 +5 C ux r1 {2,[S,D,T,B,Q]} {6,S} +6 R!H u0 r1 {5,S} {7,[S,D,T,B,Q]} +7 R!H ux {6,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 4, + label = "Root_1NO->O_Ext-2R-R_Ext-5R!H-R_Ext-3R-R", + group = +""" +1 *1 O u0 r1 {2,S} {3,S} +2 *2 C u0 r1 {1,S} {5,S} +3 C u0 r1 {1,S} {7,[S,D,T,B,Q]} +4 *3 Li u1 p0 c0 r0 +5 C u0 r1 {2,S} {6,S} +6 R!H u0 r1 {5,S} +7 R!H ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 5, + label = "Root_N-1NO->O", + group = +""" +1 *1 N u0 r1 {2,S} {3,S} +2 *2 R u[0,1] {1,S} +3 R u0 {1,S} +4 *3 Li u1 p0 c0 r0 +""", + kinetics = None, +) + +tree( +""" +L1: Root + L2: Root_1NO->O + L3: Root_1NO->O_Ext-2R-R + L4: Root_1NO->O_Ext-2R-R_Ext-5R!H-R_Ext-6R!H-R + L4: Root_1NO->O_Ext-2R-R_Ext-5R!H-R_Ext-3R-R + L2: Root_N-1NO->O +""" +) + diff --git a/input/kinetics/families/Li_NO_Ring_Opening/rules.py b/input/kinetics/families/Li_NO_Ring_Opening/rules.py new file mode 100644 index 0000000000..8ef126a801 --- /dev/null +++ b/input/kinetics/families/Li_NO_Ring_Opening/rules.py @@ -0,0 +1,98 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Li_NO_Ring_Opening/rules" +shortDesc = "" +longDesc = """ + +""" +entry( + index = 1, + label = "Root", + kinetics = ArrheniusBM(A=(1227.49,'m^3/(mol*s)'), n=1.78231, w0=(340580,'J/mol'), E0=(61995.8,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.03079975817713572, var=13.049803001179814, Tref=1000.0, N=5, data_mean=0.0, correlation='Root',), solute=SoluteData(S=0.33752849960684006,B=-0.08726885649250123,E=0.37833778894270276,L=1.1498227049138072,A=0.073872744373486,comment=''), comment="""BM rule fitted to 5 training reactions at node Root + Total Standard Deviation in ln(k): 7.319393776850598"""), + rank = 11, + shortDesc = """BM rule fitted to 5 training reactions at node Root +Total Standard Deviation in ln(k): 7.319393776850598""", + longDesc = +""" +BM rule fitted to 5 training reactions at node Root +Total Standard Deviation in ln(k): 7.319393776850598 +""", +) + +entry( + index = 2, + label = "Root_1NO->O", + kinetics = ArrheniusBM(A=(721.913,'m^3/(mol*s)'), n=1.85814, w0=(349800,'J/mol'), E0=(61620.4,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.4375477450633406, var=24.504133425532565, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_1NO->O',), solute=SoluteData(S=0.4590453878469358,B=-0.1677500099666882,E=0.6946943283413284,L=0.8027664740150602,A=0.3404928856360022,comment=''), comment="""BM rule fitted to 4 training reactions at node Root_1NO->O + Total Standard Deviation in ln(k): 11.023135587423338"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_1NO->O +Total Standard Deviation in ln(k): 11.023135587423338""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_1NO->O +Total Standard Deviation in ln(k): 11.023135587423338 +""", +) + +entry( + index = 3, + label = "Root_N-1NO->O", + kinetics = Arrhenius(A=(0.600821,'m^3/(mol*s)'), n=2.69163, Ea=(75.1245,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1NO->O',), solute=SoluteData(S=-0.148539053353543,B=0.2346557574042466,E=-0.8870883686517999,L=2.5380476285087967,A=-0.9926078206765788,comment=''), comment="""BM rule fitted to 1 training reactions at node Root_N-1NO->O + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1NO->O +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1NO->O +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 4, + label = "Root_1NO->O_Ext-2R-R", + kinetics = ArrheniusBM(A=(0.0811241,'m^3/(mol*s)'), n=3.0165, w0=(349800,'J/mol'), E0=(55933.5,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.5578666757241915, var=40.08131913969709, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_1NO->O_Ext-2R-R',), solute=SoluteData(S=0.5933552756886175,B=-0.23163482172950375,E=0.6191898079346778,L=1.126493496999618,A=0.10351697123780944,comment=''), comment="""BM rule fitted to 3 training reactions at node Root_1NO->O_Ext-2R-R + Total Standard Deviation in ln(k): 14.09361454656864"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_1NO->O_Ext-2R-R +Total Standard Deviation in ln(k): 14.09361454656864""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_1NO->O_Ext-2R-R +Total Standard Deviation in ln(k): 14.09361454656864 +""", +) + +entry( + index = 5, + label = "Root_1NO->O_Ext-2R-R_Ext-5R!H-R_Ext-6R!H-R", + kinetics = Arrhenius(A=(1235,'m^3/(mol*s)'), n=1.47788, Ea=(57.5452,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1NO->O_Ext-2R-R_Ext-5R!H-R_Ext-6R!H-R',), solute=SoluteData(S=0.6720034234692184,B=-0.5272433935924955,E=-0.04058233196442157,L=0.016250546098216745,A=-0.03472246433194898,comment=''), comment="""BM rule fitted to 1 training reactions at node Root_1NO->O_Ext-2R-R_Ext-5R!H-R_Ext-6R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1NO->O_Ext-2R-R_Ext-5R!H-R_Ext-6R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1NO->O_Ext-2R-R_Ext-5R!H-R_Ext-6R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 6, + label = "Root_1NO->O_Ext-2R-R_Ext-5R!H-R_Ext-3R-R", + kinetics = Arrhenius(A=(32.0115,'m^3/(mol*s)'), n=2.08453, Ea=(2.45304,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1NO->O_Ext-2R-R_Ext-5R!H-R_Ext-3R-R',), solute=SoluteData(S=0.48393279894068975,B=0.3604817411402965,E=2.468332514419877,L=4.280078451074511,A=0.2780568400693335,comment=''), comment="""BM rule fitted to 1 training reactions at node Root_1NO->O_Ext-2R-R_Ext-5R!H-R_Ext-3R-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1NO->O_Ext-2R-R_Ext-5R!H-R_Ext-3R-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1NO->O_Ext-2R-R_Ext-5R!H-R_Ext-3R-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + diff --git a/input/kinetics/families/Li_NO_Ring_Opening/training/dictionary.txt b/input/kinetics/families/Li_NO_Ring_Opening/training/dictionary.txt new file mode 100644 index 0000000000..e3153cc0c7 --- /dev/null +++ b/input/kinetics/families/Li_NO_Ring_Opening/training/dictionary.txt @@ -0,0 +1,160 @@ +C2H4LiO +multiplicity 2 +1 *1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 *2 C u1 p0 c0 {2,S} {7,S} {8,S} +4 *3 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +C2H4O +1 *1 O u0 p2 c0 {2,S} {3,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +Li +multiplicity 2 +1 *3 Li u1 p0 c0 + +C4H9LiN +multiplicity 2 +1 *1 N u0 p1 c0 {4,S} {6,S} {15,S} +2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S} +5 *2 C u1 p0 c0 {3,S} {13,S} {14,S} +6 *3 Li u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {1,S} + +C4H9N +1 *1 N u0 p1 c0 {4,S} {5,S} {14,S} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +4 *2 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +5 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} + +C6H12LiO +multiplicity 2 +1 *1 O u0 p2 c0 {6,S} {8,S} +2 C u0 p0 c0 {3,S} {4,S} {11,S} {12,S} +3 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {6,S} {13,S} {14,S} +5 C u0 p0 c0 {3,S} {7,S} {15,S} {16,S} +6 C u0 p0 c0 {1,S} {4,S} {17,S} {18,S} +7 *2 C u1 p0 c0 {5,S} {19,S} {20,S} +8 *3 Li u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} + +C6H12O +1 *1 O u0 p2 c0 {6,S} {7,S} +2 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} +3 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {6,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {7,S} {14,S} {15,S} +6 *2 C u0 p0 c0 {1,S} {4,S} {16,S} {17,S} +7 C u0 p0 c0 {1,S} {5,S} {18,S} {19,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} + +C4H8LiO +multiplicity 2 +1 *1 O u0 p2 c0 {4,S} {6,S} +2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S} +5 *2 C u1 p0 c0 {3,S} {13,S} {14,S} +6 *3 Li u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +C4H8O +1 *1 O u0 p2 c0 {4,S} {5,S} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +4 *2 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +5 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} + +C3H4O3 +1 *1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {5,S} {6,S} +3 O u0 p2 c0 {6,D} +4 *2 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +5 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} +6 C u0 p0 c0 {1,S} {2,S} {3,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} + +C3H4LiO3 +multiplicity 2 +1 O u0 p2 c0 {4,S} {6,S} +2 *1 O u0 p2 c0 {6,S} {7,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +5 *2 C u1 p0 c0 {4,S} {10,S} {11,S} +6 C u0 p0 c0 {1,S} {2,S} {3,D} +7 *3 Li u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} + diff --git a/input/kinetics/families/Li_NO_Ring_Opening/training/reactions.py b/input/kinetics/families/Li_NO_Ring_Opening/training/reactions.py new file mode 100644 index 0000000000..1da4034421 --- /dev/null +++ b/input/kinetics/families/Li_NO_Ring_Opening/training/reactions.py @@ -0,0 +1,248 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Li_NO_Ring_Opening/training" +shortDesc = "Reaction kinetics used to generate rate rules" +longDesc = """ +Put kinetic parameters for specific reactions in this file to use as a +training set for generating rate rules to populate this kinetics family. +""" +entry( + index = 1, + label = "C2H4LiO <=> C2H4O + Li", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.79548e+09,'s^-1'), n=0.676137, Ea=(127.392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=0.9429002183123382,B=0.4142522035781646,E=0.9271382422782674,L=0.5080999191526422,A=1.2701035125702795,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryKinetics +Original entry: [Li]OC[CH2] <=> [Li] + O1CC1 +TS method summary for TS1 in [Li]OC[CH2] <=> [Li] + O1CC1: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 1 + +Optimized TS geometry: +Li 1.73301400 -1.23426700 -0.49793500 +O 0.60551200 0.06249200 -0.10018600 +C -0.50388800 0.89554800 0.19652100 +C -1.00886000 -0.45148800 -0.03734900 +H -0.69990300 1.66086200 -0.55370500 +H -0.51073300 1.28290300 1.21479300 +H -1.15946900 -1.12920200 0.79035100 +H -1.35302600 -0.74247900 -1.01915400 + + +No rotors considered for this TS. +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 2253.8360605095613 J/mol +""", +) + +entry( + index = 2, + label = "C4H9LiN <=> C4H9N + Li", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.41052e+13,'s^-1'), n=-0.0966111, Ea=(37.9728,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=0.7063184659079954,B=0.6546888841685338,E=1.4167685288377097,L=7.086460323740072,A=0.6763993010322846,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryKinetics +Original entry: [Li]NCCC[CH2] <=> [Li] + N1CCCC1 +TS method summary for TS8 in [Li]NCCC[CH2] <=> [Li] + N1CCCC1: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +Li -0.79696000 -2.05316500 -1.00229800 +N -1.02753700 -0.82446500 0.31048300 +C -1.17602900 0.62975500 0.34728300 +C -0.04031000 1.23440900 -0.48523000 +C 1.26536000 0.60012900 0.03045100 +C 1.10536400 -0.89281200 0.16065300 +H -1.14744700 -1.20628300 1.24655300 +H -2.14778300 0.93882900 -0.05818200 +H -1.11834800 1.02433100 1.37055800 +H -0.18192200 0.97424700 -1.54208700 +H -0.02609500 2.32742400 -0.41948200 +H 2.09531900 0.85423100 -0.64191300 +H 1.50425000 1.03272800 1.00804200 +H 1.36740100 -1.36403600 1.10079100 +H 1.41475700 -1.48698600 -0.70029100 + +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. +* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. +* Invalidated! pivots: [5, 6], dihedral: [4, 5, 6, 14], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 5600.017004537509 J/mol +""", +) + +entry( + index = 3, + label = "C6H12LiO <=> C6H12O + Li", + degeneracy = 1.0, + kinetics = Arrhenius(A=(685907,'s^-1'), n=0.809304, Ea=(91.8794,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.8745309700808286,B=0.6489379258617733,E=0.27349172242979114,L=6.280608540134562,A=0.35178208431790287,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryKinetics +Original entry: [Li]OCCCCC[CH2] <=> [Li] + O1CCCCCC1 +TS method summary for TS4 in [Li]OCCCCC[CH2] <=> [Li] + O1CCCCCC1: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +Li -0.21778400 -2.51460800 1.52748300 +O 0.30780200 -0.93202600 1.17295000 +C 1.22507300 0.05015800 0.75305900 +C 1.16007100 0.34370200 -0.74604900 +C -0.18415100 0.88158700 -1.26317700 +C -1.37708100 -0.08782900 -1.14193800 +C -2.18529400 -0.00383000 0.17331100 +C -1.43642000 -0.15241200 1.46687200 +H 2.23706500 -0.28675900 1.01225300 +H 1.05582400 0.98241000 1.31722700 +H 1.94770800 1.07203000 -0.98005100 +H 1.41088600 -0.57386900 -1.29204500 +H -0.05269600 1.13539800 -2.32063300 +H -0.42385200 1.82754000 -0.75961200 +H -1.02546000 -1.11603800 -1.28152500 +H -2.08272100 0.11086500 -1.95663300 +H -2.68514000 0.97783700 0.18386800 +H -2.97901800 -0.75853500 0.12355800 +H -1.85839500 -0.83027000 2.20556000 +H -1.01299600 0.74101900 1.91000900 + +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. +* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol +* Invalidated! pivots: [5, 6], dihedral: [4, 5, 6, 7], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. +* Invalidated! pivots: [6, 7], dihedral: [5, 6, 7, 8], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/mol +* Invalidated! pivots: [7, 8], dihedral: [6, 7, 8, 19], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 648.5792529213884 J/mol +""", +) + +entry( + index = 4, + label = "C4H8LiO <=> C4H8O + Li", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.68382e+12,'s^-1'), n=-0.0538311, Ea=(99.5874,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.975919765798433,B=0.5933221434562257,E=0.10249027371088437,L=4.734916369654065,A=0.4382337255257122,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryKinetics +Original entry: [Li]OCCC[CH2] <=> [Li] + O1CCCC1 +TS method summary for TS5 in [Li]OCCC[CH2] <=> [Li] + O1CCCC1: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +Li 0.18875700 4.40146700 -0.15965700 +O 1.25526000 4.50560200 1.18500100 +C 1.81848000 4.05586800 2.39368600 +C 3.04718900 4.92469900 2.67844800 +C 2.59628200 6.35626200 2.34735900 +C 1.87760200 6.33368500 1.02998700 +H 2.48003000 6.25991400 0.13113900 +H 1.09474400 4.15021500 3.21790700 +H 2.09303800 2.99768000 2.31072700 +H 3.86832600 4.63175200 2.01575200 +H 3.39490700 4.82429600 3.71124200 +H 1.92993300 6.72532100 3.13318700 +H 3.45844200 7.03440200 2.30740100 +H 0.97428300 6.92366500 0.92199700 + +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. +* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. +* Invalidated! pivots: [5, 6], dihedral: [4, 5, 6, 7], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 1463.7250120069011 J/mol +""", +) + +entry( + index = 5, + label = "C3H4O3 + Li <=> C3H4LiO3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(6.40229e+07,'cm^3/(mol*s)'), n=2.08453, Ea=(2.45304,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.0971475333838443,B=1.0651724160645786,E=2.8149716305609487,L=7.643459730707861,A=0.5170156663408971,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryKinetics +Original entry: O=C1OCCO1 + [Li] <=> [Li]OC(=O)OC[CH2] +TS method summary for TS1 in O=C1OCCO1 + [Li] <=> [Li]OC(=O)OC[CH2]: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 1 + +Optimized TS geometry: +O -1.86849600 -0.34389700 0.15565300 +C -0.66560700 -0.08480900 0.09252000 +O -0.21610600 1.13496900 -0.11650000 +C 1.46459400 1.02715100 -0.12713400 +C 1.62862000 -0.44407800 0.11303000 +O 0.26269000 -1.02218000 0.23159700 +H 1.74745400 1.69347200 0.67895300 +H 1.71712500 1.39749600 -1.11346200 +H 2.10022500 -0.97192200 -0.71484300 +H 2.13009200 -0.68039600 1.05062500 +Li -2.71413000 1.28166300 -0.09846000 + +1D rotors: +* Invalidated! pivots: [1, 2], dihedral: [11, 1, 2, 3], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 2574.2194772490175 J/mol +""", +) + diff --git a/input/kinetics/families/Li_NO_Substitution/groups.py b/input/kinetics/families/Li_NO_Substitution/groups.py new file mode 100644 index 0000000000..fae4b443f8 --- /dev/null +++ b/input/kinetics/families/Li_NO_Substitution/groups.py @@ -0,0 +1,447 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Li_NO_Substitution/groups" +shortDesc = "" +longDesc = """ +If a birad, the reacting site *3 must be a triplet instead of singlet for this reaction family. +""" + +template(reactants=["Root"], products=["O-RR_or_RRrad", "YJ"], ownReverse=False) + +reverse = "Li_NO_Substitution_reverse" +reversible = True + +reactantNum = 2 + +productNum = 2 + +autoGenerated = True + +recipe(actions=[ + ['LOSE_RADICAL', '*3', 1], + ['BREAK_BOND', '*1', 1, '*2'], + ['FORM_BOND', '*1', 1, '*3'], + ['GAIN_RADICAL', '*2', 1], +]) + +entry( + index = 0, + label = "Root", + group = +""" +1 *1 [O,N] u0 {2,S} {3,S} +2 *2 R u[0,1] {1,S} +3 R u0 {1,S} +4 *3 Li u1 p0 c0 +""", + kinetics = None, +) + +entry( + index = 1, + label = "Root_1NO->O", + group = +""" +1 *1 O u0 {2,S} {3,S} +2 *2 R u[0,1] {1,S} +3 R u0 {1,S} +4 *3 Li u1 p0 c0 +""", + kinetics = None, +) + +entry( + index = 2, + label = "Root_1NO->O_Ext-3R-R", + group = +""" +1 *1 O u0 {2,S} {3,S} +2 *2 R u[0,1] {1,S} +3 C u0 {1,S} {5,[S,D,T,B,Q]} +4 *3 Li u1 p0 c0 +5 C ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 3, + label = "Root_1NO->O_Ext-3R-R_2R->C", + group = +""" +1 *1 O u0 {2,S} {3,S} +2 *2 C u[0,1] {1,S} +3 C u0 {1,S} {5,[S,D,T,B,Q]} +4 *3 Li u1 p0 c0 +5 C ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 4, + label = "Root_1NO->O_Ext-3R-R_2R->C_Ext-5R!H-R", + group = +""" +1 *1 O u0 {2,S} {3,S} +2 *2 C u[0,1] {1,S} +3 C u0 {1,S} {5,[S,D,T,B,Q]} +4 *3 Li u1 p0 c0 +5 C ux {3,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +6 R!H ux {5,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 5, + label = "Root_1NO->O_Ext-3R-R_N-2R->C", + group = +""" +1 *1 O u0 r0 {2,S} {3,S} +2 *2 H u0 r0 {1,S} +3 C u0 r0 {1,S} {5,S} +4 *3 Li u1 p0 c0 r0 +5 C u0 r0 {3,S} +""", + kinetics = None, +) + +entry( + index = 6, + label = "Root_1NO->O_3R->C", + group = +""" +1 *1 O u0 {2,S} {3,S} +2 *2 R u[0,1] {1,S} +3 C u0 {1,S} +4 *3 Li u1 p0 c0 +""", + kinetics = None, +) + +entry( + index = 7, + label = "Root_1NO->O_3R->C_Ext-2R-R", + group = +""" +1 *1 O u0 r0 {2,S} {3,S} +2 *2 R u0 r0 {1,S} {5,[S,D,T,B,Q]} +3 C u0 r0 {1,S} +4 *3 Li u1 p0 c0 r0 +5 R!H ux {2,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 8, + label = "Root_1NO->O_3R->C_2R->C", + group = +""" +1 *1 O u0 {2,S} {3,S} +2 *2 C u[0,1] {1,S} +3 C u0 {1,S} +4 *3 Li u1 p0 c0 +""", + kinetics = None, +) + +entry( + index = 9, + label = "Root_1NO->O_3R->C_N-2R->C", + group = +""" +1 *1 O u0 {2,S} {3,S} +2 *2 H u[0,1] {1,S} +3 C u0 {1,S} +4 *3 Li u1 p0 c0 +""", + kinetics = None, +) + +entry( + index = 10, + label = "Root_1NO->O_N-3R->C", + group = +""" +1 *1 O u0 {2,S} {3,S} +2 *2 R u[0,1] {1,S} +3 H u0 {1,S} +4 *3 Li u1 p0 c0 +""", + kinetics = None, +) + +entry( + index = 11, + label = "Root_1NO->O_N-3R->C_2R->C", + group = +""" +1 *1 O u0 {2,S} {3,S} +2 *2 C u[0,1] {1,S} +3 H u0 {1,S} +4 *3 Li u1 p0 c0 +""", + kinetics = None, +) + +entry( + index = 12, + label = "Root_1NO->O_N-3R->C_2R->C_Ext-2C-R", + group = +""" +1 *1 O u0 {2,S} {3,S} +2 *2 C u[0,1] {1,S} {5,[S,D,T,B,Q]} +3 H u0 {1,S} +4 *3 Li u1 p0 c0 +5 R!H ux {2,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 13, + label = "Root_1NO->O_N-3R->C_N-2R->C", + group = +""" +1 *1 O u0 r0 {2,S} {3,S} +2 *2 H u[0,1] {1,S} +3 H u0 {1,S} +4 *3 Li u1 p0 c0 r0 +""", + kinetics = None, +) + +entry( + index = 14, + label = "Root_N-1NO->O", + group = +""" +1 *1 N u0 {2,S} {3,S} +2 *2 R u[0,1] {1,S} +3 R u0 {1,S} +4 *3 Li u1 p0 c0 +""", + kinetics = None, +) + +entry( + index = 15, + label = "Root_N-1NO->O_Ext-2R-R", + group = +""" +1 *1 N u0 {2,S} {3,S} +2 *2 C u0 {1,S} {5,S} +3 H u0 {1,S} +4 *3 Li u1 p0 c0 +5 C u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 16, + label = "Root_N-1NO->O_Ext-2R-R_Ext-1N-R", + group = +""" +1 *1 N u0 r0 {2,S} {3,S} {6,[S,D,T,B,Q]} +2 *2 C u0 r0 {1,S} {5,S} +3 H u0 r0 {1,S} +4 *3 Li u1 p0 c0 r0 +5 C u0 r0 {2,S} +6 R!H ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 17, + label = "Root_N-1NO->O_Ext-1N-R", + group = +""" +1 *1 N u0 {2,S} {3,S} {5,[S,D,T,B,Q]} +2 *2 R u[0,1] {1,S} +3 R u0 {1,S} +4 *3 Li u1 p0 c0 +5 C ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 18, + label = "Root_N-1NO->O_Ext-1N-R_Ext-3R-R", + group = +""" +1 *1 N u0 r0 {2,S} {3,S} {5,S} +2 *2 R u0 r0 {1,S} +3 R u0 r0 {1,S} {6,[S,D,T,B,Q]} +4 *3 Li u1 p0 c0 r0 +5 C u0 r0 {1,S} +6 R!H ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 19, + label = "Root_N-1NO->O_Ext-1N-R_Ext-5R!H-R", + group = +""" +1 *1 N u0 {2,S} {3,S} {5,S} +2 *2 R u0 {1,S} +3 H u0 {1,S} +4 *3 Li u1 p0 c0 +5 C u0 {1,S} {6,S} +6 C u0 {5,S} +""", + kinetics = None, +) + +entry( + index = 20, + label = "Root_N-1NO->O_Ext-1N-R_Ext-5R!H-R_2R->C", + group = +""" +1 *1 N u0 r0 {2,S} {3,S} {5,S} +2 *2 C u0 r0 {1,S} +3 H u0 r0 {1,S} +4 *3 Li u1 p0 c0 r0 +5 C u0 r0 {1,S} {6,S} +6 C u0 r0 {5,S} +""", + kinetics = None, +) + +entry( + index = 21, + label = "Root_N-1NO->O_Ext-1N-R_Ext-5R!H-R_N-2R->C", + group = +""" +1 *1 N u0 r0 {2,S} {3,S} {5,S} +2 *2 H u0 r0 {1,S} +3 H u0 r0 {1,S} +4 *3 Li u1 p0 c0 r0 +5 C u0 r0 {1,S} {6,S} +6 C u0 r0 {5,S} +""", + kinetics = None, +) + +entry( + index = 22, + label = "Root_N-1NO->O_Ext-1N-R_3R->C", + group = +""" +1 *1 N u0 {2,S} {3,S} {5,[S,D,T,B,Q]} +2 *2 R u[0,1] {1,S} +3 C u0 {1,S} +4 *3 Li u1 p0 c0 +5 C ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 23, + label = "Root_N-1NO->O_Ext-1N-R_N-3R->C", + group = +""" +1 *1 N u0 {2,S} {3,S} {5,S} +2 *2 R u[0,1] {1,S} +3 H u0 {1,S} +4 *3 Li u1 p0 c0 +5 C u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 24, + label = "Root_N-1NO->O_Ext-1N-R_N-3R->C_2R->C", + group = +""" +1 *1 N u0 r0 {2,S} {3,S} {5,S} +2 *2 C u0 r0 {1,S} +3 H u0 r0 {1,S} +4 *3 Li u1 p0 c0 r0 +5 C u0 r0 {1,S} +""", + kinetics = None, +) + +entry( + index = 25, + label = "Root_N-1NO->O_Ext-1N-R_N-3R->C_N-2R->C", + group = +""" +1 *1 N u0 r0 {2,S} {3,S} {5,S} +2 *2 H u[0,1] {1,S} +3 H u0 {1,S} +4 *3 Li u1 p0 c0 r0 +5 C u0 r0 {1,S} +""", + kinetics = None, +) + +entry( + index = 26, + label = "Root_N-1NO->O_2R->C", + group = +""" +1 *1 N u0 {2,S} {3,S} +2 *2 C u[0,1] {1,S} +3 H u0 {1,S} +4 *3 Li u1 p0 c0 +""", + kinetics = None, +) + +entry( + index = 27, + label = "Root_N-1NO->O_N-2R->C", + group = +""" +1 *1 N u0 {2,S} {3,S} +2 *2 H u[0,1] {1,S} +3 H u0 {1,S} +4 *3 Li u1 p0 c0 +""", + kinetics = None, +) + +tree( +""" +L1: Root + L2: Root_1NO->O + L3: Root_1NO->O_Ext-3R-R + L4: Root_1NO->O_Ext-3R-R_2R->C + L5: Root_1NO->O_Ext-3R-R_2R->C_Ext-5R!H-R + L4: Root_1NO->O_Ext-3R-R_N-2R->C + L3: Root_1NO->O_3R->C + L4: Root_1NO->O_3R->C_Ext-2R-R + L4: Root_1NO->O_3R->C_2R->C + L4: Root_1NO->O_3R->C_N-2R->C + L3: Root_1NO->O_N-3R->C + L4: Root_1NO->O_N-3R->C_2R->C + L5: Root_1NO->O_N-3R->C_2R->C_Ext-2C-R + L4: Root_1NO->O_N-3R->C_N-2R->C + L2: Root_N-1NO->O + L3: Root_N-1NO->O_Ext-2R-R + L4: Root_N-1NO->O_Ext-2R-R_Ext-1N-R + L3: Root_N-1NO->O_Ext-1N-R + L4: Root_N-1NO->O_Ext-1N-R_Ext-3R-R + L4: Root_N-1NO->O_Ext-1N-R_Ext-5R!H-R + L5: Root_N-1NO->O_Ext-1N-R_Ext-5R!H-R_2R->C + L5: Root_N-1NO->O_Ext-1N-R_Ext-5R!H-R_N-2R->C + L4: Root_N-1NO->O_Ext-1N-R_3R->C + L4: Root_N-1NO->O_Ext-1N-R_N-3R->C + L5: Root_N-1NO->O_Ext-1N-R_N-3R->C_2R->C + L5: Root_N-1NO->O_Ext-1N-R_N-3R->C_N-2R->C + L3: Root_N-1NO->O_2R->C + L3: Root_N-1NO->O_N-2R->C +""" +) + diff --git a/input/kinetics/families/Li_NO_Substitution/rules.py b/input/kinetics/families/Li_NO_Substitution/rules.py new file mode 100644 index 0000000000..69f5a30ee1 --- /dev/null +++ b/input/kinetics/families/Li_NO_Substitution/rules.py @@ -0,0 +1,428 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Li_NO_Substitution/rules" +shortDesc = "" +longDesc = """ + +""" +entry( + index = 1, + label = "Root", + kinetics = ArrheniusBM(A=(7.97763e+29,'m^3/(mol*s)'), n=-6.04468, w0=(344168,'J/mol'), E0=(110839,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.5458441168724937, var=20.203373378765544, Tref=1000.0, N=19, data_mean=0.0, correlation='Root',), solute=SoluteData(S=-0.010565736153913763,B=-0.7253649083879653,E=1.386083637455815,L=6.8165930491637114,A=-1.435888442285531,comment=''), comment="""BM rule fitted to 19 training reactions at node Root + Total Standard Deviation in ln(k): 10.382383490573236"""), + rank = 11, + shortDesc = """BM rule fitted to 19 training reactions at node Root +Total Standard Deviation in ln(k): 10.382383490573236""", + longDesc = +""" +BM rule fitted to 19 training reactions at node Root +Total Standard Deviation in ln(k): 10.382383490573236 +""", +) + +entry( + index = 2, + label = "Root_1NO->O", + kinetics = ArrheniusBM(A=(9.10449e+09,'m^3/(mol*s)'), n=-0.313758, w0=(366633,'J/mol'), E0=(72889.4,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.1611463542360044, var=21.210502202651398, Tref=1000.0, N=9, data_mean=0.0, correlation='Root_1NO->O',), solute=SoluteData(S=-0.4736115191982454,B=1.9540822112356036,E=-0.5427233500319099,L=7.130596504385032,A=-1.2432131195339278,comment=''), comment="""BM rule fitted to 9 training reactions at node Root_1NO->O + Total Standard Deviation in ln(k): 9.637669867210764"""), + rank = 11, + shortDesc = """BM rule fitted to 9 training reactions at node Root_1NO->O +Total Standard Deviation in ln(k): 9.637669867210764""", + longDesc = +""" +BM rule fitted to 9 training reactions at node Root_1NO->O +Total Standard Deviation in ln(k): 9.637669867210764 +""", +) + +entry( + index = 3, + label = "Root_N-1NO->O", + kinetics = ArrheniusBM(A=(1.34182e+36,'m^3/(mol*s)'), n=-7.84383, w0=(323950,'J/mol'), E0=(115771,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.5940410723380585, var=21.164744873534378, Tref=1000.0, N=10, data_mean=0.0, correlation='Root_N-1NO->O',), solute=SoluteData(S=0.3135663119771183,B=-2.600977892124463,E=2.7362485286972222,L=6.596790630508785,A=-1.5707611682116538,comment=''), comment="""BM rule fitted to 10 training reactions at node Root_N-1NO->O + Total Standard Deviation in ln(k): 10.715380742793819"""), + rank = 11, + shortDesc = """BM rule fitted to 10 training reactions at node Root_N-1NO->O +Total Standard Deviation in ln(k): 10.715380742793819""", + longDesc = +""" +BM rule fitted to 10 training reactions at node Root_N-1NO->O +Total Standard Deviation in ln(k): 10.715380742793819 +""", +) + +entry( + index = 4, + label = "Root_1NO->O_Ext-3R-R", + kinetics = ArrheniusBM(A=(3.63405e+06,'m^3/(mol*s)'), n=0.555377, w0=(366633,'J/mol'), E0=(69161,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.054212270522640466, var=102.09950648040343, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_1NO->O_Ext-3R-R',), solute=SoluteData(S=-4.612069846769863,B=6.379083530822041,E=-2.48216933532115,L=17.971289996005464,A=-3.5664728220181066,comment=''), comment="""BM rule fitted to 3 training reactions at node Root_1NO->O_Ext-3R-R + Total Standard Deviation in ln(k): 20.392917077921744"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_1NO->O_Ext-3R-R +Total Standard Deviation in ln(k): 20.392917077921744""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_1NO->O_Ext-3R-R +Total Standard Deviation in ln(k): 20.392917077921744 +""", +) + +entry( + index = 5, + label = "Root_1NO->O_3R->C", + kinetics = ArrheniusBM(A=(1.68239e+12,'m^3/(mol*s)'), n=-0.883108, w0=(366633,'J/mol'), E0=(77852.1,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.09280652235482556, var=38.908608547879545, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_1NO->O_3R->C',), solute=SoluteData(S=0.9150724970755462,B=-0.16182584467440603,E=0.38665068600989,L=2.216284779857066,A=-0.16508208990362655,comment=''), comment="""BM rule fitted to 3 training reactions at node Root_1NO->O_3R->C + Total Standard Deviation in ln(k): 12.738071166933958"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_1NO->O_3R->C +Total Standard Deviation in ln(k): 12.738071166933958""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_1NO->O_3R->C +Total Standard Deviation in ln(k): 12.738071166933958 +""", +) + +entry( + index = 6, + label = "Root_1NO->O_N-3R->C", + kinetics = ArrheniusBM(A=(3.17442e+12,'m^3/(mol*s)'), n=-1.01759, w0=(366633,'J/mol'), E0=(75145.4,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.18465130592910087, var=26.753910386556523, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_1NO->O_N-3R->C',), solute=SoluteData(S=1.3595713550003048,B=0.41468670211798514,E=0.1306579494663836,L=3.1796753263233897,A=-0.413127337631342,comment=''), comment="""BM rule fitted to 3 training reactions at node Root_1NO->O_N-3R->C + Total Standard Deviation in ln(k): 10.833276273333311"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_1NO->O_N-3R->C +Total Standard Deviation in ln(k): 10.833276273333311""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_1NO->O_N-3R->C +Total Standard Deviation in ln(k): 10.833276273333311 +""", +) + +entry( + index = 7, + label = "Root_N-1NO->O_Ext-2R-R", + kinetics = ArrheniusBM(A=(4914.1,'m^3/(mol*s)'), n=1.45953, w0=(303700,'J/mol'), E0=(72713.7,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.152078718816271, var=9.439366190709487, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1NO->O_Ext-2R-R',), solute=SoluteData(S=0.28057551252457447,B=-0.8246663789161423,E=5.38812625674999,L=-2.0719653167156395,A=0.3282698151699931,comment=''), comment="""BM rule fitted to 2 training reactions at node Root_N-1NO->O_Ext-2R-R + Total Standard Deviation in ln(k): 6.541365480623387"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1NO->O_Ext-2R-R +Total Standard Deviation in ln(k): 6.541365480623387""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-1NO->O_Ext-2R-R +Total Standard Deviation in ln(k): 6.541365480623387 +""", +) + +entry( + index = 8, + label = "Root_N-1NO->O_Ext-1N-R", + kinetics = ArrheniusBM(A=(3.97301e+35,'m^3/(mol*s)'), n=-7.72356, w0=(330700,'J/mol'), E0=(98644.8,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.4597604209592234, var=18.196341773936673, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-1NO->O_Ext-1N-R',), solute=SoluteData(S=0.0913722740670098,B=-3.835487449485473,E=1.767602030374683,L=10.483564935274547,A=-2.3835122888169056,comment=''), comment="""BM rule fitted to 6 training reactions at node Root_N-1NO->O_Ext-1N-R + Total Standard Deviation in ln(k): 9.706809495929704"""), + rank = 11, + shortDesc = """BM rule fitted to 6 training reactions at node Root_N-1NO->O_Ext-1N-R +Total Standard Deviation in ln(k): 9.706809495929704""", + longDesc = +""" +BM rule fitted to 6 training reactions at node Root_N-1NO->O_Ext-1N-R +Total Standard Deviation in ln(k): 9.706809495929704 +""", +) + +entry( + index = 9, + label = "Root_N-1NO->O_2R->C", + kinetics = Arrhenius(A=(0.0195886,'m^3/(mol*s)'), n=3.14118, Ea=(84.2094,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1NO->O_2R->C',), solute=SoluteData(S=0.4647311008350492,B=-0.6358786386569057,E=2.801006161236384,L=2.7334437301409564,A=-0.9144280152126997,comment=''), comment="""BM rule fitted to 1 training reactions at node Root_N-1NO->O_2R->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1NO->O_2R->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1NO->O_2R->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 10, + label = "Root_N-1NO->O_N-2R->C", + kinetics = Arrhenius(A=(0.659898,'m^3/(mol*s)'), n=2.58171, Ea=(83.6183,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1NO->O_N-2R->C',), solute=SoluteData(S=1.5615473494849261,B=-0.7116428278426055,E=3.179614429987762,L=4.4770035967308965,A=-1.14864956434239,comment=''), comment="""BM rule fitted to 1 training reactions at node Root_N-1NO->O_N-2R->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1NO->O_N-2R->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1NO->O_N-2R->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 11, + label = "Root_1NO->O_Ext-3R-R_2R->C", + kinetics = ArrheniusBM(A=(6.40568e-24,'m^3/(mol*s)'), n=9.08157, w0=(349800,'J/mol'), E0=(13091.6,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.015866472781220723, var=7.6818189250164, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1NO->O_Ext-3R-R_2R->C',), solute=SoluteData(S=0.9924180769702984,B=-0.5626434548437547,E=1.2308543810975598,L=1.7706108336453683,A=0.15078931432523807,comment=''), comment="""BM rule fitted to 2 training reactions at node Root_1NO->O_Ext-3R-R_2R->C + Total Standard Deviation in ln(k): 5.5962081881296575"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1NO->O_Ext-3R-R_2R->C +Total Standard Deviation in ln(k): 5.5962081881296575""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1NO->O_Ext-3R-R_2R->C +Total Standard Deviation in ln(k): 5.5962081881296575 +""", +) + +entry( + index = 12, + label = "Root_1NO->O_Ext-3R-R_N-2R->C", + kinetics = Arrhenius(A=(28.4854,'m^3/(mol*s)'), n=2.01563, Ea=(41.6247,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1NO->O_Ext-3R-R_N-2R->C',), solute=SoluteData(S=-10.216557770510024,B=13.320810516487837,E=-6.195193051739859,L=34.171969158365556,A=-7.2837349583614515,comment=''), comment="""BM rule fitted to 1 training reactions at node Root_1NO->O_Ext-3R-R_N-2R->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1NO->O_Ext-3R-R_N-2R->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1NO->O_Ext-3R-R_N-2R->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 13, + label = "Root_1NO->O_3R->C_Ext-2R-R", + kinetics = Arrhenius(A=(6.56049e-05,'m^3/(mol*s)'), n=3.90036, Ea=(53.1427,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1NO->O_3R->C_Ext-2R-R',), comment="""BM rule fitted to 1 training reactions at node Root_1NO->O_3R->C_Ext-2R-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1NO->O_3R->C_Ext-2R-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1NO->O_3R->C_Ext-2R-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 14, + label = "Root_1NO->O_3R->C_2R->C", + kinetics = Arrhenius(A=(0.151296,'m^3/(mol*s)'), n=2.99312, Ea=(61.1721,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1NO->O_3R->C_2R->C',), solute=SoluteData(S=1.0238970984530265,B=-0.3025996307928983,E=0.2595121908447656,L=1.6966108246677805,A=-0.015281295369280024,comment=''), comment="""BM rule fitted to 1 training reactions at node Root_1NO->O_3R->C_2R->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1NO->O_3R->C_2R->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1NO->O_3R->C_2R->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 15, + label = "Root_1NO->O_3R->C_N-2R->C", + kinetics = Arrhenius(A=(3.23504,'m^3/(mol*s)'), n=2.2533, Ea=(40.5055,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1NO->O_3R->C_N-2R->C',), solute=SoluteData(S=0.8062478956980659,B=-0.021052058555913744,E=0.5137891811750144,L=2.735958735046352,A=-0.3148828844379731,comment=''), comment="""BM rule fitted to 1 training reactions at node Root_1NO->O_3R->C_N-2R->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1NO->O_3R->C_N-2R->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1NO->O_3R->C_N-2R->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 16, + label = "Root_1NO->O_N-3R->C_2R->C", + kinetics = ArrheniusBM(A=(4.84858,'m^3/(mol*s)'), n=2.49415, w0=(349800,'J/mol'), E0=(68008.4,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.06199030811265697, var=0.6767733884365271, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1NO->O_N-3R->C_2R->C',), solute=SoluteData(S=1.3220046813792519,B=0.9177550104512987,E=0.04513290140655837,L=3.840149441710696,A=-0.28757508300632256,comment=''), comment="""BM rule fitted to 2 training reactions at node Root_1NO->O_N-3R->C_2R->C + Total Standard Deviation in ln(k): 1.8049746693423863"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1NO->O_N-3R->C_2R->C +Total Standard Deviation in ln(k): 1.8049746693423863""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1NO->O_N-3R->C_2R->C +Total Standard Deviation in ln(k): 1.8049746693423863 +""", +) + +entry( + index = 17, + label = "Root_1NO->O_N-3R->C_N-2R->C", + kinetics = Arrhenius(A=(1667.57,'m^3/(mol*s)'), n=1.38859, Ea=(49.0582,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1NO->O_N-3R->C_N-2R->C',), solute=SoluteData(S=1.4347047022424106,B=-0.591449914548642,E=0.30170804558603403,L=1.858727095548777,A=-0.6642318468813809,comment=''), comment="""BM rule fitted to 1 training reactions at node Root_1NO->O_N-3R->C_N-2R->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1NO->O_N-3R->C_N-2R->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1NO->O_N-3R->C_N-2R->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 18, + label = "Root_N-1NO->O_Ext-2R-R_Ext-1N-R", + kinetics = Arrhenius(A=(29.6864,'m^3/(mol*s)'), n=2.19262, Ea=(108.699,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1NO->O_Ext-2R-R_Ext-1N-R',), solute=SoluteData(S=-0.6950335428875951,B=-1.1701886888855062,E=-2.145575219279795,L=0.5523865597784834,A=-0.8229457008818328,comment=''), comment="""BM rule fitted to 1 training reactions at node Root_N-1NO->O_Ext-2R-R_Ext-1N-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1NO->O_Ext-2R-R_Ext-1N-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1NO->O_Ext-2R-R_Ext-1N-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 19, + label = "Root_N-1NO->O_Ext-1N-R_Ext-3R-R", + kinetics = Arrhenius(A=(0.000854381,'m^3/(mol*s)'), n=3.23101, Ea=(69.319,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1NO->O_Ext-1N-R_Ext-3R-R',), solute=SoluteData(S=0.9762326836232997,B=0.3941281870890212,E=-0.16183134320468961,L=4.026989260299446,A=-0.6740917883591753,comment=''), comment="""BM rule fitted to 1 training reactions at node Root_N-1NO->O_Ext-1N-R_Ext-3R-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1NO->O_Ext-1N-R_Ext-3R-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1NO->O_Ext-1N-R_Ext-3R-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 20, + label = "Root_N-1NO->O_Ext-1N-R_Ext-5R!H-R", + kinetics = ArrheniusBM(A=(1.83741e+33,'m^3/(mol*s)'), n=-7.03422, w0=(323950,'J/mol'), E0=(108551,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-4.142555979882132, var=30.62281858092808, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1NO->O_Ext-1N-R_Ext-5R!H-R',), solute=SoluteData(S=0.863017030277482,B=-0.7862428964274454,E=0.8580999216461198,L=0.5789259436028682,A=-0.29297988438229017,comment=''), comment="""BM rule fitted to 2 training reactions at node Root_N-1NO->O_Ext-1N-R_Ext-5R!H-R + Total Standard Deviation in ln(k): 21.502212646244704"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1NO->O_Ext-1N-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 21.502212646244704""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-1NO->O_Ext-1N-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 21.502212646244704 +""", +) + +entry( + index = 21, + label = "Root_N-1NO->O_Ext-1N-R_3R->C", + kinetics = Arrhenius(A=(0.0059447,'m^3/(mol*s)'), n=2.92332, Ea=(72.4476,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1NO->O_Ext-1N-R_3R->C',), solute=SoluteData(S=0.5744890931378948,B=0.2855711005089523,E=-1.291148672431544,L=2.4540989125088446,A=-0.2528218771773645,comment=''), comment="""BM rule fitted to 1 training reactions at node Root_N-1NO->O_Ext-1N-R_3R->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1NO->O_Ext-1N-R_3R->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1NO->O_Ext-1N-R_3R->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 22, + label = "Root_N-1NO->O_Ext-1N-R_N-3R->C", + kinetics = ArrheniusBM(A=(1.66508e+34,'m^3/(mol*s)'), n=-7.19187, w0=(323950,'J/mol'), E0=(106743,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-4.505603852756906, var=24.399563143113603, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1NO->O_Ext-1N-R_N-3R->C',), solute=SoluteData(S=-1.3642610964570498,B=-11.06006909582796,E=5.1711961772960455,L=27.631224775816627,A=-6.394100149300156,comment=''), comment="""BM rule fitted to 2 training reactions at node Root_N-1NO->O_Ext-1N-R_N-3R->C + Total Standard Deviation in ln(k): 21.223184831612095"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1NO->O_Ext-1N-R_N-3R->C +Total Standard Deviation in ln(k): 21.223184831612095""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-1NO->O_Ext-1N-R_N-3R->C +Total Standard Deviation in ln(k): 21.223184831612095 +""", +) + +entry( + index = 23, + label = "Root_1NO->O_Ext-3R-R_2R->C_Ext-5R!H-R", + kinetics = Arrhenius(A=(0.0314082,'m^3/(mol*s)'), n=2.80799, Ea=(51.0438,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1NO->O_Ext-3R-R_2R->C_Ext-5R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_1NO->O_Ext-3R-R_2R->C_Ext-5R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1NO->O_Ext-3R-R_2R->C_Ext-5R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1NO->O_Ext-3R-R_2R->C_Ext-5R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 24, + label = "Root_1NO->O_N-3R->C_2R->C_Ext-2C-R", + kinetics = Arrhenius(A=(0.432458,'m^3/(mol*s)'), n=2.84015, Ea=(54.2306,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1NO->O_N-3R->C_2R->C_Ext-2C-R',), solute=SoluteData(S=1.623170138973233,B=1.2667975612721842,E=-0.32752995070714125,L=3.125868783933266,A=-0.5095858567709188,comment=''), comment="""BM rule fitted to 1 training reactions at node Root_1NO->O_N-3R->C_2R->C_Ext-2C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1NO->O_N-3R->C_2R->C_Ext-2C-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1NO->O_N-3R->C_2R->C_Ext-2C-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 25, + label = "Root_N-1NO->O_Ext-1N-R_Ext-5R!H-R_2R->C", + kinetics = Arrhenius(A=(0.495802,'m^3/(mol*s)'), n=2.70018, Ea=(96.2062,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1NO->O_Ext-1N-R_Ext-5R!H-R_2R->C',), solute=SoluteData(S=0.7729226689305377,B=-1.2527501488111554,E=0.597866133925776,L=-1.1782169835459175,A=-0.3753151107905479,comment=''), comment="""BM rule fitted to 1 training reactions at node Root_N-1NO->O_Ext-1N-R_Ext-5R!H-R_2R->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1NO->O_Ext-1N-R_Ext-5R!H-R_2R->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1NO->O_Ext-1N-R_Ext-5R!H-R_2R->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 26, + label = "Root_N-1NO->O_Ext-1N-R_Ext-5R!H-R_N-2R->C", + kinetics = Arrhenius(A=(0.00611439,'m^3/(mol*s)'), n=3.01423, Ea=(78.6803,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1NO->O_Ext-1N-R_Ext-5R!H-R_N-2R->C',), solute=SoluteData(S=0.9531113916244263,B=-0.31973564404373533,E=1.1183337093664636,L=2.336068870751654,A=-0.21064465797403237,comment=''), comment="""BM rule fitted to 1 training reactions at node Root_N-1NO->O_Ext-1N-R_Ext-5R!H-R_N-2R->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1NO->O_Ext-1N-R_Ext-5R!H-R_N-2R->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1NO->O_Ext-1N-R_Ext-5R!H-R_N-2R->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 27, + label = "Root_N-1NO->O_Ext-1N-R_N-3R->C_2R->C", + kinetics = Arrhenius(A=(1.28885,'m^3/(mol*s)'), n=2.72614, Ea=(98.7959,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1NO->O_Ext-1N-R_N-3R->C_2R->C',), solute=SoluteData(S=4.188534410819756,B=-13.423890383748061,E=-1.8125464291642417,L=29.657494205929744,A=-11.982022615849043,comment=''), comment="""BM rule fitted to 1 training reactions at node Root_N-1NO->O_Ext-1N-R_N-3R->C_2R->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1NO->O_Ext-1N-R_N-3R->C_2R->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1NO->O_Ext-1N-R_N-3R->C_2R->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 28, + label = "Root_N-1NO->O_Ext-1N-R_N-3R->C_N-2R->C", + kinetics = Arrhenius(A=(0.0346984,'m^3/(mol*s)'), n=2.88658, Ea=(79.6336,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1NO->O_Ext-1N-R_N-3R->C_N-2R->C',), solute=SoluteData(S=-6.9170566037338554,B=-8.69624780790786,E=12.154938783756332,L=25.604955345703505,A=-0.8061776827512686,comment=''), comment="""BM rule fitted to 1 training reactions at node Root_N-1NO->O_Ext-1N-R_N-3R->C_N-2R->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1NO->O_Ext-1N-R_N-3R->C_N-2R->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1NO->O_Ext-1N-R_N-3R->C_N-2R->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + diff --git a/input/kinetics/families/Li_NO_Substitution/training/dictionary.txt b/input/kinetics/families/Li_NO_Substitution/training/dictionary.txt new file mode 100644 index 0000000000..e543275165 --- /dev/null +++ b/input/kinetics/families/Li_NO_Substitution/training/dictionary.txt @@ -0,0 +1,335 @@ +C2H5 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *2 C u1 p0 c0 {1,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} + +CH3LiO +1 *1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 *3 Li u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +C3H8O +1 *1 O u0 p2 c0 {2,S} {4,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +Li +multiplicity 2 +1 *3 Li u1 p0 c0 + +CH3 +multiplicity 2 +1 *2 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +CH4LiN +1 *1 N u0 p1 c0 {2,S} {3,S} {7,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 *3 Li u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {1,S} + +C2H7N +1 *1 N u0 p1 c0 {2,S} {3,S} {10,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {1,S} + +H +multiplicity 2 +1 *2 H u1 p0 c0 + +C2H6LiN +1 *1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 *3 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} + +C2H7N-2 +1 *1 N u0 p1 c0 {2,S} {3,S} {10,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *2 H u0 p0 c0 {1,S} + +C3H9N +1 *1 N u0 p1 c0 {2,S} {4,S} {13,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {1,S} + +C2H6LiN-2 +1 *1 N u0 p1 c0 {2,S} {4,S} {10,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 *3 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {1,S} + +C3H9N-2 +1 *1 N u0 p1 c0 {2,S} {4,S} {13,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 *2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {1,S} + +C3H8LiN +1 *1 N u0 p1 c0 {2,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +5 *3 Li u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} + +C3H9N-3 +1 *1 N u0 p1 c0 {2,S} {4,S} {13,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 *2 H u0 p0 c0 {1,S} + +HLiO +1 *1 O u0 p2 c0 {2,S} {3,S} +2 *3 Li u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +H2O +1 *1 O u0 p2 c0 {2,S} {3,S} +2 *2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +H2LiN +1 *1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *3 Li u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +H3N +1 *1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +CH4O +1 *1 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *2 H u0 p0 c0 {1,S} + +CH4O-2 +1 *1 O u0 p2 c0 {2,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} + +CH5N +1 *1 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *2 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} + +C2H6O +1 *1 O u0 p2 c0 {2,S} {9,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} + +C2H5LiO +1 *1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 *3 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +C2H6O-2 +1 *1 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *2 H u0 p0 c0 {1,S} + +C2H7N-3 +1 *1 N u0 p1 c0 {2,S} {9,S} {10,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} + +C2H6O-3 +1 *1 O u0 p2 c0 {2,S} {3,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +C3H8O-2 +1 *1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 *2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +CH5N-2 +1 *1 N u0 p1 c0 {2,S} {6,S} {7,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} + +C2H7N-4 +1 *1 N u0 p1 c0 {2,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *2 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} + +C4H10O2 +1 *1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +5 *2 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} + +C3H7LiO2 +1 O u0 p2 c0 {3,S} {5,S} +2 *1 O u0 p2 c0 {4,S} {6,S} +3 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +6 *3 Li u0 p0 c0 {2,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} + diff --git a/input/kinetics/families/Li_NO_Substitution/training/reactions.py b/input/kinetics/families/Li_NO_Substitution/training/reactions.py new file mode 100644 index 0000000000..eb07384efb --- /dev/null +++ b/input/kinetics/families/Li_NO_Substitution/training/reactions.py @@ -0,0 +1,814 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Li_NO_Substitution/training" +shortDesc = "Reaction kinetics used to generate rate rules" +longDesc = """ +Put kinetic parameters for specific reactions in this file to use as a +training set for generating rate rules to populate this kinetics family. +""" +entry( + index = 1, + label = "C2H5 + CH3LiO <=> C3H8O + Li", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00266112,'cm^3/(mol*s)'), n=4.54216, Ea=(65.2952,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryKinetics +Original entry: [Li]OC + C[CH2] <=> [Li] + COCC +TS method summary for TS2 in [Li]OC + C[CH2] <=> [Li] + COCC: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +Li 0.95543900 -2.06606100 0.49168200 +C -1.75006400 0.40919300 0.35197900 +C -0.92556700 -0.39675200 -0.59963000 +O 0.88790900 -0.39946500 0.11588300 +C 1.47810800 0.86505900 -0.03509700 +H -1.29395600 1.37884800 0.56898500 +H -1.90037200 -0.11068200 1.30024000 +H -2.74501400 0.61653300 -0.07202800 +H -1.15395000 -1.45760200 -0.67306700 +H -0.66073800 0.05265400 -1.54957700 +H 1.04427800 1.60592100 0.65130900 +H 1.36341600 1.24189300 -1.06273700 +H 2.55152500 0.80698400 0.17628500 + +1D rotors: +pivots: [2, 3], dihedral: [6, 2, 3, 9], rotor symmetry: 3, max scan energy: 4.07 kJ/mol +* Invalidated! pivots: [4, 5], dihedral: [1, 4, 5, 11], invalidation reason: Two consecutive points are inconsistent by more than 0.60 kJ/molTwo consecutive points are inconsistent by more than 0.75 kJ/molTwo consecutive points are inconsistent by more than 0.80 kJ/mol +ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvp +""", +) + +entry( + index = 2, + label = "CH3 + CH4LiN <=> C2H7N + Li", + degeneracy = 1.0, + kinetics = Arrhenius(A=(514.959,'cm^3/(mol*s)'), n=2.75171, Ea=(19.1236,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=5.9720845035693655,B=-11.11835148496454,E=1.2672065293713617,L=34.51723438776737,A=-10.461680798130194,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryKinetics +Original entry: [Li]NC + [CH3] <=> [Li] + CNC +TS method summary for TS4 in [Li]NC + [CH3] <=> [Li] + CNC: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +Li 0.55807100 1.25431300 2.17607900 +C 0.45911900 -0.67732400 0.78010500 +N 2.03979300 0.43783800 1.54272500 +C 2.89461700 0.71861100 0.39194100 +H 1.12159700 -1.42531300 0.36122300 +H -0.04238100 -0.07878800 0.02372200 +H -0.21042200 -1.07927100 1.53776200 +H 2.46067500 -0.31310800 2.08791500 +H 3.84954800 1.15732300 0.70479900 +H 2.40476300 1.44613800 -0.26337200 +H 3.12222700 -0.17403500 -0.20975200 + +1D rotors: +pivots: [3, 4], dihedral: [1, 3, 4, 9], rotor symmetry: 3, max scan energy: 8.43 kJ/mol +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 8.029132914089132e-10 J/mol +""", +) + +entry( + index = 3, + label = "H + C2H6LiN <=> C2H7N-2 + Li", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8.98085e+08,'cm^3/(mol*s)'), n=1.22191, Ea=(-78.8037,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.996332219215656,B=1.029302623121347,E=1.007550487792502,L=7.3685642232941575,A=0.4814345945968402,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryKinetics +Original entry: [Li]N(C)C + [H] <=> [Li] + CNC +TS method summary for TS5 in [Li]N(C)C + [H] <=> [Li] + CNC: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 1 + +Optimized TS geometry: +Li -0.01255156 -2.15540609 0.17281461 +C -1.18904595 0.48655227 -0.00173058 +N -0.00119847 -0.32330655 0.13512720 +C 1.19572522 0.47240045 -0.00552380 +H -1.29496161 1.17270913 0.84939970 +H -2.08251863 -0.14341129 -0.03173585 +H -1.18193779 1.09526007 -0.91713761 +H -0.00888523 -1.23541538 -1.24714949 +H 2.08165534 -0.16803921 -0.03714132 +H 1.31181522 1.15820060 0.84456073 +H 1.19338693 1.08020408 -0.92156070 + +1D rotors: +* Invalidated! pivots: [1, 3], dihedral: [6, 1, 3, 2], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. +* Invalidated! pivots: [2, 3], dihedral: [9, 2, 3, 1], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. +ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvpused COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 1057.5062115419946 J/mol +""", +) + +entry( + index = 4, + label = "C2H5 + CH4LiN <=> C3H9N + Li", + degeneracy = 1.0, + kinetics = Arrhenius(A=(57.4636,'cm^3/(mol*s)'), n=2.93295, Ea=(29.2672,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=0.9175438008860265,B=1.1395826064596657,E=0.4944811262263229,L=5.415263196320309,A=0.6943364764189893,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryKinetics +Original entry: [Li]NC + C[CH2] <=> [Li] + CNCC +TS method summary for TS6 in [Li]NC + C[CH2] <=> [Li] + CNCC: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +Li 0.86285000 -3.43375100 2.79902300 +C 0.98777800 -2.65086100 -0.09382000 +N 0.71786100 -3.57279300 1.00412300 +C 2.58209000 -4.54615500 1.38240100 +C 2.51791600 -5.74331000 0.47224200 +H 1.57842000 -1.80331500 0.26902300 +H 0.06101000 -2.23833800 -0.51244300 +H 1.54339700 -3.11115800 -0.92583100 +H 0.23428600 -4.38822600 0.63186500 +H 2.73940400 -4.78839100 2.43474500 +H 3.21675900 -3.72761600 1.05622300 +H 2.23662900 -5.46469700 -0.54831800 +H 1.79544000 -6.48501400 0.82582800 +H 3.48948500 -6.25526200 0.40261200 + +1D rotors: +pivots: [2, 3], dihedral: [6, 2, 3, 1], rotor symmetry: 3, max scan energy: 7.27 kJ/mol +pivots: [4, 5], dihedral: [10, 4, 5, 12], rotor symmetry: 1, max scan energy: 4.84 kJ/mol +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 1827.7398650288437 J/mol +""", +) + +entry( + index = 5, + label = "CH3 + C2H6LiN-2 <=> C3H9N-2 + Li", + degeneracy = 1.0, + kinetics = Arrhenius(A=(563.399,'cm^3/(mol*s)'), n=2.71918, Ea=(25.4344,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.877486735996646,B=0.6916407047808263,E=0.748415650862252,L=5.385263016210897,A=0.5210754074032086,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryKinetics +Original entry: [Li]NCC + [CH3] <=> [Li] + CNCC +TS method summary for TS7 in [Li]NCC + [CH3] <=> [Li] + CNCC: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +Li -0.05606100 -3.45546000 2.01224800 +C 1.02585900 -2.12623900 0.34507400 +N 1.00888800 -4.16659200 0.73566500 +C 2.41249300 -4.57313800 0.74711200 +C 2.59339300 -6.09431100 0.80785700 +H 1.60805900 -1.64413200 1.12608300 +H 0.03900700 -1.69160400 0.19949800 +H 1.57322900 -2.25185000 -0.58111600 +H 0.59390100 -4.45373900 -0.15068400 +H 2.88943300 -4.12236900 1.62589400 +H 2.95316600 -4.18843300 -0.13225800 +H 2.14825000 -6.57778000 -0.06703100 +H 2.11573400 -6.50891300 1.69885700 +H 3.65797100 -6.35433100 0.83047600 + +1D rotors: +pivots: [3, 4], dihedral: [1, 3, 4, 5], rotor symmetry: 1, max scan energy: 23.37 kJ/mol +pivots: [4, 5], dihedral: [3, 4, 5, 12], rotor symmetry: 3, max scan energy: 13.57 kJ/mol +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 1425.8896370647562 J/mol +""", +) + +entry( + index = 6, + label = "H + C3H8LiN <=> C3H9N-3 + Li", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.33693e+09,'cm^3/(mol*s)'), n=1.12822, Ea=(-71.4349,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.1131935806214712,B=1.1556454917670655,E=1.2169728270193971,L=7.839572648134702,A=0.31656236651087616,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryKinetics +Original entry: [Li]N(C)CC + [H] <=> [Li] + CNCC +TS method summary for TS8 in [Li]N(C)CC + [H] <=> [Li] + CNCC: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +Li -0.33837900 -4.64647900 1.22723600 +C 1.24491900 -2.34667300 0.49201700 +N 1.21107200 -3.75746400 0.84374800 +C 2.49783000 -4.39820300 0.61837300 +C 2.47997100 -5.87080600 1.02075500 +H 1.87369600 -1.78539800 1.19871100 +H 0.23758500 -1.91968100 0.53084900 +H 1.64161700 -2.16740400 -0.51925300 +H 0.20877800 -4.39361800 -0.34456500 +H 3.26953700 -3.86937200 1.20156400 +H 2.80323700 -4.30928200 -0.43751400 +H 1.74538600 -6.42456000 0.42730500 +H 2.23250200 -5.98351400 2.08218500 +H 3.45557400 -6.33643600 0.85626200 + +1D rotors: +* Invalidated! pivots: [1, 3], dihedral: [7, 1, 3, 4], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molCould not read energies +pivots: [2, 4], dihedral: [10, 2, 4, 3], rotor symmetry: 1, max scan energy: 26.26 kJ/mol +* Invalidated! pivots: [3, 4], dihedral: [1, 3, 4, 2], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molCould not read energies +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 1071.2824706634553 J/mol +""", +) + +entry( + index = 7, + label = "H + HLiO <=> H2O + Li", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.03649e+11,'cm^3/(mol*s)'), n=0.812216, Ea=(-21.6525,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.6576610150461983,B=2.4435784684265482,E=0.404796645816695,L=7.698368077501874,A=0.9750486732350473,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryKinetics +Original entry: [Li]O + [H] <=> [Li] + O +TS method summary for TS9 in [Li]O + [H] <=> [Li] + O: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 1 + +Optimized TS geometry: +Li 1.28826489 0.18010119 0.00207350 +O -0.36733064 0.11184220 0.00745957 +H 0.39396705 -1.32898954 -0.00633395 +H -1.27901258 -0.17912694 0.00905353 + + +No rotors considered for this TS. +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 2114.547977695349 J/mol +""", +) + +entry( + index = 8, + label = "H + H2LiN <=> H3N + Li", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.12322e+09,'cm^3/(mol*s)'), n=1.12657, Ea=(-57.4909,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.9471505265788214,B=1.7274624400621788,E=0.6115119617819315,L=6.871072605917964,A=0.6704069036466952,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryKinetics +Original entry: [Li]N + [H] <=> [Li] + N +TS method summary for TS10 in [Li]N + [H] <=> [Li] + N: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 1 + +Optimized TS geometry: +Li 1.91584700 2.00773900 -1.02886800 +N 1.72410800 0.79367700 0.30433400 +H 3.35327200 1.38343900 -0.34462600 +H 1.91932800 0.99397300 1.28417000 +H 1.91839100 -0.20073000 0.19609500 + + +No rotors considered for this TS. +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 1435.1628987975923 J/mol +""", +) + +entry( + index = 9, + label = "H + CH3LiO <=> CH4O + Li", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.47113e+11,'cm^3/(mol*s)'), n=0.774968, Ea=(-24.6724,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.4067121409688057,B=1.4628968939845368,E=0.9656443938025181,L=7.661570379273675,A=0.443175955652443,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryKinetics +Original entry: [Li]OC + [H] <=> [Li] + CO +TS method summary for TS11 in [Li]OC + [H] <=> [Li] + CO: +Methods that successfully generated a TS guess: +user guess 0,user guess 0, +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 1 + +Optimized TS geometry: +Li 2.05286763 0.11494012 -0.00863872 +O 0.38320517 0.12959365 -0.00264163 +C -1.00062168 -0.00723588 -0.00489942 +H 0.96172040 -1.23025812 0.00873654 +H -1.46633645 0.98431418 -0.00871499 +H -1.35936775 -0.54162168 0.88336582 +H -1.35623697 -0.54719021 -0.89107706 + +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 5], rotor symmetry: 1, max scan energy: 0.65 kJ/mol (set as a FreeRotor) +ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvpused COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 1321.823066484516 J/mol +""", +) + +entry( + index = 10, + label = "CH3 + HLiO <=> CH4O-2 + Li", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.07712e+06,'cm^3/(mol*s)'), n=2.28023, Ea=(85.5904,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.4173362998736376,B=2.357499252462657,E=0.5167298959343533,L=7.9017680525604375,A=1.0064038665607862,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryKinetics +Original entry: [Li]O + [CH3] <=> [Li] + CO +TS method summary for TS12 in [Li]O + [CH3] <=> [Li] + CO: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 1 + +Optimized TS geometry: +Li -0.28748200 -0.18010600 1.00319500 +O 0.86993900 0.39784300 -0.11608000 +C 2.59811800 -0.51057100 -0.06290500 +H 0.96229700 1.06152900 -0.80658800 +H 3.25030100 0.31559600 0.18187100 +H 2.64875300 -0.90201200 -1.06889700 +H 2.43978600 -1.23892300 0.72228500 + + +No rotors considered for this TS. +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 2046.4105178239631 J/mol +""", +) + +entry( + index = 11, + label = "H + CH4LiN <=> CH5N + Li", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.62458e+07,'cm^3/(mol*s)'), n=1.49444, Ea=(-71.5589,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=-5.4761368991675985,B=-6.829449919467144,E=14.43663245128814,L=28.957970295010895,A=0.4259943743771139,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryKinetics +Original entry: [Li]NC + [H] <=> [Li] + CN +TS method summary for TS13 in [Li]NC + [H] <=> [Li] + CN: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +Li 2.97896700 2.55914500 -0.24504500 +N 1.69265600 1.43053300 0.36161000 +C 1.63546400 -0.02844300 0.34543400 +H 3.12243000 1.84764100 1.28691400 +H 1.03626400 1.77345000 1.06081000 +H 2.44491900 -0.42885900 -0.27310200 +H 0.69075100 -0.38108300 -0.09139200 +H 1.72952400 -0.48126300 1.34115700 + +1D rotors: +* Invalidated! pivots: [1, 2], dihedral: [5, 1, 2, 8], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 4708.787281816518 J/mol +""", +) + +entry( + index = 12, + label = "C2H5 + HLiO <=> C2H6O + Li", + degeneracy = 1.0, + kinetics = Arrhenius(A=(26.5507,'cm^3/(mol*s)'), n=3.72095, Ea=(84.1068,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.9913576154323054,B=3.1755887609180435,E=-0.2623364392566645,L=7.244831699370673,A=0.5572363451823703,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryKinetics +Original entry: [Li]O + C[CH2] <=> [Li] + CCO +TS method summary for TS15 in [Li]O + C[CH2] <=> [Li] + CCO: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +Li -2.57304700 0.27516400 -0.65750400 +C 1.54543100 -0.31294900 -0.20991200 +C 0.50691500 0.68250500 0.19066600 +O -1.20609000 -0.34489700 0.18644900 +H 1.31703400 -0.75838900 -1.18091300 +H 2.53974800 0.15487200 -0.28938100 +H 1.63329600 -1.12303200 0.51949300 +H 0.22894600 1.43785900 -0.53575000 +H 0.48492400 1.02184600 1.21876200 +H -1.09958300 -1.00876300 0.87538500 + +1D rotors: +pivots: [2, 3], dihedral: [5, 2, 3, 8], rotor symmetry: 3, max scan energy: 5.59 kJ/mol +ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvpused COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 1614.986893512281 J/mol +""", +) + +entry( + index = 13, + label = "H + C2H5LiO <=> C2H6O-2 + Li", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.77483e+09,'cm^3/(mol*s)'), n=1.18598, Ea=(-23.16,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=-8.623486006056842,B=14.917486429580572,E=-5.719694357458241,L=40.120001635540106,A=-6.502228345652631,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryKinetics +Original entry: [Li]OCC + [H] <=> [Li] + CCO +TS method summary for TS16 in [Li]OCC + [H] <=> [Li] + CCO: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +Li 2.49143616 0.55729277 -0.12525674 +C -1.41113872 0.44040349 -0.02571704 +C -0.33003762 -0.62547457 0.03698411 +O 0.94967788 -0.09370527 -0.11768223 +H -1.37208971 0.96882848 -0.98064514 +H -2.40427692 -0.00332329 0.08351568 +H -1.26743662 1.17043881 0.77319839 +H -0.49296294 -1.36694873 -0.75554854 +H -0.39930548 -1.16567232 0.99075815 +H 1.34235779 0.48281906 1.16520496 + +1D rotors: +pivots: [2, 3], dihedral: [5, 2, 3, 4], rotor symmetry: 3, max scan energy: 13.87 kJ/mol +pivots: [3, 4], dihedral: [2, 3, 4, 1], rotor symmetry: 1, max scan energy: 0.52 kJ/mol (set as a FreeRotor) +ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvpused COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 1.736364652060729e-05 J/mol +""", +) + +entry( + index = 14, + label = "C2H5 + H2LiN <=> C2H7N-3 + Li", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.337329,'cm^3/(mol*s)'), n=3.54967, Ea=(34.4127,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.6195332200790409,B=2.120893670736446,E=10.142480436000628,L=-0.8781474558081529,A=3.410407959634951,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryKinetics +Original entry: [Li]N + C[CH2] <=> [Li] + CCN +TS method summary for TS17 in [Li]N + C[CH2] <=> [Li] + CCN: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 1 + +Optimized TS geometry: +Li 2.24111023 0.88861561 0.00000000 +C -1.53683978 -0.23464256 0.00000000 +C -0.36949484 0.70943914 0.00000000 +N 1.25313058 -0.61428298 0.00000000 +H -1.53341411 -0.88051875 -0.88086808 +H -2.49375547 0.30282603 0.00000000 +H -1.53341411 -0.88051875 0.88086808 +H -0.26776509 1.30799358 -0.90233509 +H -0.26776509 1.30799358 0.90233509 +H 1.01858967 -1.18352112 -0.80784057 +H 1.01858967 -1.18352112 0.80784057 + +1D rotors: +pivots: [2, 3], dihedral: [5, 2, 3, 8], rotor symmetry: 3, max scan energy: 4.88 kJ/mol +ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvpused COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 2191.6345368658176 J/mol +""", +) + +entry( + index = 15, + label = "CH3 + CH3LiO <=> C2H6O-3 + Li", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3026.56,'cm^3/(mol*s)'), n=2.80221, Ea=(80.834,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.223920620501668,B=0.8264175269682525,E=0.40415741933873844,L=5.605210034978575,A=0.4397271958947774,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryKinetics +Original entry: [Li]OC + [CH3] <=> [Li] + COC +TS method summary for TS1 in [Li]OC + [CH3] <=> [Li] + COC: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 1 + +Optimized TS geometry: +Li 6.51706400 -1.13632600 -3.21539400 +C 4.02423400 -1.41606000 -2.34418400 +O 5.56418700 -0.34050500 -2.05108800 +C 5.26882800 0.60085300 -1.05050100 +H 3.90830800 -1.82877700 -1.35110600 +H 4.26586000 -2.13817000 -3.11854700 +H 3.32573800 -0.64407500 -2.63764800 +H 4.99996100 0.11042200 -0.10400400 +H 4.43692100 1.25540800 -1.34741500 +H 6.14543300 1.23014000 -0.86797000 + +1D rotors: +* Invalidated! pivots: [3, 4], dihedral: [1, 3, 4, 8], invalidation reason: Two consecutive points are inconsistent by more than 1.40 kJ/molTwo consecutive points are inconsistent by more than 1.52 kJ/mol But unable to propose troubleshooting methods. +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 1526.5386694571223 J/mol +""", +) + +entry( + index = 16, + label = "CH3 + C2H5LiO <=> C3H8O-2 + Li", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.09569,'cm^3/(mol*s)'), n=3.2546, Ea=(82.2788,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.091886494292463,B=0.5254418313743373,E=1.2963729646265112,L=5.721969023897385,A=0.6575614317431779,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryKinetics +Original entry: [Li]OCC + [CH3] <=> [Li] + COCC +TS method summary for TS3 in [Li]OCC + [CH3] <=> [Li] + COCC: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 1 + +Optimized TS geometry: +Li -2.74010800 -4.87944000 -2.74685100 +C -2.29023200 -1.71339600 -1.09005000 +C -3.11923600 -1.87939400 -2.35977600 +O -3.12657200 -3.21901700 -2.79202100 +C -4.17095700 -3.35427200 -4.36839000 +H -1.25332700 -2.01355600 -1.26099300 +H -2.69616100 -2.32265000 -0.27855700 +H -2.29596500 -0.66546600 -0.76876900 +H -4.14967400 -1.54173400 -2.17015500 +H -2.70920200 -1.23314600 -3.15098300 +H -3.61682000 -2.67724300 -5.00431900 +H -5.11687000 -2.99859300 -3.98292400 +H -4.16500100 -4.39266700 -4.68634200 + +1D rotors: +pivots: [2, 3], dihedral: [6, 2, 3, 4], rotor symmetry: 3, max scan energy: 15.23 kJ/mol +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 1], invalidation reason: Two consecutive points are inconsistent by more than 6.75 kJ/molTwo consecutive points are inconsistent by more than 6.75 kJ/molTwo consecutive points are inconsistent by more than 6.64 kJ/mol +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 1616.2708289398845 J/mol +""", +) + +entry( + index = 17, + label = "CH3 + H2LiN <=> CH5N-2 + Li", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5347.09,'cm^3/(mol*s)'), n=2.59727, Ea=(34.8806,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=0.8306578175990244,B=1.956506108230911,E=0.011774617070094268,L=6.100850860272114,A=1.0441801517777485,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryKinetics +Original entry: [Li]N + [CH3] <=> [Li] + CN +TS method summary for TS14 in [Li]N + [CH3] <=> [Li] + CN: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 1 + +Optimized TS geometry: +Li 2.40811800 2.01328500 -0.85438200 +N 2.11561000 1.83611700 0.90968800 +C 1.73450000 -0.09747600 0.20605700 +H 2.80524200 1.62458700 1.63010700 +H 1.24512600 2.01206100 1.41033200 +H 2.64014000 -0.51618000 -0.22479700 +H 0.88533500 -0.08035300 -0.47199800 +H 1.49690500 -0.50092000 1.18138200 + + +No rotors considered for this TS. +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 3733.7594052313543 J/mol +""", +) + +entry( + index = 18, + label = "H + C2H6LiN-2 <=> C2H7N-4 + Li", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.89074e+07,'cm^3/(mol*s)'), n=1.63253, Ea=(-67.2986,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.9852422925798727,B=1.2991389460904967,E=1.413033851489418,L=7.445245509701895,A=0.5371087291175491,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryKinetics +Original entry: [Li]NCC + [H] <=> [Li] + CCN +TS method summary for TS18 in [Li]NCC + [H] <=> [Li] + CCN: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +Li 4.96386900 0.59677000 -2.24670800 +C 1.28798200 -0.93517900 -1.41482700 +C 2.04070800 0.34605900 -1.78351100 +N 3.41953300 0.41063200 -1.30736000 +H 1.79730100 -1.80886900 -1.82862700 +H 0.26120100 -0.91416400 -1.79495900 +H 1.23888400 -1.05694700 -0.32722800 +H 2.04864400 0.45971700 -2.87498700 +H 1.48295900 1.21378300 -1.39663000 +H 4.25148700 -0.92956300 -2.05992500 +H 3.45414500 0.04969200 -0.35434500 + +1D rotors: +pivots: [1, 2], dihedral: [6, 1, 2, 3], rotor symmetry: 3, max scan energy: 14.10 kJ/mol +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 11], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 1260.011897897355 J/mol +""", +) + +entry( + index = 19, + label = "C4H10O2 + Li <=> C3H7LiO2 + CH3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(62816.3,'cm^3/(mol*s)'), n=2.80799, Ea=(51.0438,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryKinetics +Original entry: COCCOC + [Li] <=> [Li]OCCOC + [CH3] +TS method summary for TS8 in COCCOC + [Li] <=> [Li]OCCOC + [CH3]: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 1 + +Optimized TS geometry: +Li 3.39566800 -2.31746100 -6.27790800 +C 6.61867600 1.61571200 -3.37584500 +O 6.51399400 1.21245700 -4.72654400 +C 5.55433000 0.18656100 -4.92836400 +C 5.53861300 -0.15531900 -6.41417600 +O 4.59984900 -1.17164200 -6.66983100 +C 4.61304200 -1.56339100 -8.51793500 +H 7.37522700 2.39972300 -3.32963700 +H 6.92765900 0.78165200 -2.72975800 +H 5.66584700 2.01521300 -3.00024800 +H 4.55644800 0.52370000 -4.61045200 +H 5.81471700 -0.70639700 -4.34072100 +H 6.54752300 -0.47222600 -6.71292000 +H 5.29389200 0.75333700 -6.98165600 +H 3.88299800 -2.34830900 -8.69194200 +H 5.64580400 -1.86472100 -8.62906800 +H 4.34337200 -0.59145000 -8.90826500 + +1D rotors: +pivots: [2, 3], dihedral: [8, 2, 3, 4], rotor symmetry: 3, max scan energy: 9.81 kJ/mol +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 28.73 kJ/mol +* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason: Another conformer for TS8 exists which is 32.05 kJ/mol lower.Two consecutive points are inconsistent by more than 13.53 kJ/molAnother conformer for TS8 exists which is 32.05 kJ/mol lower. But unable to propose troubleshooting methods. +* Invalidated! pivots: [5, 6], dihedral: [4, 5, 6, 1], invalidation reason: Two consecutive points are inconsistent by more than 6.99 kJ/molTwo consecutive points are inconsistent by more than 6.99 kJ/molTwo consecutive points are inconsistent by more than 6.85 kJ/mol +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p) +""", +) + diff --git a/input/kinetics/families/R_Addition_MultipleBond/groups.py b/input/kinetics/families/R_Addition_MultipleBond/groups.py index 8166655c36..e0f6cc9a6a 100644 --- a/input/kinetics/families/R_Addition_MultipleBond/groups.py +++ b/input/kinetics/families/R_Addition_MultipleBond/groups.py @@ -22,7 +22,7 @@ entry( index = 0, label = "R_R", - group = + group = """ 1 *1 R!H u0 {2,[D,T,B]} 2 *2 R!H u0 {1,[D,T,B]} @@ -33,14 +33,14 @@ entry( index = 1, label = "YJ", - group = "OR{HJ, Y_1centerquadrad, Y_1centertrirad, Y_1centerbirad, CJ, OJ, SJ, NJ}", + group = "OR{HJ, Y_1centerquadrad, Y_1centertrirad, Y_1centerbirad, CJ, OJ, SJ, NJ, LiJ}", kinetics = None, ) entry( index = 2, label = "Cb_Cb", - group = + group = """ 1 *1 [Cb,Cbf] u0 {2,B} 2 *2 [Cb,Cbf] u0 {1,B} @@ -51,7 +51,7 @@ entry( index = 3, label = "Cb-R!H_Cb", - group = + group = """ 1 *1 [Cb,Cbf] u0 {2,B} {3,[S,B]} {4,B} 2 *2 [Cb,Cbf] u0 {1,B} @@ -64,7 +64,7 @@ entry( index = 4, label = "Cb-R!H_Cb-R!H", - group = + group = """ 1 *1 [Cb,Cbf] u0 {2,B} {3,B} {5,[S,B]} 2 *2 [Cb,Cbf] u0 {1,B} {4,B} {6,[S,B]} @@ -79,7 +79,7 @@ entry( index = 5, label = "Cb-indeneDe_Cb-indeneNde", - group = + group = """ 1 *1 Cb u0 {2,B} {3,S} {6,B} 2 *2 Cb u0 {1,B} {4,S} {7,B} @@ -95,7 +95,7 @@ entry( index = 6, label = "Cb-indeneNde_Cb-indene_De", - group = + group = """ 1 *2 Cb u0 {2,B} {3,S} {6,B} 2 *1 Cb u0 {1,B} {4,S} {7,B} @@ -111,7 +111,7 @@ entry( index = 7, label = "Cb-benzofuranNde_Cb-benzofuranDe", - group = + group = """ 1 *1 Cb u0 {2,B} {3,S} {6,B} 2 *2 Cb u0 {1,B} {4,S} {7,B} @@ -127,7 +127,7 @@ entry( index = 8, label = "Cb-R!H_Cb-H", - group = + group = """ 1 *1 [Cb,Cbf] u0 {2,B} {3,[S,B]} {5,B} 2 *2 [Cb,Cbf] u0 {1,B} {4,S} @@ -141,7 +141,7 @@ entry( index = 9, label = "Cb-C-cyclic_Cb-H", - group = + group = """ 1 *1 [Cb,Cbf] u0 {2,B} {3,B} {4,[S,B]} 2 *2 Cb u0 {1,B} {8,S} @@ -158,7 +158,7 @@ entry( index = 10, label = "Cbf-Cb-cyclic_Cb-H", - group = + group = """ 1 *1 Cbf u0 {2,B} {3,B} {4,B} 2 *2 Cb u0 {1,B} {8,S} @@ -175,7 +175,7 @@ entry( index = 11, label = "Cb-Cd_Cb-H", - group = + group = """ 1 *1 Cb u0 {2,B} {3,S} {5,B} 2 *2 Cb u0 {1,B} {4,S} @@ -189,7 +189,7 @@ entry( index = 12, label = "Cb-Cs_Cb-H", - group = + group = """ 1 *1 Cb u0 {2,B} {3,S} {5,B} 2 *2 Cb u0 {1,B} {4,S} @@ -203,7 +203,7 @@ entry( index = 13, label = "Cb-H_Cb", - group = + group = """ 1 *1 Cb u0 {2,B} {3,S} 2 *2 [Cb,Cbf] u0 {1,B} @@ -215,7 +215,7 @@ entry( index = 14, label = "Cb-H_Cb-R!H", - group = + group = """ 1 *1 Cb u0 {2,B} {3,S} 2 *2 [Cb,Cbf] u0 {1,B} {4,[S,B]} {5,B} @@ -229,7 +229,7 @@ entry( index = 15, label = "Cb-H_Cb-indeneNde", - group = + group = """ 1 Cb u0 {2,B} {4,S} 2 *2 Cb u0 {1,B} {3,B} {5,S} @@ -245,7 +245,7 @@ entry( index = 16, label = "Cb-H_Cbf-Cb", - group = + group = """ 1 *1 Cb u0 {2,B} {3,S} 2 *2 Cbf u0 {1,B} {4,B} {5,B} @@ -259,7 +259,7 @@ entry( index = 17, label = "Cb-H-Ortho_Cb-C", - group = + group = """ 1 *1 Cb u0 {2,B} {3,S} 2 *2 Cb u0 {1,B} {4,S} {5,B} @@ -273,7 +273,7 @@ entry( index = 18, label = "Cb-H_Cb-H", - group = + group = """ 1 *1 Cb u0 {2,B} {3,S} 2 *2 Cb u0 {1,B} {4,S} @@ -286,7 +286,7 @@ entry( index = 19, label = "Cb-H-Meta_Cb-H", - group = + group = """ 1 *1 Cb u0 {2,B} {6,S} 2 *2 Cb u0 {1,B} {3,B} {5,S} @@ -301,7 +301,7 @@ entry( index = 20, label = "Cb-H-Para_Cb-H", - group = + group = """ 1 *1 Cb u0 {2,B} {7,S} 2 *2 Cb u0 {1,B} {4,B} {6,S} @@ -317,7 +317,7 @@ entry( index = 21, label = "Cb-H_Cb-H_o_ketene", - group = + group = """ 1 *1 Cb u0 {2,B} {3,B} {4,S} 2 *2 Cb u0 {1,B} {5,S} @@ -334,7 +334,7 @@ entry( index = 22, label = "Cd_R", - group = + group = """ 1 *1 C u0 {2,D} 2 *2 R!H u0 {1,D} @@ -345,7 +345,7 @@ entry( index = 23, label = "Cdd_Od", - group = + group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 O2d u0 {1,D} @@ -357,7 +357,7 @@ entry( index = 24, label = "CO2", - group = + group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 O2d u0 {1,D} @@ -369,7 +369,7 @@ entry( index = 25, label = "Ck_O", - group = + group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 O2d u0 {1,D} @@ -381,7 +381,7 @@ entry( index = 26, label = "C=S_O", - group = + group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 O2d u0 {1,D} @@ -393,7 +393,7 @@ entry( index = 27, label = "Cdd_Od-N3d", - group = + group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 O2d u0 {1,D} @@ -405,7 +405,7 @@ entry( index = 28, label = "CO_O", - group = + group = """ 1 *1 CO u0 {2,D} 2 *2 O2d u0 {1,D} @@ -416,7 +416,7 @@ entry( index = 29, label = "CO-HH_O", - group = + group = """ 1 *1 CO u0 {2,D} {3,S} {4,S} 2 *2 O2d u0 {1,D} @@ -429,7 +429,7 @@ entry( index = 30, label = "CO-NdH_O", - group = + group = """ 1 *1 CO u0 {2,D} {3,S} {4,S} 2 *2 O2d u0 {1,D} @@ -442,7 +442,7 @@ entry( index = 31, label = "CO-CsH_O", - group = + group = """ 1 *1 CO u0 {2,D} {3,S} {4,S} 2 *2 O2d u0 {1,D} @@ -455,7 +455,7 @@ entry( index = 32, label = "CO-DeH_O", - group = + group = """ 1 *1 CO u0 {2,D} {3,S} {4,S} 2 *2 O2d u0 {1,D} @@ -468,7 +468,7 @@ entry( index = 33, label = "CO-CdH_O", - group = + group = """ 1 *1 CO u0 {2,D} {3,S} {4,S} 2 *2 O2d u0 {1,D} @@ -481,7 +481,7 @@ entry( index = 34, label = "CO-CtH_O", - group = + group = """ 1 *1 CO u0 {2,D} {3,S} {4,S} 2 *2 O2d u0 {1,D} @@ -494,7 +494,7 @@ entry( index = 35, label = "CO-NdNd_O", - group = + group = """ 1 *1 CO u0 {2,D} {3,S} {4,S} 2 *2 O2d u0 {1,D} @@ -507,7 +507,7 @@ entry( index = 36, label = "CO-CsCs_O", - group = + group = """ 1 *1 CO u0 {2,D} {3,S} {4,S} 2 *2 O2d u0 {1,D} @@ -520,7 +520,7 @@ entry( index = 37, label = "CO-DeNd_O", - group = + group = """ 1 *1 CO u0 {2,D} {3,S} {4,S} 2 *2 O2d u0 {1,D} @@ -533,7 +533,7 @@ entry( index = 38, label = "CO-CdCs_O", - group = + group = """ 1 *1 CO u0 {2,D} {3,S} {4,S} 2 *2 O2d u0 {1,D} @@ -546,7 +546,7 @@ entry( index = 39, label = "CO-CtCs_O", - group = + group = """ 1 *1 CO u0 {2,D} {3,S} {4,S} 2 *2 O2d u0 {1,D} @@ -559,7 +559,7 @@ entry( index = 40, label = "CO-DeDe_O", - group = + group = """ 1 *1 CO u0 {2,D} {3,S} {4,S} 2 *2 O2d u0 {1,D} @@ -572,7 +572,7 @@ entry( index = 41, label = "Cdd_Sd", - group = + group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 S2d u0 p2 {1,D} @@ -584,7 +584,7 @@ entry( index = 42, label = "Cdd-Sd_Sd", - group = + group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 S2d u0 p2 {1,D} @@ -596,7 +596,7 @@ entry( index = 43, label = "Cds_Cdd", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cdd u0 {1,D} @@ -609,7 +609,7 @@ entry( index = 44, label = "Cds_Ca", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cdd u0 {1,D} {5,D} @@ -623,7 +623,7 @@ entry( index = 45, label = "Cds-HH_Ca", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cdd u0 {1,D} {5,D} @@ -637,7 +637,7 @@ entry( index = 46, label = "Cds-CsH_Ca", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cdd u0 {1,D} {5,D} @@ -651,7 +651,7 @@ entry( index = 47, label = "Cds-CsCs_Ca", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cdd u0 {1,D} {5,D} @@ -665,7 +665,7 @@ entry( index = 48, label = "Cds-OneDeH_Ca", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cdd u0 {1,D} {5,D} @@ -679,7 +679,7 @@ entry( index = 49, label = "Cds-CtH_Ca", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cdd u0 {1,D} {5,D} @@ -693,7 +693,7 @@ entry( index = 50, label = "Cds-CbH_Ca", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cdd u0 {1,D} {5,D} @@ -707,7 +707,7 @@ entry( index = 51, label = "Cds-COH_Ca", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cdd u0 {1,D} {5,D} @@ -721,7 +721,7 @@ entry( index = 52, label = "Cds-CdH_Ca", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cdd u0 {1,D} {5,D} @@ -736,7 +736,7 @@ entry( index = 53, label = "Cds-C=SH_Ca", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cdd u0 {1,D} {5,D} @@ -750,7 +750,7 @@ entry( index = 54, label = "Cds-OneDeCs_Ca", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cdd u0 {1,D} {5,D} @@ -764,7 +764,7 @@ entry( index = 55, label = "Cds-CtCs_Ca", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cdd u0 {1,D} {5,D} @@ -778,7 +778,7 @@ entry( index = 56, label = "Cds-CbCs_Ca", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cdd u0 {1,D} {5,D} @@ -792,7 +792,7 @@ entry( index = 57, label = "Cds-COCs_Ca", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cdd u0 {1,D} {5,D} @@ -806,7 +806,7 @@ entry( index = 58, label = "Cds-CdCs_Ca", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cdd u0 {1,D} {5,D} @@ -821,7 +821,7 @@ entry( index = 59, label = "Cds-C=SCs_Ca", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cdd u0 {1,D} {5,D} @@ -835,7 +835,7 @@ entry( index = 60, label = "Cds-TwoDe_Ca", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cdd u0 {1,D} {5,D} @@ -849,7 +849,7 @@ entry( index = 61, label = "Cds-CtCt_Ca", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cdd u0 {1,D} {5,D} @@ -863,7 +863,7 @@ entry( index = 62, label = "Cds-CtCb_Ca", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cdd u0 {1,D} {5,D} @@ -877,7 +877,7 @@ entry( index = 63, label = "Cds-CtCO_Ca", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cdd u0 {1,D} {5,D} @@ -891,7 +891,7 @@ entry( index = 64, label = "Cds-CbCb_Ca", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cdd u0 {1,D} {5,D} @@ -905,7 +905,7 @@ entry( index = 65, label = "Cds-CbCO_Ca", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cdd u0 {1,D} {5,D} @@ -919,7 +919,7 @@ entry( index = 66, label = "Cds-COCO_Ca", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cdd u0 {1,D} {5,D} @@ -933,7 +933,7 @@ entry( index = 67, label = "Cds-CdCt_Ca", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cdd u0 {1,D} {5,D} @@ -948,7 +948,7 @@ entry( index = 68, label = "Cds-CdCb_Ca", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cdd u0 {1,D} {5,D} @@ -963,7 +963,7 @@ entry( index = 69, label = "Cds-CdCO_Ca", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cdd u0 {1,D} {5,D} @@ -978,7 +978,7 @@ entry( index = 70, label = "Cds-CtC=S_Ca", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cdd u0 {1,D} {5,D} @@ -992,7 +992,7 @@ entry( index = 71, label = "Cds-CbC=S_Ca", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cdd u0 {1,D} {5,D} @@ -1006,7 +1006,7 @@ entry( index = 72, label = "Cds-COC=S_Ca", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cdd u0 {1,D} {5,D} @@ -1020,7 +1020,7 @@ entry( index = 73, label = "Cds-CdCd_Ca", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cdd u0 {1,D} {5,D} @@ -1036,7 +1036,7 @@ entry( index = 74, label = "Cds-CdC=S_Ca", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cdd u0 {1,D} {5,D} @@ -1051,7 +1051,7 @@ entry( index = 75, label = "Cds-C=SC=S_Ca", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cdd u0 {1,D} {5,D} @@ -1065,7 +1065,7 @@ entry( index = 76, label = "Cds_Ck", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cdd u0 {1,D} {5,D} @@ -1079,7 +1079,7 @@ entry( index = 77, label = "Cds-HH_Ck", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cdd u0 {1,D} {5,D} @@ -1093,7 +1093,7 @@ entry( index = 78, label = "Cds-CsH_Ck", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cdd u0 {1,D} {5,D} @@ -1107,7 +1107,7 @@ entry( index = 79, label = "Cds-CsCs_Ck", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cdd u0 {1,D} {5,D} @@ -1121,7 +1121,7 @@ entry( index = 80, label = "Cds-OneDeH_Ck", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cdd u0 {1,D} {5,D} @@ -1135,7 +1135,7 @@ entry( index = 81, label = "Cds-OneDeCs_Ck", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cdd u0 {1,D} {5,D} @@ -1149,7 +1149,7 @@ entry( index = 82, label = "Cds-TwoDe_Ck", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cdd u0 {1,D} {5,D} @@ -1163,7 +1163,7 @@ entry( index = 83, label = "Cdd_Cds", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 Cdd u0 {1,D} @@ -1176,7 +1176,7 @@ entry( index = 84, label = "Ca_Cds", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 Cdd u0 {1,D} {5,D} @@ -1190,7 +1190,7 @@ entry( index = 85, label = "Ca_Cds-HH", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 Cdd u0 {1,D} {5,D} @@ -1204,7 +1204,7 @@ entry( index = 86, label = "Ca-Cdd_Cds-HH", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 Cdd u0 {1,D} {5,D} @@ -1218,7 +1218,7 @@ entry( index = 87, label = "Ca_Cds-CsH", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 Cdd u0 {1,D} {5,D} @@ -1232,7 +1232,7 @@ entry( index = 88, label = "Ca_Cds-CsCs", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 Cdd u0 {1,D} {5,D} @@ -1246,7 +1246,7 @@ entry( index = 89, label = "Ca_Cds-OneDeH", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 Cdd u0 {1,D} {5,D} @@ -1260,7 +1260,7 @@ entry( index = 90, label = "Ca_Cds-CtH", - group = + group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} @@ -1274,7 +1274,7 @@ entry( index = 91, label = "Ca_Cds-CbH", - group = + group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} @@ -1288,7 +1288,7 @@ entry( index = 92, label = "Ca_Cds-COH", - group = + group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} @@ -1302,7 +1302,7 @@ entry( index = 93, label = "Ca_Cds-CdH", - group = + group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} @@ -1317,7 +1317,7 @@ entry( index = 94, label = "Ca_Cds-C=SH", - group = + group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} @@ -1331,7 +1331,7 @@ entry( index = 95, label = "Ca_Cds-OneDeCs", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 Cdd u0 {1,D} {5,D} @@ -1345,7 +1345,7 @@ entry( index = 96, label = "Ca_Cds-CtCs", - group = + group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} @@ -1359,7 +1359,7 @@ entry( index = 97, label = "Ca_Cds-CbCs", - group = + group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} @@ -1373,7 +1373,7 @@ entry( index = 98, label = "Ca_Cds-COCs", - group = + group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} @@ -1387,7 +1387,7 @@ entry( index = 99, label = "Ca_Cds-CdCs", - group = + group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} @@ -1402,7 +1402,7 @@ entry( index = 100, label = "Ca_Cds-C=SCs", - group = + group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} @@ -1416,7 +1416,7 @@ entry( index = 101, label = "Ca_Cds-TwoDe", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 Cdd u0 {1,D} {5,D} @@ -1430,7 +1430,7 @@ entry( index = 102, label = "Ca_Cds-CtCt", - group = + group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} @@ -1444,7 +1444,7 @@ entry( index = 103, label = "Ca_Cds-CtCb", - group = + group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} @@ -1458,7 +1458,7 @@ entry( index = 104, label = "Ca_Cds-CtCO", - group = + group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} @@ -1472,7 +1472,7 @@ entry( index = 105, label = "Ca_Cds-CbCb", - group = + group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} @@ -1486,7 +1486,7 @@ entry( index = 106, label = "Ca_Cds-CbCO", - group = + group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} @@ -1500,7 +1500,7 @@ entry( index = 107, label = "Ca_Cds-COCO", - group = + group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} @@ -1514,7 +1514,7 @@ entry( index = 108, label = "Ca_Cds-CdCt", - group = + group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} @@ -1529,7 +1529,7 @@ entry( index = 109, label = "Ca_Cds-CdCb", - group = + group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} @@ -1544,7 +1544,7 @@ entry( index = 110, label = "Ca_Cds-CdCO", - group = + group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} @@ -1559,7 +1559,7 @@ entry( index = 111, label = "Ca_Cds-CtC=S", - group = + group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} @@ -1573,7 +1573,7 @@ entry( index = 112, label = "Ca_Cds-CbC=S", - group = + group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} @@ -1587,7 +1587,7 @@ entry( index = 113, label = "Ca_Cds-COC=S", - group = + group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} @@ -1601,7 +1601,7 @@ entry( index = 114, label = "Ca_Cds-CdCd", - group = + group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} @@ -1617,7 +1617,7 @@ entry( index = 115, label = "Ca_Cds-CdCdCdCdCd_cycle", - group = + group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} @@ -1635,7 +1635,7 @@ entry( index = 116, label = "Ca_Cds-CdC=S", - group = + group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} @@ -1650,7 +1650,7 @@ entry( index = 117, label = "Ca_Cds-C=SC=S", - group = + group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} @@ -1664,7 +1664,7 @@ entry( index = 118, label = "Ck_Cds", - group = + group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} @@ -1678,7 +1678,7 @@ entry( index = 119, label = "Ck_Cds-HH", - group = + group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} @@ -1692,7 +1692,7 @@ entry( index = 120, label = "Ck_Cds-CsH", - group = + group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} @@ -1706,7 +1706,7 @@ entry( index = 121, label = "Ck_Cds-CsCs", - group = + group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} @@ -1720,7 +1720,7 @@ entry( index = 122, label = "Ck_Cds-OneDeH", - group = + group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} @@ -1734,7 +1734,7 @@ entry( index = 123, label = "Ck_Cds-CtH", - group = + group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} @@ -1748,7 +1748,7 @@ entry( index = 124, label = "Ck_Cds-CbH", - group = + group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} @@ -1762,7 +1762,7 @@ entry( index = 125, label = "Ck_Cds-COH", - group = + group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} @@ -1776,7 +1776,7 @@ entry( index = 126, label = "Ck_Cds-CdH", - group = + group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} @@ -1791,7 +1791,7 @@ entry( index = 127, label = "Ck_Cds-C=SH", - group = + group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} @@ -1805,7 +1805,7 @@ entry( index = 128, label = "Ck_Cds-OneDeCs", - group = + group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} @@ -1819,7 +1819,7 @@ entry( index = 129, label = "Ck_Cds-CtCs", - group = + group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} @@ -1833,7 +1833,7 @@ entry( index = 130, label = "Ck_Cds-CbCs", - group = + group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} @@ -1847,7 +1847,7 @@ entry( index = 131, label = "Ck_Cds-COCs", - group = + group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} @@ -1861,7 +1861,7 @@ entry( index = 132, label = "Ck_Cds-CdCs", - group = + group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} @@ -1876,7 +1876,7 @@ entry( index = 133, label = "Ck_Cds-C=SCs", - group = + group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} @@ -1890,7 +1890,7 @@ entry( index = 134, label = "Ck_Cds-TwoDe", - group = + group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} @@ -1904,7 +1904,7 @@ entry( index = 135, label = "Ck_Cds-CtCt", - group = + group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} @@ -1918,7 +1918,7 @@ entry( index = 136, label = "Ck_Cds-CtCb", - group = + group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} @@ -1932,7 +1932,7 @@ entry( index = 137, label = "Ck_Cds-CtCO", - group = + group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} @@ -1946,7 +1946,7 @@ entry( index = 138, label = "Ck_Cds-CbCb", - group = + group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} @@ -1960,7 +1960,7 @@ entry( index = 139, label = "Ck_Cds-CbCO", - group = + group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} @@ -1974,7 +1974,7 @@ entry( index = 140, label = "Ck_Cds-COCO", - group = + group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} @@ -1988,7 +1988,7 @@ entry( index = 141, label = "Ck_Cds-CdCt", - group = + group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} @@ -2003,7 +2003,7 @@ entry( index = 142, label = "Ck_Cds-CdCb", - group = + group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} @@ -2018,7 +2018,7 @@ entry( index = 143, label = "Ck_Cds-CdCO", - group = + group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} @@ -2033,7 +2033,7 @@ entry( index = 144, label = "Ck_Cds-CtC=S", - group = + group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} @@ -2047,7 +2047,7 @@ entry( index = 145, label = "Ck_Cds-CbC=S", - group = + group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} @@ -2061,7 +2061,7 @@ entry( index = 146, label = "Ck_Cds-COC=S", - group = + group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} @@ -2075,7 +2075,7 @@ entry( index = 147, label = "Ck_Cds-CdCd", - group = + group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} @@ -2091,7 +2091,7 @@ entry( index = 148, label = "Ck_Cds-CdC=S", - group = + group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} @@ -2106,7 +2106,7 @@ entry( index = 149, label = "Ck_Cds-C=SC=S", - group = + group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} @@ -2120,7 +2120,7 @@ entry( index = 150, label = "Cdd_Cdd", - group = + group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cdd u0 {1,D} {4,D} @@ -2133,7 +2133,7 @@ entry( index = 151, label = "Ca_Ca", - group = + group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cdd u0 {1,D} {4,D} @@ -2146,7 +2146,7 @@ entry( index = 152, label = "Ca-Cb_Ca-Cb_cyc6", - group = + group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cdd u0 {1,D} {4,D} @@ -2161,7 +2161,7 @@ entry( index = 153, label = "Ck_Ck", - group = + group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cdd u0 {1,D} {4,D} @@ -2174,7 +2174,7 @@ entry( index = 154, label = "Ca_Ck", - group = + group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cdd u0 {1,D} {4,D} @@ -2187,7 +2187,7 @@ entry( index = 155, label = "Ck_Ca", - group = + group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cdd u0 {1,D} {4,D} @@ -2200,7 +2200,7 @@ entry( index = 156, label = "Cds_Sd", - group = + group = """ 1 *1 CS u0 {2,D} {3,S} {4,S} 2 *2 S2d u0 p2 {1,D} @@ -2213,7 +2213,7 @@ entry( index = 157, label = "Cds-HH_Sd", - group = + group = """ 1 *1 CS u0 {2,D} {3,S} {4,S} 2 *2 S2d u0 p2 {1,D} @@ -2226,7 +2226,7 @@ entry( index = 158, label = "Cds-CsH_Sd", - group = + group = """ 1 *1 CS u0 {2,D} {3,S} {4,S} 2 *2 S2d u0 p2 {1,D} @@ -2239,7 +2239,7 @@ entry( index = 159, label = "Cds-CsCs_Sd", - group = + group = """ 1 *1 CS u0 {2,D} {3,S} {4,S} 2 *2 S2d u0 p2 {1,D} @@ -2252,7 +2252,7 @@ entry( index = 160, label = "Cds-OsH_Sd", - group = + group = """ 1 *1 CS u0 {2,D} {3,S} {4,S} 2 *2 S2d u0 p2 {1,D} @@ -2265,7 +2265,7 @@ entry( index = 161, label = "Cds-OsCs_Sd", - group = + group = """ 1 *1 CS u0 {2,D} {3,S} {4,S} 2 *2 S2d u0 p2 {1,D} @@ -2278,7 +2278,7 @@ entry( index = 162, label = "Cds-SsH_Sd", - group = + group = """ 1 *1 CS u0 {2,D} {3,S} {4,S} 2 *2 S2d u0 p2 {1,D} @@ -2291,7 +2291,7 @@ entry( index = 163, label = "Cds-SsCs_Sd", - group = + group = """ 1 *1 CS u0 {2,D} {3,S} {4,S} 2 *2 S2d u0 p2 {1,D} @@ -2304,7 +2304,7 @@ entry( index = 164, label = "Cds-OneDeH_Sd", - group = + group = """ 1 *1 CS u0 {2,D} {3,S} {4,S} 2 *2 S2d u0 p2 {1,D} @@ -2317,7 +2317,7 @@ entry( index = 165, label = "Cds-CtH_Sd", - group = + group = """ 1 *1 CS u0 {2,D} {3,S} {4,S} 2 *2 S2d u0 p2 {1,D} @@ -2330,7 +2330,7 @@ entry( index = 166, label = "Cds-CbH_Sd", - group = + group = """ 1 *1 CS u0 {2,D} {3,S} {4,S} 2 *2 S2d u0 p2 {1,D} @@ -2343,7 +2343,7 @@ entry( index = 167, label = "Cds-COH_Sd", - group = + group = """ 1 *1 CS u0 {2,D} {3,S} {4,S} 2 *2 S2d u0 p2 {1,D} @@ -2356,7 +2356,7 @@ entry( index = 168, label = "Cds-CdH_Sd", - group = + group = """ 1 *1 CS u0 {2,D} {3,S} {4,S} 2 *2 S2d u0 p2 {1,D} @@ -2370,7 +2370,7 @@ entry( index = 169, label = "Cds-C=SH_Sd", - group = + group = """ 1 *1 CS u0 {2,D} {3,S} {4,S} 2 *2 S2d u0 p2 {1,D} @@ -2383,7 +2383,7 @@ entry( index = 170, label = "Cds-OneDeCs_Sd", - group = + group = """ 1 *1 CS u0 {2,D} {3,S} {4,S} 2 *2 S2d u0 p2 {1,D} @@ -2396,7 +2396,7 @@ entry( index = 171, label = "Cds-CtCs_Sd", - group = + group = """ 1 *1 CS u0 {2,D} {3,S} {4,S} 2 *2 S2d u0 p2 {1,D} @@ -2409,7 +2409,7 @@ entry( index = 172, label = "Cds-CbCs_Sd", - group = + group = """ 1 *1 CS u0 {2,D} {3,S} {4,S} 2 *2 S2d u0 p2 {1,D} @@ -2422,7 +2422,7 @@ entry( index = 173, label = "Cds-COCs_Sd", - group = + group = """ 1 *1 CS u0 {2,D} {3,S} {4,S} 2 *2 S2d u0 p2 {1,D} @@ -2435,7 +2435,7 @@ entry( index = 174, label = "Cds-CdCs_Sd", - group = + group = """ 1 *1 CS u0 {2,D} {3,S} {4,S} 2 *2 S2d u0 p2 {1,D} @@ -2449,7 +2449,7 @@ entry( index = 175, label = "Cds-C=SCs_Sd", - group = + group = """ 1 *1 CS u0 {2,D} {3,S} {4,S} 2 *2 S2d u0 p2 {1,D} @@ -2462,7 +2462,7 @@ entry( index = 176, label = "Cds-TwoDe_Sd", - group = + group = """ 1 *1 CS u0 {2,D} {3,S} {4,S} 2 *2 S2d u0 p2 {1,D} @@ -2475,7 +2475,7 @@ entry( index = 177, label = "Cds-CtCt_Sd", - group = + group = """ 1 *1 CS u0 {2,D} {3,S} {4,S} 2 *2 S2d u0 p2 {1,D} @@ -2488,7 +2488,7 @@ entry( index = 178, label = "Cds-CtCb_Sd", - group = + group = """ 1 *1 CS u0 {2,D} {3,S} {4,S} 2 *2 S2d u0 p2 {1,D} @@ -2501,7 +2501,7 @@ entry( index = 179, label = "Cds-CtCO_Sd", - group = + group = """ 1 *1 CS u0 {2,D} {3,S} {4,S} 2 *2 S2d u0 p2 {1,D} @@ -2514,7 +2514,7 @@ entry( index = 180, label = "Cds-CbCb_Sd", - group = + group = """ 1 *1 CS u0 {2,D} {3,S} {4,S} 2 *2 S2d u0 p2 {1,D} @@ -2527,7 +2527,7 @@ entry( index = 181, label = "Cds-CbCO_Sd", - group = + group = """ 1 *1 CS u0 {2,D} {3,S} {4,S} 2 *2 S2d u0 p2 {1,D} @@ -2540,7 +2540,7 @@ entry( index = 182, label = "Cds-COCO_Sd", - group = + group = """ 1 *1 CS u0 {2,D} {3,S} {4,S} 2 *2 S2d u0 p2 {1,D} @@ -2553,7 +2553,7 @@ entry( index = 183, label = "Cds-CdCt_Sd", - group = + group = """ 1 *1 CS u0 {2,D} {3,S} {4,S} 2 *2 S2d u0 p2 {1,D} @@ -2567,7 +2567,7 @@ entry( index = 184, label = "Cds-CdCb_Sd", - group = + group = """ 1 *1 CS u0 {2,D} {3,S} {4,S} 2 *2 S2d u0 p2 {1,D} @@ -2581,7 +2581,7 @@ entry( index = 185, label = "Cds-CdCO_Sd", - group = + group = """ 1 *1 CS u0 {2,D} {3,S} {4,S} 2 *2 S2d u0 p2 {1,D} @@ -2595,7 +2595,7 @@ entry( index = 186, label = "Cds-CtC=S_Sd", - group = + group = """ 1 *1 CS u0 {2,D} {3,S} {4,S} 2 *2 S2d u0 p2 {1,D} @@ -2608,7 +2608,7 @@ entry( index = 187, label = "Cds-CbC=S_Sd", - group = + group = """ 1 *1 CS u0 {2,D} {3,S} {4,S} 2 *2 S2d u0 p2 {1,D} @@ -2621,7 +2621,7 @@ entry( index = 188, label = "Cds-COC=S_Sd", - group = + group = """ 1 *1 CS u0 {2,D} {3,S} {4,S} 2 *2 S2d u0 p2 {1,D} @@ -2634,7 +2634,7 @@ entry( index = 189, label = "Cds-CdCd_Sd", - group = + group = """ 1 *1 CS u0 {2,D} {3,S} {4,S} 2 *2 S2d u0 p2 {1,D} @@ -2649,7 +2649,7 @@ entry( index = 190, label = "Cds-CdC=S_Sd", - group = + group = """ 1 *1 CS u0 {2,D} {3,S} {4,S} 2 *2 S2d u0 p2 {1,D} @@ -2663,7 +2663,7 @@ entry( index = 191, label = "Cds-C=SC=S_Sd", - group = + group = """ 1 *1 CS u0 {2,D} {3,S} {4,S} 2 *2 S2d u0 p2 {1,D} @@ -2676,7 +2676,7 @@ entry( index = 192, label = "Cds_Nd", - group = + group = """ 1 *1 Cd u0 {2,D} 2 *2 N u0 {1,D} @@ -2687,7 +2687,7 @@ entry( index = 193, label = "Cds_N3d", - group = + group = """ 1 *1 Cd u0 {2,D} 2 *2 N3d u0 {1,D} @@ -2698,7 +2698,7 @@ entry( index = 194, label = "Cds-HH_N3d", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 N3d u0 {1,D} @@ -2711,7 +2711,7 @@ entry( index = 195, label = "Cds-NonDeH_N3d", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 N3d u0 {1,D} @@ -2724,7 +2724,7 @@ entry( index = 196, label = "Cds-NonDe2_N3d", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 N3d u0 {1,D} @@ -2737,7 +2737,7 @@ entry( index = 197, label = "Cds_Cds", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -2752,7 +2752,7 @@ entry( index = 198, label = "Cds-HH_Cds", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -2767,7 +2767,7 @@ entry( index = 199, label = "Cds-HH_Cds-HH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -2782,7 +2782,7 @@ entry( index = 200, label = "Cds-HH_Cds-CsH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -2797,7 +2797,7 @@ entry( index = 201, label = "Cds-HH_Cds-Cs\O2s/H", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 Cd u0 {1,D} {5,S} {6,S} @@ -2813,7 +2813,7 @@ entry( index = 202, label = "Cds-HH_Cds-Cs\H3/H", - group = + group = """ 1 Cs u0 {2,S} {4,S} {5,S} {6,S} 2 *2 Cd u0 {1,S} {3,D} {7,S} @@ -2831,7 +2831,7 @@ entry( index = 203, label = "Cds-HH_Cds-CsCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -2846,7 +2846,7 @@ entry( index = 204, label = "Cds-HH_Cds-OsH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -2861,7 +2861,7 @@ entry( index = 205, label = "Cds-HH_Cds-OsCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -2876,7 +2876,7 @@ entry( index = 206, label = "Cds-HH_Cds-OsOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -2891,7 +2891,7 @@ entry( index = 207, label = "Cds-HH_Cds-SsH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -2906,7 +2906,7 @@ entry( index = 208, label = "Cds-HH_Cds-SsCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -2921,7 +2921,7 @@ entry( index = 209, label = "Cds-HH_Cds-SsOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -2936,7 +2936,7 @@ entry( index = 210, label = "Cds-HH_Cds-SsSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -2951,7 +2951,7 @@ entry( index = 211, label = "Cds-HH_Cds-OneDe", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -2966,7 +2966,7 @@ entry( index = 212, label = "Cds-HH_Cds-OneDeH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -2981,7 +2981,7 @@ entry( index = 213, label = "Cds-HH_Cds-CtH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -2996,7 +2996,7 @@ entry( index = 214, label = "Cds-HH_Cds-CbH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -3011,7 +3011,7 @@ entry( index = 215, label = "Cds-HH_Cds-COH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -3026,7 +3026,7 @@ entry( index = 216, label = "Cds-HH_Cds-(Cd-Cd-Cb)H", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {5,S} 2 *1 Cd u0 {1,D} {6,S} {7,S} @@ -3043,7 +3043,7 @@ entry( index = 217, label = "Cds-HH_Cds-CdH", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 Cd u0 {1,D} {5,S} {6,S} @@ -3059,7 +3059,7 @@ entry( index = 218, label = "Cds-HH_Cds-C=SH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -3074,7 +3074,7 @@ entry( index = 219, label = "Cds-HH_Cds-OneDeCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -3089,7 +3089,7 @@ entry( index = 220, label = "Cds-HH_Cds-CtCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -3104,7 +3104,7 @@ entry( index = 221, label = "Cds-HH_Cds-CbCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -3119,7 +3119,7 @@ entry( index = 222, label = "Cds-HH_Cds-COCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -3134,7 +3134,7 @@ entry( index = 223, label = "Cds-HH_Cds-CdCs", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 Cd u0 {1,D} {5,S} {6,S} @@ -3150,7 +3150,7 @@ entry( index = 224, label = "Cds-HH_Cds-C=SCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -3165,7 +3165,7 @@ entry( index = 225, label = "Cds-HH_Cds-OneDeOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -3180,7 +3180,7 @@ entry( index = 226, label = "Cds-HH_Cds-CtOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -3195,7 +3195,7 @@ entry( index = 227, label = "Cds-HH_Cds-CbOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -3210,7 +3210,7 @@ entry( index = 228, label = "Cds-HH_Cds-COOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -3225,7 +3225,7 @@ entry( index = 229, label = "Cds-HH_Cds-CdOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -3241,7 +3241,7 @@ entry( index = 230, label = "Cds-HH_Cds-C=SOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -3256,7 +3256,7 @@ entry( index = 231, label = "Cds-HH_Cds-OneDeSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -3271,7 +3271,7 @@ entry( index = 232, label = "Cds-HH_Cds-CtSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -3286,7 +3286,7 @@ entry( index = 233, label = "Cds-HH_Cds-CbSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -3301,7 +3301,7 @@ entry( index = 234, label = "Cds-HH_Cds-COSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -3316,7 +3316,7 @@ entry( index = 235, label = "Cds-HH_Cds-CdSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -3332,7 +3332,7 @@ entry( index = 236, label = "Cds-HH_Cds-C=SSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -3347,7 +3347,7 @@ entry( index = 237, label = "Cds-HH_Cds-TwoDe", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -3362,7 +3362,7 @@ entry( index = 238, label = "Cds-HH_Cds-CtCt", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -3377,7 +3377,7 @@ entry( index = 239, label = "Cds-HH_Cds-CtCb", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -3392,7 +3392,7 @@ entry( index = 240, label = "Cds-HH_Cds-CtCO", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -3407,7 +3407,7 @@ entry( index = 241, label = "Cds-HH_Cds-CbCb", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -3422,7 +3422,7 @@ entry( index = 242, label = "Cds-HH_Cds-CbCO", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -3437,7 +3437,7 @@ entry( index = 243, label = "Cds-HH_Cds-COCO", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -3452,7 +3452,7 @@ entry( index = 244, label = "Cds-HH_Cds-CdCt", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 Cd u0 {1,D} {5,S} {6,S} @@ -3468,7 +3468,7 @@ entry( index = 245, label = "Cds-HH_Cds-CdCb", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 Cd u0 {1,D} {5,S} {6,S} @@ -3484,7 +3484,7 @@ entry( index = 246, label = "Cds-HH_Cds-CdCbCbCdCdCd_cycle", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -3501,7 +3501,7 @@ entry( index = 247, label = "Cds-HH_Cds-CdCO", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 Cd u0 {1,D} {5,S} {6,S} @@ -3517,7 +3517,7 @@ entry( index = 248, label = "Cds-HH_Cds-CtC=S", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -3532,7 +3532,7 @@ entry( index = 249, label = "Cds-HH_Cds-CbC=S", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -3547,7 +3547,7 @@ entry( index = 250, label = "Cds-HH_Cds-COC=S", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -3562,7 +3562,7 @@ entry( index = 251, label = "Cds-HH_Cds-CdCd", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 Cd u0 {1,D} {5,S} {6,S} @@ -3579,7 +3579,7 @@ entry( index = 252, label = "Cds-HH_Cds-CdCd_cyc", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -3600,7 +3600,7 @@ entry( index = 253, label = "Cds-HH_Cds-CdC=S", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 Cd u0 {1,D} {5,S} {6,S} @@ -3616,7 +3616,7 @@ entry( index = 254, label = "Cds-HH_Cds-C=SC=S", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -3631,7 +3631,7 @@ entry( index = 255, label = "Cds-CsH_Cds", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -3646,7 +3646,7 @@ entry( index = 256, label = "Cds-CsH_Cds-HH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -3661,7 +3661,7 @@ entry( index = 257, label = "Cds-Cs\O2s/H_Cds-HH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -3677,7 +3677,7 @@ entry( index = 258, label = "Cds-CsH_Cds-CsH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -3692,7 +3692,7 @@ entry( index = 259, label = "Cds-CsH_Cds-(CsH-Cds-Cds)_cyc6", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -3709,7 +3709,7 @@ entry( index = 260, label = "Cds-CsH_Cds-CsCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -3724,7 +3724,7 @@ entry( index = 261, label = "Cds-CsH_Cds-OsH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -3739,7 +3739,7 @@ entry( index = 262, label = "Cds-CsH_Cds-OsCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -3754,7 +3754,7 @@ entry( index = 263, label = "Cds-CsH_Cds-OsOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -3769,7 +3769,7 @@ entry( index = 264, label = "Cds-CsH_Cds-SsH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -3784,7 +3784,7 @@ entry( index = 265, label = "Cds-CsH_Cds-SsCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -3799,7 +3799,7 @@ entry( index = 266, label = "Cds-CsH_Cds-SsOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -3814,7 +3814,7 @@ entry( index = 267, label = "Cds-CsH_Cds-SsSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -3829,7 +3829,7 @@ entry( index = 268, label = "Cds-CsH_Cds-OneDe", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -3844,7 +3844,7 @@ entry( index = 269, label = "Cds-CsH_Cds-OneDeH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -3859,7 +3859,7 @@ entry( index = 270, label = "Cds-CsH_Cds-CtH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -3874,7 +3874,7 @@ entry( index = 271, label = "Cds-CsH_Cds-CbH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -3889,7 +3889,7 @@ entry( index = 272, label = "Cds-CsH_Cds-COH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -3904,7 +3904,7 @@ entry( index = 273, label = "Cds-CsH_Cds-(Cd-Cd-Cd-Cd-Cd)H", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {7,S} 2 *1 Cd u0 {1,D} {8,S} {9,S} @@ -3923,7 +3923,7 @@ entry( index = 274, label = "Cds-CsH_Cds-(Cd-Cd-Cd)H", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {5,S} 2 *1 Cd u0 {1,D} {6,S} {7,S} @@ -3940,7 +3940,7 @@ entry( index = 275, label = "Cds-CsH_Cds-Cd(Cd)H", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 Cd u0 {1,D} {5,S} {6,S} @@ -3956,7 +3956,7 @@ entry( index = 276, label = "Cds-CsH_Cds-CdH", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 Cd u0 {1,D} {5,S} {6,S} @@ -3972,7 +3972,7 @@ entry( index = 277, label = "Cds-CsH_Cds-(CdsH-Cds)_cyc5", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {6,S} 2 *2 Cd u0 {1,D} {4,S} {7,S} @@ -3988,7 +3988,7 @@ entry( index = 278, label = "Cds-CsH_Cds-C=SH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -4003,7 +4003,7 @@ entry( index = 279, label = "Cds-CsH_Cds-OneDeCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -4018,7 +4018,7 @@ entry( index = 280, label = "Cds-CsH_Cds-CtCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -4033,7 +4033,7 @@ entry( index = 281, label = "Cds-CsH_Cds-CbCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -4048,7 +4048,7 @@ entry( index = 282, label = "Cds-CsH_Cds-COCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -4063,7 +4063,7 @@ entry( index = 283, label = "Cds-CsH_Cds-CdCs", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 Cd u0 {1,D} {5,S} {6,S} @@ -4079,7 +4079,7 @@ entry( index = 284, label = "Cds-CsH_Cds-C=SCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -4094,7 +4094,7 @@ entry( index = 285, label = "Cds-CsH_Cds-OneDeOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -4109,7 +4109,7 @@ entry( index = 286, label = "Cds-CsH_Cds-CtOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -4124,7 +4124,7 @@ entry( index = 287, label = "Cds-CsH_Cds-CbOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -4139,7 +4139,7 @@ entry( index = 288, label = "Cds-CsH_Cds-COOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -4154,7 +4154,7 @@ entry( index = 289, label = "Cds-CsH_Cds-CdOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -4170,7 +4170,7 @@ entry( index = 290, label = "Cds-CsH_Cds-C=SOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -4185,7 +4185,7 @@ entry( index = 291, label = "Cds-CsH_Cds-OneDeSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -4200,7 +4200,7 @@ entry( index = 292, label = "Cds-CsH_Cds-CtSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -4215,7 +4215,7 @@ entry( index = 293, label = "Cds-CsH_Cds-CbSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -4230,7 +4230,7 @@ entry( index = 294, label = "Cds-CsH_Cds-COSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -4245,7 +4245,7 @@ entry( index = 295, label = "Cds-CsH_Cds-CdSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -4261,7 +4261,7 @@ entry( index = 296, label = "Cds-CsH_Cds-C=SSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -4276,7 +4276,7 @@ entry( index = 297, label = "Cds-CsH_Cds-TwoDe", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -4291,7 +4291,7 @@ entry( index = 298, label = "Cds-CsH_Cds-CtCt", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -4306,7 +4306,7 @@ entry( index = 299, label = "Cds-CsH_Cds-CtCb", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -4321,7 +4321,7 @@ entry( index = 300, label = "Cds-CsH_Cds-CtCO", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -4336,7 +4336,7 @@ entry( index = 301, label = "Cds-CsH_Cds-CbCb", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -4351,7 +4351,7 @@ entry( index = 302, label = "Cds-CsH_Cds-CbCO", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -4366,7 +4366,7 @@ entry( index = 303, label = "Cds-CsH_Cds-COCO", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -4381,7 +4381,7 @@ entry( index = 304, label = "Cds-CsH_Cds-CdCt", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 Cd u0 {1,D} {5,S} {6,S} @@ -4397,7 +4397,7 @@ entry( index = 305, label = "Cds-CsH_Cds-CdCb", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 Cd u0 {1,D} {5,S} {6,S} @@ -4413,7 +4413,7 @@ entry( index = 306, label = "Cds-CsH_Cds-CdCO", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 Cd u0 {1,D} {5,S} {6,S} @@ -4429,7 +4429,7 @@ entry( index = 307, label = "Cds-CsH_Cds-CtC=S", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -4444,7 +4444,7 @@ entry( index = 308, label = "Cds-CsH_Cds-CbC=S", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -4459,7 +4459,7 @@ entry( index = 309, label = "Cds-CsH_Cds-COC=S", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -4474,7 +4474,7 @@ entry( index = 310, label = "Cds-CsH_Cds-CdCd", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 Cd u0 {1,D} {5,S} {6,S} @@ -4491,7 +4491,7 @@ entry( index = 311, label = "Cds-CsH_Cds-CdC=S", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 Cd u0 {1,D} {5,S} {6,S} @@ -4507,7 +4507,7 @@ entry( index = 312, label = "Cds-CsH_Cds-C=SC=S", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -4522,7 +4522,7 @@ entry( index = 313, label = "Cds-CsCs_Cds", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -4537,7 +4537,7 @@ entry( index = 314, label = "Cds-CsCs_Cds-HH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -4552,7 +4552,7 @@ entry( index = 315, label = "Cds-CsCs_Cds-CsH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -4567,7 +4567,7 @@ entry( index = 316, label = "Cds-CsCs_Cds-CsCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -4582,7 +4582,7 @@ entry( index = 317, label = "Cds-CsCs_Cds-OsH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -4597,7 +4597,7 @@ entry( index = 318, label = "Cds-CsCs_Cds-OsCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -4612,7 +4612,7 @@ entry( index = 319, label = "Cds-CsCs_Cds-OsOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -4627,7 +4627,7 @@ entry( index = 320, label = "Cds-CsCs_Cds-SsH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -4642,7 +4642,7 @@ entry( index = 321, label = "Cds-CsCs_Cds-SsCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -4657,7 +4657,7 @@ entry( index = 322, label = "Cds-CsCs_Cds-SsOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -4672,7 +4672,7 @@ entry( index = 323, label = "Cds-CsCs_Cds-SsSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -4687,7 +4687,7 @@ entry( index = 324, label = "Cds-CsCs_Cds-OneDe", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -4702,7 +4702,7 @@ entry( index = 325, label = "Cds-CsCs_Cds-OneDeH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -4717,7 +4717,7 @@ entry( index = 326, label = "Cds-CsCs_Cds-CtH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -4732,7 +4732,7 @@ entry( index = 327, label = "Cds-CsCs_Cds-CbH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -4747,7 +4747,7 @@ entry( index = 328, label = "Cds-CsCs_Cds-COH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -4762,7 +4762,7 @@ entry( index = 329, label = "Cds-CsCs_Cds-CdH", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 Cd u0 {1,D} {5,S} {6,S} @@ -4778,7 +4778,7 @@ entry( index = 330, label = "Cds-CsCs_Cds-C=SH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -4793,7 +4793,7 @@ entry( index = 331, label = "Cds-CsCs_Cds-OneDeCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -4808,7 +4808,7 @@ entry( index = 332, label = "Cds-CsCs_Cds-CtCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -4823,7 +4823,7 @@ entry( index = 333, label = "Cds-CsCs_Cds-CbCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -4838,7 +4838,7 @@ entry( index = 334, label = "Cds-CsCs_Cds-COCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -4853,7 +4853,7 @@ entry( index = 335, label = "Cds-CsCs_Cds-CdCs", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 Cd u0 {1,D} {5,S} {6,S} @@ -4869,7 +4869,7 @@ entry( index = 336, label = "Cds-CsCs_Cds-C=SCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -4884,7 +4884,7 @@ entry( index = 337, label = "Cds-CsCs_Cds-OneDeOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -4899,7 +4899,7 @@ entry( index = 338, label = "Cds-CsCs_Cds-CtOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -4914,7 +4914,7 @@ entry( index = 339, label = "Cds-CsCs_Cds-CbOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -4929,7 +4929,7 @@ entry( index = 340, label = "Cds-CsCs_Cds-COOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -4944,7 +4944,7 @@ entry( index = 341, label = "Cds-CsCs_Cds-CdOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -4960,7 +4960,7 @@ entry( index = 342, label = "Cds-CsCs_Cds-C=SOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -4975,7 +4975,7 @@ entry( index = 343, label = "Cds-CsCs_Cds-OneDeSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -4990,7 +4990,7 @@ entry( index = 344, label = "Cds-CsCs_Cds-CtSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -5005,7 +5005,7 @@ entry( index = 345, label = "Cds-CsCs_Cds-CbSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -5020,7 +5020,7 @@ entry( index = 346, label = "Cds-CsCs_Cds-COSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -5035,7 +5035,7 @@ entry( index = 347, label = "Cds-CsCs_Cds-CdSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -5051,7 +5051,7 @@ entry( index = 348, label = "Cds-CsCs_Cds-C=SSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -5066,7 +5066,7 @@ entry( index = 349, label = "Cds-CsCs_Cds-TwoDe", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -5081,7 +5081,7 @@ entry( index = 350, label = "Cds-CsCs_Cds-CtCt", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -5096,7 +5096,7 @@ entry( index = 351, label = "Cds-CsCs_Cds-CtCb", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -5111,7 +5111,7 @@ entry( index = 352, label = "Cds-CsCs_Cds-CtCO", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -5126,7 +5126,7 @@ entry( index = 353, label = "Cds-CsCs_Cds-CbCb", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -5141,7 +5141,7 @@ entry( index = 354, label = "Cds-CsCs_Cds-CbCO", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -5156,7 +5156,7 @@ entry( index = 355, label = "Cds-CsCs_Cds-COCO", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -5171,7 +5171,7 @@ entry( index = 356, label = "Cds-CsCs_Cds-CdCt", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 Cd u0 {1,D} {5,S} {6,S} @@ -5187,7 +5187,7 @@ entry( index = 357, label = "Cds-CsCs_Cds-CdCb", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 Cd u0 {1,D} {5,S} {6,S} @@ -5203,7 +5203,7 @@ entry( index = 358, label = "Cds-CsCs_Cds-CdCO", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 Cd u0 {1,D} {5,S} {6,S} @@ -5219,7 +5219,7 @@ entry( index = 359, label = "Cds-CsCs_Cds-CtC=S", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -5234,7 +5234,7 @@ entry( index = 360, label = "Cds-CsCs_Cds-CbC=S", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -5249,7 +5249,7 @@ entry( index = 361, label = "Cds-CsCs_Cds-COC=S", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -5264,7 +5264,7 @@ entry( index = 362, label = "Cds-CsCs_Cds-(Cd-Cd-Cd)Cd", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {5,S} 2 *1 Cd u0 {1,D} {6,S} {7,S} @@ -5281,7 +5281,7 @@ entry( index = 363, label = "Cds-CsCs_Cds-CdCd", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 Cd u0 {1,D} {5,S} {6,S} @@ -5298,7 +5298,7 @@ entry( index = 364, label = "Cds-CsCs_Cds-CdC=S", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 Cd u0 {1,D} {5,S} {6,S} @@ -5314,7 +5314,7 @@ entry( index = 365, label = "Cds-CsCs_Cds-C=SC=S", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -5329,7 +5329,7 @@ entry( index = 366, label = "Cds-SsH_Cds", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -5344,7 +5344,7 @@ entry( index = 367, label = "Cds-SsCs_Cds", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -5359,7 +5359,7 @@ entry( index = 368, label = "Cds-SsSs_Cds", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -5374,7 +5374,7 @@ entry( index = 369, label = "Cds-N3sH_Cds", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -5389,7 +5389,7 @@ entry( index = 370, label = "Cds-OsH_Cds", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -5404,7 +5404,7 @@ entry( index = 371, label = "Cds-OsH_Cds-CsH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -5419,7 +5419,7 @@ entry( index = 372, label = "Cds-OsCs_Cds", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -5434,7 +5434,7 @@ entry( index = 373, label = "Cds-OsOs_Cds", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -5449,7 +5449,7 @@ entry( index = 374, label = "Cds-OsSs_Cds", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -5464,7 +5464,7 @@ entry( index = 375, label = "Cds-OneDe_Cds", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -5479,7 +5479,7 @@ entry( index = 376, label = "Cds-OneDeH_Cds", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -5494,7 +5494,7 @@ entry( index = 377, label = "Cds-CtH_Cds", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -5509,7 +5509,7 @@ entry( index = 378, label = "Cds-CtH_Cds-HH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -5524,7 +5524,7 @@ entry( index = 379, label = "Cds-CtH_Cds-CsH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -5539,7 +5539,7 @@ entry( index = 380, label = "Cds-CtH_Cds-CsCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -5554,7 +5554,7 @@ entry( index = 381, label = "Cds-CtH_Cds-OsH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -5569,7 +5569,7 @@ entry( index = 382, label = "Cds-CtH_Cds-OsCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -5584,7 +5584,7 @@ entry( index = 383, label = "Cds-CtH_Cds-OsOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -5599,7 +5599,7 @@ entry( index = 384, label = "Cds-CtH_Cds-SsH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -5614,7 +5614,7 @@ entry( index = 385, label = "Cds-CtH_Cds-SsCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -5629,7 +5629,7 @@ entry( index = 386, label = "Cds-CtH_Cds-SsOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -5644,7 +5644,7 @@ entry( index = 387, label = "Cds-CtH_Cds-SsSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -5659,7 +5659,7 @@ entry( index = 388, label = "Cds-CtH_Cds-OneDe", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -5674,7 +5674,7 @@ entry( index = 389, label = "Cds-CtH_Cds-OneDeH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -5689,7 +5689,7 @@ entry( index = 390, label = "Cds-CtH_Cds-CtH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -5704,7 +5704,7 @@ entry( index = 391, label = "Cds-CtH_Cds-CbH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -5719,7 +5719,7 @@ entry( index = 392, label = "Cds-CtH_Cds-COH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -5734,7 +5734,7 @@ entry( index = 393, label = "Cds-CtH_Cds-CdH", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 Cd u0 {1,D} {5,S} {6,S} @@ -5750,7 +5750,7 @@ entry( index = 394, label = "Cds-CtH_Cds-C=SH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -5765,7 +5765,7 @@ entry( index = 395, label = "Cds-CtH_Cds-OneDeCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -5780,7 +5780,7 @@ entry( index = 396, label = "Cds-CtH_Cds-CtCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -5795,7 +5795,7 @@ entry( index = 397, label = "Cds-CtH_Cds-CbCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -5810,7 +5810,7 @@ entry( index = 398, label = "Cds-CtH_Cds-COCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -5825,7 +5825,7 @@ entry( index = 399, label = "Cds-CtH_Cds-CdCs", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 Cd u0 {1,D} {5,S} {6,S} @@ -5841,7 +5841,7 @@ entry( index = 400, label = "Cds-CtH_Cds-C=SCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -5856,7 +5856,7 @@ entry( index = 401, label = "Cds-CtH_Cds-OneDeOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -5871,7 +5871,7 @@ entry( index = 402, label = "Cds-CtH_Cds-CtOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -5886,7 +5886,7 @@ entry( index = 403, label = "Cds-CtH_Cds-CbOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -5901,7 +5901,7 @@ entry( index = 404, label = "Cds-CtH_Cds-COOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -5916,7 +5916,7 @@ entry( index = 405, label = "Cds-CtH_Cds-CdOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -5932,7 +5932,7 @@ entry( index = 406, label = "Cds-CtH_Cds-C=SOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -5947,7 +5947,7 @@ entry( index = 407, label = "Cds-CtH_Cds-OneDeSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -5962,7 +5962,7 @@ entry( index = 408, label = "Cds-CtH_Cds-CtSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -5977,7 +5977,7 @@ entry( index = 409, label = "Cds-CtH_Cds-CbSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -5992,7 +5992,7 @@ entry( index = 410, label = "Cds-CtH_Cds-COSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -6007,7 +6007,7 @@ entry( index = 411, label = "Cds-CtH_Cds-CdSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -6023,7 +6023,7 @@ entry( index = 412, label = "Cds-CtH_Cds-C=SSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -6038,7 +6038,7 @@ entry( index = 413, label = "Cds-CtH_Cds-TwoDe", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -6053,7 +6053,7 @@ entry( index = 414, label = "Cds-CtH_Cds-CtCt", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -6068,7 +6068,7 @@ entry( index = 415, label = "Cds-CtH_Cds-CtCb", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -6083,7 +6083,7 @@ entry( index = 416, label = "Cds-CtH_Cds-CtCO", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -6098,7 +6098,7 @@ entry( index = 417, label = "Cds-CtH_Cds-CbCb", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -6113,7 +6113,7 @@ entry( index = 418, label = "Cds-CtH_Cds-CbCO", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -6128,7 +6128,7 @@ entry( index = 419, label = "Cds-CtH_Cds-COCO", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -6143,7 +6143,7 @@ entry( index = 420, label = "Cds-CtH_Cds-CdCt", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 Cd u0 {1,D} {5,S} {6,S} @@ -6159,7 +6159,7 @@ entry( index = 421, label = "Cds-CtH_Cds-CdCb", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 Cd u0 {1,D} {5,S} {6,S} @@ -6175,7 +6175,7 @@ entry( index = 422, label = "Cds-CtH_Cds-CdCO", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 Cd u0 {1,D} {5,S} {6,S} @@ -6191,7 +6191,7 @@ entry( index = 423, label = "Cds-CtH_Cds-CtC=S", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -6206,7 +6206,7 @@ entry( index = 424, label = "Cds-CtH_Cds-CbC=S", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -6221,7 +6221,7 @@ entry( index = 425, label = "Cds-CtH_Cds-COC=S", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -6236,7 +6236,7 @@ entry( index = 426, label = "Cds-CtH_Cds-CdCd", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 Cd u0 {1,D} {5,S} {6,S} @@ -6253,7 +6253,7 @@ entry( index = 427, label = "Cds-CtH_Cds-CdC=S", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 Cd u0 {1,D} {5,S} {6,S} @@ -6269,7 +6269,7 @@ entry( index = 428, label = "Cds-CtH_Cds-C=SC=S", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -6284,7 +6284,7 @@ entry( index = 429, label = "Cds-CbH_Cds", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -6299,7 +6299,7 @@ entry( index = 430, label = "Cds-CbH_Cds-HH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -6314,7 +6314,7 @@ entry( index = 431, label = "Cds-CbH_Cds-CsH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -6329,7 +6329,7 @@ entry( index = 432, label = "Cds-CbH_Cds-CsCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -6344,7 +6344,7 @@ entry( index = 433, label = "Cds-CbH_Cds-OsH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -6359,7 +6359,7 @@ entry( index = 434, label = "Cds-CbH_Cds-OsCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -6374,7 +6374,7 @@ entry( index = 435, label = "Cds-CbH_Cds-OsOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -6389,7 +6389,7 @@ entry( index = 436, label = "Cds-CbH_Cds-SsH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -6404,7 +6404,7 @@ entry( index = 437, label = "Cds-CbH_Cds-SsCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -6419,7 +6419,7 @@ entry( index = 438, label = "Cds-CbH_Cds-SsOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -6434,7 +6434,7 @@ entry( index = 439, label = "Cds-CbH_Cds-SsSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -6449,7 +6449,7 @@ entry( index = 440, label = "Cds-CbH_Cds-OneDe", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -6464,7 +6464,7 @@ entry( index = 441, label = "Cds-CbH_Cds-OneDeH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -6479,7 +6479,7 @@ entry( index = 442, label = "Cds-CbH_Cds-CtH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -6494,7 +6494,7 @@ entry( index = 443, label = "Cds-CbH_Cds-CbH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -6509,7 +6509,7 @@ entry( index = 444, label = "Cds-CbH_Cds-COH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -6524,7 +6524,7 @@ entry( index = 445, label = "Cds-CbH_Cds-CdH", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 Cd u0 {1,D} {5,S} {6,S} @@ -6540,7 +6540,7 @@ entry( index = 446, label = "Cds-CbH_Cds-Cd(CdCb)H", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {5,S} 2 *1 Cd u0 {1,D} {6,S} {7,S} @@ -6557,7 +6557,7 @@ entry( index = 447, label = "Cds-CbH_Cds-C=SH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -6572,7 +6572,7 @@ entry( index = 448, label = "Cds-CbH_Cds-OneDeCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -6587,7 +6587,7 @@ entry( index = 449, label = "Cds-CbH_Cds-CtCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -6602,7 +6602,7 @@ entry( index = 450, label = "Cds-CbH_Cds-CbCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -6617,7 +6617,7 @@ entry( index = 451, label = "Cds-CbH_Cds-COCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -6632,7 +6632,7 @@ entry( index = 452, label = "Cds-CbH_Cds-CdCs", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 Cd u0 {1,D} {5,S} {6,S} @@ -6648,7 +6648,7 @@ entry( index = 453, label = "Cds-CbH_Cds-C=SCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -6663,7 +6663,7 @@ entry( index = 454, label = "Cds-CbH_Cds-OneDeOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -6678,7 +6678,7 @@ entry( index = 455, label = "Cds-CbH_Cds-CtOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -6693,7 +6693,7 @@ entry( index = 456, label = "Cds-CbH_Cds-CbOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -6708,7 +6708,7 @@ entry( index = 457, label = "Cds-CbH_Cds-COOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -6723,7 +6723,7 @@ entry( index = 458, label = "Cds-CbH_Cds-CdOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -6739,7 +6739,7 @@ entry( index = 459, label = "Cds-CbH_Cds-C=SOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -6754,7 +6754,7 @@ entry( index = 460, label = "Cds-CbH_Cds-OneDeSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -6769,7 +6769,7 @@ entry( index = 461, label = "Cds-CbH_Cds-CtSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -6784,7 +6784,7 @@ entry( index = 462, label = "Cds-CbH_Cds-CbSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -6799,7 +6799,7 @@ entry( index = 463, label = "Cds-CbH_Cds-COSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -6814,7 +6814,7 @@ entry( index = 464, label = "Cds-CbH_Cds-CdSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -6830,7 +6830,7 @@ entry( index = 465, label = "Cds-CbH_Cds-C=SSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -6845,7 +6845,7 @@ entry( index = 466, label = "Cds-CbH_Cds-TwoDe", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -6860,7 +6860,7 @@ entry( index = 467, label = "Cds-CbH_Cds-CtCt", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -6875,7 +6875,7 @@ entry( index = 468, label = "Cds-CbH_Cds-CtCb", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -6890,7 +6890,7 @@ entry( index = 469, label = "Cds-CbH_Cds-CtCO", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -6905,7 +6905,7 @@ entry( index = 470, label = "Cds-CbH_Cds-CbCb", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -6920,7 +6920,7 @@ entry( index = 471, label = "Cds-CbH_Cds-CbCO", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -6935,7 +6935,7 @@ entry( index = 472, label = "Cds-CbH_Cds-COCO", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -6950,7 +6950,7 @@ entry( index = 473, label = "Cds-CbH_Cds-CdCt", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 Cd u0 {1,D} {5,S} {6,S} @@ -6966,7 +6966,7 @@ entry( index = 474, label = "Cds-CbH_Cds-CdCb", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 Cd u0 {1,D} {5,S} {6,S} @@ -6982,7 +6982,7 @@ entry( index = 475, label = "Cds-CbH_Cds-CdCO", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 Cd u0 {1,D} {5,S} {6,S} @@ -6998,7 +6998,7 @@ entry( index = 476, label = "Cds-CbH_Cds-CtC=S", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -7013,7 +7013,7 @@ entry( index = 477, label = "Cds-CbH_Cds-CbC=S", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -7028,7 +7028,7 @@ entry( index = 478, label = "Cds-CbH_Cds-COC=S", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -7043,7 +7043,7 @@ entry( index = 479, label = "Cds-CbH_Cds-CdCd", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 Cd u0 {1,D} {5,S} {6,S} @@ -7060,7 +7060,7 @@ entry( index = 480, label = "Cds-CbH_Cds-CdC=S", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 Cd u0 {1,D} {5,S} {6,S} @@ -7076,7 +7076,7 @@ entry( index = 481, label = "Cds-CbH_Cds-C=SC=S", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -7091,7 +7091,7 @@ entry( index = 482, label = "Cds-COH_Cds", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -7106,7 +7106,7 @@ entry( index = 483, label = "Cds-CdH_Cds", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -7122,7 +7122,7 @@ entry( index = 484, label = "Cds-CdH_Cds-HH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -7138,7 +7138,7 @@ entry( index = 485, label = "Cds-CdH_Cds-CsH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -7154,7 +7154,7 @@ entry( index = 486, label = "Cds-CdH_Cds-(CsH-Cs-Cds)_cyc6", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {7,S} 2 *2 Cd u0 {1,D} {4,S} {8,S} @@ -7171,7 +7171,7 @@ entry( index = 487, label = "Cds-CdH_Cds-(CsH-Cds)_cyc5", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {6,S} 2 *2 Cd u0 {1,D} {4,S} {7,S} @@ -7187,7 +7187,7 @@ entry( index = 488, label = "Cds-CdH_Cds-CsCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -7203,7 +7203,7 @@ entry( index = 489, label = "Cds-CdH_Cds-OsH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -7219,7 +7219,7 @@ entry( index = 490, label = "Cds-CdH_Cds-OsCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -7235,7 +7235,7 @@ entry( index = 491, label = "Cds-CdH_Cds-OsOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -7251,7 +7251,7 @@ entry( index = 492, label = "Cds-CdH_Cds-SsH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -7267,7 +7267,7 @@ entry( index = 493, label = "Cds-CdH_Cds-SsCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -7283,7 +7283,7 @@ entry( index = 494, label = "Cds-CdH_Cds-SsOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -7299,7 +7299,7 @@ entry( index = 495, label = "Cds-CdH_Cds-SsSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -7315,7 +7315,7 @@ entry( index = 496, label = "Cds-CdH_Cds-OneDe", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -7331,7 +7331,7 @@ entry( index = 497, label = "Cds-CdH_Cds-OneDeH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -7347,7 +7347,7 @@ entry( index = 498, label = "Cds-CdH_Cds-CtH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -7363,7 +7363,7 @@ entry( index = 499, label = "Cds-CdH_Cds-CbH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -7379,7 +7379,7 @@ entry( index = 500, label = "Cds(CdCb)-CdH_Cds-CbH_cycle", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {7,S} 2 *2 Cd u0 {1,D} {4,S} {8,S} @@ -7396,7 +7396,7 @@ entry( index = 501, label = "Cds-CdH_Cds-Cb(Cb)H_cycle", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {6,S} 2 *2 Cd u0 {1,D} {4,S} {7,S} @@ -7413,7 +7413,7 @@ entry( index = 502, label = "Cds-CdH_Cds-COH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -7429,7 +7429,7 @@ entry( index = 503, label = "Cds-CdH_Cds-CdH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {5,S} 2 *2 Cd u0 {1,D} {4,S} {6,S} @@ -7446,7 +7446,7 @@ entry( index = 504, label = "Cds-CdH_Cds-CdH_cyc5_1", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {6,S} 2 *1 Cd u0 {1,D} {4,S} {7,S} @@ -7463,7 +7463,7 @@ entry( index = 505, label = "Cds-CdH_Cds-CdH_cyc5_2", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {6,S} 2 *2 Cd u0 {1,D} {4,S} {7,S} @@ -7480,7 +7480,7 @@ entry( index = 506, label = "Cds-CdH_Cds-C=SH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -7496,7 +7496,7 @@ entry( index = 507, label = "Cds-CdH_Cds-OneDeCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -7512,7 +7512,7 @@ entry( index = 508, label = "Cds-CdH_Cds-CtCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -7528,7 +7528,7 @@ entry( index = 509, label = "Cds-CdH_Cds-CbCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -7544,7 +7544,7 @@ entry( index = 510, label = "Cds-CdH_Cds-COCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -7560,7 +7560,7 @@ entry( index = 511, label = "Cds-CdH_Cds-CdCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {5,S} 2 *2 Cd u0 {1,D} {4,S} {6,S} @@ -7577,7 +7577,7 @@ entry( index = 512, label = "Cds-CdH_Cds-C=SCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -7593,7 +7593,7 @@ entry( index = 513, label = "Cds-CdH_Cds-OneDeOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -7609,7 +7609,7 @@ entry( index = 514, label = "Cds-CdH_Cds-CtOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -7625,7 +7625,7 @@ entry( index = 515, label = "Cds-CdH_Cds-CbOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -7641,7 +7641,7 @@ entry( index = 516, label = "Cds-CdH_Cds-COOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -7657,7 +7657,7 @@ entry( index = 517, label = "Cds-CdH_Cds-CdOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -7674,7 +7674,7 @@ entry( index = 518, label = "Cds-CdH_Cds-C=SOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -7690,7 +7690,7 @@ entry( index = 519, label = "Cds-CdH_Cds-OneDeSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -7706,7 +7706,7 @@ entry( index = 520, label = "Cds-CdH_Cds-CtSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -7722,7 +7722,7 @@ entry( index = 521, label = "Cds-CdH_Cds-CbSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -7738,7 +7738,7 @@ entry( index = 522, label = "Cds-CdH_Cds-COSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -7754,7 +7754,7 @@ entry( index = 523, label = "Cds-CdH_Cds-CdSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -7771,7 +7771,7 @@ entry( index = 524, label = "Cds-CdH_Cds-C=SSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -7787,7 +7787,7 @@ entry( index = 525, label = "Cds-CdH_Cds-TwoDe", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -7803,7 +7803,7 @@ entry( index = 526, label = "Cds-CdH_Cds-CtCt", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -7819,7 +7819,7 @@ entry( index = 527, label = "Cds-CdH_Cds-CtCb", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -7835,7 +7835,7 @@ entry( index = 528, label = "Cds-CdH_Cds-CtCO", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -7851,7 +7851,7 @@ entry( index = 529, label = "Cds-CdH_Cds-CbCb", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -7867,7 +7867,7 @@ entry( index = 530, label = "Cds-CdH_Cds-CbCO", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -7883,7 +7883,7 @@ entry( index = 531, label = "Cds-CdH_Cds-COCO", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -7899,7 +7899,7 @@ entry( index = 532, label = "Cds-CdH_Cds-CdCt", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {5,S} 2 *2 Cd u0 {1,D} {4,S} {6,S} @@ -7916,7 +7916,7 @@ entry( index = 533, label = "Cds-CdH_Cds-CdCb", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {5,S} 2 *2 Cd u0 {1,D} {4,S} {6,S} @@ -7933,7 +7933,7 @@ entry( index = 534, label = "Cds-CdH_Cds-CdCO", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {5,S} 2 *2 Cd u0 {1,D} {4,S} {6,S} @@ -7950,7 +7950,7 @@ entry( index = 535, label = "Cds-CdH_Cds-CtC=S", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -7966,7 +7966,7 @@ entry( index = 536, label = "Cds-CdH_Cds-CbC=S", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -7982,7 +7982,7 @@ entry( index = 537, label = "Cds-CdH_Cds-COC=S", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -7998,7 +7998,7 @@ entry( index = 538, label = "Cds-CdH_Cds-CdCd", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 Cd u0 {1,D} {5,S} {6,S} @@ -8016,7 +8016,7 @@ entry( index = 539, label = "Cds-CdH_Cds-CdCd_cyc6", - group = + group = """ 1 *2 Cd u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,S} {10,D} @@ -8036,7 +8036,7 @@ entry( index = 540, label = "Cds-CdH_Cds-CdCd_cyc6_cyc5", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -8056,7 +8056,7 @@ entry( index = 541, label = "Cds-CdH_Cds-CdC=S", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {5,S} 2 *2 Cd u0 {1,D} {4,S} {6,S} @@ -8073,7 +8073,7 @@ entry( index = 542, label = "Cds-CdH_Cds-C=SC=S", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -8089,7 +8089,7 @@ entry( index = 543, label = "Cds-C=SH_Cds", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -8104,7 +8104,7 @@ entry( index = 544, label = "Cds-OneDeCs_Cds", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -8119,7 +8119,7 @@ entry( index = 545, label = "Cds-CtCs_Cds", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -8134,7 +8134,7 @@ entry( index = 546, label = "Cds-CtCs_Cds-HH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -8149,7 +8149,7 @@ entry( index = 547, label = "Cds-CtCs_Cds-CsH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -8164,7 +8164,7 @@ entry( index = 548, label = "Cds-CtCs_Cds-CsCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -8179,7 +8179,7 @@ entry( index = 549, label = "Cds-CtCs_Cds-OsH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -8194,7 +8194,7 @@ entry( index = 550, label = "Cds-CtCs_Cds-OsCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -8209,7 +8209,7 @@ entry( index = 551, label = "Cds-CtCs_Cds-OsOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -8224,7 +8224,7 @@ entry( index = 552, label = "Cds-CtCs_Cds-SsH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -8239,7 +8239,7 @@ entry( index = 553, label = "Cds-CtCs_Cds-SsCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -8254,7 +8254,7 @@ entry( index = 554, label = "Cds-CtCs_Cds-SsOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -8269,7 +8269,7 @@ entry( index = 555, label = "Cds-CtCs_Cds-SsSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -8284,7 +8284,7 @@ entry( index = 556, label = "Cds-CtCs_Cds-OneDe", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -8299,7 +8299,7 @@ entry( index = 557, label = "Cds-CtCs_Cds-OneDeH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -8314,7 +8314,7 @@ entry( index = 558, label = "Cds-CtCs_Cds-CtH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -8329,7 +8329,7 @@ entry( index = 559, label = "Cds-CtCs_Cds-CbH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -8344,7 +8344,7 @@ entry( index = 560, label = "Cds-CtCs_Cds-COH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -8359,7 +8359,7 @@ entry( index = 561, label = "Cds-CtCs_Cds-CdH", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 Cd u0 {1,D} {5,S} {6,S} @@ -8375,7 +8375,7 @@ entry( index = 562, label = "Cds-CtCs_Cds-C=SH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -8390,7 +8390,7 @@ entry( index = 563, label = "Cds-CtCs_Cds-OneDeCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -8405,7 +8405,7 @@ entry( index = 564, label = "Cds-CtCs_Cds-CtCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -8420,7 +8420,7 @@ entry( index = 565, label = "Cds-CtCs_Cds-CbCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -8435,7 +8435,7 @@ entry( index = 566, label = "Cds-CtCs_Cds-COCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -8450,7 +8450,7 @@ entry( index = 567, label = "Cds-CtCs_Cds-CdCs", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 Cd u0 {1,D} {5,S} {6,S} @@ -8466,7 +8466,7 @@ entry( index = 568, label = "Cds-CtCs_Cds-C=SCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -8481,7 +8481,7 @@ entry( index = 569, label = "Cds-CtCs_Cds-OneDeOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -8496,7 +8496,7 @@ entry( index = 570, label = "Cds-CtCs_Cds-CtOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -8511,7 +8511,7 @@ entry( index = 571, label = "Cds-CtCs_Cds-CbOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -8526,7 +8526,7 @@ entry( index = 572, label = "Cds-CtCs_Cds-COOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -8541,7 +8541,7 @@ entry( index = 573, label = "Cds-CtCs_Cds-CdOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -8557,7 +8557,7 @@ entry( index = 574, label = "Cds-CtCs_Cds-C=SOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -8572,7 +8572,7 @@ entry( index = 575, label = "Cds-CtCs_Cds-OneDeSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -8587,7 +8587,7 @@ entry( index = 576, label = "Cds-CtCs_Cds-CtSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -8602,7 +8602,7 @@ entry( index = 577, label = "Cds-CtCs_Cds-CbSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -8617,7 +8617,7 @@ entry( index = 578, label = "Cds-CtCs_Cds-COSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -8632,7 +8632,7 @@ entry( index = 579, label = "Cds-CtCs_Cds-CdSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -8648,7 +8648,7 @@ entry( index = 580, label = "Cds-CtCs_Cds-C=SSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -8663,7 +8663,7 @@ entry( index = 581, label = "Cds-CtCs_Cds-TwoDe", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -8678,7 +8678,7 @@ entry( index = 582, label = "Cds-CtCs_Cds-CtCt", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -8693,7 +8693,7 @@ entry( index = 583, label = "Cds-CtCs_Cds-CtCb", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -8708,7 +8708,7 @@ entry( index = 584, label = "Cds-CtCs_Cds-CtCO", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -8723,7 +8723,7 @@ entry( index = 585, label = "Cds-CtCs_Cds-CbCb", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -8738,7 +8738,7 @@ entry( index = 586, label = "Cds-CtCs_Cds-CbCO", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -8753,7 +8753,7 @@ entry( index = 587, label = "Cds-CtCs_Cds-COCO", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -8768,7 +8768,7 @@ entry( index = 588, label = "Cds-CtCs_Cds-CdCt", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 Cd u0 {1,D} {5,S} {6,S} @@ -8784,7 +8784,7 @@ entry( index = 589, label = "Cds-CtCs_Cds-CdCb", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 Cd u0 {1,D} {5,S} {6,S} @@ -8800,7 +8800,7 @@ entry( index = 590, label = "Cds-CtCs_Cds-CdCO", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 Cd u0 {1,D} {5,S} {6,S} @@ -8816,7 +8816,7 @@ entry( index = 591, label = "Cds-CtCs_Cds-CtC=S", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -8831,7 +8831,7 @@ entry( index = 592, label = "Cds-CtCs_Cds-CbC=S", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -8846,7 +8846,7 @@ entry( index = 593, label = "Cds-CtCs_Cds-COC=S", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -8861,7 +8861,7 @@ entry( index = 594, label = "Cds-CtCs_Cds-CdCd", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 Cd u0 {1,D} {5,S} {6,S} @@ -8878,7 +8878,7 @@ entry( index = 595, label = "Cds-CtCs_Cds-CdC=S", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 Cd u0 {1,D} {5,S} {6,S} @@ -8894,7 +8894,7 @@ entry( index = 596, label = "Cds-CtCs_Cds-C=SC=S", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -8909,7 +8909,7 @@ entry( index = 597, label = "Cds-CbCs_Cds", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -8924,7 +8924,7 @@ entry( index = 598, label = "Cds-CbCs_Cds-HH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -8939,7 +8939,7 @@ entry( index = 599, label = "Cds-CbCs_Cds-CsH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -8954,7 +8954,7 @@ entry( index = 600, label = "Cds-CbCs_Cds-CsCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -8969,7 +8969,7 @@ entry( index = 601, label = "Cds-CbCs_Cds-OsH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -8984,7 +8984,7 @@ entry( index = 602, label = "Cds-CbCs_Cds-OsCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -8999,7 +8999,7 @@ entry( index = 603, label = "Cds-CbCs_Cds-OsOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -9014,7 +9014,7 @@ entry( index = 604, label = "Cds-CbCs_Cds-SsH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -9029,7 +9029,7 @@ entry( index = 605, label = "Cds-CbCs_Cds-SsCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -9044,7 +9044,7 @@ entry( index = 606, label = "Cds-CbCs_Cds-SsOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -9059,7 +9059,7 @@ entry( index = 607, label = "Cds-CbCs_Cds-SsSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -9074,7 +9074,7 @@ entry( index = 608, label = "Cds-CbCs_Cds-OneDe", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -9089,7 +9089,7 @@ entry( index = 609, label = "Cds-CbCs_Cds-OneDeH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -9104,7 +9104,7 @@ entry( index = 610, label = "Cds-CbCs_Cds-CtH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -9119,7 +9119,7 @@ entry( index = 611, label = "Cds-CbCs_Cds-CbH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -9134,7 +9134,7 @@ entry( index = 612, label = "Cds-CbCs_Cds-COH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -9149,7 +9149,7 @@ entry( index = 613, label = "Cds-CbCs_Cds-CdH", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 Cd u0 {1,D} {5,S} {6,S} @@ -9165,7 +9165,7 @@ entry( index = 614, label = "Cds-CbCs_Cds-C=SH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -9180,7 +9180,7 @@ entry( index = 615, label = "Cds-CbCs_Cds-OneDeCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -9195,7 +9195,7 @@ entry( index = 616, label = "Cds-CbCs_Cds-CtCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -9210,7 +9210,7 @@ entry( index = 617, label = "Cds-CbCs_Cds-CbCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -9225,7 +9225,7 @@ entry( index = 618, label = "Cds-CbCs_Cds-COCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -9240,7 +9240,7 @@ entry( index = 619, label = "Cds-CbCs_Cds-CdCs", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 Cd u0 {1,D} {5,S} {6,S} @@ -9256,7 +9256,7 @@ entry( index = 620, label = "Cds-CbCs_Cds-C=SCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -9271,7 +9271,7 @@ entry( index = 621, label = "Cds-CbCs_Cds-OneDeOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -9286,7 +9286,7 @@ entry( index = 622, label = "Cds-CbCs_Cds-CtOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -9301,7 +9301,7 @@ entry( index = 623, label = "Cds-CbCs_Cds-CbOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -9316,7 +9316,7 @@ entry( index = 624, label = "Cds-CbCs_Cds-COOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -9331,7 +9331,7 @@ entry( index = 625, label = "Cds-CbCs_Cds-CdOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -9347,7 +9347,7 @@ entry( index = 626, label = "Cds-CbCs_Cds-C=SOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -9362,7 +9362,7 @@ entry( index = 627, label = "Cds-CbCs_Cds-OneDeSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -9377,7 +9377,7 @@ entry( index = 628, label = "Cds-CbCs_Cds-CtSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -9392,7 +9392,7 @@ entry( index = 629, label = "Cds-CbCs_Cds-CbSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -9407,7 +9407,7 @@ entry( index = 630, label = "Cds-CbCs_Cds-COSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -9422,7 +9422,7 @@ entry( index = 631, label = "Cds-CbCs_Cds-CdSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -9438,7 +9438,7 @@ entry( index = 632, label = "Cds-CbCs_Cds-C=SSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -9453,7 +9453,7 @@ entry( index = 633, label = "Cds-CbCs_Cds-TwoDe", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -9468,7 +9468,7 @@ entry( index = 634, label = "Cds-CbCs_Cds-CtCt", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -9483,7 +9483,7 @@ entry( index = 635, label = "Cds-CbCs_Cds-CtCb", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -9498,7 +9498,7 @@ entry( index = 636, label = "Cds-CbCs_Cds-CtCO", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -9513,7 +9513,7 @@ entry( index = 637, label = "Cds-CbCs_Cds-CbCb", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -9528,7 +9528,7 @@ entry( index = 638, label = "Cds-CbCs_Cds-CbCO", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -9543,7 +9543,7 @@ entry( index = 639, label = "Cds-CbCs_Cds-COCO", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -9558,7 +9558,7 @@ entry( index = 640, label = "Cds-CbCs_Cds-CdCt", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 Cd u0 {1,D} {5,S} {6,S} @@ -9574,7 +9574,7 @@ entry( index = 641, label = "Cds-CbCs_Cds-CdCb", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 Cd u0 {1,D} {5,S} {6,S} @@ -9590,7 +9590,7 @@ entry( index = 642, label = "Cds-CbCs_Cds-CdCO", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 Cd u0 {1,D} {5,S} {6,S} @@ -9606,7 +9606,7 @@ entry( index = 643, label = "Cds-CbCs_Cds-CtC=S", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -9621,7 +9621,7 @@ entry( index = 644, label = "Cds-CbCs_Cds-CbC=S", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -9636,7 +9636,7 @@ entry( index = 645, label = "Cds-CbCs_Cds-COC=S", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -9651,7 +9651,7 @@ entry( index = 646, label = "Cds-CbCs_Cds-CdCd", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 Cd u0 {1,D} {5,S} {6,S} @@ -9668,7 +9668,7 @@ entry( index = 647, label = "Cds-CbCs_Cds-CdC=S", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 Cd u0 {1,D} {5,S} {6,S} @@ -9684,7 +9684,7 @@ entry( index = 648, label = "Cds-CbCs_Cds-C=SC=S", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -9699,7 +9699,7 @@ entry( index = 649, label = "Cds-COCs_Cds", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -9714,7 +9714,7 @@ entry( index = 650, label = "Cds-CdCs_Cds", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -9730,7 +9730,7 @@ entry( index = 651, label = "Cds-CdCs_Cds-HH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -9746,7 +9746,7 @@ entry( index = 652, label = "Cds-CdCs_Cds-CsH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -9762,7 +9762,7 @@ entry( index = 653, label = "Cds-CdCs_Cds-CsCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -9778,7 +9778,7 @@ entry( index = 654, label = "Cds-CdCs_Cds-OsH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -9794,7 +9794,7 @@ entry( index = 655, label = "Cds-CdCs_Cds-OsCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -9810,7 +9810,7 @@ entry( index = 656, label = "Cds-CdCs_Cds-OsOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -9826,7 +9826,7 @@ entry( index = 657, label = "Cds-CdCs_Cds-SsH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -9842,7 +9842,7 @@ entry( index = 658, label = "Cds-CdCs_Cds-SsCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -9858,7 +9858,7 @@ entry( index = 659, label = "Cds-CdCs_Cds-SsOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -9874,7 +9874,7 @@ entry( index = 660, label = "Cds-CdCs_Cds-SsSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -9890,7 +9890,7 @@ entry( index = 661, label = "Cds-CdCs_Cds-OneDe", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -9906,7 +9906,7 @@ entry( index = 662, label = "Cds-CdCs_Cds-OneDeH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -9922,7 +9922,7 @@ entry( index = 663, label = "Cds-CdCs_Cds-CtH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -9938,7 +9938,7 @@ entry( index = 664, label = "Cds-CdCs_Cds-CbH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -9954,7 +9954,7 @@ entry( index = 665, label = "Cds-CdCs_Cds-COH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -9970,7 +9970,7 @@ entry( index = 666, label = "Cds-CdCs_Cds-(Cd-Cd-Cd)H", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {7,S} 2 *1 Cd u0 {1,D} {4,S} {6,S} @@ -9988,7 +9988,7 @@ entry( index = 667, label = "Cds-CdCs_Cds-CdH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {5,S} 2 *2 Cd u0 {1,D} {4,S} {6,S} @@ -10005,7 +10005,7 @@ entry( index = 668, label = "Cds-CdCs_Cds-C=SH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -10021,7 +10021,7 @@ entry( index = 669, label = "Cds-CdCs_Cds-OneDeCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -10037,7 +10037,7 @@ entry( index = 670, label = "Cds-CdCs_Cds-CtCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -10053,7 +10053,7 @@ entry( index = 671, label = "Cds-CdCs_Cds-CbCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -10069,7 +10069,7 @@ entry( index = 672, label = "Cds-CdCs_Cds-COCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -10085,7 +10085,7 @@ entry( index = 673, label = "Cds-CdCs_Cds-CdCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {5,S} 2 *2 Cd u0 {1,D} {4,S} {6,S} @@ -10102,7 +10102,7 @@ entry( index = 674, label = "Cds-CdCs_Cds-C=SCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -10118,7 +10118,7 @@ entry( index = 675, label = "Cds-CdCs_Cds-OneDeOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -10134,7 +10134,7 @@ entry( index = 676, label = "Cds-CdCs_Cds-CtOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -10150,7 +10150,7 @@ entry( index = 677, label = "Cds-CdCs_Cds-CbOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -10166,7 +10166,7 @@ entry( index = 678, label = "Cds-CdCs_Cds-COOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -10182,7 +10182,7 @@ entry( index = 679, label = "Cds-CdCs_Cds-CdOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -10199,7 +10199,7 @@ entry( index = 680, label = "Cds-CdCs_Cds-C=SOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -10215,7 +10215,7 @@ entry( index = 681, label = "Cds-CdCs_Cds-OneDeSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -10231,7 +10231,7 @@ entry( index = 682, label = "Cds-CdCs_Cds-CtSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -10247,7 +10247,7 @@ entry( index = 683, label = "Cds-CdCs_Cds-CbSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -10263,7 +10263,7 @@ entry( index = 684, label = "Cds-CdCs_Cds-COSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -10279,7 +10279,7 @@ entry( index = 685, label = "Cds-CdCs_Cds-CdSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -10296,7 +10296,7 @@ entry( index = 686, label = "Cds-CdCs_Cds-C=SSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -10312,7 +10312,7 @@ entry( index = 687, label = "Cds-CdCs_Cds-TwoDe", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -10328,7 +10328,7 @@ entry( index = 688, label = "Cds-CdCs_Cds-CtCt", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -10344,7 +10344,7 @@ entry( index = 689, label = "Cds-CdCs_Cds-CtCb", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -10360,7 +10360,7 @@ entry( index = 690, label = "Cds-CdCs_Cds-CtCO", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -10376,7 +10376,7 @@ entry( index = 691, label = "Cds-CdCs_Cds-CbCb", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -10392,7 +10392,7 @@ entry( index = 692, label = "Cds-CdCs_Cds-CbCO", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -10408,7 +10408,7 @@ entry( index = 693, label = "Cds-CdCs_Cds-COCO", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -10424,7 +10424,7 @@ entry( index = 694, label = "Cds-CdCs_Cds-CdCt", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {5,S} 2 *2 Cd u0 {1,D} {4,S} {6,S} @@ -10441,7 +10441,7 @@ entry( index = 695, label = "Cds-CdCs_Cds-CdCb", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {5,S} 2 *2 Cd u0 {1,D} {4,S} {6,S} @@ -10458,7 +10458,7 @@ entry( index = 696, label = "Cds-CdCs_Cds-CdCO", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {5,S} 2 *2 Cd u0 {1,D} {4,S} {6,S} @@ -10475,7 +10475,7 @@ entry( index = 697, label = "Cds-CdCs_Cds-CtC=S", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -10491,7 +10491,7 @@ entry( index = 698, label = "Cds-CdCs_Cds-CbC=S", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -10507,7 +10507,7 @@ entry( index = 699, label = "Cds-CdCs_Cds-COC=S", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -10523,7 +10523,7 @@ entry( index = 700, label = "Cds-CdCs_Cds-CdCd", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 Cd u0 {1,D} {5,S} {6,S} @@ -10541,7 +10541,7 @@ entry( index = 701, label = "Cds-CdCs_Cds-CdC=S", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {5,S} 2 *2 Cd u0 {1,D} {4,S} {6,S} @@ -10558,7 +10558,7 @@ entry( index = 702, label = "Cds-CdCs_Cds-C=SC=S", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -10574,7 +10574,7 @@ entry( index = 703, label = "Cds-C=SCs_Cds", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -10589,7 +10589,7 @@ entry( index = 704, label = "Cds-OneDeSs_Cds", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -10604,7 +10604,7 @@ entry( index = 705, label = "Cds-CtSs_Cds", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -10619,7 +10619,7 @@ entry( index = 706, label = "Cds-CbSs_Cds", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -10634,7 +10634,7 @@ entry( index = 707, label = "Cds-COSs_Cds", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -10649,7 +10649,7 @@ entry( index = 708, label = "Cds-CdSs_Cds", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -10665,7 +10665,7 @@ entry( index = 709, label = "Cds-C=SSs_Cds", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -10680,7 +10680,7 @@ entry( index = 710, label = "Cds-OneDeOs_Cds", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -10695,7 +10695,7 @@ entry( index = 711, label = "Cds-CtOs_Cds", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -10710,7 +10710,7 @@ entry( index = 712, label = "Cds-CbOs_Cds", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -10725,7 +10725,7 @@ entry( index = 713, label = "Cds-COOs_Cds", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -10740,7 +10740,7 @@ entry( index = 714, label = "Cds-CdOs_Cds", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -10756,7 +10756,7 @@ entry( index = 715, label = "Cds-C=SOs_Cds", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -10771,7 +10771,7 @@ entry( index = 716, label = "Cds-TwoDe_Cds", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -10786,7 +10786,7 @@ entry( index = 717, label = "Cds-CtCt_Cds", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -10801,7 +10801,7 @@ entry( index = 718, label = "Cds-CtCt_Cds-HH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -10816,7 +10816,7 @@ entry( index = 719, label = "Cds-CtCt_Cds-CsH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -10831,7 +10831,7 @@ entry( index = 720, label = "Cds-CtCt_Cds-CsCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -10846,7 +10846,7 @@ entry( index = 721, label = "Cds-CtCt_Cds-OsH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -10861,7 +10861,7 @@ entry( index = 722, label = "Cds-CtCt_Cds-OsCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -10876,7 +10876,7 @@ entry( index = 723, label = "Cds-CtCt_Cds-OsOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -10891,7 +10891,7 @@ entry( index = 724, label = "Cds-CtCt_Cds-SsH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -10906,7 +10906,7 @@ entry( index = 725, label = "Cds-CtCt_Cds-SsCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -10921,7 +10921,7 @@ entry( index = 726, label = "Cds-CtCt_Cds-SsOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -10936,7 +10936,7 @@ entry( index = 727, label = "Cds-CtCt_Cds-SsSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -10951,7 +10951,7 @@ entry( index = 728, label = "Cds-CtCt_Cds-OneDe", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -10966,7 +10966,7 @@ entry( index = 729, label = "Cds-CtCt_Cds-OneDeH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -10981,7 +10981,7 @@ entry( index = 730, label = "Cds-CtCt_Cds-CtH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -10996,7 +10996,7 @@ entry( index = 731, label = "Cds-CtCt_Cds-CbH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -11011,7 +11011,7 @@ entry( index = 732, label = "Cds-CtCt_Cds-COH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -11026,7 +11026,7 @@ entry( index = 733, label = "Cds-CtCt_Cds-CdH", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 Cd u0 {1,D} {5,S} {6,S} @@ -11042,7 +11042,7 @@ entry( index = 734, label = "Cds-CtCt_Cds-C=SH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -11057,7 +11057,7 @@ entry( index = 735, label = "Cds-CtCt_Cds-OneDeCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -11072,7 +11072,7 @@ entry( index = 736, label = "Cds-CtCt_Cds-CtCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -11087,7 +11087,7 @@ entry( index = 737, label = "Cds-CtCt_Cds-CbCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -11102,7 +11102,7 @@ entry( index = 738, label = "Cds-CtCt_Cds-COCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -11117,7 +11117,7 @@ entry( index = 739, label = "Cds-CtCt_Cds-CdCs", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 Cd u0 {1,D} {5,S} {6,S} @@ -11133,7 +11133,7 @@ entry( index = 740, label = "Cds-CtCt_Cds-C=SCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -11148,7 +11148,7 @@ entry( index = 741, label = "Cds-CtCt_Cds-OneDeOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -11163,7 +11163,7 @@ entry( index = 742, label = "Cds-CtCt_Cds-CtOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -11178,7 +11178,7 @@ entry( index = 743, label = "Cds-CtCt_Cds-CbOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -11193,7 +11193,7 @@ entry( index = 744, label = "Cds-CtCt_Cds-COOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -11208,7 +11208,7 @@ entry( index = 745, label = "Cds-CtCt_Cds-CdOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -11224,7 +11224,7 @@ entry( index = 746, label = "Cds-CtCt_Cds-C=SOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -11239,7 +11239,7 @@ entry( index = 747, label = "Cds-CtCt_Cds-OneDeSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -11254,7 +11254,7 @@ entry( index = 748, label = "Cds-CtCt_Cds-CtSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -11269,7 +11269,7 @@ entry( index = 749, label = "Cds-CtCt_Cds-CbSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -11284,7 +11284,7 @@ entry( index = 750, label = "Cds-CtCt_Cds-COSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -11299,7 +11299,7 @@ entry( index = 751, label = "Cds-CtCt_Cds-CdSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -11315,7 +11315,7 @@ entry( index = 752, label = "Cds-CtCt_Cds-C=SSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -11330,7 +11330,7 @@ entry( index = 753, label = "Cds-CtCt_Cds-TwoDe", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -11345,7 +11345,7 @@ entry( index = 754, label = "Cds-CtCt_Cds-CtCt", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -11360,7 +11360,7 @@ entry( index = 755, label = "Cds-CtCt_Cds-CtCb", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -11375,7 +11375,7 @@ entry( index = 756, label = "Cds-CtCt_Cds-CtCO", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -11390,7 +11390,7 @@ entry( index = 757, label = "Cds-CtCt_Cds-CbCb", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -11405,7 +11405,7 @@ entry( index = 758, label = "Cds-CtCt_Cds-CbCO", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -11420,7 +11420,7 @@ entry( index = 759, label = "Cds-CtCt_Cds-COCO", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -11435,7 +11435,7 @@ entry( index = 760, label = "Cds-CtCt_Cds-CdCt", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 Cd u0 {1,D} {5,S} {6,S} @@ -11451,7 +11451,7 @@ entry( index = 761, label = "Cds-CtCt_Cds-CdCb", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 Cd u0 {1,D} {5,S} {6,S} @@ -11467,7 +11467,7 @@ entry( index = 762, label = "Cds-CtCt_Cds-CdCO", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 Cd u0 {1,D} {5,S} {6,S} @@ -11483,7 +11483,7 @@ entry( index = 763, label = "Cds-CtCt_Cds-CtC=S", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -11498,7 +11498,7 @@ entry( index = 764, label = "Cds-CtCt_Cds-CbC=S", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -11513,7 +11513,7 @@ entry( index = 765, label = "Cds-CtCt_Cds-COC=S", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -11528,7 +11528,7 @@ entry( index = 766, label = "Cds-CtCt_Cds-CdCd", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 Cd u0 {1,D} {5,S} {6,S} @@ -11545,7 +11545,7 @@ entry( index = 767, label = "Cds-CtCt_Cds-CdC=S", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 Cd u0 {1,D} {5,S} {6,S} @@ -11561,7 +11561,7 @@ entry( index = 768, label = "Cds-CtCt_Cds-C=SC=S", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -11576,7 +11576,7 @@ entry( index = 769, label = "Cds-CtCb_Cds", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -11591,7 +11591,7 @@ entry( index = 770, label = "Cds-CtCO_Cds", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -11606,7 +11606,7 @@ entry( index = 771, label = "Cds-CbCb_Cds", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -11621,7 +11621,7 @@ entry( index = 772, label = "Cds-CbCO_Cds", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -11636,7 +11636,7 @@ entry( index = 773, label = "Cds-COCO_Cds", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -11651,7 +11651,7 @@ entry( index = 774, label = "Cds-CdCt_Cds", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -11667,7 +11667,7 @@ entry( index = 775, label = "Cds-CdCt_Cds-HH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -11683,7 +11683,7 @@ entry( index = 776, label = "Cds-CdCt_Cds-CsH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -11699,7 +11699,7 @@ entry( index = 777, label = "Cds-CdCt_Cds-CsCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -11715,7 +11715,7 @@ entry( index = 778, label = "Cds-CdCt_Cds-OsH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -11731,7 +11731,7 @@ entry( index = 779, label = "Cds-CdCt_Cds-OsCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -11747,7 +11747,7 @@ entry( index = 780, label = "Cds-CdCt_Cds-OsOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -11763,7 +11763,7 @@ entry( index = 781, label = "Cds-CdCt_Cds-SsH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -11779,7 +11779,7 @@ entry( index = 782, label = "Cds-CdCt_Cds-SsCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -11795,7 +11795,7 @@ entry( index = 783, label = "Cds-CdCt_Cds-SsOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -11811,7 +11811,7 @@ entry( index = 784, label = "Cds-CdCt_Cds-SsSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -11827,7 +11827,7 @@ entry( index = 785, label = "Cds-CdCt_Cds-OneDe", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -11843,7 +11843,7 @@ entry( index = 786, label = "Cds-CdCt_Cds-OneDeH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -11859,7 +11859,7 @@ entry( index = 787, label = "Cds-CdCt_Cds-CtH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -11875,7 +11875,7 @@ entry( index = 788, label = "Cds-CdCt_Cds-CbH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -11891,7 +11891,7 @@ entry( index = 789, label = "Cds-CdCt_Cds-COH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -11907,7 +11907,7 @@ entry( index = 790, label = "Cds-CdCt_Cds-CdH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {5,S} 2 *2 Cd u0 {1,D} {4,S} {6,S} @@ -11924,7 +11924,7 @@ entry( index = 791, label = "Cds-CdCt_Cds-C=SH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -11940,7 +11940,7 @@ entry( index = 792, label = "Cds-CdCt_Cds-OneDeCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -11956,7 +11956,7 @@ entry( index = 793, label = "Cds-CdCt_Cds-CtCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -11972,7 +11972,7 @@ entry( index = 794, label = "Cds-CdCt_Cds-CbCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -11988,7 +11988,7 @@ entry( index = 795, label = "Cds-CdCt_Cds-COCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -12004,7 +12004,7 @@ entry( index = 796, label = "Cds-CdCt_Cds-CdCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {5,S} 2 *2 Cd u0 {1,D} {4,S} {6,S} @@ -12021,7 +12021,7 @@ entry( index = 797, label = "Cds-CdCt_Cds-C=SCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -12037,7 +12037,7 @@ entry( index = 798, label = "Cds-CdCt_Cds-OneDeOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -12053,7 +12053,7 @@ entry( index = 799, label = "Cds-CdCt_Cds-CtOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -12069,7 +12069,7 @@ entry( index = 800, label = "Cds-CdCt_Cds-CbOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -12085,7 +12085,7 @@ entry( index = 801, label = "Cds-CdCt_Cds-COOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -12101,7 +12101,7 @@ entry( index = 802, label = "Cds-CdCt_Cds-CdOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -12118,7 +12118,7 @@ entry( index = 803, label = "Cds-CdCt_Cds-C=SOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -12134,7 +12134,7 @@ entry( index = 804, label = "Cds-CdCt_Cds-OneDeSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -12150,7 +12150,7 @@ entry( index = 805, label = "Cds-CdCt_Cds-CtSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -12166,7 +12166,7 @@ entry( index = 806, label = "Cds-CdCt_Cds-CbSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -12182,7 +12182,7 @@ entry( index = 807, label = "Cds-CdCt_Cds-COSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -12198,7 +12198,7 @@ entry( index = 808, label = "Cds-CdCt_Cds-CdSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -12215,7 +12215,7 @@ entry( index = 809, label = "Cds-CdCt_Cds-C=SSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -12231,7 +12231,7 @@ entry( index = 810, label = "Cds-CdCt_Cds-TwoDe", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -12247,7 +12247,7 @@ entry( index = 811, label = "Cds-CdCt_Cds-CtCt", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -12263,7 +12263,7 @@ entry( index = 812, label = "Cds-CdCt_Cds-CtCb", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -12279,7 +12279,7 @@ entry( index = 813, label = "Cds-CdCt_Cds-CtCO", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -12295,7 +12295,7 @@ entry( index = 814, label = "Cds-CdCt_Cds-CbCb", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -12311,7 +12311,7 @@ entry( index = 815, label = "Cds-CdCt_Cds-CbCO", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -12327,7 +12327,7 @@ entry( index = 816, label = "Cds-CdCt_Cds-COCO", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -12343,7 +12343,7 @@ entry( index = 817, label = "Cds-CdCt_Cds-CdCt", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {5,S} 2 *2 Cd u0 {1,D} {4,S} {6,S} @@ -12360,7 +12360,7 @@ entry( index = 818, label = "Cds-CdCt_Cds-CdCb", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {5,S} 2 *2 Cd u0 {1,D} {4,S} {6,S} @@ -12377,7 +12377,7 @@ entry( index = 819, label = "Cds-CdCt_Cds-CdCO", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {5,S} 2 *2 Cd u0 {1,D} {4,S} {6,S} @@ -12394,7 +12394,7 @@ entry( index = 820, label = "Cds-CdCt_Cds-CtC=S", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -12410,7 +12410,7 @@ entry( index = 821, label = "Cds-CdCt_Cds-CbC=S", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -12426,7 +12426,7 @@ entry( index = 822, label = "Cds-CdCt_Cds-COC=S", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -12442,7 +12442,7 @@ entry( index = 823, label = "Cds-CdCt_Cds-CdCd", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 Cd u0 {1,D} {5,S} {6,S} @@ -12460,7 +12460,7 @@ entry( index = 824, label = "Cds-CdCt_Cds-CdC=S", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {5,S} 2 *2 Cd u0 {1,D} {4,S} {6,S} @@ -12477,7 +12477,7 @@ entry( index = 825, label = "Cds-CdCt_Cds-C=SC=S", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -12493,7 +12493,7 @@ entry( index = 826, label = "Cds-CdCb_Cds", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -12509,7 +12509,7 @@ entry( index = 827, label = "Cds-CdCO_Cds", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -12525,7 +12525,7 @@ entry( index = 828, label = "Cds-CtC=S_Cds", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -12540,7 +12540,7 @@ entry( index = 829, label = "Cds-CbC=S_Cds", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -12555,7 +12555,7 @@ entry( index = 830, label = "Cds-COC=S_Cds", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -12570,7 +12570,7 @@ entry( index = 831, label = "Cds-CdCd_Cds", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -12587,7 +12587,7 @@ entry( index = 832, label = "Cds-CdCd_Cds-HH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -12604,7 +12604,7 @@ entry( index = 833, label = "Cds-CdCd_Cds-CsH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -12621,7 +12621,7 @@ entry( index = 834, label = "Cds-CdCd_Cds-CsCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -12638,7 +12638,7 @@ entry( index = 835, label = "Cds-CdCd_Cds-OsH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -12655,7 +12655,7 @@ entry( index = 836, label = "Cds-CdCd_Cds-OsCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -12672,7 +12672,7 @@ entry( index = 837, label = "Cds-CdCd_Cds-OsOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -12689,7 +12689,7 @@ entry( index = 838, label = "Cds-CdCd_Cds-SsH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -12706,7 +12706,7 @@ entry( index = 839, label = "Cds-CdCd_Cds-SsCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -12723,7 +12723,7 @@ entry( index = 840, label = "Cds-CdCd_Cds-SsOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -12740,7 +12740,7 @@ entry( index = 841, label = "Cds-CdCd_Cds-SsSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -12757,7 +12757,7 @@ entry( index = 842, label = "Cds-CdCd_Cds-OneDe", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -12774,7 +12774,7 @@ entry( index = 843, label = "Cds-CdCd_Cds-OneDeH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -12791,7 +12791,7 @@ entry( index = 844, label = "Cds-CdCd_Cds-CtH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -12808,7 +12808,7 @@ entry( index = 845, label = "Cds-CdCd_Cds-CbH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -12825,7 +12825,7 @@ entry( index = 846, label = "Cds-CdCd_Cds-COH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -12842,7 +12842,7 @@ entry( index = 847, label = "Cds-CdCd_Cds-CdH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -12860,7 +12860,7 @@ entry( index = 848, label = "Cds-CdCd_Cds-C=SH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -12877,7 +12877,7 @@ entry( index = 849, label = "Cds-CdCd_Cds-OneDeCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -12894,7 +12894,7 @@ entry( index = 850, label = "Cds-CdCd_Cds-CtCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -12911,7 +12911,7 @@ entry( index = 851, label = "Cds-CdCd_Cds-CbCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -12928,7 +12928,7 @@ entry( index = 852, label = "Cds-CdCd_Cds-COCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -12945,7 +12945,7 @@ entry( index = 853, label = "Cds-CdCd_Cds-CdCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -12963,7 +12963,7 @@ entry( index = 854, label = "Cds-CdCd_Cds-C=SCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -12980,7 +12980,7 @@ entry( index = 855, label = "Cds-CdCd_Cds-OneDeOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -12997,7 +12997,7 @@ entry( index = 856, label = "Cds-CdCd_Cds-CtOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -13014,7 +13014,7 @@ entry( index = 857, label = "Cds-CdCd_Cds-CbOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -13031,7 +13031,7 @@ entry( index = 858, label = "Cds-CdCd_Cds-COOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -13048,7 +13048,7 @@ entry( index = 859, label = "Cds-CdCd_Cds-CdOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -13066,7 +13066,7 @@ entry( index = 860, label = "Cds-CdCd_Cds-C=SOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -13083,7 +13083,7 @@ entry( index = 861, label = "Cds-CdCd_Cds-OneDeSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -13100,7 +13100,7 @@ entry( index = 862, label = "Cds-CdCd_Cds-CtSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -13117,7 +13117,7 @@ entry( index = 863, label = "Cds-CdCd_Cds-CbSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -13134,7 +13134,7 @@ entry( index = 864, label = "Cds-CdCd_Cds-COSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -13151,7 +13151,7 @@ entry( index = 865, label = "Cds-CdCd_Cds-CdSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -13169,7 +13169,7 @@ entry( index = 866, label = "Cds-CdCd_Cds-C=SSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -13186,7 +13186,7 @@ entry( index = 867, label = "Cds-CdCd_Cds-TwoDe", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -13203,7 +13203,7 @@ entry( index = 868, label = "Cds-CdCd_Cds-CtCt", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -13220,7 +13220,7 @@ entry( index = 869, label = "Cds-CdCd_Cds-CtCb", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -13237,7 +13237,7 @@ entry( index = 870, label = "Cds-CdCd_Cds-CtCO", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -13254,7 +13254,7 @@ entry( index = 871, label = "Cds-CdCd_Cds-CbCb", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -13271,7 +13271,7 @@ entry( index = 872, label = "Cds-CdCd_Cds-CbCO", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -13288,7 +13288,7 @@ entry( index = 873, label = "Cds-CdCd_Cds-COCO", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -13305,7 +13305,7 @@ entry( index = 874, label = "Cds-CdCd_Cds-CdCt", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -13323,7 +13323,7 @@ entry( index = 875, label = "Cds-CdCd_Cds-CdCb", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -13341,7 +13341,7 @@ entry( index = 876, label = "Cds-CdCd_Cds-CdCO", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -13359,7 +13359,7 @@ entry( index = 877, label = "Cds-CdCd_Cds-CtC=S", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -13376,7 +13376,7 @@ entry( index = 878, label = "Cds-CdCd_Cds-CbC=S", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -13393,7 +13393,7 @@ entry( index = 879, label = "Cds-CdCd_Cds-COC=S", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -13410,7 +13410,7 @@ entry( index = 880, label = "Cds-CdCd_Cds-CdCd", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -13429,7 +13429,7 @@ entry( index = 881, label = "Cds-CdCd_Cds-CdC=S", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -13447,7 +13447,7 @@ entry( index = 882, label = "Cds-CdCd_Cds-C=SC=S", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -13464,7 +13464,7 @@ entry( index = 883, label = "Cds-CdC=S_Cds", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -13480,7 +13480,7 @@ entry( index = 884, label = "Cds-C=SC=S_Cds", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -13495,7 +13495,7 @@ entry( index = 885, label = "Cds-OJH_Cds", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -13510,7 +13510,7 @@ entry( index = 886, label = "Cds-OJH_Cds-HH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -13525,7 +13525,7 @@ entry( index = 887, label = "Cds-OJH_Cds-CsH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -13540,7 +13540,7 @@ entry( index = 888, label = "Cds-OJNonDe_Cds", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -13555,7 +13555,7 @@ entry( index = 889, label = "Cds-OJCs_Cds-HH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -13570,7 +13570,7 @@ entry( index = 890, label = "Cds-OJDe_Cds", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -13585,7 +13585,7 @@ entry( index = 891, label = "Ct_R", - group = + group = """ 1 *1 Ct u0 {2,T} 2 *2 R!H u0 {1,T} @@ -13596,7 +13596,7 @@ entry( index = 892, label = "Ct_Ct", - group = + group = """ 1 *1 Ct u0 {2,T} 2 *2 Ct u0 {1,T} @@ -13607,7 +13607,7 @@ entry( index = 893, label = "Ct-H_Ct-H", - group = + group = """ 1 *1 Ct u0 {2,T} {3,S} 2 *2 Ct u0 {1,T} {4,S} @@ -13620,7 +13620,7 @@ entry( index = 894, label = "Ct-H_Ct-Cs", - group = + group = """ 1 *1 Ct u0 {2,T} {3,S} 2 *2 Ct u0 {1,T} {4,S} @@ -13633,7 +13633,7 @@ entry( index = 895, label = "Ct-Cs_Ct-H", - group = + group = """ 1 *1 Ct u0 {2,T} {3,S} 2 *2 Ct u0 {1,T} {4,S} @@ -13646,7 +13646,7 @@ entry( index = 896, label = "Ct-Cs_Ct-Cs", - group = + group = """ 1 *1 Ct u0 {2,T} {3,S} 2 *2 Ct u0 {1,T} {4,S} @@ -13659,7 +13659,7 @@ entry( index = 897, label = "Ct-H_Ct-De", - group = + group = """ 1 *1 Ct u0 {2,T} {3,S} 2 *2 Ct u0 {1,T} {4,S} @@ -13672,7 +13672,7 @@ entry( index = 898, label = "Ct-H_Ct-Ct", - group = + group = """ 1 *1 Ct u0 {2,T} {3,S} 2 *2 Ct u0 {1,T} {4,S} @@ -13685,7 +13685,7 @@ entry( index = 899, label = "Ct-H_Ct-Cb", - group = + group = """ 1 *1 Ct u0 {2,T} {3,S} 2 *2 Ct u0 {1,T} {4,S} @@ -13698,7 +13698,7 @@ entry( index = 900, label = "Ct-H_Ct-CO", - group = + group = """ 1 *1 Ct u0 {2,T} {3,S} 2 *2 Ct u0 {1,T} {4,S} @@ -13711,7 +13711,7 @@ entry( index = 901, label = "Ct-H_Ct-Cd", - group = + group = """ 1 *2 Ct u0 {2,T} {3,S} 2 *1 Ct u0 {1,T} {4,S} @@ -13725,7 +13725,7 @@ entry( index = 902, label = "Ct-H_Ct-Cd-C-Cb", - group = + group = """ 1 *1 Ct u0 {2,T} {3,S} 2 *2 Ct u0 {1,T} {4,S} @@ -13740,7 +13740,7 @@ entry( index = 903, label = "Ct-H_Ct-C=S", - group = + group = """ 1 *1 Ct u0 {2,T} {3,S} 2 *2 Ct u0 {1,T} {4,S} @@ -13753,7 +13753,7 @@ entry( index = 904, label = "Ct-Cs_Ct-De", - group = + group = """ 1 *1 Ct u0 {2,T} {3,S} 2 *2 Ct u0 {1,T} {4,S} @@ -13766,7 +13766,7 @@ entry( index = 905, label = "Ct-Cs_Ct-Ct", - group = + group = """ 1 *1 Ct u0 {2,T} {3,S} 2 *2 Ct u0 {1,T} {4,S} @@ -13779,7 +13779,7 @@ entry( index = 906, label = "Ct-Cs_Ct-Cb", - group = + group = """ 1 *1 Ct u0 {2,T} {3,S} 2 *2 Ct u0 {1,T} {4,S} @@ -13792,7 +13792,7 @@ entry( index = 907, label = "Ct-Cs_Ct-CO", - group = + group = """ 1 *1 Ct u0 {2,T} {3,S} 2 *2 Ct u0 {1,T} {4,S} @@ -13805,7 +13805,7 @@ entry( index = 908, label = "Ct-Cs_Ct-Cd", - group = + group = """ 1 *2 Ct u0 {2,T} {3,S} 2 *1 Ct u0 {1,T} {4,S} @@ -13819,7 +13819,7 @@ entry( index = 909, label = "Ct-Cs_Ct-C=S", - group = + group = """ 1 *1 Ct u0 {2,T} {3,S} 2 *2 Ct u0 {1,T} {4,S} @@ -13832,7 +13832,7 @@ entry( index = 910, label = "Ct-De_Ct-H", - group = + group = """ 1 *1 Ct u0 {2,T} {3,S} 2 *2 Ct u0 {1,T} {4,S} @@ -13845,7 +13845,7 @@ entry( index = 911, label = "Ct-Cb_Ct-H", - group = + group = """ 1 *1 Ct u0 {2,T} {3,S} 2 *2 Ct u0 {1,T} {4,S} @@ -13858,7 +13858,7 @@ entry( index = 912, label = "Ct-CO_Ct-H", - group = + group = """ 1 *1 Ct u0 {2,T} {3,S} 2 *2 Ct u0 {1,T} {4,S} @@ -13871,7 +13871,7 @@ entry( index = 913, label = "Ct-Cd_Ct-H", - group = + group = """ 1 *1 Ct u0 {2,T} {3,S} 2 *2 Ct u0 {1,T} {4,S} @@ -13885,7 +13885,7 @@ entry( index = 914, label = "Ct-Ct_Ct-H", - group = + group = """ 1 *1 Ct u0 {2,T} {3,S} 2 *2 Ct u0 {1,T} {4,S} @@ -13899,7 +13899,7 @@ entry( index = 915, label = "Ct-C=S_Ct-H", - group = + group = """ 1 *1 Ct u0 {2,T} {3,S} 2 *2 Ct u0 {1,T} {4,S} @@ -13912,7 +13912,7 @@ entry( index = 916, label = "Ct-De_Ct-Cs", - group = + group = """ 1 *1 Ct u0 {2,T} {3,S} 2 *2 Ct u0 {1,T} {4,S} @@ -13925,7 +13925,7 @@ entry( index = 917, label = "Ct-Cb_Ct-Cs", - group = + group = """ 1 *1 Ct u0 {2,T} {3,S} 2 *2 Ct u0 {1,T} {4,S} @@ -13938,7 +13938,7 @@ entry( index = 918, label = "Ct-CO_Ct-Cs", - group = + group = """ 1 *1 Ct u0 {2,T} {3,S} 2 *2 Ct u0 {1,T} {4,S} @@ -13951,7 +13951,7 @@ entry( index = 919, label = "Ct-Cd_Ct-Cs", - group = + group = """ 1 *1 Ct u0 {2,T} {3,S} 2 *2 Ct u0 {1,T} {4,S} @@ -13964,7 +13964,7 @@ entry( index = 920, label = "Ct-Ct_Ct-Cs", - group = + group = """ 1 *1 Ct u0 {2,T} {3,S} 2 *2 Ct u0 {1,T} {4,S} @@ -13978,7 +13978,7 @@ entry( index = 921, label = "Ct-CS_Ct-Cs", - group = + group = """ 1 *1 Ct u0 {2,T} {3,S} 2 *2 Ct u0 {1,T} {4,S} @@ -13991,7 +13991,7 @@ entry( index = 922, label = "Ct-De_Ct-De", - group = + group = """ 1 *1 Ct u0 {2,T} {3,S} 2 *2 Ct u0 {1,T} {4,S} @@ -14004,7 +14004,7 @@ entry( index = 923, label = "Ct-Ct_Ct-Ct", - group = + group = """ 1 *1 Ct u0 {2,T} {3,S} 2 *2 Ct u0 {1,T} {4,S} @@ -14017,7 +14017,7 @@ entry( index = 924, label = "Ct-Cd_Ct-Ct", - group = + group = """ 1 *1 Ct u0 {2,T} {3,S} 2 *2 Ct u0 {1,T} {4,S} @@ -14031,7 +14031,7 @@ entry( index = 925, label = "Ct-Ct_Ct-Cd", - group = + group = """ 1 *2 Ct u0 {2,T} {3,S} 2 *1 Ct u0 {1,T} {4,S} @@ -14045,7 +14045,7 @@ entry( index = 926, label = "Ct-Cd_Ct-Cd", - group = + group = """ 1 *1 Ct u0 {2,T} {3,S} 2 *2 Ct u0 {1,T} {4,S} @@ -14060,7 +14060,7 @@ entry( index = 927, label = "Ct-Cd_Ct-Cd_cyc6", - group = + group = """ 1 *1 Ct u0 {2,T} {3,S} 2 *2 Ct u0 {1,T} {4,S} @@ -14075,7 +14075,7 @@ entry( index = 928, label = "Ct-De_Ct-Cb", - group = + group = """ 1 *1 Ct u0 {2,T} {3,S} 2 *2 Ct u0 {1,T} {4,S} @@ -14088,7 +14088,7 @@ entry( index = 929, label = "Ct-Cd_Ct-Cb", - group = + group = """ 1 *1 Ct u0 {2,T} {3,S} 2 *2 Ct u0 {1,T} {4,S} @@ -14101,7 +14101,7 @@ entry( index = 930, label = "Ct-CdCdCb_Ct-Cb_cyc6", - group = + group = """ 1 *1 Ct u0 {2,T} {3,S} 2 *2 Ct u0 {1,T} {4,S} @@ -14116,7 +14116,7 @@ entry( index = 931, label = "Ct-Cb_Ct-Cd", - group = + group = """ 1 *1 Ct u0 {2,T} {4,S} 2 *2 Ct u0 {1,T} {3,S} @@ -14129,7 +14129,7 @@ entry( index = 932, label = "Ct-Cb_Ct-CdCdCb_cyc6", - group = + group = """ 1 *2 Ct u0 {2,T} {3,S} 2 *1 Ct u0 {1,T} {4,S} @@ -14144,7 +14144,7 @@ entry( index = 933, label = "Ct-Cb_Ct-CdCb_cyc5", - group = + group = """ 1 *1 Ct u0 {2,T} {4,S} 2 *2 Ct u0 {1,T} {3,S} @@ -14158,7 +14158,7 @@ entry( index = 934, label = "Ct-O_Ct", - group = + group = """ 1 *1 Ct u0 {2,T} {3,S} 2 *2 Ct u0 {1,T} @@ -14170,7 +14170,7 @@ entry( index = 935, label = "Ct-O_Ct-Cb", - group = + group = """ 1 *1 Ct u0 {2,T} {3,S} 2 *2 Ct u0 {1,T} {4,S} @@ -14183,7 +14183,7 @@ entry( index = 936, label = "Ct_Nt", - group = + group = """ 1 *1 Ct u0 {2,T} 2 *2 [N3t,N5tc] u0 {1,T} @@ -14194,7 +14194,7 @@ entry( index = 937, label = "Ct_N3t", - group = + group = """ 1 *1 Ct u0 {2,T} 2 *2 N3t u0 {1,T} @@ -14205,7 +14205,7 @@ entry( index = 938, label = "Ct-H_N3t", - group = + group = """ 1 *1 Ct u0 {2,T} {3,S} 2 *2 N3t u0 {1,T} @@ -14217,7 +14217,7 @@ entry( index = 939, label = "Ct-NonDe_N3t", - group = + group = """ 1 *1 Ct u0 {2,T} {3,S} 2 *2 N3t u0 {1,T} @@ -14229,7 +14229,7 @@ entry( index = 940, label = "Ct-OneDe_N3t", - group = + group = """ 1 *1 Ct u0 {2,T} {3,S} 2 *2 N3t u0 {1,T} @@ -14241,7 +14241,7 @@ entry( index = 941, label = "Ct_N5t", - group = + group = """ 1 *1 Ct u0 {2,T} 2 *2 N5tc u0 {1,T} @@ -14252,7 +14252,7 @@ entry( index = 942, label = "Od_R", - group = + group = """ 1 *1 O2d u0 {2,D} 2 *2 R!H u0 {1,D} @@ -14263,7 +14263,7 @@ entry( index = 943, label = "Od_CO", - group = + group = """ 1 *2 C u0 {2,D} {3,S} {4,S} 2 *1 O2d u0 {1,D} @@ -14276,7 +14276,7 @@ entry( index = 944, label = "Od_CO-HH", - group = + group = """ 1 *2 CO u0 {2,D} {3,S} {4,S} 2 *1 O2d u0 {1,D} @@ -14289,7 +14289,7 @@ entry( index = 945, label = "Od_CO-NdH", - group = + group = """ 1 *2 CO u0 {2,D} {3,S} {4,S} 2 *1 O2d u0 {1,D} @@ -14302,7 +14302,7 @@ entry( index = 946, label = "Od_CO-CsH", - group = + group = """ 1 *2 CO u0 {2,D} {3,S} {4,S} 2 *1 O2d u0 {1,D} @@ -14315,7 +14315,7 @@ entry( index = 947, label = "Od_CO-NdNd", - group = + group = """ 1 *2 CO u0 {2,D} {3,S} {4,S} 2 *1 O2d u0 {1,D} @@ -14328,7 +14328,7 @@ entry( index = 948, label = "Od_CO-CsCs", - group = + group = """ 1 *2 CO u0 {2,D} {3,S} {4,S} 2 *1 O2d u0 {1,D} @@ -14341,7 +14341,7 @@ entry( index = 949, label = "Od_CO-DeH", - group = + group = """ 1 *2 CO u0 {2,D} {3,S} {4,S} 2 *1 O2d u0 {1,D} @@ -14354,7 +14354,7 @@ entry( index = 950, label = "Od_CO-CdH", - group = + group = """ 1 *2 CO u0 {2,D} {3,S} {4,S} 2 *1 O2d u0 {1,D} @@ -14367,7 +14367,7 @@ entry( index = 951, label = "Od_CO-CtH", - group = + group = """ 1 *2 CO u0 {2,D} {3,S} {4,S} 2 *1 O2d u0 {1,D} @@ -14380,7 +14380,7 @@ entry( index = 952, label = "Od_CO-DeNd", - group = + group = """ 1 *2 CO u0 {2,D} {3,S} {4,S} 2 *1 O2d u0 {1,D} @@ -14393,7 +14393,7 @@ entry( index = 953, label = "Od_CO-CdCs", - group = + group = """ 1 *2 CO u0 {2,D} {3,S} {4,S} 2 *1 O2d u0 {1,D} @@ -14406,7 +14406,7 @@ entry( index = 954, label = "Od_CO-CtCs", - group = + group = """ 1 *2 CO u0 {2,D} {3,S} {4,S} 2 *1 O2d u0 {1,D} @@ -14419,7 +14419,7 @@ entry( index = 955, label = "Od_Cdd", - group = + group = """ 1 *2 C u0 {2,D} {3,D} 2 *1 O2d u0 {1,D} @@ -14431,7 +14431,7 @@ entry( index = 956, label = "Od_Cdd-O2d", - group = + group = """ 1 *1 O2d u0 {2,D} 2 *2 C u0 {1,D} {3,D} @@ -14443,7 +14443,7 @@ entry( index = 957, label = "Od_Nd", - group = + group = """ 1 *1 O2d u0 {2,D} 2 *2 N u0 {1,D} @@ -14454,7 +14454,7 @@ entry( index = 958, label = "Od_N3d", - group = + group = """ 1 *1 O2d u0 {2,D} 2 *2 N3d u0 {1,D} @@ -14465,7 +14465,7 @@ entry( index = 959, label = "Od_N5dc", - group = + group = """ 1 *1 O2d u0 {2,D} 2 *2 N5dc u0 {1,D} @@ -14483,7 +14483,7 @@ entry( index = 961, label = "N1dc_R", - group = + group = """ 1 *1 N1dc u0 p2 {2,D} 2 *2 R!H u0 {1,D} @@ -14494,7 +14494,7 @@ entry( index = 962, label = "N3d_R", - group = + group = """ 1 *1 N3d u0 {2,D} 2 *2 R!H u0 {1,D} @@ -14505,7 +14505,7 @@ entry( index = 963, label = "N3d_Cd", - group = + group = """ 1 *1 N3d u0 {2,D} 2 *2 [Cd,Cdd] u0 {1,D} @@ -14516,7 +14516,7 @@ entry( index = 964, label = "N3d_Cds", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 N3d u0 {1,D} @@ -14529,7 +14529,7 @@ entry( index = 965, label = "N3d-H_Cds", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 N3d u0 {1,D} {5,S} @@ -14543,7 +14543,7 @@ entry( index = 966, label = "N3d-H_Cds-HH", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 N3d u0 {1,D} {5,S} @@ -14557,7 +14557,7 @@ entry( index = 967, label = "N3d-H_Cds-NonDeH", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 N3d u0 {1,D} {5,S} @@ -14571,7 +14571,7 @@ entry( index = 968, label = "N3d-H_Cds-NonDe2", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 N3d u0 {1,D} {5,S} @@ -14585,7 +14585,7 @@ entry( index = 969, label = "N3d-NonDe_Cds", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 N3d u0 {1,D} {5,S} @@ -14599,7 +14599,7 @@ entry( index = 970, label = "N3d-OneDe_Cds", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 N3d u0 {1,D} {5,S} @@ -14613,7 +14613,7 @@ entry( index = 971, label = "N3d_Cdd", - group = + group = """ 1 *1 N3d u0 {2,D} 2 *2 Cdd u0 {1,D} @@ -14624,7 +14624,7 @@ entry( index = 972, label = "N3d_Od", - group = + group = """ 1 *1 N3d u0 {2,D} 2 *2 O2d u0 {1,D} @@ -14635,7 +14635,7 @@ entry( index = 973, label = "N3d-H_Od", - group = + group = """ 1 *1 N3d u0 {2,D} {3,S} 2 *2 O2d u0 {1,D} @@ -14647,7 +14647,7 @@ entry( index = 974, label = "N3d-NonDe_Od", - group = + group = """ 1 *1 N3d u0 {2,D} {3,S} 2 *2 O2d u0 {1,D} @@ -14659,7 +14659,7 @@ entry( index = 975, label = "N3d-OneDe_Od", - group = + group = """ 1 *1 N3d u0 {2,D} {3,S} 2 *2 O2d u0 {1,D} @@ -14671,7 +14671,7 @@ entry( index = 976, label = "N3d_Nd", - group = + group = """ 1 *1 N3d u0 {2,D} 2 *2 N u0 {1,D} @@ -14682,7 +14682,7 @@ entry( index = 977, label = "N3d_N3d", - group = + group = """ 1 *1 N3d u0 {2,D} 2 *2 N3d u0 {1,D} @@ -14693,7 +14693,7 @@ entry( index = 978, label = "N3d-H_N3d", - group = + group = """ 1 *1 N3d u0 {2,D} {3,S} 2 *2 N3d u0 {1,D} @@ -14705,7 +14705,7 @@ entry( index = 979, label = "N3d-H_N3d-H", - group = + group = """ 1 *1 N3d u0 {2,D} {3,S} 2 *2 N3d u0 {1,D} {4,S} @@ -14718,7 +14718,7 @@ entry( index = 980, label = "N3d-H_N3d-NonDe", - group = + group = """ 1 *1 N3d u0 {2,D} {3,S} 2 *2 N3d u0 {1,D} {4,S} @@ -14731,7 +14731,7 @@ entry( index = 981, label = "N3d-H_N3d-OneDe", - group = + group = """ 1 *1 N3d u0 {2,D} {3,S} 2 *2 N3d u0 {1,D} {4,S} @@ -14744,7 +14744,7 @@ entry( index = 982, label = "N3d-NonDe_N3d", - group = + group = """ 1 *1 N3d u0 {2,D} {3,S} 2 *2 N3d u0 {1,D} @@ -14756,7 +14756,7 @@ entry( index = 983, label = "N3d-OneDe_N3d", - group = + group = """ 1 *1 N3d u0 {2,D} {3,S} 2 *2 N3d u0 {1,D} @@ -14768,7 +14768,7 @@ entry( index = 984, label = "N3d_N5dc", - group = + group = """ 1 *1 N3d u0 {2,D} 2 *2 [N5dc,N5tc] u0 {1,D} @@ -14786,7 +14786,7 @@ entry( index = 986, label = "N3t_R", - group = + group = """ 1 *1 N3t u0 {2,T} 2 *2 R!H u0 {1,T} @@ -14797,7 +14797,7 @@ entry( index = 987, label = "N3t_Ct", - group = + group = """ 1 *1 N3t u0 {2,T} 2 *2 Ct u0 {1,T} @@ -14808,7 +14808,7 @@ entry( index = 988, label = "N3t_Ct-H", - group = + group = """ 1 *2 Ct u0 {2,T} {3,S} 2 *1 N3t u0 {1,T} @@ -14820,7 +14820,7 @@ entry( index = 989, label = "N3t_Ct-NonDe", - group = + group = """ 1 *2 Ct u0 {2,T} {3,S} 2 *1 N3t u0 {1,T} @@ -14832,7 +14832,7 @@ entry( index = 990, label = "N3t_Ct-OneDe", - group = + group = """ 1 *2 Ct u0 {2,T} {3,S} 2 *1 N3t u0 {1,T} @@ -14844,7 +14844,7 @@ entry( index = 991, label = "N3t_N3t", - group = + group = """ 1 *1 N3t u0 {2,T} 2 *2 N3t u0 {1,T} @@ -14855,7 +14855,7 @@ entry( index = 992, label = "N5t_R", - group = + group = """ 1 *1 N5tc u0 {2,T} 2 *2 R!H u0 {1,T} @@ -14866,7 +14866,7 @@ entry( index = 993, label = "Sd_R", - group = + group = """ 1 *1 S u0 {2,D} 2 *2 R!H u0 {1,D} @@ -14877,7 +14877,7 @@ entry( index = 994, label = "Sd_Cdd", - group = + group = """ 1 *1 S2d u0 p2 {2,D} 2 *2 Cdd u0 {1,D} {3,D} @@ -14889,7 +14889,7 @@ entry( index = 995, label = "Sd_Cdd-S2d", - group = + group = """ 1 *1 S2d u0 p2 {2,D} 2 *2 Cdd u0 {1,D} {3,D} @@ -14901,7 +14901,7 @@ entry( index = 996, label = "Sd_Cd", - group = + group = """ 1 *2 CS u0 {2,D} {3,S} {4,S} 2 *1 S2d u0 p2 {1,D} @@ -14914,7 +14914,7 @@ entry( index = 997, label = "Sd_Cds-HH", - group = + group = """ 1 *2 CS u0 {2,D} {3,S} {4,S} 2 *1 S2d u0 p2 {1,D} @@ -14927,7 +14927,7 @@ entry( index = 998, label = "Sd_Cds-CsH", - group = + group = """ 1 *2 CS u0 {2,D} {3,S} {4,S} 2 *1 S2d u0 p2 {1,D} @@ -14940,7 +14940,7 @@ entry( index = 999, label = "Sd_Cds-OsH", - group = + group = """ 1 *2 CS u0 {2,D} {3,S} {4,S} 2 *1 S2d u0 p2 {1,D} @@ -14953,7 +14953,7 @@ entry( index = 1000, label = "Sd_Cds-OsCs", - group = + group = """ 1 *2 CS u0 {2,D} {3,S} {4,S} 2 *1 S2d u0 p2 {1,D} @@ -14966,7 +14966,7 @@ entry( index = 1001, label = "Sd_Cds-CsCs", - group = + group = """ 1 *2 CS u0 {2,D} {3,S} {4,S} 2 *1 S2d u0 p2 {1,D} @@ -14979,7 +14979,7 @@ entry( index = 1002, label = "Sd_Cds-OneDeH", - group = + group = """ 1 *2 CS u0 {2,D} {3,S} {4,S} 2 *1 S2d u0 p2 {1,D} @@ -14992,7 +14992,7 @@ entry( index = 1003, label = "Sd_Cds-CtH", - group = + group = """ 1 *2 CS u0 {2,D} {3,S} {4,S} 2 *1 S2d u0 p2 {1,D} @@ -15005,7 +15005,7 @@ entry( index = 1004, label = "Sd_Cds-CbH", - group = + group = """ 1 *2 CS u0 {2,D} {3,S} {4,S} 2 *1 S2d u0 p2 {1,D} @@ -15018,7 +15018,7 @@ entry( index = 1005, label = "Sd_Cds-COH", - group = + group = """ 1 *2 CS u0 {2,D} {3,S} {4,S} 2 *1 S2d u0 p2 {1,D} @@ -15031,7 +15031,7 @@ entry( index = 1006, label = "Sd_Cds-CdH", - group = + group = """ 1 *2 CS u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} @@ -15045,7 +15045,7 @@ entry( index = 1007, label = "Sd_Cds-C=SH", - group = + group = """ 1 *2 CS u0 {2,D} {3,S} {4,S} 2 *1 S2d u0 p2 {1,D} @@ -15058,7 +15058,7 @@ entry( index = 1008, label = "Sd_Cds-OneDeCs", - group = + group = """ 1 *2 CS u0 {2,D} {3,S} {4,S} 2 *1 S2d u0 p2 {1,D} @@ -15071,7 +15071,7 @@ entry( index = 1009, label = "Sd_Cds-CtCs", - group = + group = """ 1 *2 CS u0 {2,D} {3,S} {4,S} 2 *1 S2d u0 p2 {1,D} @@ -15084,7 +15084,7 @@ entry( index = 1010, label = "Sd_Cds-CbCs", - group = + group = """ 1 *2 CS u0 {2,D} {3,S} {4,S} 2 *1 S2d u0 p2 {1,D} @@ -15097,7 +15097,7 @@ entry( index = 1011, label = "Sd_Cds-COCs", - group = + group = """ 1 *2 CS u0 {2,D} {3,S} {4,S} 2 *1 S2d u0 p2 {1,D} @@ -15110,7 +15110,7 @@ entry( index = 1012, label = "Sd_Cds-CdCs", - group = + group = """ 1 *2 CS u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} @@ -15124,7 +15124,7 @@ entry( index = 1013, label = "Sd_Cds-C=SCs", - group = + group = """ 1 *2 CS u0 {2,D} {3,S} {4,S} 2 *1 S2d u0 p2 {1,D} @@ -15137,7 +15137,7 @@ entry( index = 1014, label = "Sd_Cds-TwoDe", - group = + group = """ 1 *2 CS u0 {2,D} {3,S} {4,S} 2 *1 S2d u0 p2 {1,D} @@ -15150,7 +15150,7 @@ entry( index = 1015, label = "Sd_Cds-CtCt", - group = + group = """ 1 *1 S2d u0 p2 {2,D} 2 *2 CS u0 {1,D} {3,S} {4,S} @@ -15163,7 +15163,7 @@ entry( index = 1016, label = "Sd_Cds-CtCb", - group = + group = """ 1 *1 S2d u0 p2 {2,D} 2 *2 CS u0 {1,D} {3,S} {4,S} @@ -15176,7 +15176,7 @@ entry( index = 1017, label = "Sd_Cds-CtCO", - group = + group = """ 1 *1 S2d u0 p2 {2,D} 2 *2 CS u0 {1,D} {3,S} {4,S} @@ -15189,7 +15189,7 @@ entry( index = 1018, label = "Sd_Cds-CbCb", - group = + group = """ 1 *1 S2d u0 p2 {2,D} 2 *2 CS u0 {1,D} {3,S} {4,S} @@ -15202,7 +15202,7 @@ entry( index = 1019, label = "Sd_Cds-CbCO", - group = + group = """ 1 *1 S2d u0 p2 {2,D} 2 *2 CS u0 {1,D} {3,S} {4,S} @@ -15215,7 +15215,7 @@ entry( index = 1020, label = "Sd_Cds-COCO", - group = + group = """ 1 *1 S2d u0 p2 {2,D} 2 *2 CS u0 {1,D} {3,S} {4,S} @@ -15228,7 +15228,7 @@ entry( index = 1021, label = "Sd_Cds-CdCt", - group = + group = """ 1 *1 S2d u0 p2 {2,D} 2 *2 CS u0 {1,D} {3,S} {4,S} @@ -15242,7 +15242,7 @@ entry( index = 1022, label = "Sd_Cds-CdCb", - group = + group = """ 1 *1 S2d u0 p2 {2,D} 2 *2 CS u0 {1,D} {3,S} {4,S} @@ -15256,7 +15256,7 @@ entry( index = 1023, label = "Sd_Cds-CdCO", - group = + group = """ 1 *1 S2d u0 p2 {2,D} 2 *2 CS u0 {1,D} {3,S} {4,S} @@ -15270,7 +15270,7 @@ entry( index = 1024, label = "Sd_Cds-CtC=S", - group = + group = """ 1 *1 S2d u0 p2 {2,D} 2 *2 CS u0 {1,D} {3,S} {4,S} @@ -15283,7 +15283,7 @@ entry( index = 1025, label = "Sd_Cds-CbC=S", - group = + group = """ 1 *1 S2d u0 p2 {2,D} 2 *2 CS u0 {1,D} {3,S} {4,S} @@ -15296,7 +15296,7 @@ entry( index = 1026, label = "Sd_Cds-COC=S", - group = + group = """ 1 *1 S2d u0 p2 {2,D} 2 *2 CS u0 {1,D} {3,S} {4,S} @@ -15309,7 +15309,7 @@ entry( index = 1027, label = "Sd_Cds-CdCd", - group = + group = """ 1 *1 S2d u0 p2 {2,D} 2 *2 CS u0 {1,D} {3,S} {4,S} @@ -15324,7 +15324,7 @@ entry( index = 1028, label = "Sd_Cds-CdC=S", - group = + group = """ 1 *1 S2d u0 p2 {2,D} 2 *2 CS u0 {1,D} {3,S} {4,S} @@ -15338,7 +15338,7 @@ entry( index = 1029, label = "Sd_Cds-C=SC=S", - group = + group = """ 1 *1 S2d u0 p2 {2,D} 2 *2 CS u0 {1,D} {3,S} {4,S} @@ -15351,7 +15351,7 @@ entry( index = 1030, label = "HJ", - group = + group = """ 1 *3 H u1 """, @@ -15368,7 +15368,7 @@ entry( index = 1032, label = "C_quintet", - group = + group = """ 1 *3 C u4 p0 """, @@ -15378,7 +15378,7 @@ entry( index = 1033, label = "C_triplet", - group = + group = """ 1 *3 C u2 p1 """, @@ -15395,7 +15395,7 @@ entry( index = 1035, label = "N_atom_quartet", - group = + group = """ 1 *3 N u3 p1 """, @@ -15405,7 +15405,7 @@ entry( index = 1036, label = "N_atom_doublet", - group = + group = """ 1 *3 N u1 p2 """, @@ -15415,7 +15415,7 @@ entry( index = 1037, label = "CH_quartet", - group = + group = """ 1 *3 Cs u3 p0 {2,S} 2 H u0 {1,S} @@ -15426,7 +15426,7 @@ entry( index = 1038, label = "CH_doublet", - group = + group = """ 1 *3 C u1 p1 {2,S} 2 H u0 {1,S} @@ -15437,7 +15437,7 @@ entry( index = 1039, label = "Y_1centerbirad", - group = + group = """ 1 *3 R!H u2 """, @@ -15447,7 +15447,7 @@ entry( index = 1040, label = "O_atom_triplet", - group = + group = """ 1 *3 O u2 """, @@ -15457,7 +15457,7 @@ entry( index = 1041, label = "SJJ", - group = + group = """ 1 *3 S u2 """, @@ -15467,7 +15467,7 @@ entry( index = 1042, label = "CH2_triplet", - group = + group = """ 1 *3 C u2 {2,S} {3,S} 2 H u0 {1,S} @@ -15479,7 +15479,7 @@ entry( index = 1043, label = "CO_birad", - group = + group = """ 1 *3 C u2 {2,D} 2 O2d u0 {1,D} @@ -15490,7 +15490,7 @@ entry( index = 1044, label = "NH_triplet", - group = + group = """ 1 *3 N3s u2 {2,S} 2 H u0 {1,S} @@ -15501,7 +15501,7 @@ entry( index = 1045, label = "CJ", - group = + group = """ 1 *3 C u1 p0 """, @@ -15511,7 +15511,7 @@ entry( index = 1046, label = "CbJ", - group = + group = """ 1 *3 Cb u1 p0 """, @@ -15521,7 +15521,7 @@ entry( index = 1047, label = "CtJ", - group = + group = """ 1 *3 Ct u1 p0 {2,T} 2 R!H u0 {1,T} @@ -15532,7 +15532,7 @@ entry( index = 1048, label = "CtJ_Ct", - group = + group = """ 1 *3 Ct u1 p0 {2,T} 2 Ct u0 {1,T} @@ -15543,7 +15543,7 @@ entry( index = 1049, label = "CtJ_N3t", - group = + group = """ 1 *3 Ct u1 p0 {2,T} 2 N3t u0 {1,T} @@ -15554,7 +15554,7 @@ entry( index = 1050, label = "C2b", - group = + group = """ 1 *3 C u1 p0 {2,T} 2 C u1 {1,T} @@ -15565,7 +15565,7 @@ entry( index = 1051, label = "C=SJ", - group = + group = """ 1 *3 CS u1 p0 {2,S} 2 R u0 {1,S} @@ -15576,7 +15576,7 @@ entry( index = 1052, label = "C=SJ-H", - group = + group = """ 1 *3 CS u1 p0 {2,S} 2 H u0 {1,S} @@ -15587,7 +15587,7 @@ entry( index = 1053, label = "C=SJ-Cs", - group = + group = """ 1 *3 CS u1 p0 {2,S} 2 Cs u0 {1,S} @@ -15598,7 +15598,7 @@ entry( index = 1054, label = "C=SJ-Ct", - group = + group = """ 1 *3 CS u1 p0 {2,S} 2 Ct u0 {1,S} @@ -15609,7 +15609,7 @@ entry( index = 1055, label = "C=SJ-Cb", - group = + group = """ 1 *3 CS u1 p0 {2,S} 2 Cb u0 {1,S} @@ -15620,7 +15620,7 @@ entry( index = 1056, label = "C=SJ-CO", - group = + group = """ 1 *3 CS u1 p0 {2,S} 2 CO u0 {1,S} @@ -15631,7 +15631,7 @@ entry( index = 1057, label = "C=SJ-O2s", - group = + group = """ 1 *3 CS u1 p0 {2,S} 2 O2s u0 {1,S} @@ -15642,7 +15642,7 @@ entry( index = 1058, label = "C=SJ-S2s", - group = + group = """ 1 *3 CS u1 p0 {2,S} 2 S2s u0 {1,S} @@ -15653,7 +15653,7 @@ entry( index = 1059, label = "C=SJ-Cd", - group = + group = """ 1 *3 CS u1 p0 {2,S} 2 Cd u0 {1,S} {3,D} @@ -15665,7 +15665,7 @@ entry( index = 1060, label = "C=SJ-C=S", - group = + group = """ 1 *3 CS u1 p0 {2,S} 2 CS u0 {1,S} @@ -15676,7 +15676,7 @@ entry( index = 1061, label = "CO_rad", - group = + group = """ 1 *3 C u1 p0 {2,D} {3,S} 2 O u0 {1,D} @@ -15688,7 +15688,7 @@ entry( index = 1062, label = "CO_pri_rad", - group = + group = """ 1 *3 C u1 p0 {2,D} {3,S} 2 O u0 {1,D} @@ -15700,7 +15700,7 @@ entry( index = 1063, label = "CO_sec_rad", - group = + group = """ 1 *3 C u1 p0 {2,D} {3,S} 2 O u0 {1,D} @@ -15712,7 +15712,7 @@ entry( index = 1064, label = "CO_rad/NonDe", - group = + group = """ 1 *3 C u1 p0 {2,D} {3,S} 2 O u0 {1,D} @@ -15724,7 +15724,7 @@ entry( index = 1065, label = "CO_rad/OneDe", - group = + group = """ 1 *3 C u1 p0 {2,D} {3,S} 2 O u0 {1,D} @@ -15736,7 +15736,7 @@ entry( index = 1066, label = "CsJ", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 R u0 {1,S} @@ -15749,7 +15749,7 @@ entry( index = 1067, label = "CsJ-HHH", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 H u0 {1,S} @@ -15762,7 +15762,7 @@ entry( index = 1068, label = "CsJ-CsHH", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 Cs u0 {1,S} @@ -15775,7 +15775,7 @@ entry( index = 1069, label = "CsJ-CsCsH", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 Cs u0 {1,S} @@ -15788,7 +15788,7 @@ entry( index = 1070, label = "CsJ-CsCsCs", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 Cs u0 {1,S} @@ -15801,7 +15801,7 @@ entry( index = 1071, label = "CsJ-OsHH", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 O2s u0 {1,S} @@ -15814,7 +15814,7 @@ entry( index = 1072, label = "CsJ-OsCsH", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 O2s u0 {1,S} @@ -15827,7 +15827,7 @@ entry( index = 1073, label = "CsJ-OsCsCs", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 O2s u0 {1,S} @@ -15840,7 +15840,7 @@ entry( index = 1074, label = "CsJ-OsOsH", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 O2s u0 {1,S} @@ -15853,7 +15853,7 @@ entry( index = 1075, label = "CsJ-OsOsCs", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 O2s u0 {1,S} @@ -15866,7 +15866,7 @@ entry( index = 1076, label = "CsJ-OsOsOs", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 O2s u0 {1,S} @@ -15879,7 +15879,7 @@ entry( index = 1077, label = "CsJ-SsHH", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 S2s u0 {1,S} @@ -15892,7 +15892,7 @@ entry( index = 1078, label = "CsJ-SsCsH", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 S2s u0 {1,S} @@ -15905,7 +15905,7 @@ entry( index = 1079, label = "CsJ-SsCsCs", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 S2s u0 {1,S} @@ -15918,7 +15918,7 @@ entry( index = 1080, label = "CsJ-SsSsH", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 S2s u0 {1,S} @@ -15931,7 +15931,7 @@ entry( index = 1081, label = "CsJ-SsSsCs", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 S2s u0 {1,S} @@ -15944,7 +15944,7 @@ entry( index = 1082, label = "CsJ-SsSsSs", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 S2s u0 {1,S} @@ -15957,7 +15957,7 @@ entry( index = 1083, label = "CsJ-NsHH", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 H u0 {1,S} @@ -15970,7 +15970,7 @@ entry( index = 1084, label = "CsJ-NsCsH", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 H u0 {1,S} @@ -15983,7 +15983,7 @@ entry( index = 1085, label = "CsJ-OneDe", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} @@ -15996,7 +15996,7 @@ entry( index = 1086, label = "CsJ-OneDeHH", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} @@ -16009,7 +16009,7 @@ entry( index = 1087, label = "CsJ-CtHH", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 Ct u0 {1,S} @@ -16022,7 +16022,7 @@ entry( index = 1088, label = "CsJ-CbHH", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 Cb u0 {1,S} @@ -16035,7 +16035,7 @@ entry( index = 1089, label = "CsJ-COHH", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 CO u0 {1,S} @@ -16048,7 +16048,7 @@ entry( index = 1090, label = "CsJ-CdHH", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 Cd u0 {1,S} {5,D} @@ -16062,7 +16062,7 @@ entry( index = 1091, label = "CsJ-(CdC)HH", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 Cd u0 {1,S} {5,D} {6,S} @@ -16077,7 +16077,7 @@ entry( index = 1092, label = "CsJ-C=SHH", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 CS u0 {1,S} @@ -16090,7 +16090,7 @@ entry( index = 1093, label = "CsJ-OneDeCsH", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} @@ -16103,7 +16103,7 @@ entry( index = 1094, label = "CsJ-CtCsH", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 Ct u0 {1,S} @@ -16116,7 +16116,7 @@ entry( index = 1095, label = "CsJ-CbCsH", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 Cb u0 {1,S} @@ -16129,7 +16129,7 @@ entry( index = 1096, label = "CsJ-COCsH", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 CO u0 {1,S} @@ -16142,7 +16142,7 @@ entry( index = 1097, label = "CsJ-CdCsH", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 Cd u0 {1,S} {5,D} @@ -16156,7 +16156,7 @@ entry( index = 1098, label = "CsJ-C=SCsH", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 CS u0 {1,S} @@ -16169,7 +16169,7 @@ entry( index = 1099, label = "CsJ-OneDeOsH", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} @@ -16182,7 +16182,7 @@ entry( index = 1100, label = "CsJ-OneDeSsH", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} @@ -16195,7 +16195,7 @@ entry( index = 1101, label = "CsJ-OneDeCsCs", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} @@ -16208,7 +16208,7 @@ entry( index = 1102, label = "CsJ-CtCsCs", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 Ct u0 {1,S} @@ -16221,7 +16221,7 @@ entry( index = 1103, label = "CsJ-CbCsCs", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 Cb u0 {1,S} @@ -16234,7 +16234,7 @@ entry( index = 1104, label = "CsJ-COCsCs", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 CO u0 {1,S} @@ -16247,7 +16247,7 @@ entry( index = 1105, label = "CsJ-CdCsCs", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 Cd u0 {1,S} {5,D} @@ -16261,7 +16261,7 @@ entry( index = 1106, label = "CsJ-C=SCsCs", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 CS u0 {1,S} @@ -16274,7 +16274,7 @@ entry( index = 1107, label = "CsJ-OneDeOsCs", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} @@ -16287,7 +16287,7 @@ entry( index = 1108, label = "CsJ-OneDeSsCs", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} @@ -16300,7 +16300,7 @@ entry( index = 1109, label = "CsJ-OneDeOsOs", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} @@ -16313,7 +16313,7 @@ entry( index = 1110, label = "CsJ-OneDeOsSs", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} @@ -16326,7 +16326,7 @@ entry( index = 1111, label = "CsJ-OneDeSsSs", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} @@ -16339,7 +16339,7 @@ entry( index = 1112, label = "CsJ-OneDeNsH", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 H u0 {1,S} @@ -16352,7 +16352,7 @@ entry( index = 1113, label = "CsJ-OneDeNsCs", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} @@ -16365,7 +16365,7 @@ entry( index = 1114, label = "CsJ-TwoDe", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} @@ -16378,7 +16378,7 @@ entry( index = 1115, label = "CsJ-TwoDeH", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} @@ -16391,7 +16391,7 @@ entry( index = 1116, label = "CsJ-CtCtH", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 Ct u0 {1,S} @@ -16404,7 +16404,7 @@ entry( index = 1117, label = "CsJ-CtCbH", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 Ct u0 {1,S} @@ -16417,7 +16417,7 @@ entry( index = 1118, label = "CsJ-CtCOH", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 Ct u0 {1,S} @@ -16430,7 +16430,7 @@ entry( index = 1119, label = "CsJ-CbCbH", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 Cb u0 {1,S} @@ -16443,7 +16443,7 @@ entry( index = 1120, label = "CsJ-CbCOH", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 Cb u0 {1,S} @@ -16456,7 +16456,7 @@ entry( index = 1121, label = "CsJ-COCOH", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 CO u0 {1,S} @@ -16469,7 +16469,7 @@ entry( index = 1122, label = "CsJ-CdCtH", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 Cd u0 {1,S} {5,D} @@ -16483,7 +16483,7 @@ entry( index = 1123, label = "CsJ-CdCbH", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 Cd u0 {1,S} {5,D} @@ -16497,7 +16497,7 @@ entry( index = 1124, label = "CsJ-CdCOH", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 Cd u0 {1,S} {5,D} @@ -16511,7 +16511,7 @@ entry( index = 1125, label = "CsJ-CtC=SH", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 Ct u0 {1,S} @@ -16524,7 +16524,7 @@ entry( index = 1126, label = "CsJ-CbC=SH", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 Cb u0 {1,S} @@ -16537,7 +16537,7 @@ entry( index = 1127, label = "CsJ-COC=SH", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 CO u0 {1,S} @@ -16550,7 +16550,7 @@ entry( index = 1128, label = "CsJ-CdCdH", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 Cd u0 {1,S} {5,D} @@ -16565,7 +16565,7 @@ entry( index = 1129, label = "CsJ-CdC=SH", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 Cd u0 {1,S} {5,D} @@ -16579,7 +16579,7 @@ entry( index = 1130, label = "CsJ-C=SC=SH", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 CS u0 {1,S} @@ -16592,7 +16592,7 @@ entry( index = 1131, label = "CsJ-TwoDeCs", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} @@ -16605,7 +16605,7 @@ entry( index = 1132, label = "CsJ-CtCtCs", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 Ct u0 {1,S} @@ -16618,7 +16618,7 @@ entry( index = 1133, label = "CsJ-CtCbCs", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 Ct u0 {1,S} @@ -16631,7 +16631,7 @@ entry( index = 1134, label = "CsJ-CtCOCs", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 Ct u0 {1,S} @@ -16644,7 +16644,7 @@ entry( index = 1135, label = "CsJ-CbCbCs", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 Cb u0 {1,S} @@ -16657,7 +16657,7 @@ entry( index = 1136, label = "CsJ-CbCOCs", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 Cb u0 {1,S} @@ -16670,7 +16670,7 @@ entry( index = 1137, label = "CsJ-COCOCs", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 CO u0 {1,S} @@ -16683,7 +16683,7 @@ entry( index = 1138, label = "CsJ-CdCtCs", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 Cd u0 {1,S} {5,D} @@ -16697,7 +16697,7 @@ entry( index = 1139, label = "CsJ-CdCbCs", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 Cd u0 {1,S} {5,D} @@ -16711,7 +16711,7 @@ entry( index = 1140, label = "CsJ-CdCOCs", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 Cd u0 {1,S} {5,D} @@ -16725,7 +16725,7 @@ entry( index = 1141, label = "CsJ-CtC=SCs", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 Ct u0 {1,S} @@ -16738,7 +16738,7 @@ entry( index = 1142, label = "CsJ-CbC=SCs", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 Cb u0 {1,S} @@ -16751,7 +16751,7 @@ entry( index = 1143, label = "CsJ-COC=SCs", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 CO u0 {1,S} @@ -16764,7 +16764,7 @@ entry( index = 1144, label = "CsJ-CdCdCs", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 Cd u0 {1,S} {5,D} @@ -16779,7 +16779,7 @@ entry( index = 1145, label = "CsJ-CdC=SCs", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 Cd u0 {1,S} {5,D} @@ -16793,7 +16793,7 @@ entry( index = 1146, label = "CsJ-C=SC=SCs", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 CS u0 {1,S} @@ -16806,7 +16806,7 @@ entry( index = 1147, label = "CsJ-TwoDeOs", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} @@ -16819,7 +16819,7 @@ entry( index = 1148, label = "CsJ-TwoDeSs", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} @@ -16832,7 +16832,7 @@ entry( index = 1149, label = "CsJ-ThreeDe", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} @@ -16845,7 +16845,7 @@ entry( index = 1150, label = "CdsJ=Cdd", - group = + group = """ 1 *3 C u1 p0 {2,D} {3,S} 2 C u0 {1,D} {4,D} @@ -16858,7 +16858,7 @@ entry( index = 1151, label = "CdsJ", - group = + group = """ 1 C u0 {2,D} {3,S} {4,S} 2 *3 C u1 p0 {1,D} {5,S} @@ -16872,7 +16872,7 @@ entry( index = 1152, label = "CdsJ-H", - group = + group = """ 1 C u0 {2,D} {3,S} {4,S} 2 *3 C u1 p0 {1,D} {5,S} @@ -16886,7 +16886,7 @@ entry( index = 1153, label = "CdsJ-(CdCb)H", - group = + group = """ 1 *3 Cd u1 p0 {2,D} {3,S} 2 Cd u0 {1,D} {4,S} {5,S} @@ -16900,7 +16900,7 @@ entry( index = 1154, label = "CdsJ-Cs", - group = + group = """ 1 C u0 {2,D} {3,S} {4,S} 2 *3 C u1 p0 {1,D} {5,S} @@ -16914,7 +16914,7 @@ entry( index = 1155, label = "CdsJ-Ct", - group = + group = """ 1 C u0 {2,D} {3,S} {4,S} 2 *3 C u1 p0 {1,D} {5,S} @@ -16928,7 +16928,7 @@ entry( index = 1156, label = "CdsJ-Cb", - group = + group = """ 1 C u0 {2,D} {3,S} {4,S} 2 *3 C u1 p0 {1,D} {5,S} @@ -16942,7 +16942,7 @@ entry( index = 1157, label = "CdsJ-CO", - group = + group = """ 1 C u0 {2,D} {3,S} {4,S} 2 *3 C u1 p0 {1,D} {5,S} @@ -16956,7 +16956,7 @@ entry( index = 1158, label = "CdsJ-O2s", - group = + group = """ 1 *3 C u1 p0 {2,D} {3,S} 2 C u0 {1,D} {4,S} {5,S} @@ -16970,7 +16970,7 @@ entry( index = 1159, label = "CdsJ-S2s", - group = + group = """ 1 *3 C u1 p0 {2,D} {3,S} 2 C u0 {1,D} {4,S} {5,S} @@ -16984,7 +16984,7 @@ entry( index = 1160, label = "CdsJ-Cd", - group = + group = """ 1 C u0 {2,D} {4,S} {5,S} 2 *3 C u1 p0 {1,D} {3,S} @@ -16999,7 +16999,7 @@ entry( index = 1161, label = "CdsJ-C=S", - group = + group = """ 1 C u0 {2,D} {3,S} {4,S} 2 *3 C u1 p0 {1,D} {5,S} @@ -17020,7 +17020,7 @@ entry( index = 1163, label = "OJ_pri", - group = + group = """ 1 *3 O u1 {2,S} 2 H u0 {1,S} @@ -17031,7 +17031,7 @@ entry( index = 1164, label = "OJ_sec", - group = + group = """ 1 *3 O u1 {2,S} 2 R!H u0 {1,S} @@ -17042,7 +17042,7 @@ entry( index = 1165, label = "OJ-NonDe", - group = + group = """ 1 *3 O u1 {2,S} 2 [Cs,O2s,S2s,N3s,N5sc] u0 {1,S} @@ -17053,7 +17053,7 @@ entry( index = 1166, label = "O_rad/NonDe", - group = + group = """ 1 *3 O u1 {2,S} 2 [Cs,O2s,S2s] u0 {1,S} @@ -17064,7 +17064,7 @@ entry( index = 1167, label = "OJ-Cs", - group = + group = """ 1 *3 O u1 {2,S} 2 Cs u0 {1,S} @@ -17075,7 +17075,7 @@ entry( index = 1168, label = "OJ-O2s", - group = + group = """ 1 *3 O u1 {2,S} 2 O2s u0 {1,S} @@ -17086,7 +17086,7 @@ entry( index = 1169, label = "OJ-Ns", - group = + group = """ 1 *3 O u1 {2,S} 2 [N3s,N5sc] u0 {1,S} @@ -17097,7 +17097,7 @@ entry( index = 1170, label = "OJ-OneDe", - group = + group = """ 1 *3 O u1 {2,S} 2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} @@ -17108,7 +17108,7 @@ entry( index = 1171, label = "O_rad/OneDe", - group = + group = """ 1 *3 O u1 {2,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} @@ -17119,7 +17119,7 @@ entry( index = 1172, label = "OJ-OneDeN", - group = + group = """ 1 *3 O u1 {2,S} 2 [N3d,N5dc] u0 {1,S} @@ -17130,7 +17130,7 @@ entry( index = 1173, label = "OJ-NO", - group = + group = """ 1 *3 O u1 {2,S} 2 [N3d,N5dc] u0 {1,S} {3,D} @@ -17142,7 +17142,7 @@ entry( index = 1174, label = "O2b", - group = + group = """ 1 *3 O u1 {2,S} 2 O u1 {1,S} @@ -17153,7 +17153,7 @@ entry( index = 1175, label = "SJ", - group = + group = """ 1 *3 S u1 """, @@ -17163,7 +17163,7 @@ entry( index = 1176, label = "SsJ", - group = + group = """ 1 *3 S2s u1 p2 {2,S} 2 R u0 {1,S} @@ -17174,7 +17174,7 @@ entry( index = 1177, label = "SsJ-H", - group = + group = """ 1 *3 S2s u1 p2 {2,S} 2 H u0 {1,S} @@ -17185,7 +17185,7 @@ entry( index = 1178, label = "SsJ-Cs", - group = + group = """ 1 *3 S2s u1 p2 {2,S} 2 Cs u0 {1,S} @@ -17196,7 +17196,7 @@ entry( index = 1179, label = "SsJ-S2s", - group = + group = """ 1 *3 S2s u1 p2 {2,S} 2 S2s u0 p2 {1,S} @@ -17207,7 +17207,7 @@ entry( index = 1180, label = "SsJ-OneDe", - group = + group = """ 1 *3 S2s u1 p2 {2,S} 2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} @@ -17218,7 +17218,7 @@ entry( index = 1181, label = "SsJ-Ct", - group = + group = """ 1 *3 S2s u1 p2 {2,S} 2 Ct u0 {1,S} @@ -17229,7 +17229,7 @@ entry( index = 1182, label = "SsJ-Cb", - group = + group = """ 1 *3 S2s u1 p2 {2,S} 2 Cb u0 {1,S} @@ -17240,7 +17240,7 @@ entry( index = 1183, label = "SsJ-CO", - group = + group = """ 1 *3 S2s u1 p2 {2,S} 2 CO u0 {1,S} @@ -17251,7 +17251,7 @@ entry( index = 1184, label = "SsJ-Cd", - group = + group = """ 1 Cd u0 {2,S} {3,D} 2 *3 S2s u1 p2 {1,S} @@ -17263,7 +17263,7 @@ entry( index = 1185, label = "SsJ-C=S", - group = + group = """ 1 *3 S2s u1 p2 {2,S} 2 CS u0 {1,S} @@ -17274,7 +17274,7 @@ entry( index = 1186, label = "NJ", - group = + group = """ 1 *3 N u1 """, @@ -17284,7 +17284,7 @@ entry( index = 1187, label = "N3J", - group = + group = """ 1 *3 [N3s,N3d] u1 """, @@ -17294,7 +17294,7 @@ entry( index = 1188, label = "N3sJ", - group = + group = """ 1 *3 N3s u1 """, @@ -17304,7 +17304,7 @@ entry( index = 1189, label = "NH2J", - group = + group = """ 1 *3 N3s u1 {2,S} {3,S} 2 H u0 {1,S} @@ -17316,7 +17316,7 @@ entry( index = 1190, label = "N3sJ-NonDeH", - group = + group = """ 1 *3 N3s u1 {2,S} {3,S} 2 [O2s,S2s,N3s,N5sc,Cs] u0 {1,S} @@ -17328,7 +17328,7 @@ entry( index = 1191, label = "N3sJ-CsH", - group = + group = """ 1 *3 N3s u1 {2,S} {3,S} 2 Cs u0 {1,S} @@ -17340,7 +17340,7 @@ entry( index = 1192, label = "N3sJ-OsH", - group = + group = """ 1 *3 N3s u1 {2,S} {3,S} 2 O2s u0 {1,S} @@ -17352,7 +17352,7 @@ entry( index = 1193, label = "N3sJ-NsH", - group = + group = """ 1 *3 N3s u1 {2,S} {3,S} 2 [N3s,N5sc] u0 {1,S} @@ -17364,7 +17364,7 @@ entry( index = 1194, label = "N3sJ-NonDe2", - group = + group = """ 1 *3 N3s u1 {2,S} {3,S} 2 [O2s,Cs,N3s,N5sc,S2s] u0 {1,S} @@ -17376,7 +17376,7 @@ entry( index = 1195, label = "N3sJ-OneDeH", - group = + group = """ 1 *3 N3s u1 {2,S} {3,S} 2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} @@ -17388,7 +17388,7 @@ entry( index = 1196, label = "N3sJ-OneDeCs", - group = + group = """ 1 *3 N3s u1 {2,S} {3,S} 2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} @@ -17400,7 +17400,7 @@ entry( index = 1197, label = "N3sJ-TwoDe", - group = + group = """ 1 *3 N3s u1 {2,S} {3,S} 2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} @@ -17412,7 +17412,7 @@ entry( index = 1198, label = "N3dJ", - group = + group = """ 1 *3 N3d u1 """, @@ -17422,7 +17422,7 @@ entry( index = 1199, label = "N3dJ_C", - group = + group = """ 1 *3 N3d u1 {2,D} 2 C u0 {1,D} @@ -17433,7 +17433,7 @@ entry( index = 1200, label = "N3dJ_O", - group = + group = """ 1 *3 N3d u1 {2,D} 2 O2d u0 {1,D} @@ -17444,7 +17444,7 @@ entry( index = 1201, label = "N3dJ_N", - group = + group = """ 1 *3 N3d u1 {2,D} 2 N u0 {1,D} @@ -17455,7 +17455,7 @@ entry( index = 1202, label = "Cb-naphthalene_Cb-naphthalene", - group = + group = """ 1 *1 Cbf u0 {2,B} {3,B} {5,B} 2 *2 Cbf u0 {1,B} {4,B} {6,B} @@ -17472,7 +17472,7 @@ entry( index = 1203, label = "Cb-indane_Cb-indane", - group = + group = """ 1 *1 Cb u0 {2,B} {3,B} {5,[S,B]} 2 *2 Cb u0 {1,B} {4,B} {6,[S,B]} @@ -17488,7 +17488,7 @@ entry( index = 1204, label = "Cb-tetralin_Cb-tetralin", - group = + group = """ 1 *1 [Cb,Cbf] u0 {2,B} {3,B} {5,[S,B]} 2 *2 [Cb,Cbf] u0 {1,B} {4,B} {6,[S,B]} @@ -17505,7 +17505,7 @@ entry( index = 1205, label = "Cds-CsH_Cds-CbH-indene", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -17521,7 +17521,7 @@ entry( index = 1206, label = "Cds-CsH_Cds-CbH-dihydronaphthalene", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -17539,7 +17539,7 @@ entry( index = 1207, label = "Cds-CsH_Cds-CbCs-dihydronaphthalene", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -17556,7 +17556,7 @@ entry( index = 1208, label = "Cb-H-Ortho_Cb-C-fused", - group = + group = """ 1 *1 Cb u0 {2,B} {3,S} 2 *2 Cb u0 {1,B} {4,S} {5,B} @@ -17570,7 +17570,7 @@ entry( index = 1209, label = "Cb-H-Para_Cb-H-fused", - group = + group = """ 1 *1 Cb u0 {2,B} {7,S} {9,B} 2 *2 Cb u0 {1,B} {4,B} {6,S} @@ -17590,7 +17590,7 @@ entry( index = 1210, label = "Cb-H_Cb-CbfH", - group = + group = """ 1 *1 Cb u0 {2,B} {3,S} 2 *2 Cb u0 {1,B} {4,S} {5,B} @@ -17604,7 +17604,7 @@ entry( index = 1211, label = "Cb-R!H_Cbf-R!H", - group = + group = """ 1 *1 [Cb,Cbf] u0 {2,B} {3,B} {5,[S,B]} 2 *2 Cbf u0 {1,B} {4,B} {6,[S,B]} @@ -17616,6 +17616,16 @@ kinetics = None, ) +entry( + index = 1212, + label = "LiJ", + group = +""" +1 *3 Li u1 +""", + kinetics = None, +) + tree( """ L1: R_R @@ -18659,6 +18669,7 @@ L5: Sd_Cds-C=SC=S L1: YJ L2: HJ + L2: LiJ L2: Y_1centerquadrad L3: C_quintet L3: C_triplet @@ -18835,15 +18846,48 @@ forbidden( label = "O2d", - group = + group = """ 1 *1 O u0 {2,D} 2 *2 O u0 {1,D} """, shortDesc = u"""""", - longDesc = + longDesc = +u""" + +""", +) + +forbidden( + label = "carbonaterad", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 O u0 {1,S} +3 O u0 {1,S} +4 O u0 {1,S} +""", + shortDesc = u"""""", + longDesc = u""" """, ) +forbidden( + label = "carbonatebreak", + group = +""" +1 *3 C u0 {2,S} {3,S} {4,S} {5,S} +2 O u0 {1,S} +3 O u0 {1,S} +4 O u0 {1,S} +5 *1 R!H u0 {1,S} {6,[S,D]} +6 *2 R!H u1 {5,[S,D]} +""", + shortDesc = u"""""", + longDesc = +u""" + +""", +) \ No newline at end of file diff --git a/input/kinetics/families/R_Addition_MultipleBond/training/dictionary.txt b/input/kinetics/families/R_Addition_MultipleBond/training/dictionary.txt index 32129370e3..52bbc490f2 100644 --- a/input/kinetics/families/R_Addition_MultipleBond/training/dictionary.txt +++ b/input/kinetics/families/R_Addition_MultipleBond/training/dictionary.txt @@ -83879,870 +83879,870 @@ C12H16-2 28 H u0 p0 c0 {10,S} C12H14-3 -1 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} -2 C u0 p0 c0 {1,S} {3,S} {16,S} {17,S} -3 C u0 p0 c0 {2,S} {4,S} {18,S} {19,S} -4 C u0 p0 c0 {3,S} {5,S} {12,S} {20,S} -5 *1 C u0 p0 c0 {4,S} {6,D} {21,S} -6 *2 C u0 p0 c0 {5,D} {7,S} {22,S} -7 C u0 p0 c0 {6,S} {8,B} {12,B} -8 C u0 p0 c0 {7,B} {9,B} {23,S} -9 C u0 p0 c0 {8,B} {10,B} {24,S} -10 C u0 p0 c0 {9,B} {11,B} {25,S} -11 C u0 p0 c0 {10,B} {12,B} {26,S} -12 C u0 p0 c0 {4,S} {7,B} {11,B} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {1,S} -15 H u0 p0 c0 {1,S} -16 H u0 p0 c0 {2,S} -17 H u0 p0 c0 {2,S} -18 H u0 p0 c0 {3,S} -19 H u0 p0 c0 {3,S} -20 H u0 p0 c0 {4,S} -21 H u0 p0 c0 {5,S} -22 H u0 p0 c0 {6,S} -23 H u0 p0 c0 {8,S} -24 H u0 p0 c0 {9,S} -25 H u0 p0 c0 {10,S} -26 H u0 p0 c0 {11,S} - -C12H15-74 -multiplicity 2 -1 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} -2 C u0 p0 c0 {1,S} {3,S} {17,S} {18,S} -3 C u0 p0 c0 {2,S} {4,S} {19,S} {20,S} -4 C u0 p0 c0 {3,S} {5,S} {13,S} {21,S} -5 *1 C u0 p0 c0 {4,S} {6,S} {22,S} {23,S} -6 *2 C u1 p0 c0 {5,S} {7,S} {8,S} -7 H u0 p0 c0 {6,S} -8 C u0 p0 c0 {6,S} {9,B} {13,B} -9 C u0 p0 c0 {8,B} {10,B} {24,S} -10 C u0 p0 c0 {9,B} {11,B} {25,S} -11 C u0 p0 c0 {10,B} {12,B} {26,S} -12 C u0 p0 c0 {11,B} {13,B} {27,S} -13 C u0 p0 c0 {4,S} {8,B} {12,B} -14 H u0 p0 c0 {1,S} -15 H u0 p0 c0 {1,S} -16 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {2,S} {5,S} {7,S} {13,S} +2 C u0 p0 c0 {1,S} {3,S} {16,S} {17,S} +3 C u0 p0 c0 {2,S} {4,S} {14,S} {15,S} +4 C u0 p0 c0 {3,S} {18,S} {19,S} {20,S} +5 C u0 p0 c0 {1,S} {6,B} {9,B} +6 C u0 p0 c0 {5,B} {8,S} {10,B} +7 *1 C u0 p0 c0 {1,S} {8,D} {21,S} +8 *2 C u0 p0 c0 {6,S} {7,D} {22,S} +9 C u0 p0 c0 {5,B} {12,B} {26,S} +10 C u0 p0 c0 {6,B} {11,B} {23,S} +11 C u0 p0 c0 {10,B} {12,B} {24,S} +12 C u0 p0 c0 {9,B} {11,B} {25,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {2,S} 17 H u0 p0 c0 {2,S} -18 H u0 p0 c0 {2,S} -19 H u0 p0 c0 {3,S} -20 H u0 p0 c0 {3,S} -21 H u0 p0 c0 {4,S} -22 *3 H u0 p0 c0 {5,S} -23 H u0 p0 c0 {5,S} -24 H u0 p0 c0 {9,S} -25 H u0 p0 c0 {10,S} -26 H u0 p0 c0 {11,S} -27 H u0 p0 c0 {12,S} - -C12H14-4 -1 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} -2 C u0 p0 c0 {1,S} {3,S} {16,S} {17,S} -3 *2 C u0 p0 c0 {2,S} {4,D} {12,S} -4 *1 C u0 p0 c0 {3,D} {5,S} {18,S} -5 C u0 p0 c0 {4,S} {6,S} {19,S} {20,S} -6 C u0 p0 c0 {5,S} {7,S} {21,S} {22,S} -7 C u0 p0 c0 {6,S} {8,B} {12,B} -8 C u0 p0 c0 {7,B} {9,B} {23,S} -9 C u0 p0 c0 {8,B} {10,B} {24,S} -10 C u0 p0 c0 {9,B} {11,B} {25,S} -11 C u0 p0 c0 {10,B} {12,B} {26,S} -12 C u0 p0 c0 {3,S} {7,B} {11,B} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {1,S} -15 H u0 p0 c0 {1,S} -16 H u0 p0 c0 {2,S} -17 H u0 p0 c0 {2,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {5,S} -20 H u0 p0 c0 {5,S} -21 H u0 p0 c0 {6,S} -22 H u0 p0 c0 {6,S} -23 H u0 p0 c0 {8,S} -24 H u0 p0 c0 {9,S} -25 H u0 p0 c0 {10,S} -26 H u0 p0 c0 {11,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {12,S} +26 H u0 p0 c0 {9,S} -C12H15-75 +C12H15-74 multiplicity 2 -1 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +1 C u0 p0 c0 {2,S} {4,S} {6,S} {13,S} 2 C u0 p0 c0 {1,S} {3,S} {16,S} {17,S} -3 *2 C u1 p0 c0 {2,S} {4,S} {12,S} -4 *1 C u0 p0 c0 {3,S} {5,S} {18,S} {19,S} -5 C u0 p0 c0 {4,S} {6,S} {20,S} {21,S} -6 C u0 p0 c0 {5,S} {7,S} {22,S} {23,S} -7 C u0 p0 c0 {6,S} {8,B} {12,B} -8 C u0 p0 c0 {7,B} {9,B} {24,S} -9 C u0 p0 c0 {8,B} {10,B} {25,S} -10 C u0 p0 c0 {9,B} {11,B} {26,S} -11 C u0 p0 c0 {10,B} {12,B} {27,S} -12 C u0 p0 c0 {3,S} {7,B} {11,B} +3 C u0 p0 c0 {2,S} {5,S} {14,S} {15,S} +4 *1 C u0 p0 c0 {1,S} {8,S} {18,S} {19,S} +5 C u0 p0 c0 {3,S} {20,S} {21,S} {22,S} +6 C u0 p0 c0 {1,S} {7,B} {9,B} +7 C u0 p0 c0 {6,B} {8,S} {10,B} +8 *2 C u1 p0 c0 {4,S} {7,S} {23,S} +9 C u0 p0 c0 {6,B} {12,B} {27,S} +10 C u0 p0 c0 {7,B} {11,B} {24,S} +11 C u0 p0 c0 {10,B} {12,B} {25,S} +12 C u0 p0 c0 {9,B} {11,B} {26,S} 13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {1,S} -15 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} 16 H u0 p0 c0 {2,S} 17 H u0 p0 c0 {2,S} 18 *3 H u0 p0 c0 {4,S} 19 H u0 p0 c0 {4,S} 20 H u0 p0 c0 {5,S} 21 H u0 p0 c0 {5,S} -22 H u0 p0 c0 {6,S} -23 H u0 p0 c0 {6,S} -24 H u0 p0 c0 {8,S} -25 H u0 p0 c0 {9,S} -26 H u0 p0 c0 {10,S} -27 H u0 p0 c0 {11,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {9,S} -C12H14-5 -1 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} -2 C u0 p0 c0 {1,S} {3,S} {16,S} {17,S} -3 C u0 p0 c0 {2,S} {4,S} {12,S} {18,S} -4 C u0 p0 c0 {3,S} {5,S} {19,S} {20,S} -5 *1 C u0 p0 c0 {4,S} {6,D} {21,S} -6 *2 C u0 p0 c0 {5,D} {7,S} {22,S} -7 C u0 p0 c0 {6,S} {8,B} {12,B} -8 C u0 p0 c0 {7,B} {9,B} {23,S} -9 C u0 p0 c0 {8,B} {10,B} {24,S} -10 C u0 p0 c0 {9,B} {11,B} {25,S} -11 C u0 p0 c0 {10,B} {12,B} {26,S} -12 C u0 p0 c0 {3,S} {7,B} {11,B} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {1,S} -15 H u0 p0 c0 {1,S} -16 H u0 p0 c0 {2,S} -17 H u0 p0 c0 {2,S} -18 H u0 p0 c0 {3,S} +C12H14-4 +1 C u0 p0 c0 {3,S} {6,S} {17,S} {18,S} +2 C u0 p0 c0 {4,S} {5,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {8,S} {15,S} {16,S} +4 C u0 p0 c0 {2,S} {19,S} {20,S} {21,S} +5 *2 C u0 p0 c0 {2,S} {7,S} {8,D} +6 C u0 p0 c0 {1,S} {7,B} {9,B} +7 C u0 p0 c0 {5,S} {6,B} {10,B} +8 *1 C u0 p0 c0 {3,S} {5,D} {22,S} +9 C u0 p0 c0 {6,B} {11,B} {23,S} +10 C u0 p0 c0 {7,B} {12,B} {26,S} +11 C u0 p0 c0 {9,B} {12,B} {24,S} +12 C u0 p0 c0 {10,B} {11,B} {25,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {1,S} +18 H u0 p0 c0 {1,S} 19 H u0 p0 c0 {4,S} 20 H u0 p0 c0 {4,S} -21 H u0 p0 c0 {5,S} -22 H u0 p0 c0 {6,S} -23 H u0 p0 c0 {8,S} -24 H u0 p0 c0 {9,S} -25 H u0 p0 c0 {10,S} -26 H u0 p0 c0 {11,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {12,S} +26 H u0 p0 c0 {10,S} -C12H15-76 +C12H15-75 multiplicity 2 -1 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} -2 C u0 p0 c0 {1,S} {3,S} {17,S} {18,S} -3 C u0 p0 c0 {2,S} {4,S} {13,S} {19,S} -4 C u0 p0 c0 {3,S} {5,S} {20,S} {21,S} -5 *1 C u0 p0 c0 {4,S} {6,S} {22,S} {23,S} -6 *2 C u1 p0 c0 {5,S} {7,S} {8,S} -7 H u0 p0 c0 {6,S} -8 C u0 p0 c0 {6,S} {9,B} {13,B} -9 C u0 p0 c0 {8,B} {10,B} {24,S} -10 C u0 p0 c0 {9,B} {11,B} {25,S} -11 C u0 p0 c0 {10,B} {12,B} {26,S} -12 C u0 p0 c0 {11,B} {13,B} {27,S} -13 C u0 p0 c0 {3,S} {8,B} {12,B} +1 C u0 p0 c0 {2,S} {3,S} {13,S} {14,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {17,S} {18,S} +3 C u0 p0 c0 {1,S} {7,S} {19,S} {20,S} +4 C u0 p0 c0 {5,S} {6,S} {15,S} {16,S} +5 C u0 p0 c0 {4,S} {21,S} {22,S} {23,S} +6 *2 C u1 p0 c0 {2,S} {4,S} {8,S} +7 C u0 p0 c0 {3,S} {8,B} {9,B} +8 C u0 p0 c0 {6,S} {7,B} {10,B} +9 C u0 p0 c0 {7,B} {11,B} {24,S} +10 C u0 p0 c0 {8,B} {12,B} {27,S} +11 C u0 p0 c0 {9,B} {12,B} {25,S} +12 C u0 p0 c0 {10,B} {11,B} {26,S} +13 H u0 p0 c0 {1,S} 14 H u0 p0 c0 {1,S} -15 H u0 p0 c0 {1,S} -16 H u0 p0 c0 {1,S} -17 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 *3 H u0 p0 c0 {2,S} 18 H u0 p0 c0 {2,S} 19 H u0 p0 c0 {3,S} -20 H u0 p0 c0 {4,S} -21 H u0 p0 c0 {4,S} -22 *3 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} 23 H u0 p0 c0 {5,S} 24 H u0 p0 c0 {9,S} -25 H u0 p0 c0 {10,S} -26 H u0 p0 c0 {11,S} -27 H u0 p0 c0 {12,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {10,S} -C12H12-5 -1 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} -2 C u0 p0 c0 {1,S} {3,S} {16,S} {17,S} -3 *1 C u0 p0 c0 {2,S} {4,B} {12,B} -4 C u0 p0 c0 {3,B} {5,B} {18,S} -5 C u0 p0 c0 {4,B} {6,B} {19,S} -6 C u0 p0 c0 {5,B} {7,B} {20,S} -7 C u0 p0 c0 {6,B} {8,B} {12,B} -8 C u0 p0 c0 {7,B} {9,B} {21,S} -9 C u0 p0 c0 {8,B} {10,B} {22,S} -10 C u0 p0 c0 {9,B} {11,B} {23,S} +C12H14-5 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {13,S} +2 C u0 p0 c0 {1,S} {4,S} {14,S} {15,S} +3 C u0 p0 c0 {1,S} {7,S} {16,S} {17,S} +4 C u0 p0 c0 {2,S} {18,S} {19,S} {20,S} +5 C u0 p0 c0 {1,S} {6,B} {9,B} +6 C u0 p0 c0 {5,B} {8,S} {10,B} +7 *1 C u0 p0 c0 {3,S} {8,D} {21,S} +8 *2 C u0 p0 c0 {6,S} {7,D} {22,S} +9 C u0 p0 c0 {5,B} {12,B} {26,S} +10 C u0 p0 c0 {6,B} {11,B} {23,S} 11 C u0 p0 c0 {10,B} {12,B} {24,S} -12 *2 C u0 p0 c0 {3,B} {7,B} {11,B} +12 C u0 p0 c0 {9,B} {11,B} {25,S} 13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {1,S} -15 H u0 p0 c0 {1,S} -16 H u0 p0 c0 {2,S} -17 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} 18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {5,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {8,S} -22 H u0 p0 c0 {9,S} -23 H u0 p0 c0 {10,S} -24 H u0 p0 c0 {11,S} - -C12H12-6 -1 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} -2 C u0 p0 c0 {1,S} {3,S} {16,S} {17,S} -3 *2 C u0 p0 c0 {2,S} {4,B} {12,B} -4 *1 C u0 p0 c0 {3,B} {5,B} {18,S} -5 C u0 p0 c0 {4,B} {6,B} {19,S} -6 C u0 p0 c0 {5,B} {7,B} {20,S} -7 C u0 p0 c0 {6,B} {8,B} {12,B} -8 C u0 p0 c0 {7,B} {9,B} {21,S} -9 C u0 p0 c0 {8,B} {10,B} {22,S} -10 C u0 p0 c0 {9,B} {11,B} {23,S} -11 C u0 p0 c0 {10,B} {12,B} {24,S} -12 C u0 p0 c0 {3,B} {7,B} {11,B} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {1,S} -15 H u0 p0 c0 {1,S} -16 H u0 p0 c0 {2,S} -17 H u0 p0 c0 {2,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {5,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {8,S} -22 H u0 p0 c0 {9,S} -23 H u0 p0 c0 {10,S} -24 H u0 p0 c0 {11,S} - -C12H12-7 -1 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} -2 C u0 p0 c0 {1,S} {3,S} {16,S} {17,S} -3 C u0 p0 c0 {2,S} {4,B} {12,B} -4 C u0 p0 c0 {3,B} {5,B} {18,S} -5 *2 C u0 p0 c0 {4,B} {6,B} {19,S} -6 *1 C u0 p0 c0 {5,B} {7,B} {20,S} -7 C u0 p0 c0 {6,B} {8,B} {12,B} -8 C u0 p0 c0 {7,B} {9,B} {21,S} -9 C u0 p0 c0 {8,B} {10,B} {22,S} -10 C u0 p0 c0 {9,B} {11,B} {23,S} -11 C u0 p0 c0 {10,B} {12,B} {24,S} -12 C u0 p0 c0 {3,B} {7,B} {11,B} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {1,S} -15 H u0 p0 c0 {1,S} -16 H u0 p0 c0 {2,S} -17 H u0 p0 c0 {2,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {5,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {8,S} -22 H u0 p0 c0 {9,S} -23 H u0 p0 c0 {10,S} -24 H u0 p0 c0 {11,S} - -C12H12-8 -1 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} -2 C u0 p0 c0 {1,S} {3,S} {16,S} {17,S} -3 C u0 p0 c0 {2,S} {4,B} {12,B} -4 C u0 p0 c0 {3,B} {5,B} {18,S} -5 *1 C u0 p0 c0 {4,B} {6,B} {19,S} -6 *2 C u0 p0 c0 {5,B} {7,B} {20,S} -7 C u0 p0 c0 {6,B} {8,B} {12,B} -8 C u0 p0 c0 {7,B} {9,B} {21,S} -9 C u0 p0 c0 {8,B} {10,B} {22,S} -10 C u0 p0 c0 {9,B} {11,B} {23,S} -11 C u0 p0 c0 {10,B} {12,B} {24,S} -12 C u0 p0 c0 {3,B} {7,B} {11,B} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {1,S} -15 H u0 p0 c0 {1,S} -16 H u0 p0 c0 {2,S} -17 H u0 p0 c0 {2,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {5,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {8,S} -22 H u0 p0 c0 {9,S} -23 H u0 p0 c0 {10,S} -24 H u0 p0 c0 {11,S} - -C12H13-53 -multiplicity 2 -1 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} -2 C u0 p0 c0 {1,S} {3,S} {17,S} {18,S} -3 *1 C u0 p0 c0 {2,S} {4,S} {13,S} {19,S} -4 C u0 p0 c0 {3,S} {5,S} {6,D} -5 H u0 p0 c0 {4,S} -6 C u0 p0 c0 {4,D} {7,S} {20,S} -7 C u0 p0 c0 {6,S} {8,D} {21,S} -8 C u0 p0 c0 {7,D} {9,S} {13,S} -9 C u0 p0 c0 {8,S} {10,D} {22,S} -10 C u0 p0 c0 {9,D} {11,S} {23,S} -11 C u0 p0 c0 {10,S} {12,D} {24,S} -12 C u0 p0 c0 {11,D} {13,S} {25,S} -13 *2 C u1 p0 c0 {3,S} {8,S} {12,S} -14 H u0 p0 c0 {1,S} -15 H u0 p0 c0 {1,S} -16 H u0 p0 c0 {1,S} -17 H u0 p0 c0 {2,S} -18 H u0 p0 c0 {2,S} -19 *3 H u0 p0 c0 {3,S} -20 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} 21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {8,S} 23 H u0 p0 c0 {10,S} 24 H u0 p0 c0 {11,S} 25 H u0 p0 c0 {12,S} +26 H u0 p0 c0 {9,S} -C12H13-54 +C12H15-76 multiplicity 2 -1 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} -2 C u0 p0 c0 {1,S} {3,S} {16,S} {17,S} -3 *2 C u1 p0 c0 {2,S} {4,S} {12,S} -4 *1 C u0 p0 c0 {3,S} {5,S} {18,S} {19,S} -5 C u0 p0 c0 {4,S} {6,D} {20,S} -6 C u0 p0 c0 {5,D} {7,S} {21,S} -7 C u0 p0 c0 {6,S} {8,B} {12,B} -8 C u0 p0 c0 {7,B} {9,B} {22,S} -9 C u0 p0 c0 {8,B} {10,B} {23,S} -10 C u0 p0 c0 {9,B} {11,B} {24,S} +1 C u0 p0 c0 {2,S} {3,S} {6,S} {13,S} +2 C u0 p0 c0 {1,S} {4,S} {16,S} {17,S} +3 C u0 p0 c0 {1,S} {5,S} {14,S} {15,S} +4 *1 C u0 p0 c0 {2,S} {8,S} {18,S} {19,S} +5 C u0 p0 c0 {3,S} {20,S} {21,S} {22,S} +6 C u0 p0 c0 {1,S} {7,B} {9,B} +7 C u0 p0 c0 {6,B} {8,S} {10,B} +8 *2 C u1 p0 c0 {4,S} {7,S} {23,S} +9 C u0 p0 c0 {6,B} {12,B} {27,S} +10 C u0 p0 c0 {7,B} {11,B} {24,S} 11 C u0 p0 c0 {10,B} {12,B} {25,S} -12 C u0 p0 c0 {3,S} {7,B} {11,B} +12 C u0 p0 c0 {9,B} {11,B} {26,S} 13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {1,S} -15 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} 16 H u0 p0 c0 {2,S} 17 H u0 p0 c0 {2,S} 18 *3 H u0 p0 c0 {4,S} 19 H u0 p0 c0 {4,S} 20 H u0 p0 c0 {5,S} -21 H u0 p0 c0 {6,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {8,S} 24 H u0 p0 c0 {10,S} 25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {9,S} -C12H13-55 -multiplicity 2 -1 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} -2 C u0 p0 c0 {1,S} {3,S} {17,S} {18,S} -3 C u0 p0 c0 {2,S} {4,D} {13,S} -4 C u0 p0 c0 {3,D} {5,S} {19,S} -5 *2 C u1 p0 c0 {4,S} {6,S} {7,S} -6 H u0 p0 c0 {5,S} -7 *1 C u0 p0 c0 {5,S} {8,S} {20,S} {21,S} -8 C u0 p0 c0 {7,S} {9,B} {13,B} -9 C u0 p0 c0 {8,B} {10,B} {22,S} -10 C u0 p0 c0 {9,B} {11,B} {23,S} -11 C u0 p0 c0 {10,B} {12,B} {24,S} -12 C u0 p0 c0 {11,B} {13,B} {25,S} -13 C u0 p0 c0 {3,S} {8,B} {12,B} +C12H12-5 +1 C u0 p0 c0 {2,S} {3,S} {13,S} {14,S} +2 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +3 *1 C u0 p0 c0 {1,S} {4,B} {6,B} +4 *2 C u0 p0 c0 {3,B} {5,B} {9,B} +5 C u0 p0 c0 {4,B} {7,B} {8,B} +6 C u0 p0 c0 {3,B} {10,B} {18,S} +7 C u0 p0 c0 {5,B} {10,B} {20,S} +8 C u0 p0 c0 {5,B} {11,B} {21,S} +9 C u0 p0 c0 {4,B} {12,B} {24,S} +10 C u0 p0 c0 {6,B} {7,B} {19,S} +11 C u0 p0 c0 {8,B} {12,B} {22,S} +12 C u0 p0 c0 {9,B} {11,B} {23,S} +13 H u0 p0 c0 {1,S} 14 H u0 p0 c0 {1,S} -15 H u0 p0 c0 {1,S} -16 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} 17 H u0 p0 c0 {2,S} -18 H u0 p0 c0 {2,S} -19 H u0 p0 c0 {4,S} -20 *3 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {9,S} -23 H u0 p0 c0 {10,S} -24 H u0 p0 c0 {11,S} -25 H u0 p0 c0 {12,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {11,S} +23 H u0 p0 c0 {12,S} +24 H u0 p0 c0 {9,S} -C12H13-56 -multiplicity 2 -1 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} -2 C u0 p0 c0 {1,S} {3,S} {17,S} {18,S} -3 C u0 p0 c0 {2,S} {4,D} {13,S} -4 C u0 p0 c0 {3,D} {5,S} {19,S} -5 *1 C u0 p0 c0 {4,S} {6,S} {20,S} {21,S} -6 *2 C u1 p0 c0 {5,S} {7,S} {8,S} -7 H u0 p0 c0 {6,S} -8 C u0 p0 c0 {6,S} {9,B} {13,B} -9 C u0 p0 c0 {8,B} {10,B} {22,S} -10 C u0 p0 c0 {9,B} {11,B} {23,S} -11 C u0 p0 c0 {10,B} {12,B} {24,S} -12 C u0 p0 c0 {11,B} {13,B} {25,S} -13 C u0 p0 c0 {3,S} {8,B} {12,B} +C12H12-6 +1 C u0 p0 c0 {2,S} {3,S} {13,S} {14,S} +2 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +3 *2 C u0 p0 c0 {1,S} {4,B} {6,B} +4 C u0 p0 c0 {3,B} {5,B} {9,B} +5 C u0 p0 c0 {4,B} {7,B} {8,B} +6 *1 C u0 p0 c0 {3,B} {10,B} {18,S} +7 C u0 p0 c0 {5,B} {10,B} {20,S} +8 C u0 p0 c0 {5,B} {11,B} {21,S} +9 C u0 p0 c0 {4,B} {12,B} {24,S} +10 C u0 p0 c0 {6,B} {7,B} {19,S} +11 C u0 p0 c0 {8,B} {12,B} {22,S} +12 C u0 p0 c0 {9,B} {11,B} {23,S} +13 H u0 p0 c0 {1,S} 14 H u0 p0 c0 {1,S} -15 H u0 p0 c0 {1,S} -16 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} 17 H u0 p0 c0 {2,S} -18 H u0 p0 c0 {2,S} -19 H u0 p0 c0 {4,S} -20 *3 H u0 p0 c0 {5,S} -21 H u0 p0 c0 {5,S} -22 H u0 p0 c0 {9,S} -23 H u0 p0 c0 {10,S} -24 H u0 p0 c0 {11,S} -25 H u0 p0 c0 {12,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {11,S} +23 H u0 p0 c0 {12,S} +24 H u0 p0 c0 {9,S} -C9H13-76 -multiplicity 2 -1 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} -2 *3 C u0 p0 c0 {1,S} {3,S} {14,S} {15,S} -3 *1 C u0 p0 c0 {2,S} {4,S} {10,S} {16,S} -4 *2 C u1 p0 c0 {3,S} {5,S} {6,S} -5 H u0 p0 c0 {4,S} -6 C u0 p0 c0 {4,S} {7,S} {8,D} -7 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} -8 C u0 p0 c0 {6,D} {9,S} {20,S} -9 C u0 p0 c0 {8,S} {10,D} {21,S} -10 C u0 p0 c0 {3,S} {9,D} {22,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} +C12H12-7 +1 C u0 p0 c0 {2,S} {3,S} {13,S} {14,S} +2 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +3 C u0 p0 c0 {1,S} {4,B} {6,B} +4 C u0 p0 c0 {3,B} {5,B} {9,B} +5 C u0 p0 c0 {4,B} {7,B} {8,B} +6 C u0 p0 c0 {3,B} {10,B} {18,S} +7 *1 C u0 p0 c0 {5,B} {10,B} {20,S} +8 C u0 p0 c0 {5,B} {11,B} {21,S} +9 C u0 p0 c0 {4,B} {12,B} {24,S} +10 *2 C u0 p0 c0 {6,B} {7,B} {19,S} +11 C u0 p0 c0 {8,B} {12,B} {22,S} +12 C u0 p0 c0 {9,B} {11,B} {23,S} 13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {1,S} 15 H u0 p0 c0 {2,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {8,S} -21 H u0 p0 c0 {9,S} -22 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {11,S} +23 H u0 p0 c0 {12,S} +24 H u0 p0 c0 {9,S} -C9H13-77 -multiplicity 2 -1 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} -2 *3 C u0 p0 c0 {1,S} {3,S} {14,S} {15,S} -3 *1 C u0 p0 c0 {2,S} {4,S} {9,S} {16,S} -4 *2 C u1 p0 c0 {3,S} {5,S} {6,S} -5 H u0 p0 c0 {4,S} -6 C u0 p0 c0 {4,S} {7,D} {17,S} -7 C u0 p0 c0 {6,D} {8,S} {18,S} -8 C u0 p0 c0 {7,S} {9,D} {19,S} -9 C u0 p0 c0 {3,S} {8,D} {10,S} -10 C u0 p0 c0 {9,S} {20,S} {21,S} {22,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} +C12H12-8 +1 C u0 p0 c0 {2,S} {3,S} {13,S} {14,S} +2 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +3 C u0 p0 c0 {1,S} {4,B} {6,B} +4 C u0 p0 c0 {3,B} {5,B} {9,B} +5 C u0 p0 c0 {4,B} {7,B} {8,B} +6 C u0 p0 c0 {3,B} {10,B} {18,S} +7 *2 C u0 p0 c0 {5,B} {10,B} {20,S} +8 C u0 p0 c0 {5,B} {11,B} {21,S} +9 C u0 p0 c0 {4,B} {12,B} {24,S} +10 *1 C u0 p0 c0 {6,B} {7,B} {19,S} +11 C u0 p0 c0 {8,B} {12,B} {22,S} +12 C u0 p0 c0 {9,B} {11,B} {23,S} 13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {11,S} +23 H u0 p0 c0 {12,S} +24 H u0 p0 c0 {9,S} + +C12H13-53 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {6,S} {13,S} +2 C u0 p0 c0 {1,S} {3,S} {14,S} {15,S} +3 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} +4 *2 C u1 p0 c0 {1,S} {5,S} {7,S} +5 C u0 p0 c0 {4,S} {8,D} {9,S} +6 C u0 p0 c0 {1,S} {10,D} {19,S} +7 C u0 p0 c0 {4,S} {12,D} {25,S} +8 C u0 p0 c0 {5,D} {10,S} {21,S} +9 C u0 p0 c0 {5,S} {11,D} {22,S} +10 C u0 p0 c0 {6,D} {8,S} {20,S} +11 C u0 p0 c0 {9,D} {12,S} {23,S} +12 C u0 p0 c0 {7,D} {11,S} {24,S} +13 *3 H u0 p0 c0 {1,S} 14 H u0 p0 c0 {2,S} 15 H u0 p0 c0 {2,S} 16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {6,S} 20 H u0 p0 c0 {10,S} -21 H u0 p0 c0 {10,S} -22 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {12,S} +25 H u0 p0 c0 {7,S} -C9H13-78 +C12H13-54 multiplicity 2 -1 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} -2 *3 C u0 p0 c0 {1,S} {3,S} {14,S} {15,S} -3 *1 C u0 p0 c0 {2,S} {4,S} {10,S} {16,S} -4 *2 C u1 p0 c0 {3,S} {5,S} {6,S} -5 H u0 p0 c0 {4,S} -6 C u0 p0 c0 {4,S} {7,D} {17,S} -7 C u0 p0 c0 {6,D} {8,S} {9,S} -8 C u0 p0 c0 {7,S} {18,S} {19,S} {20,S} -9 C u0 p0 c0 {7,S} {10,D} {21,S} -10 C u0 p0 c0 {3,S} {9,D} {22,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {3,S} {4,S} {13,S} {14,S} +2 *1 C u0 p0 c0 {4,S} {7,S} {15,S} {16,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 *2 C u1 p0 c0 {1,S} {2,S} {5,S} +5 C u0 p0 c0 {4,S} {6,B} {10,B} +6 C u0 p0 c0 {5,B} {8,S} {9,B} +7 C u0 p0 c0 {2,S} {8,D} {20,S} +8 C u0 p0 c0 {6,S} {7,D} {21,S} +9 C u0 p0 c0 {6,B} {11,B} {22,S} +10 C u0 p0 c0 {5,B} {12,B} {25,S} +11 C u0 p0 c0 {9,B} {12,B} {23,S} +12 C u0 p0 c0 {10,B} {11,B} {24,S} 13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {2,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {8,S} -21 H u0 p0 c0 {9,S} -22 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {1,S} +15 *3 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {12,S} +25 H u0 p0 c0 {10,S} -C9H13-79 +C12H13-55 multiplicity 2 -1 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} -2 *3 C u0 p0 c0 {1,S} {3,S} {14,S} {15,S} -3 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {10,S} -4 C u0 p0 c0 {3,S} {16,S} {17,S} {18,S} -5 *2 C u1 p0 c0 {3,S} {6,S} {7,S} -6 H u0 p0 c0 {5,S} -7 C u0 p0 c0 {5,S} {8,D} {19,S} -8 C u0 p0 c0 {7,D} {9,S} {20,S} -9 C u0 p0 c0 {8,S} {10,D} {21,S} -10 C u0 p0 c0 {3,S} {9,D} {22,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {3,S} {4,S} {13,S} {14,S} +2 *1 C u0 p0 c0 {5,S} {7,S} {15,S} {16,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {1,S} {6,S} {8,D} +5 C u0 p0 c0 {2,S} {6,B} {9,B} +6 C u0 p0 c0 {4,S} {5,B} {10,B} +7 *2 C u1 p0 c0 {2,S} {8,S} {20,S} +8 C u0 p0 c0 {4,D} {7,S} {21,S} +9 C u0 p0 c0 {5,B} {11,B} {22,S} +10 C u0 p0 c0 {6,B} {12,B} {25,S} +11 C u0 p0 c0 {9,B} {12,B} {23,S} +12 C u0 p0 c0 {10,B} {11,B} {24,S} 13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {1,S} +15 *3 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {12,S} +25 H u0 p0 c0 {10,S} + +C12H13-56 +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {13,S} {14,S} +2 *1 C u0 p0 c0 {7,S} {8,S} {15,S} {16,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {1,S} {5,S} {7,D} +5 C u0 p0 c0 {4,S} {6,B} {10,B} +6 C u0 p0 c0 {5,B} {8,S} {9,B} +7 C u0 p0 c0 {2,S} {4,D} {21,S} +8 *2 C u1 p0 c0 {2,S} {6,S} {20,S} +9 C u0 p0 c0 {6,B} {11,B} {22,S} +10 C u0 p0 c0 {5,B} {12,B} {25,S} +11 C u0 p0 c0 {9,B} {12,B} {23,S} +12 C u0 p0 c0 {10,B} {11,B} {24,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 *3 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {12,S} +25 H u0 p0 c0 {10,S} + +C9H13-76 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {6,S} {7,S} {10,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {11,S} {12,S} +3 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {4,S} {6,S} {8,D} +6 *2 C u1 p0 c0 {1,S} {5,S} {19,S} +7 C u0 p0 c0 {1,S} {9,D} {20,S} +8 C u0 p0 c0 {5,D} {9,S} {21,S} +9 C u0 p0 c0 {7,D} {8,S} {22,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} 16 H u0 p0 c0 {4,S} 17 H u0 p0 c0 {4,S} 18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} + +C9H13-77 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {10,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {11,S} {12,S} +3 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {1,S} {4,S} {7,D} +6 *2 C u1 p0 c0 {1,S} {8,S} {19,S} +7 C u0 p0 c0 {5,D} {9,S} {22,S} +8 C u0 p0 c0 {6,S} {9,D} {20,S} +9 C u0 p0 c0 {7,S} {8,D} {21,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {6,S} 20 H u0 p0 c0 {8,S} 21 H u0 p0 c0 {9,S} -22 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {7,S} + +C9H13-78 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {6,S} {7,S} {10,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {11,S} {12,S} +3 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {4,S} {8,D} {9,S} +6 *2 C u1 p0 c0 {1,S} {8,S} {19,S} +7 C u0 p0 c0 {1,S} {9,D} {20,S} +8 C u0 p0 c0 {5,D} {6,S} {21,S} +9 C u0 p0 c0 {5,S} {7,D} {22,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} + +C9H13-79 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 *2 C u1 p0 c0 {1,S} {7,S} {18,S} +6 C u0 p0 c0 {1,S} {8,D} {19,S} +7 C u0 p0 c0 {5,S} {9,D} {20,S} +8 C u0 p0 c0 {6,D} {9,S} {22,S} +9 C u0 p0 c0 {7,D} {8,S} {21,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {8,S} C14H15-40 multiplicity 2 -1 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} -2 C u0 p0 c0 {1,S} {3,S} {8,D} -3 *2 C u1 p0 c0 {2,S} {4,S} {5,S} -4 H u0 p0 c0 {3,S} -5 *1 C u0 p0 c0 {3,S} {6,S} {9,S} {19,S} -6 C u0 p0 c0 {5,S} {7,D} {20,S} -7 C u0 p0 c0 {6,D} {8,S} {21,S} -8 C u0 p0 c0 {2,D} {7,S} {22,S} -9 *3 C u0 p0 c0 {5,S} {10,S} {23,S} {24,S} -10 C u0 p0 c0 {9,S} {11,D} {15,S} -11 C u0 p0 c0 {10,D} {12,S} {25,S} -12 C u0 p0 c0 {11,S} {13,D} {26,S} -13 C u0 p0 c0 {12,D} {14,S} {27,S} -14 C u0 p0 c0 {13,S} {15,D} {28,S} -15 C u0 p0 c0 {10,S} {14,D} {29,S} -16 H u0 p0 c0 {1,S} -17 H u0 p0 c0 {1,S} -18 H u0 p0 c0 {1,S} -19 H u0 p0 c0 {5,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {9,S} -24 H u0 p0 c0 {9,S} -25 H u0 p0 c0 {11,S} -26 H u0 p0 c0 {12,S} -27 H u0 p0 c0 {13,S} -28 H u0 p0 c0 {14,S} -29 H u0 p0 c0 {15,S} +1 *1 C u0 p0 c0 {2,S} {6,S} {7,S} {15,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {16,S} {17,S} +3 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {2,S} {9,B} {10,B} +5 C u0 p0 c0 {3,S} {6,S} {8,D} +6 *2 C u1 p0 c0 {1,S} {5,S} {21,S} +7 C u0 p0 c0 {1,S} {11,D} {22,S} +8 C u0 p0 c0 {5,D} {11,S} {24,S} +9 C u0 p0 c0 {4,B} {12,B} {25,S} +10 C u0 p0 c0 {4,B} {14,B} {29,S} +11 C u0 p0 c0 {7,D} {8,S} {23,S} +12 C u0 p0 c0 {9,B} {13,B} {26,S} +13 C u0 p0 c0 {12,B} {14,B} {27,S} +14 C u0 p0 c0 {10,B} {13,B} {28,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {13,S} +28 H u0 p0 c0 {14,S} +29 H u0 p0 c0 {10,S} C14H15-41 multiplicity 2 -1 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} -2 C u0 p0 c0 {1,S} {3,D} {8,S} -3 C u0 p0 c0 {2,D} {4,S} {19,S} -4 C u0 p0 c0 {3,S} {5,D} {20,S} -5 C u0 p0 c0 {4,D} {6,S} {21,S} -6 *2 C u1 p0 c0 {5,S} {7,S} {8,S} -7 H u0 p0 c0 {6,S} -8 *1 C u0 p0 c0 {2,S} {6,S} {9,S} {22,S} -9 *3 C u0 p0 c0 {8,S} {10,S} {23,S} {24,S} -10 C u0 p0 c0 {9,S} {11,D} {15,S} -11 C u0 p0 c0 {10,D} {12,S} {25,S} -12 C u0 p0 c0 {11,S} {13,D} {26,S} -13 C u0 p0 c0 {12,D} {14,S} {27,S} -14 C u0 p0 c0 {13,S} {15,D} {28,S} -15 C u0 p0 c0 {10,S} {14,D} {29,S} -16 H u0 p0 c0 {1,S} -17 H u0 p0 c0 {1,S} -18 H u0 p0 c0 {1,S} -19 H u0 p0 c0 {3,S} -20 H u0 p0 c0 {4,S} -21 H u0 p0 c0 {5,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {9,S} -24 H u0 p0 c0 {9,S} -25 H u0 p0 c0 {11,S} -26 H u0 p0 c0 {12,S} -27 H u0 p0 c0 {13,S} -28 H u0 p0 c0 {14,S} -29 H u0 p0 c0 {15,S} +1 *1 C u0 p0 c0 {2,S} {4,S} {6,S} {15,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {16,S} {17,S} +3 C u0 p0 c0 {4,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {1,S} {3,S} {7,D} +5 C u0 p0 c0 {2,S} {8,B} {9,B} +6 *2 C u1 p0 c0 {1,S} {10,S} {21,S} +7 C u0 p0 c0 {4,D} {11,S} {22,S} +8 C u0 p0 c0 {5,B} {12,B} {25,S} +9 C u0 p0 c0 {5,B} {14,B} {29,S} +10 C u0 p0 c0 {6,S} {11,D} {24,S} +11 C u0 p0 c0 {7,S} {10,D} {23,S} +12 C u0 p0 c0 {8,B} {13,B} {26,S} +13 C u0 p0 c0 {12,B} {14,B} {27,S} +14 C u0 p0 c0 {9,B} {13,B} {28,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {13,S} +28 H u0 p0 c0 {14,S} +29 H u0 p0 c0 {9,S} C14H15-42 multiplicity 2 -1 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} -2 C u0 p0 c0 {1,S} {3,S} {8,D} -3 C u0 p0 c0 {2,S} {4,D} {19,S} -4 C u0 p0 c0 {3,D} {5,S} {20,S} -5 *1 C u0 p0 c0 {4,S} {6,S} {9,S} {21,S} -6 *2 C u1 p0 c0 {5,S} {7,S} {8,S} -7 H u0 p0 c0 {6,S} -8 C u0 p0 c0 {2,D} {6,S} {22,S} -9 *3 C u0 p0 c0 {5,S} {10,S} {23,S} {24,S} -10 C u0 p0 c0 {9,S} {11,D} {15,S} -11 C u0 p0 c0 {10,D} {12,S} {25,S} -12 C u0 p0 c0 {11,S} {13,D} {26,S} -13 C u0 p0 c0 {12,D} {14,S} {27,S} -14 C u0 p0 c0 {13,S} {15,D} {28,S} -15 C u0 p0 c0 {10,S} {14,D} {29,S} -16 H u0 p0 c0 {1,S} -17 H u0 p0 c0 {1,S} -18 H u0 p0 c0 {1,S} -19 H u0 p0 c0 {3,S} -20 H u0 p0 c0 {4,S} -21 H u0 p0 c0 {5,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {9,S} -24 H u0 p0 c0 {9,S} -25 H u0 p0 c0 {11,S} -26 H u0 p0 c0 {12,S} -27 H u0 p0 c0 {13,S} -28 H u0 p0 c0 {14,S} -29 H u0 p0 c0 {15,S} +1 *1 C u0 p0 c0 {2,S} {6,S} {7,S} {15,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {16,S} {17,S} +3 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {2,S} {10,B} {11,B} +5 C u0 p0 c0 {3,S} {8,S} {9,D} +6 *2 C u1 p0 c0 {1,S} {9,S} {21,S} +7 C u0 p0 c0 {1,S} {8,D} {22,S} +8 C u0 p0 c0 {5,S} {7,D} {23,S} +9 C u0 p0 c0 {5,D} {6,S} {24,S} +10 C u0 p0 c0 {4,B} {12,B} {25,S} +11 C u0 p0 c0 {4,B} {14,B} {29,S} +12 C u0 p0 c0 {10,B} {13,B} {26,S} +13 C u0 p0 c0 {12,B} {14,B} {27,S} +14 C u0 p0 c0 {11,B} {13,B} {28,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {13,S} +28 H u0 p0 c0 {14,S} +29 H u0 p0 c0 {11,S} C14H15-43 multiplicity 2 -1 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} -2 *1 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} -3 *2 C u1 p0 c0 {2,S} {4,S} {5,S} -4 H u0 p0 c0 {3,S} -5 C u0 p0 c0 {3,S} {6,D} {19,S} -6 C u0 p0 c0 {5,D} {7,S} {20,S} -7 C u0 p0 c0 {6,S} {8,D} {21,S} -8 C u0 p0 c0 {2,S} {7,D} {22,S} -9 *3 C u0 p0 c0 {2,S} {10,S} {23,S} {24,S} -10 C u0 p0 c0 {9,S} {11,D} {15,S} -11 C u0 p0 c0 {10,D} {12,S} {25,S} -12 C u0 p0 c0 {11,S} {13,D} {26,S} -13 C u0 p0 c0 {12,D} {14,S} {27,S} -14 C u0 p0 c0 {13,S} {15,D} {28,S} -15 C u0 p0 c0 {10,S} {14,D} {29,S} -16 H u0 p0 c0 {1,S} -17 H u0 p0 c0 {1,S} -18 H u0 p0 c0 {1,S} -19 H u0 p0 c0 {5,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {9,S} -24 H u0 p0 c0 {9,S} -25 H u0 p0 c0 {11,S} -26 H u0 p0 c0 {12,S} -27 H u0 p0 c0 {13,S} -28 H u0 p0 c0 {14,S} -29 H u0 p0 c0 {15,S} +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {15,S} {16,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {2,S} {7,B} {8,B} +5 *2 C u1 p0 c0 {1,S} {9,S} {20,S} +6 C u0 p0 c0 {1,S} {10,D} {21,S} +7 C u0 p0 c0 {4,B} {12,B} {25,S} +8 C u0 p0 c0 {4,B} {14,B} {29,S} +9 C u0 p0 c0 {5,S} {11,D} {22,S} +10 C u0 p0 c0 {6,D} {11,S} {24,S} +11 C u0 p0 c0 {9,D} {10,S} {23,S} +12 C u0 p0 c0 {7,B} {13,B} {26,S} +13 C u0 p0 c0 {12,B} {14,B} {27,S} +14 C u0 p0 c0 {8,B} {13,B} {28,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {13,S} +28 H u0 p0 c0 {14,S} +29 H u0 p0 c0 {8,S} C15H17-45 multiplicity 2 -1 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} -2 C u0 p0 c0 {1,S} {3,S} {8,D} -3 *2 C u1 p0 c0 {2,S} {4,S} {5,S} -4 H u0 p0 c0 {3,S} -5 *1 C u0 p0 c0 {3,S} {6,S} {9,S} {20,S} -6 C u0 p0 c0 {5,S} {7,D} {21,S} -7 C u0 p0 c0 {6,D} {8,S} {22,S} -8 C u0 p0 c0 {2,D} {7,S} {23,S} -9 *3 C u0 p0 c0 {5,S} {10,S} {11,S} {24,S} -10 C u0 p0 c0 {9,S} {25,S} {26,S} {27,S} -11 C u0 p0 c0 {9,S} {12,D} {16,S} -12 C u0 p0 c0 {11,D} {13,S} {28,S} -13 C u0 p0 c0 {12,S} {14,D} {29,S} -14 C u0 p0 c0 {13,D} {15,S} {30,S} -15 C u0 p0 c0 {14,S} {16,D} {31,S} -16 C u0 p0 c0 {11,S} {15,D} {32,S} -17 H u0 p0 c0 {1,S} -18 H u0 p0 c0 {1,S} -19 H u0 p0 c0 {1,S} -20 H u0 p0 c0 {5,S} -21 H u0 p0 c0 {6,S} -22 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {8,S} -24 H u0 p0 c0 {9,S} -25 H u0 p0 c0 {10,S} -26 H u0 p0 c0 {10,S} -27 H u0 p0 c0 {10,S} -28 H u0 p0 c0 {12,S} -29 H u0 p0 c0 {13,S} -30 H u0 p0 c0 {14,S} -31 H u0 p0 c0 {15,S} -32 H u0 p0 c0 {16,S} +1 *3 C u0 p0 c0 {2,S} {3,S} {5,S} {16,S} +2 *1 C u0 p0 c0 {1,S} {7,S} {8,S} {17,S} +3 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {6,S} {21,S} {22,S} {23,S} +5 C u0 p0 c0 {1,S} {10,B} {11,B} +6 C u0 p0 c0 {4,S} {7,S} {9,D} +7 *2 C u1 p0 c0 {2,S} {6,S} {24,S} +8 C u0 p0 c0 {2,S} {12,D} {25,S} +9 C u0 p0 c0 {6,D} {12,S} {27,S} +10 C u0 p0 c0 {5,B} {13,B} {28,S} +11 C u0 p0 c0 {5,B} {15,B} {32,S} +12 C u0 p0 c0 {8,D} {9,S} {26,S} +13 C u0 p0 c0 {10,B} {14,B} {29,S} +14 C u0 p0 c0 {13,B} {15,B} {30,S} +15 C u0 p0 c0 {11,B} {14,B} {31,S} +16 H u0 p0 c0 {1,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {14,S} +31 H u0 p0 c0 {15,S} +32 H u0 p0 c0 {11,S} C15H17-46 multiplicity 2 -1 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} -2 C u0 p0 c0 {1,S} {3,D} {8,S} -3 C u0 p0 c0 {2,D} {4,S} {20,S} -4 C u0 p0 c0 {3,S} {5,D} {21,S} -5 C u0 p0 c0 {4,D} {6,S} {22,S} -6 *2 C u1 p0 c0 {5,S} {7,S} {8,S} -7 H u0 p0 c0 {6,S} -8 *1 C u0 p0 c0 {2,S} {6,S} {9,S} {23,S} -9 *3 C u0 p0 c0 {8,S} {10,S} {11,S} {24,S} -10 C u0 p0 c0 {9,S} {25,S} {26,S} {27,S} -11 C u0 p0 c0 {9,S} {12,D} {16,S} -12 C u0 p0 c0 {11,D} {13,S} {28,S} -13 C u0 p0 c0 {12,S} {14,D} {29,S} -14 C u0 p0 c0 {13,D} {15,S} {30,S} -15 C u0 p0 c0 {14,S} {16,D} {31,S} -16 C u0 p0 c0 {11,S} {15,D} {32,S} -17 H u0 p0 c0 {1,S} -18 H u0 p0 c0 {1,S} -19 H u0 p0 c0 {1,S} -20 H u0 p0 c0 {3,S} -21 H u0 p0 c0 {4,S} -22 H u0 p0 c0 {5,S} -23 H u0 p0 c0 {8,S} -24 H u0 p0 c0 {9,S} -25 H u0 p0 c0 {10,S} -26 H u0 p0 c0 {10,S} -27 H u0 p0 c0 {10,S} -28 H u0 p0 c0 {12,S} -29 H u0 p0 c0 {13,S} -30 H u0 p0 c0 {14,S} -31 H u0 p0 c0 {15,S} -32 H u0 p0 c0 {16,S} +1 *3 C u0 p0 c0 {2,S} {3,S} {6,S} {16,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,S} {17,S} +3 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {5,S} {21,S} {22,S} {23,S} +5 C u0 p0 c0 {2,S} {4,S} {8,D} +6 C u0 p0 c0 {1,S} {9,B} {10,B} +7 *2 C u1 p0 c0 {2,S} {11,S} {24,S} +8 C u0 p0 c0 {5,D} {12,S} {25,S} +9 C u0 p0 c0 {6,B} {13,B} {28,S} +10 C u0 p0 c0 {6,B} {15,B} {32,S} +11 C u0 p0 c0 {7,S} {12,D} {27,S} +12 C u0 p0 c0 {8,S} {11,D} {26,S} +13 C u0 p0 c0 {9,B} {14,B} {29,S} +14 C u0 p0 c0 {13,B} {15,B} {30,S} +15 C u0 p0 c0 {10,B} {14,B} {31,S} +16 H u0 p0 c0 {1,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {14,S} +31 H u0 p0 c0 {15,S} +32 H u0 p0 c0 {10,S} C15H17-47 multiplicity 2 -1 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} -2 C u0 p0 c0 {1,S} {3,S} {8,D} -3 C u0 p0 c0 {2,S} {4,D} {20,S} -4 C u0 p0 c0 {3,D} {5,S} {21,S} -5 *1 C u0 p0 c0 {4,S} {6,S} {9,S} {22,S} -6 *2 C u1 p0 c0 {5,S} {7,S} {8,S} -7 H u0 p0 c0 {6,S} -8 C u0 p0 c0 {2,D} {6,S} {23,S} -9 *3 C u0 p0 c0 {5,S} {10,S} {11,S} {24,S} -10 C u0 p0 c0 {9,S} {25,S} {26,S} {27,S} -11 C u0 p0 c0 {9,S} {12,D} {16,S} -12 C u0 p0 c0 {11,D} {13,S} {28,S} -13 C u0 p0 c0 {12,S} {14,D} {29,S} -14 C u0 p0 c0 {13,D} {15,S} {30,S} -15 C u0 p0 c0 {14,S} {16,D} {31,S} -16 C u0 p0 c0 {11,S} {15,D} {32,S} -17 H u0 p0 c0 {1,S} -18 H u0 p0 c0 {1,S} -19 H u0 p0 c0 {1,S} -20 H u0 p0 c0 {3,S} -21 H u0 p0 c0 {4,S} -22 H u0 p0 c0 {5,S} -23 H u0 p0 c0 {8,S} -24 H u0 p0 c0 {9,S} -25 H u0 p0 c0 {10,S} -26 H u0 p0 c0 {10,S} -27 H u0 p0 c0 {10,S} -28 H u0 p0 c0 {12,S} -29 H u0 p0 c0 {13,S} -30 H u0 p0 c0 {14,S} -31 H u0 p0 c0 {15,S} -32 H u0 p0 c0 {16,S} - -C15H17-48 -multiplicity 2 -1 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} -2 *3 C u0 p0 c0 {1,S} {3,S} {9,S} {20,S} -3 C u0 p0 c0 {2,S} {4,D} {8,S} -4 C u0 p0 c0 {3,D} {5,S} {21,S} -5 C u0 p0 c0 {4,S} {6,D} {22,S} -6 C u0 p0 c0 {5,D} {7,S} {23,S} -7 C u0 p0 c0 {6,S} {8,D} {24,S} -8 C u0 p0 c0 {3,S} {7,D} {25,S} -9 *1 C u0 p0 c0 {2,S} {10,S} {11,S} {16,S} -10 C u0 p0 c0 {9,S} {26,S} {27,S} {28,S} -11 *2 C u1 p0 c0 {9,S} {12,S} {13,S} -12 H u0 p0 c0 {11,S} -13 C u0 p0 c0 {11,S} {14,D} {29,S} -14 C u0 p0 c0 {13,D} {15,S} {30,S} -15 C u0 p0 c0 {14,S} {16,D} {31,S} -16 C u0 p0 c0 {9,S} {15,D} {32,S} -17 H u0 p0 c0 {1,S} -18 H u0 p0 c0 {1,S} -19 H u0 p0 c0 {1,S} -20 H u0 p0 c0 {2,S} +1 *3 C u0 p0 c0 {2,S} {3,S} {5,S} {16,S} +2 *1 C u0 p0 c0 {1,S} {7,S} {8,S} {17,S} +3 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {6,S} {21,S} {22,S} {23,S} +5 C u0 p0 c0 {1,S} {11,B} {12,B} +6 C u0 p0 c0 {4,S} {9,S} {10,D} +7 *2 C u1 p0 c0 {2,S} {10,S} {24,S} +8 C u0 p0 c0 {2,S} {9,D} {25,S} +9 C u0 p0 c0 {6,S} {8,D} {26,S} +10 C u0 p0 c0 {6,D} {7,S} {27,S} +11 C u0 p0 c0 {5,B} {13,B} {28,S} +12 C u0 p0 c0 {5,B} {15,B} {32,S} +13 C u0 p0 c0 {11,B} {14,B} {29,S} +14 C u0 p0 c0 {13,B} {15,B} {30,S} +15 C u0 p0 c0 {12,B} {14,B} {31,S} +16 H u0 p0 c0 {1,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} 21 H u0 p0 c0 {4,S} -22 H u0 p0 c0 {5,S} -23 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} 24 H u0 p0 c0 {7,S} 25 H u0 p0 c0 {8,S} -26 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {9,S} 27 H u0 p0 c0 {10,S} -28 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {11,S} 29 H u0 p0 c0 {13,S} 30 H u0 p0 c0 {14,S} 31 H u0 p0 c0 {15,S} -32 H u0 p0 c0 {16,S} +32 H u0 p0 c0 {12,S} + +C15H17-48 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {5,S} {16,S} +3 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +4 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} +5 C u0 p0 c0 {2,S} {8,B} {9,B} +6 *2 C u1 p0 c0 {1,S} {10,S} {23,S} +7 C u0 p0 c0 {1,S} {11,D} {24,S} +8 C u0 p0 c0 {5,B} {12,B} {25,S} +9 C u0 p0 c0 {5,B} {14,B} {29,S} +10 C u0 p0 c0 {6,S} {15,D} {30,S} +11 C u0 p0 c0 {7,D} {15,S} {32,S} +12 C u0 p0 c0 {8,B} {13,B} {26,S} +13 C u0 p0 c0 {12,B} {14,B} {27,S} +14 C u0 p0 c0 {9,B} {13,B} {28,S} +15 C u0 p0 c0 {10,D} {11,S} {31,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {13,S} +28 H u0 p0 c0 {14,S} +29 H u0 p0 c0 {9,S} +30 H u0 p0 c0 {10,S} +31 H u0 p0 c0 {15,S} +32 H u0 p0 c0 {11,S} C8H10-7 -1 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} -2 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} -3 *1 C u0 p0 c0 {1,S} {4,B} {5,B} -4 *2 C u0 p0 c0 {3,B} {6,B} {14,S} -5 C u0 p0 c0 {3,B} {8,B} {18,S} -6 C u0 p0 c0 {4,B} {7,B} {15,S} -7 C u0 p0 c0 {6,B} {8,B} {16,S} -8 C u0 p0 c0 {5,B} {7,B} {17,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {5,S} +1 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +3 *1 C u0 p0 c0 {1,S} {4,B} {5,B} +4 *2 C u0 p0 c0 {3,B} {6,B} {14,S} +5 C u0 p0 c0 {3,B} {8,B} {18,S} +6 C u0 p0 c0 {4,B} {7,B} {15,S} +7 C u0 p0 c0 {6,B} {8,B} {16,S} +8 C u0 p0 c0 {5,B} {7,B} {17,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {5,S} C14H15-44 multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {3,S} {15,S} {16,S} -3 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} -4 *3 C u0 p0 c0 {1,S} {7,B} {8,B} -5 *2 C u1 p0 c0 {1,S} {10,S} {20,S} -6 C u0 p0 c0 {1,S} {9,D} {21,S} -7 C u0 p0 c0 {4,B} {12,B} {24,S} -8 C u0 p0 c0 {4,B} {13,B} {25,S} -9 C u0 p0 c0 {6,D} {14,S} {27,S} -10 C u0 p0 c0 {5,S} {14,D} {29,S} -11 C u0 p0 c0 {12,B} {13,B} {22,S} -12 C u0 p0 c0 {7,B} {11,B} {23,S} -13 C u0 p0 c0 {8,B} {11,B} {26,S} -14 C u0 p0 c0 {9,S} {10,D} {28,S} -15 H u0 p0 c0 {2,S} -16 H u0 p0 c0 {2,S} -17 H u0 p0 c0 {3,S} -18 H u0 p0 c0 {3,S} -19 H u0 p0 c0 {3,S} -20 H u0 p0 c0 {5,S} -21 H u0 p0 c0 {6,S} -22 H u0 p0 c0 {11,S} -23 H u0 p0 c0 {12,S} -24 H u0 p0 c0 {7,S} -25 H u0 p0 c0 {8,S} -26 H u0 p0 c0 {13,S} -27 H u0 p0 c0 {9,S} -28 H u0 p0 c0 {14,S} -29 H u0 p0 c0 {10,S} +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {15,S} {16,S} +3 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} +4 *3 C u0 p0 c0 {1,S} {7,B} {8,B} +5 *2 C u1 p0 c0 {1,S} {10,S} {20,S} +6 C u0 p0 c0 {1,S} {9,D} {21,S} +7 C u0 p0 c0 {4,B} {12,B} {24,S} +8 C u0 p0 c0 {4,B} {13,B} {25,S} +9 C u0 p0 c0 {6,D} {14,S} {27,S} +10 C u0 p0 c0 {5,S} {14,D} {29,S} +11 C u0 p0 c0 {12,B} {13,B} {22,S} +12 C u0 p0 c0 {7,B} {11,B} {23,S} +13 C u0 p0 c0 {8,B} {11,B} {26,S} +14 C u0 p0 c0 {9,S} {10,D} {28,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {11,S} +23 H u0 p0 c0 {12,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {13,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {14,S} +29 H u0 p0 c0 {10,S} C12H10-3 -1 *1 C u0 p0 c0 {2,S} {3,B} {4,B} -2 C u0 p0 c0 {1,S} {5,B} {6,B} -3 *2 C u0 p0 c0 {1,B} {8,B} {15,S} -4 C u0 p0 c0 {1,B} {9,B} {16,S} -5 C u0 p0 c0 {2,B} {10,B} {18,S} -6 C u0 p0 c0 {2,B} {12,B} {22,S} -7 C u0 p0 c0 {8,B} {9,B} {13,S} -8 C u0 p0 c0 {3,B} {7,B} {14,S} -9 C u0 p0 c0 {4,B} {7,B} {17,S} -10 C u0 p0 c0 {5,B} {11,B} {19,S} -11 C u0 p0 c0 {10,B} {12,B} {20,S} -12 C u0 p0 c0 {6,B} {11,B} {21,S} -13 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {8,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {9,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {10,S} -20 H u0 p0 c0 {11,S} -21 H u0 p0 c0 {12,S} -22 H u0 p0 c0 {6,S} +1 *1 C u0 p0 c0 {2,S} {3,B} {4,B} +2 C u0 p0 c0 {1,S} {5,B} {6,B} +3 *2 C u0 p0 c0 {1,B} {8,B} {15,S} +4 C u0 p0 c0 {1,B} {9,B} {16,S} +5 C u0 p0 c0 {2,B} {10,B} {18,S} +6 C u0 p0 c0 {2,B} {12,B} {22,S} +7 C u0 p0 c0 {8,B} {9,B} {13,S} +8 C u0 p0 c0 {3,B} {7,B} {14,S} +9 C u0 p0 c0 {4,B} {7,B} {17,S} +10 C u0 p0 c0 {5,B} {11,B} {19,S} +11 C u0 p0 c0 {10,B} {12,B} {20,S} +12 C u0 p0 c0 {6,B} {11,B} {21,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {11,S} +21 H u0 p0 c0 {12,S} +22 H u0 p0 c0 {6,S} C14H15-55 multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 *3 C u0 p0 c0 {1,S} {3,S} {15,S} {16,S} -3 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} -4 C u0 p0 c0 {1,S} {7,B} {8,B} -5 *2 C u1 p0 c0 {1,S} {10,S} {20,S} -6 C u0 p0 c0 {1,S} {9,D} {21,S} -7 C u0 p0 c0 {4,B} {12,B} {24,S} -8 C u0 p0 c0 {4,B} {13,B} {25,S} -9 C u0 p0 c0 {6,D} {14,S} {27,S} -10 C u0 p0 c0 {5,S} {14,D} {29,S} -11 C u0 p0 c0 {12,B} {13,B} {22,S} -12 C u0 p0 c0 {7,B} {11,B} {23,S} -13 C u0 p0 c0 {8,B} {11,B} {26,S} -14 C u0 p0 c0 {9,S} {10,D} {28,S} -15 H u0 p0 c0 {2,S} -16 H u0 p0 c0 {2,S} -17 H u0 p0 c0 {3,S} -18 H u0 p0 c0 {3,S} -19 H u0 p0 c0 {3,S} -20 H u0 p0 c0 {5,S} -21 H u0 p0 c0 {6,S} -22 H u0 p0 c0 {11,S} -23 H u0 p0 c0 {12,S} -24 H u0 p0 c0 {7,S} -25 H u0 p0 c0 {8,S} -26 H u0 p0 c0 {13,S} -27 H u0 p0 c0 {9,S} -28 H u0 p0 c0 {14,S} -29 H u0 p0 c0 {10,S} +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {15,S} {16,S} +3 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {1,S} {7,B} {8,B} +5 *2 C u1 p0 c0 {1,S} {10,S} {20,S} +6 C u0 p0 c0 {1,S} {9,D} {21,S} +7 C u0 p0 c0 {4,B} {12,B} {24,S} +8 C u0 p0 c0 {4,B} {13,B} {25,S} +9 C u0 p0 c0 {6,D} {14,S} {27,S} +10 C u0 p0 c0 {5,S} {14,D} {29,S} +11 C u0 p0 c0 {12,B} {13,B} {22,S} +12 C u0 p0 c0 {7,B} {11,B} {23,S} +13 C u0 p0 c0 {8,B} {11,B} {26,S} +14 C u0 p0 c0 {9,S} {10,D} {28,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {11,S} +23 H u0 p0 c0 {12,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {13,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {14,S} +29 H u0 p0 c0 {10,S} C7H9-72 multiplicity 2 @@ -84765,25 +84765,25 @@ multiplicity 2 OCCdNj_p multiplicity 2 -1 O u0 p2 c0 {2,S} {5,S} -2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} -3 C u0 p0 c0 {2,S} {4,D} {8,S} -4 N u1 p1 c0 {3,D} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} +1 O u0 p2 c0 {3,S} {8,S} +2 N u1 p1 c0 {4,D} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {2,D} {3,S} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {1,S} OCNdCj_p multiplicity 2 -1 O u0 p2 c0 {2,S} {6,S} -2 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} -3 N u0 p1 c0 {2,S} {4,D} -4 C u1 p0 c0 {3,D} {5,S} -5 H u0 p0 c0 {4,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} +1 O u0 p2 c0 {3,S} {7,S} +2 N u0 p1 c0 {3,S} {4,D} +3 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +4 C u1 p0 c0 {2,D} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {4,S} C22H13 multiplicity 2 @@ -87189,3 +87189,115 @@ multiplicity 2 24 H u0 p0 c0 {8,S} 25 H u0 p0 c0 {8,S} +C3H6LiO3 +multiplicity 2 +1 O u0 p2 c0 {4,S} {6,S} +2 *1 O u0 p2 c0 {5,S} {6,S} +3 O u0 p2 c0 {6,S} {7,S} +4 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +5 *3 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +6 *2 C u1 p0 c0 {1,S} {2,S} {3,S} +7 Li u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} + +C2H3LiO3 +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {5,S} {6,S} +3 *1 O u0 p2 c0 {5,D} +4 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +5 *2 C u0 p0 c0 {1,S} {2,S} {3,D} +6 Li u0 p0 c0 {2,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} + +CH3LiN +multiplicity 2 +1 *1 N u0 p1 c0 {2,S} {3,S} {6,S} +2 *2 C u1 p0 c0 {1,S} {4,S} {5,S} +3 *3 Li u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} + +Li +multiplicity 2 +1 *3 Li u1 p0 c0 + +CH2LiO +multiplicity 2 +1 *1 O u0 p2 c0 {2,S} {3,S} +2 *2 C u1 p0 c0 {1,S} {4,S} {5,S} +3 *3 Li u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +C2H4LiO +multiplicity 2 +1 *3 O u0 p2 c0 {2,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 *2 C u1 p0 c0 {2,S} {7,S} {8,S} +4 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +LiO +multiplicity 2 +1 *3 O u1 p2 c0 {2,S} +2 Li u0 p0 c0 {1,S} + +C3H4LiO3 +multiplicity 2 +1 *3 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {6,S} {7,S} +3 O u0 p2 c0 {6,D} +4 *1 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +5 *2 C u1 p0 c0 {4,S} {10,S} {11,S} +6 C u0 p0 c0 {1,S} {2,S} {3,D} +7 Li u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} + +CLiO3 +multiplicity 2 +1 O u0 p2 c0 {4,S} {5,S} +2 *3 O u1 p2 c0 {4,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 Li u0 p0 c0 {1,S} + +C3H4LiO3-2 +multiplicity 2 +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {5,S} {6,S} +3 *1 O u0 p2 c0 {6,S} {7,S} +4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +5 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +6 *2 C u1 p0 c0 {1,S} {2,S} {3,S} +7 *3 Li u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} + +C3H4O3 +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {5,S} {6,S} +3 *1 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +5 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} +6 *2 C u0 p0 c0 {1,S} {2,S} {3,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} + diff --git a/input/kinetics/families/R_Addition_MultipleBond/training/reactions.py b/input/kinetics/families/R_Addition_MultipleBond/training/reactions.py index 5bc967a1cb..873f0bc32c 100755 --- a/input/kinetics/families/R_Addition_MultipleBond/training/reactions.py +++ b/input/kinetics/families/R_Addition_MultipleBond/training/reactions.py @@ -59417,3 +59417,259 @@ """, ) +entry( + index = 2952, + label = "C3H6LiO3 <=> C2H3LiO3 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.52475e+12,'s^-1'), n=0.485524, Ea=(74.6365,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.3491379528127108,B=1.0160698056746285,E=0.42818292849726036,L=5.830949166037544,A=0.6662179817376498,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryKinetics +Original entry: [Li]O[C](OC)OC <=> [Li]OC(=O)OC + [CH3] +TS method summary for TS4 in [Li]O[C](OC)OC <=> [Li]OC(=O)OC + [CH3]: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 1 + +Optimized TS geometry: +Li 10.13692100 -1.88318400 0.21618100 +O 9.95271500 -3.47597800 -0.82363000 +C 9.43494700 -4.12309200 0.09748900 +O 9.05523800 -5.39251300 -0.02478300 +C 9.27694900 -6.00741100 -1.31448600 +O 9.23224500 -3.57328800 1.26418200 +C 8.49351700 -4.51650300 2.55819400 +H 8.90589100 -7.02407800 -1.20932600 +H 10.33979200 -6.00627900 -1.55471100 +H 8.72542600 -5.47212400 -2.08690700 +H 8.49157700 -3.75633300 3.32703400 +H 9.18504600 -5.33492000 2.70390000 +H 7.52622300 -4.78602300 2.15700800 + +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: Another conformer for TS4 exists which is 2.60 kJ/mol lower.Another conformer for TS4 exists which is 2.60 kJ/mol lower. But unable to propose troubleshooting methods. +* Invalidated! pivots: [3, 6], dihedral: [2, 3, 6, 7], invalidation reason: Two consecutive points are inconsistent by more than 17.59 kJ/molTwo consecutive points are inconsistent by more than 19.39 kJ/molTwo consecutive points are inconsistent by more than 23.48 kJ/mol +pivots: [4, 5], dihedral: [3, 4, 5, 8], rotor symmetry: 2, max scan energy: 2.98 kJ/mol +pivots: [6, 7], dihedral: [3, 6, 7, 11], rotor symmetry: 3, max scan energy: 2.25 kJ/mol +Troubleshot with the following constraints and 2 degrees resolution: +D 1 2 3 4 F +D 2 3 4 5 F +D 2 3 6 7 F +D 3 4 5 8 F +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 1650.2595639812773 J/mol +""", +) + +entry( + index = 2953, + label = "CH3LiN <=> CH2NH + Li", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.3493e+15,'s^-1'), n=-0.259789, Ea=(57.8699,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=-2.65419313965326,B=1.2542197583042969,E=-0.21990942778263972,L=-9.14111680402368,A=3.645314481406821,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryKinetics +Original entry: [Li]N[CH2] <=> [Li] + N=C +TS method summary for TS5 in [Li]N[CH2] <=> [Li] + N=C: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +Li 6.05139304 -0.13209844 0.04731853 +N -0.59090151 0.44974234 -0.13918199 +C -1.50102245 -0.40751439 0.06649375 +H -0.84130096 1.35681132 0.26234830 +H -2.43737623 -0.21216607 0.60231309 +H -1.36253440 -1.42264825 -0.30947313 + + +No rotors considered for this TS. +ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvpused COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 9225.750515830967 J/mol +""", +) + +entry( + index = 2954, + label = "CH2LiO <=> CH2O-2 + Li", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.12946e+16,'s^-1'), n=-0.125312, Ea=(91.4067,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=-0.4735938637413528,B=2.67486764340657,E=-5.09678040094995,L=-4.876934525239067,A=3.9944267641274602,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryKinetics +Original entry: [Li]O[CH2] <=> [Li] + C=O +TS method summary for TS2 in [Li]O[CH2] <=> [Li] + C=O: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +Li 5.94953985 -0.41297703 -0.17000001 +O -1.44709358 -0.51595384 -0.58748736 +C -0.51807902 -0.11636709 0.05072105 +H -0.34294039 0.96399341 0.21662004 +H 0.21655881 -0.80519630 0.51008017 + + +No rotors considered for this TS. +ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvpused COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 9134.820807836515 J/mol +""", +) + +entry( + index = 2955, + label = "C2H4LiO <=> C2H4 + LiO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.73118e+09,'s^-1'), n=1.05672, Ea=(124.537,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=-0.7587541172343483,B=4.554524422792835,E=0.35143960938889907,L=9.719910916870246,A=2.0308080570391414,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryKinetics +Original entry: [Li]OC[CH2] <=> [Li][O] + C=C +TS method summary for TS8 in [Li]OC[CH2] <=> [Li][O] + C=C: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 1 + +Optimized TS geometry: +Li -0.91810413 -1.46763367 -0.00343736 +O -1.43551440 0.15847563 0.00469185 +C 0.51731043 0.76450037 0.00318628 +C 1.22192340 -0.39477660 -0.00179059 +H 1.55560118 -0.84671823 -0.93123285 +H 1.55706499 -0.85358686 0.92375565 +H 0.34516190 1.30427126 0.92254216 +H 0.34306501 1.31089605 -0.91186830 + + +No rotors considered for this TS. +ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvpused COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 6207.138255494839 J/mol +""", +) + +entry( + index = 2956, + label = "C3H4LiO3 <=> C2H4 + CLiO3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.75254e+10,'s^-1'), n=0.859471, Ea=(102.084,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.874468711820343,B=1.5429946013135403,E=3.7953459556664635,L=10.74627656346647,A=0.9238437970987374,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryKinetics +Original entry: [Li]OC(=O)OC[CH2] <=> [Li]OC(=O)[O] + C=C +TS method summary for TS9 in [Li]OC(=O)OC[CH2] <=> [Li]OC(=O)[O] + C=C: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +Li 2.21472100 1.08893600 0.04629800 +O 2.98950300 -0.57597100 0.31603500 +C 3.81582500 0.10932400 1.00613000 +O 3.69881400 1.37255200 1.12635500 +O 4.77758900 -0.57482400 1.58413800 +C 5.96700300 0.59057700 2.94859300 +C 6.86673100 1.08514900 2.05930900 +H 6.66188300 1.99792200 1.51328300 +H 7.77799200 0.54918900 1.81993300 +H 6.18401500 -0.29804400 3.52695800 +H 5.10136800 1.17151600 3.23479500 + +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. +* Invalidated! pivots: [6, 7], dihedral: [10, 6, 7, 8], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 1178.0314401999576 J/mol +""", +) + +entry( + index = 2957, + label = "C3H4LiO3-2 <=> C3H4O3 + Li", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.54076e+14,'s^-1'), n=-0.182294, Ea=(23.9219,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=-2.018725993417632,B=4.93569039446143,E=-4.315782362402726,L=-1.68464261284562,A=3.5698295734222367,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryKinetics +Original entry: [Li]O[C]1OCCO1 <=> [Li] + O=C1OCCO1 +TS method summary for TS2 in [Li]O[C]1OCCO1 <=> [Li] + O=C1OCCO1: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +Li 2.19853800 -1.72038300 -0.07266600 +O 1.76667000 0.85234100 0.00624500 +C 0.64157500 0.45596800 0.00446400 +O 0.35500500 -0.88546600 -0.06754100 +C -1.07057700 -1.09977700 0.11070100 +C -1.63216600 0.30832100 -0.11252500 +O -0.48175500 1.17430200 0.07309300 +H -1.23031400 -1.47803000 1.12084400 +H -1.39532400 -1.83156700 -0.62695100 +H -2.00519600 0.46029600 -1.12605700 +H -2.38753000 0.59754200 0.61515000 + + +No rotors considered for this TS. +ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvpused COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 10990.041834280188 J/mol +""", +) + diff --git a/input/kinetics/families/R_Addition_MultipleBond_Disprop/groups.py b/input/kinetics/families/R_Addition_MultipleBond_Disprop/groups.py new file mode 100644 index 0000000000..3646985756 --- /dev/null +++ b/input/kinetics/families/R_Addition_MultipleBond_Disprop/groups.py @@ -0,0 +1,112 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "R_Addition_MultipleBond_Disprop/groups" +shortDesc = "" +longDesc = """ + +""" + +template(reactants=["Root"], products=["RJ_R_Y", "R2"], ownReverse=False) + +reverse = "Beta_Scission" +reversible = True + +reactantNum = 2 + +productNum = 2 + +autoGenerated = True + +recipe(actions=[ + ['LOSE_RADICAL', '*3', 1], + ['LOSE_RADICAL', '*6', 1], + ['CHANGE_BOND', '*1', -1, '*2'], + ['FORM_BOND', '*1', 1, '*3'], + ['BREAK_BOND', '*4', 1, '*5'], + ['CHANGE_BOND', '*5', 1, '*6'], + ['CHANGE_BOND', '*2', 1, '*4'], +]) + +entry( + index = 0, + label = "Root", + group = +""" +1 *4 R!H u0 {2,[S,D]} {3,S} +2 *2 R!H u0 {1,[S,D]} {4,[D,T,B]} +3 *5 R!H u0 {1,S} {5,[S,D]} +4 *1 R!H u0 {2,[D,T,B]} +5 *6 R!H u1 {3,[S,D]} +6 *3 R u1 +""", + kinetics = None, +) + +entry( + index = 1, + label = "Root_6R->C", + group = +""" +1 *4 O u0 r0 {2,S} {3,S} +2 *2 C u0 r0 {1,S} {4,D} +3 *5 C u0 r0 {1,S} {5,S} +4 *1 O u0 r0 {2,D} +5 *6 C u1 r0 {3,S} +6 *3 C u1 r0 +""", + kinetics = None, +) + +entry( + index = 2, + label = "Root_N-6R->C", + group = +""" +1 *4 O u0 r0 {2,S} {3,S} +2 *2 C u0 r0 {1,S} {4,D} +3 *5 C u0 r0 {1,S} {5,S} +4 *1 O u0 r0 {2,D} +5 *6 C u1 r0 {3,S} +6 *3 [Li,H,P,Cl,Br,N,S,F,I,O,Si] u1 r0 +""", + kinetics = None, +) + +tree( +""" +L1: Root + L2: Root_6R->C + L2: Root_N-6R->C +""" +) + +forbidden( + label = "O2d", + group = +""" +1 *1 O u0 {2,D} +2 *2 O u0 {1,D} +""", + shortDesc = """""", + longDesc = +""" + +""", +) + +forbidden( + label = "carbonaterad", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 O u0 {1,S} +3 O u0 {1,S} +4 O u0 {1,S} +""", + shortDesc = u"""""", + longDesc = +u""" + +""", +) \ No newline at end of file diff --git a/input/kinetics/families/R_Addition_MultipleBond_Disprop/rules.py b/input/kinetics/families/R_Addition_MultipleBond_Disprop/rules.py new file mode 100644 index 0000000000..56e9383341 --- /dev/null +++ b/input/kinetics/families/R_Addition_MultipleBond_Disprop/rules.py @@ -0,0 +1,53 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "R_Addition_MultipleBond_Disprop/rules" +shortDesc = "" +longDesc = """ + +""" +entry( + index = 1, + label = "Root", + kinetics = ArrheniusBM(A=(8.78627e+16,'m^3/(mol*s)'), n=-2.90684, w0=(922900,'J/mol'), E0=(118657,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.9871930555287386, var=2.843360384978805, Tref=1000.0, N=2, data_mean=0.0, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root + Total Standard Deviation in ln(k): 5.8608223168191"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root +Total Standard Deviation in ln(k): 5.8608223168191""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root +Total Standard Deviation in ln(k): 5.8608223168191 +""", +) + +entry( + index = 2, + label = "Root_6R->C", + kinetics = Arrhenius(A=(1.60363e+10,'m^3/(mol*s)'), n=-1.06749, Ea=(2.37772,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_6R->C',), comment="""BM rule fitted to 1 training reactions at node Root_6R->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_6R->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_6R->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 3, + label = "Root_N-6R->C", + kinetics = Arrhenius(A=(7.82969e+15,'m^3/(mol*s)'), n=-2.51461, Ea=(7.6717,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-6R->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-6R->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-6R->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-6R->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + diff --git a/input/kinetics/families/R_Addition_MultipleBond_Disprop/training/dictionary.txt b/input/kinetics/families/R_Addition_MultipleBond_Disprop/training/dictionary.txt new file mode 100644 index 0000000000..9300742241 --- /dev/null +++ b/input/kinetics/families/R_Addition_MultipleBond_Disprop/training/dictionary.txt @@ -0,0 +1,276 @@ +C3H4LiO3 +multiplicity 2 +1 *4 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {6,S} {7,S} +3 *1 O u0 p2 c0 {6,D} +4 *5 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +5 *6 C u1 p0 c0 {4,S} {10,S} {11,S} +6 *2 C u0 p0 c0 {1,S} {2,S} {3,D} +7 Li u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} + +Li +multiplicity 2 +1 *3 Li u1 p0 c0 + +CLi2O3 +1 *1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 *4 O u0 p2 c0 {4,D} +4 *2 C u0 p0 c0 {1,S} {2,S} {3,D} +5 *3 Li u0 p0 c0 {1,S} +6 Li u0 p0 c0 {2,S} + +C2H4 +1 *5 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *6 C u0 p0 c0 {1,D} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +C4H6N +multiplicity 2 +1 *1 N u0 p1 c0 {5,T} +2 *5 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 *4 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +4 *6 C u1 p0 c0 {2,S} {10,S} {11,S} +5 *2 C u0 p0 c0 {1,T} {3,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +C2H2LiN +1 *1 N u0 p1 c0 {3,D} {4,S} +2 *4 C u0 p0 c0 {3,D} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 *3 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +C3H5O2 +multiplicity 2 +1 *4 O u0 p2 c0 {3,S} {5,S} +2 *1 O u0 p2 c0 {5,D} +3 *5 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +4 *6 C u1 p0 c0 {3,S} {8,S} {9,S} +5 *2 C u0 p0 c0 {1,S} {2,D} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} + +CHLiO2 +1 *1 O u0 p2 c0 {3,S} {4,S} +2 *4 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {5,S} +4 *3 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {3,S} + +C3H5O2-2 +multiplicity 2 +1 *6 O u1 p2 c0 {4,S} +2 *1 O u0 p2 c0 {5,D} +3 *4 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 *5 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +5 *2 C u0 p0 c0 {2,D} {3,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} + +C2H3LiO +1 *1 O u0 p2 c0 {2,S} {4,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {5,S} +3 *4 C u0 p0 c0 {2,D} {6,S} {7,S} +4 *3 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +CH2O +1 *6 O u0 p2 c0 {2,D} +2 *5 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + +C3H7N2 +multiplicity 2 +1 *5 N u0 p1 c0 {3,S} {5,S} {8,S} +2 *1 N u0 p1 c0 {4,D} {12,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +4 *2 C u0 p0 c0 {2,D} {3,S} {9,S} +5 *6 C u1 p0 c0 {1,S} {10,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {2,S} + +C2H4LiN +1 *1 N u0 p1 c0 {2,S} {4,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {5,S} +3 *4 C u0 p0 c0 {2,D} {7,S} {8,S} +4 *3 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +CH3N +1 *5 N u0 p1 c0 {2,D} {5,S} +2 *6 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} + +C4H9O2S +multiplicity 2 +1 *2 S u0 p0 c0 {2,D} {3,D} {4,S} {6,S} +2 *1 O u0 p2 c0 {1,D} +3 O u0 p2 c0 {1,D} +4 *4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +5 *5 C u0 p0 c0 {4,S} {7,S} {10,S} {11,S} +6 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +7 *6 C u1 p0 c0 {5,S} {15,S} {16,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} + +C2H5LiO2S +1 *2 S u0 p0 c0 {2,S} {3,D} {4,S} {5,D} +2 *1 O u0 p2 c0 {1,S} {6,S} +3 O u0 p2 c0 {1,D} +4 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +5 *4 C u0 p0 c0 {1,D} {10,S} {11,S} +6 *3 Li u0 p0 c0 {2,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} + +C4H7O +multiplicity 2 +1 *1 O u0 p2 c0 {5,D} +2 *4 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 *5 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +4 *6 C u1 p0 c0 {3,S} {11,S} {12,S} +5 *2 C u0 p0 c0 {1,D} {2,S} {10,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +C2H5 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u1 p0 c0 {1,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} + +C4H8O +1 *1 O u0 p2 c0 {2,S} {4,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 *2 C u0 p0 c0 {1,S} {5,D} {11,S} +5 *4 C u0 p0 c0 {4,D} {12,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} + +C5H9O3 +multiplicity 2 +1 O u0 p2 c0 {4,S} {8,S} +2 *4 O u0 p2 c0 {5,S} {8,S} +3 *1 O u0 p2 c0 {8,D} +4 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +5 *5 C u0 p0 c0 {2,S} {7,S} {14,S} {15,S} +6 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +7 *6 C u1 p0 c0 {5,S} {16,S} {17,S} +8 *2 C u0 p0 c0 {1,S} {2,S} {3,D} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} + +C3H5LiO3 +1 O u0 p2 c0 {4,S} {6,S} +2 *1 O u0 p2 c0 {6,S} {7,S} +3 *4 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +5 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +6 *2 C u0 p0 c0 {1,S} {2,S} {3,D} +7 *3 Li u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} + +C5H10O3 +1 *1 O u0 p2 c0 {4,S} {8,S} +2 O u0 p2 c0 {5,S} {8,S} +3 *4 O u0 p2 c0 {8,D} +4 *3 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +5 C u0 p0 c0 {2,S} {7,S} {11,S} {12,S} +6 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +7 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +8 *2 C u0 p0 c0 {1,S} {2,S} {3,D} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} + +C3H5LiO3-2 +1 *1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {6,S} {7,S} +3 *4 O u0 p2 c0 {6,D} +4 *3 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +5 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +6 *2 C u0 p0 c0 {1,S} {2,S} {3,D} +7 Li u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} + diff --git a/input/kinetics/families/R_Addition_MultipleBond_Disprop/training/reactions.py b/input/kinetics/families/R_Addition_MultipleBond_Disprop/training/reactions.py new file mode 100644 index 0000000000..f1d47af87f --- /dev/null +++ b/input/kinetics/families/R_Addition_MultipleBond_Disprop/training/reactions.py @@ -0,0 +1,41 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "R_Addition_MultipleBond_Disprop/training" +shortDesc = "Reaction kinetics used to generate rate rules" +longDesc = """ +Put kinetic parameters for specific reactions in this file to use as a +training set for generating rate rules to populate this kinetics family. +""" +entry( + index = 1, + label = "C3H4LiO3 + Li <=> CLi2O3 + C2H4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.82969e+15,'m^3/(mol*s)'), n=-2.51461, Ea=(7.6717,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1000,'K'), comment="""Fitted to 50 data points; dA = *|/ 3.36722, dn = +|- 0.167182, dEa = +|- 0.694638 kJ/mol"""), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryKinetics +Original entry: [Li]OC(=O)OC[CH2] + [Li] <=> C=C + [Li]OC(=O)O[Li] +TS method summary for TS1 in [Li]OC(=O)OC[CH2] + [Li] <=> C=C + [Li]OC(=O)O[Li]: +Computed using CVTST +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p) +""", +) + +entry( + index = 2, + label = "C3H4LiO3 + C2H5 <=> C3H5LiO3-2 + C2H4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.60363e+10,'m^3/(mol*s)'), n=-1.06749, Ea=(2.37772,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1000,'K'), comment="""Fitted to 50 data points; dA = *|/ 2.80611, dn = +|- 0.142081, dEa = +|- 0.590342 kJ/mol"""), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryKinetics +Original entry: [Li]OC(=O)OC[CH2] + C[CH2] <=> C=C + [Li]OC(=O)OCC +TS method summary for TS5 in [Li]OC(=O)OC[CH2] + C[CH2] <=> C=C + [Li]OC(=O)OCC: +Computed using CVTST +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p) +""", +) + diff --git a/input/kinetics/families/R_Recombination/groups.py b/input/kinetics/families/R_Recombination/groups.py index 4ba03d9175..57c9859a4c 100644 --- a/input/kinetics/families/R_Recombination/groups.py +++ b/input/kinetics/families/R_Recombination/groups.py @@ -26,7 +26,7 @@ entry( index = 0, label = "Root", - group = + group = """ 1 * R u1 2 * R u1 @@ -37,7 +37,7 @@ entry( index = 1, label = "Root_1R->H", - group = + group = """ 1 * H u1 2 * R u1 @@ -48,7 +48,7 @@ entry( index = 2, label = "Root_1R->H_2R->S", - group = + group = """ 1 * H u1 2 * S u1 @@ -59,7 +59,7 @@ entry( index = 3, label = "Root_1R->H_2R->S_Ext-2S-R", - group = + group = """ 1 * H u1 2 * S u1 r0 {3,[S,D,T,B]} @@ -71,7 +71,7 @@ entry( index = 4, label = "Root_1R->H_N-2R->S", - group = + group = """ 1 * H u1 2 * [O,H,C,N] u1 @@ -82,7 +82,7 @@ entry( index = 5, label = "Root_1R->H_N-2R->S_2CHNO->H", - group = + group = """ 1 * H u1 2 * H u1 @@ -93,7 +93,7 @@ entry( index = 6, label = "Root_1R->H_N-2R->S_N-2CHNO->H", - group = + group = """ 1 * H u1 2 * [O,N,C] u1 @@ -104,7 +104,7 @@ entry( index = 7, label = "Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing", - group = + group = """ 1 * H u1 2 * C u1 r1 @@ -115,7 +115,7 @@ entry( index = 8, label = "Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing_Ext-2CNO-R_Ext-3R!H-R_Ext-4R!H-R_Sp-4R!H-3R!H", - group = + group = """ 1 * H u1 2 * C u1 r1 {3,[S,D,T,B]} @@ -129,7 +129,7 @@ entry( index = 9, label = "Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing_Ext-2CNO-R_Ext-3R!H-R_Ext-4R!H-R_Sp-4R!H-3R!H_Ext-5R!H-R_Ext-6R!H-R_Int-6R!H-2CNO", - group = + group = """ 1 * H u1 2 * C u1 r1 {3,[S,D,T,B]} {6,[S,D,T,B]} @@ -145,7 +145,7 @@ entry( index = 10, label = "Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing_Ext-2CNO-R_Ext-3R!H-R_Ext-4R!H-R_Sp-4R!H-3R!H_Ext-5R!H-R_Ext-6R!H-R_Int-6R!H-2CNO_Sp-5R!H-=4R!H", - group = + group = """ 1 * H u1 r0 2 * C u1 r1 {3,S} {6,S} @@ -161,7 +161,7 @@ entry( index = 11, label = "Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing_Ext-2CNO-R_Ext-3R!H-R_Ext-4R!H-R_Sp-4R!H-3R!H_Ext-5R!H-R_Ext-6R!H-R_Int-6R!H-2CNO_N-Sp-5R!H-=4R!H", - group = + group = """ 1 * H u1 2 * C u1 r1 {3,[S,D,T,B]} {6,[S,D,T,B]} @@ -177,7 +177,7 @@ entry( index = 12, label = "Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing_Ext-2CNO-R_Ext-3R!H-R_Ext-4R!H-R_Sp-4R!H-3R!H_Ext-5R!H-R_Ext-6R!H-R_Int-6R!H-2CNO_N-Sp-5R!H-=4R!H_Ext-3R!H-R", - group = + group = """ 1 * H u1 2 * C u1 r1 {3,[S,D,T,B]} {6,[S,D,T,B]} @@ -194,7 +194,7 @@ entry( index = 13, label = "Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing_Ext-2CNO-R_Ext-3R!H-R_Ext-4R!H-R_Sp-4R!H-3R!H_Ext-3R!H-R", - group = + group = """ 1 * H u1 2 * C u1 r1 {3,S} @@ -209,7 +209,7 @@ entry( index = 14, label = "Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing_Ext-2CNO-R_Ext-3R!H-R_Ext-4R!H-R_N-Sp-4R!H-3R!H", - group = + group = """ 1 * H u1 2 * C u1 r1 {3,[S,D,T,B]} @@ -223,7 +223,7 @@ entry( index = 15, label = "Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing_Ext-2CNO-R_Ext-3R!H-R_Ext-4R!H-R_N-Sp-4R!H-3R!H_Ext-5R!H-R_Ext-5R!H-R", - group = + group = """ 1 * H u1 2 * C u1 r1 {3,S} @@ -239,7 +239,7 @@ entry( index = 16, label = "Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing_Ext-2CNO-R_Ext-3R!H-R_Ext-4R!H-R_N-Sp-4R!H-3R!H_Ext-5R!H-R_Ext-5R!H-R_Ext-2CNO-R", - group = + group = """ 1 * H u1 2 * C u1 r1 {3,S} {8,[S,D,T,B]} @@ -256,7 +256,7 @@ entry( index = 17, label = "Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing_Ext-2CNO-R_Ext-3R!H-R_Ext-4R!H-R_N-Sp-4R!H-3R!H_Ext-3R!H-R", - group = + group = """ 1 * H u1 2 * C u1 r1 {3,[S,D,T,B]} @@ -271,7 +271,7 @@ entry( index = 18, label = "Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing_Ext-2CNO-R_Ext-3R!H-R_Ext-4R!H-R_N-Sp-4R!H-3R!H_Ext-5R!H-R_Ext-2CNO-R", - group = + group = """ 1 * H u1 2 * C u1 r1 {3,[S,D,T,B]} {7,[S,D,T,B]} @@ -287,7 +287,7 @@ entry( index = 19, label = "Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing_Ext-2CNO-R_Ext-3R!H-R_Ext-4R!H-R_N-Sp-4R!H-3R!H_Ext-5R!H-R_Ext-2CNO-R_Sp-3R!H-=2CNO", - group = + group = """ 1 * H u1 2 * C u1 r1 {3,B} {7,[S,D,T,B]} @@ -303,7 +303,7 @@ entry( index = 20, label = "Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing_Ext-2CNO-R_Ext-3R!H-R_Ext-4R!H-R_N-Sp-4R!H-3R!H_Ext-5R!H-R_Ext-2CNO-R_N-Sp-3R!H-=2CNO", - group = + group = """ 1 * H u1 2 * C u1 r1 {3,S} {7,[S,D,T,B]} @@ -319,7 +319,7 @@ entry( index = 21, label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing", - group = + group = """ 1 * H u1 2 * [O,N,C] u1 r0 @@ -330,7 +330,7 @@ entry( index = 22, label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R", - group = + group = """ 1 * H u1 2 * [O,N,C] u1 r0 {3,[S,D,T,B]} @@ -342,7 +342,7 @@ entry( index = 23, label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO", - group = + group = """ 1 * H u1 2 * [O,N,C] u1 r0 {3,D} @@ -354,7 +354,7 @@ entry( index = 24, label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O", - group = + group = """ 1 * H u1 2 * [O,N,C] u1 r0 {3,D} @@ -366,7 +366,7 @@ entry( index = 25, label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_N-3R!H->O", - group = + group = """ 1 * H u1 2 * [O,N,C] u1 r0 {3,D} @@ -378,7 +378,7 @@ entry( index = 26, label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_N-3R!H->O_Ext-2CNO-R", - group = + group = """ 1 * H u1 2 * C u1 r0 {3,D} {4,S} @@ -391,7 +391,7 @@ entry( index = 27, label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_N-3R!H->O_Ext-2CNO-R_Ext-3CS-R", - group = + group = """ 1 * H u1 2 * C u1 r0 {3,D} {4,S} @@ -405,7 +405,7 @@ entry( index = 28, label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_N-3R!H->O_Ext-3CS-R", - group = + group = """ 1 * H u1 2 * [O,N,C] u1 r0 {3,D} @@ -418,7 +418,7 @@ entry( index = 29, label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_N-3R!H->O_Ext-3CS-R_2CNO->N", - group = + group = """ 1 * H u1 r0 2 * N u1 r0 {3,D} @@ -431,7 +431,7 @@ entry( index = 30, label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_N-3R!H->O_Ext-3CS-R_N-2CNO->N", - group = + group = """ 1 * H u1 r0 2 * C u1 r0 {3,D} @@ -444,7 +444,7 @@ entry( index = 31, label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO", - group = + group = """ 1 * H u1 2 * [O,N,C] u1 r0 {3,[B,S,T]} @@ -456,7 +456,7 @@ entry( index = 32, label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O", - group = + group = """ 1 * H u1 2 * O u1 r0 {3,S} @@ -468,7 +468,7 @@ entry( index = 33, label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_3R!H->O", - group = + group = """ 1 * H u1 r0 2 * O u1 r0 {3,S} @@ -480,7 +480,7 @@ entry( index = 34, label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O", - group = + group = """ 1 * H u1 r0 2 * O u1 r0 {3,S} @@ -492,7 +492,7 @@ entry( index = 35, label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O", - group = + group = """ 1 * H u1 2 * C u1 r0 {3,[B,S,T]} @@ -504,7 +504,7 @@ entry( index = 36, label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_Ext-2CN-R", - group = + group = """ 1 * H u1 2 * C u1 r0 {3,S} {4,S} @@ -517,7 +517,7 @@ entry( index = 37, label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_Ext-2CN-R_Ext-2CN-R", - group = + group = """ 1 * H u1 2 * C u1 r0 {3,S} {4,S} {5,[S,D,T,B]} @@ -531,7 +531,7 @@ entry( index = 38, label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_Ext-2CN-R_Ext-2CN-R_Ext-5R!H-R_Ext-3R!H-R", - group = + group = """ 1 * H u1 2 * C u1 r0 {3,S} {4,S} {5,[S,D,T,B]} @@ -547,7 +547,7 @@ entry( index = 39, label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_Ext-2CN-R_Ext-3R!H-R", - group = + group = """ 1 * H u1 2 * C u1 r0 {3,S} {4,S} @@ -561,7 +561,7 @@ entry( index = 40, label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_Ext-2CN-R_Ext-3R!H-R_Ext-4R!H-R", - group = + group = """ 1 * H u1 r0 2 * C u1 r0 {3,S} {4,S} @@ -576,7 +576,7 @@ entry( index = 41, label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C", - group = + group = """ 1 * H u1 2 * C u1 r0 {3,[B,S,T]} @@ -588,7 +588,7 @@ entry( index = 42, label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN", - group = + group = """ 1 * H u1 2 * C u1 r0 {3,S} @@ -600,7 +600,7 @@ entry( index = 43, label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN_Ext-3C-R", - group = + group = """ 1 * H u1 2 * C u1 r0 {3,S} @@ -613,7 +613,7 @@ entry( index = 44, label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN_Ext-3C-R_Sp-4R!H=3C", - group = + group = """ 1 * H u1 2 * C u1 r0 {3,S} @@ -626,7 +626,7 @@ entry( index = 45, label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN_Ext-3C-R_Sp-4R!H=3C_3C-inRing", - group = + group = """ 1 * H u1 2 * C u1 r0 {3,S} @@ -639,7 +639,7 @@ entry( index = 46, label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN_Ext-3C-R_Sp-4R!H=3C_3C-inRing_Ext-4R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H", - group = + group = """ 1 * H u1 r0 2 * C u1 r0 {3,S} @@ -654,7 +654,7 @@ entry( index = 47, label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN_Ext-3C-R_Sp-4R!H=3C_3C-inRing_Ext-4R!H-R_Ext-5R!H-R_N-Sp-6R!H-5R!H", - group = + group = """ 1 * H u1 r0 2 * C u1 r0 {3,S} @@ -669,7 +669,7 @@ entry( index = 48, label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN_Ext-3C-R_Sp-4R!H=3C_N-3C-inRing", - group = + group = """ 1 * H u1 2 * C u1 r0 {3,S} @@ -682,7 +682,7 @@ entry( index = 49, label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN_Ext-3C-R_N-Sp-4R!H=3C", - group = + group = """ 1 * H u1 2 * C u1 r0 {3,S} @@ -695,7 +695,7 @@ entry( index = 50, label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN_Ext-3C-R_N-Sp-4R!H=3C_Sp-4R!H-3C", - group = + group = """ 1 * H u1 2 * C u1 r0 {3,S} @@ -708,7 +708,7 @@ entry( index = 51, label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN_Ext-3C-R_N-Sp-4R!H=3C_N-Sp-4R!H-3C", - group = + group = """ 1 * H u1 2 * C u1 r0 {3,S} @@ -721,7 +721,7 @@ entry( index = 52, label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN_Ext-3C-R_N-Sp-4R!H=3C_N-Sp-4R!H-3C_3C-inRing", - group = + group = """ 1 * H u1 r0 2 * C u1 r0 {3,S} @@ -734,7 +734,7 @@ entry( index = 53, label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN_Ext-3C-R_N-Sp-4R!H=3C_N-Sp-4R!H-3C_N-3C-inRing", - group = + group = """ 1 * H u1 2 * C u1 r0 {3,S} @@ -747,7 +747,7 @@ entry( index = 54, label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN_Ext-3C-R_N-Sp-4R!H=3C_N-Sp-4R!H-3C_N-3C-inRing_Ext-4R!H-R", - group = + group = """ 1 * H u1 2 * C u1 r0 {3,S} @@ -761,7 +761,7 @@ entry( index = 55, label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_N-Sp-3C-2CN", - group = + group = """ 1 * H u1 r0 2 * C u1 r0 {3,T} @@ -773,7 +773,7 @@ entry( index = 56, label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_N-3R!H->C", - group = + group = """ 1 * H u1 2 * C u1 r0 {3,[B,S,T]} @@ -785,7 +785,7 @@ entry( index = 57, label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_2CNO->O", - group = + group = """ 1 * H u1 2 * O u1 r0 @@ -796,7 +796,7 @@ entry( index = 58, label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_N-2CNO->O", - group = + group = """ 1 * H u1 r0 2 * C u1 r0 @@ -807,7 +807,7 @@ entry( index = 59, label = "Root_N-1R->H", - group = + group = """ 1 * [O,S,C,N] u1 2 * R u1 @@ -818,7 +818,7 @@ entry( index = 60, label = "Root_N-1R->H_1CNOS->N", - group = + group = """ 1 * N u1 2 * R u1 @@ -829,7 +829,7 @@ entry( index = 61, label = "Root_N-1R->H_1CNOS->N_Ext-2R-R", - group = + group = """ 1 * N u1 2 * R u1 {3,[S,D,T,B]} @@ -841,7 +841,7 @@ entry( index = 62, label = "Root_N-1R->H_1CNOS->N_Ext-2R-R_3R!H-u0", - group = + group = """ 1 * N u1 2 * R u1 {3,[S,D,T,B]} @@ -853,7 +853,7 @@ entry( index = 63, label = "Root_N-1R->H_1CNOS->N_Ext-2R-R_3R!H-u0_2R->C", - group = + group = """ 1 * N u1 r0 2 * C u1 r0 {3,[S,D,T,B]} @@ -865,7 +865,7 @@ entry( index = 64, label = "Root_N-1R->H_1CNOS->N_Ext-2R-R_3R!H-u0_N-2R->C", - group = + group = """ 1 * N u1 2 * [O,N] u1 {3,S} @@ -877,7 +877,7 @@ entry( index = 65, label = "Root_N-1R->H_1CNOS->N_Ext-2R-R_3R!H-u0_N-2R->C_3R!H->C", - group = + group = """ 1 * N u1 2 * [O,N] u1 {3,S} @@ -889,7 +889,7 @@ entry( index = 66, label = "Root_N-1R->H_1CNOS->N_Ext-2R-R_3R!H-u0_N-2R->C_3R!H->C_Ext-1N-R", - group = + group = """ 1 * N u1 r0 {4,[S,D,T,B]} 2 * [O,N] u1 r0 {3,S} @@ -902,7 +902,7 @@ entry( index = 67, label = "Root_N-1R->H_1CNOS->N_Ext-2R-R_3R!H-u0_N-2R->C_N-3R!H->C", - group = + group = """ 1 * N u1 2 * [O,N] u1 {3,S} @@ -914,7 +914,7 @@ entry( index = 68, label = "Root_N-1R->H_1CNOS->N_Ext-2R-R_3R!H-u0_N-2R->C_N-3R!H->C_Ext-1N-R", - group = + group = """ 1 * N u1 {4,[S,D]} 2 * [O,N] u1 {3,S} @@ -927,7 +927,7 @@ entry( index = 69, label = "Root_N-1R->H_1CNOS->N_Ext-2R-R_3R!H-u0_N-2R->C_N-3R!H->C_Ext-1N-R_2NO->O", - group = + group = """ 1 * N u1 {4,[S,D]} 2 * O u1 {3,S} @@ -940,7 +940,7 @@ entry( index = 70, label = "Root_N-1R->H_1CNOS->N_Ext-2R-R_3R!H-u0_N-2R->C_N-3R!H->C_Ext-1N-R_N-2NO->O", - group = + group = """ 1 * N u1 {4,[S,D]} 2 * N u1 {3,S} @@ -953,7 +953,7 @@ entry( index = 71, label = "Root_N-1R->H_1CNOS->N_Ext-2R-R_N-3R!H-u0", - group = + group = """ 1 * N u1 2 * O u1 {3,S} @@ -965,7 +965,7 @@ entry( index = 72, label = "Root_N-1R->H_1CNOS->N_Ext-2R-R_N-3R!H-u0_Ext-1N-R", - group = + group = """ 1 * N u1 r0 {4,[S,D,T,B]} 2 * O u1 r0 {3,S} @@ -978,7 +978,7 @@ entry( index = 73, label = "Root_N-1R->H_1CNOS->N_Ext-1N-R", - group = + group = """ 1 * N u1 {3,[S,D,T,B]} 2 * R u1 @@ -990,7 +990,7 @@ entry( index = 74, label = "Root_N-1R->H_1CNOS->N_Ext-1N-R_Ext-1N-R", - group = + group = """ 1 * N u1 {3,[S,D,T,B]} {4,[S,D,T,B]} 2 * R u1 @@ -1003,7 +1003,7 @@ entry( index = 75, label = "Root_N-1R->H_1CNOS->N_Ext-1N-R_Ext-1N-R_2R->C", - group = + group = """ 1 * N u1 {3,[S,D,T,B]} {4,[S,D,T,B]} 2 * C u1 @@ -1016,7 +1016,7 @@ entry( index = 76, label = "Root_N-1R->H_1CNOS->N_Ext-1N-R_Ext-1N-R_N-2R->C", - group = + group = """ 1 * N u1 r0 {3,[S,D,T,B]} {4,[S,D,T,B]} 2 * O u1 r0 @@ -1029,7 +1029,7 @@ entry( index = 77, label = "Root_N-1R->H_N-1CNOS->N", - group = + group = """ 1 * [O,C,S] u1 2 * R u1 @@ -1040,7 +1040,7 @@ entry( index = 78, label = "Root_N-1R->H_N-1CNOS->N_1COS->O", - group = + group = """ 1 * O u1 2 * R u1 @@ -1051,7 +1051,7 @@ entry( index = 79, label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R", - group = + group = """ 1 * O u1 {3,[S,D,T,B]} 2 * R u1 @@ -1063,7 +1063,7 @@ entry( index = 80, label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R", - group = + group = """ 1 * O u1 {3,[S,D,T,B]} 2 * R u1 {4,[S,D,T,B]} @@ -1076,7 +1076,7 @@ entry( index = 81, label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R", - group = + group = """ 1 * O u1 {3,[S,D,T,B]} 2 * C u1 {4,[S,D,T,B]} @@ -1090,7 +1090,7 @@ entry( index = 82, label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Ext-2R-R", - group = + group = """ 1 * O u1 {3,[S,D,T,B]} 2 * C u1 {4,[S,D,T,B]} {6,[S,D,T,B]} @@ -1105,7 +1105,7 @@ entry( index = 83, label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Ext-2R-R_Ext-4R!H-R", - group = + group = """ 1 * O u1 r0 {3,[S,D,T,B]} 2 * C u1 {4,[S,D,T,B]} {6,[S,D,T,B]} @@ -1121,7 +1121,7 @@ entry( index = 84, label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Ext-2R-R_Ext-5R!H-R_Ext-5R!H-R", - group = + group = """ 1 * O u1 r0 {3,S} 2 * C u1 {4,[S,D,T,B]} {6,[S,D,T,B]} @@ -1138,7 +1138,7 @@ entry( index = 85, label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Ext-2R-R_2R-inRing", - group = + group = """ 1 * O u1 r0 {3,S} 2 * C u1 r1 {4,B} {6,B} @@ -1153,7 +1153,7 @@ entry( index = 86, label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Ext-2R-R_N-2R-inRing", - group = + group = """ 1 * O u1 {3,[S,D,T,B]} 2 * C u1 r0 {4,[S,D,T,B]} {6,[S,D,T,B]} @@ -1168,7 +1168,7 @@ entry( index = 87, label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Sp-4R!H-2R", - group = + group = """ 1 * O u1 {3,[S,D,T,B]} 2 * C u1 {4,S} @@ -1182,7 +1182,7 @@ entry( index = 88, label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Sp-4R!H-2R_Sp-5R!H-4R!H", - group = + group = """ 1 * O u1 r0 {3,S} 2 * C u1 {4,S} @@ -1196,7 +1196,7 @@ entry( index = 89, label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Sp-4R!H-2R_N-Sp-5R!H-4R!H", - group = + group = """ 1 * O u1 {3,[S,D,T,B]} 2 * C u1 {4,S} @@ -1210,7 +1210,7 @@ entry( index = 90, label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Sp-4R!H-2R_N-Sp-5R!H-4R!H_4R!H-inRing", - group = + group = """ 1 * O u1 {3,[S,D,T,B]} 2 * C u1 r0 {4,S} @@ -1224,7 +1224,7 @@ entry( index = 91, label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Sp-4R!H-2R_N-Sp-5R!H-4R!H_N-4R!H-inRing", - group = + group = """ 1 * O u1 {3,[S,D,T,B]} 2 * C u1 r0 {4,S} @@ -1238,7 +1238,7 @@ entry( index = 92, label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_N-Sp-4R!H-2R", - group = + group = """ 1 * O u1 {3,[S,D,T,B]} 2 * C u1 r0 {4,[B,D]} @@ -1252,7 +1252,7 @@ entry( index = 93, label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R", - group = + group = """ 1 * O u1 {3,[S,D,T,B]} 2 * C u1 {4,[S,D,T,B]} {5,[S,D,T,B]} @@ -1266,7 +1266,7 @@ entry( index = 94, label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R_4R!H->O", - group = + group = """ 1 * O u1 r0 {3,S} 2 * C u1 {4,[S,D,T,B]} {5,S} @@ -1280,7 +1280,7 @@ entry( index = 95, label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R_N-4R!H->O", - group = + group = """ 1 * O u1 {3,[S,D,T,B]} 2 * C u1 {4,[S,D,T,B]} {5,[S,D,T,B]} @@ -1294,7 +1294,7 @@ entry( index = 96, label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R_N-4R!H->O_Ext-2R-R", - group = + group = """ 1 * O u1 {3,S} 2 * C u1 {4,[S,D,T,B]} {5,[S,D,T,B]} {6,[S,D,T,B]} @@ -1309,7 +1309,7 @@ entry( index = 97, label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R_N-4R!H->O_Ext-2R-R_3R!H->O", - group = + group = """ 1 * O u1 r0 {3,S} 2 * C u1 {4,[S,D,T,B]} {5,[S,D,T,B]} {6,[S,D,T,B]} @@ -1324,7 +1324,7 @@ entry( index = 98, label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R_N-4R!H->O_Ext-2R-R_N-3R!H->O", - group = + group = """ 1 * O u1 r0 {3,S} 2 * C u1 {4,[S,D,T,B]} {5,[S,D,T,B]} {6,[S,D,T,B]} @@ -1339,7 +1339,7 @@ entry( index = 99, label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R_N-4R!H->O_3R!H->O", - group = + group = """ 1 * O u1 {3,[S,D,T,B]} 2 * C u1 {4,[S,D,T,B]} {5,[S,D,T,B]} @@ -1353,7 +1353,7 @@ entry( index = 100, label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R_N-4R!H->O_N-3R!H->O", - group = + group = """ 1 * O u1 {3,[S,D,T,B]} 2 * C u1 {4,[S,D,T,B]} {5,[S,D,T,B]} @@ -1367,7 +1367,7 @@ entry( index = 101, label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R", - group = + group = """ 1 * O u1 {3,S} 2 * R u1 {4,S} @@ -1380,7 +1380,7 @@ entry( index = 102, label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R_2R->C", - group = + group = """ 1 * O u1 r0 {3,S} 2 * C u1 r0 {4,S} @@ -1393,7 +1393,7 @@ entry( index = 103, label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R_N-2R->C", - group = + group = """ 1 * O u1 r0 {3,S} 2 * O u1 {4,S} @@ -1406,7 +1406,7 @@ entry( index = 104, label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_N-Sp-4R!H-2R", - group = + group = """ 1 * O u1 {3,S} 2 * C u1 {4,[B,D]} @@ -1419,7 +1419,7 @@ entry( index = 105, label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_N-Sp-4R!H-2R_4R!H->O", - group = + group = """ 1 * O u1 r0 {3,S} 2 * C u1 {4,[B,D]} @@ -1432,7 +1432,7 @@ entry( index = 106, label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_N-Sp-4R!H-2R_N-4R!H->O", - group = + group = """ 1 * O u1 r0 {3,S} 2 * C u1 {4,[B,D]} @@ -1445,7 +1445,7 @@ entry( index = 107, label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C", - group = + group = """ 1 * O u1 {3,S} 2 * C u1 @@ -1457,7 +1457,7 @@ entry( index = 108, label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C_3R!H->O", - group = + group = """ 1 * O u1 r0 {3,S} 2 * C u1 r0 @@ -1469,7 +1469,7 @@ entry( index = 109, label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C_N-3R!H->O", - group = + group = """ 1 * O u1 r0 {3,S} 2 * C u1 @@ -1481,7 +1481,7 @@ entry( index = 110, label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_N-2R->C", - group = + group = """ 1 * O u1 {3,[S,D,T,B]} 2 * [O,S] u1 @@ -1493,7 +1493,7 @@ entry( index = 111, label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_N-2R->C_3R!H->N", - group = + group = """ 1 * O u1 r0 {3,S} 2 * [O,S] u1 @@ -1505,7 +1505,7 @@ entry( index = 112, label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_N-2R->C_N-3R!H->N", - group = + group = """ 1 * O u1 {3,[S,D,T,B]} 2 * [O,S] u1 @@ -1517,7 +1517,7 @@ entry( index = 113, label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_N-2R->C_N-3R!H->N_2OS->O", - group = + group = """ 1 * O u1 {3,[S,D,T,B]} 2 * O u1 r0 @@ -1529,7 +1529,7 @@ entry( index = 114, label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_N-2R->C_N-3R!H->N_N-2OS->O", - group = + group = """ 1 * O u1 {3,[S,D,T,B]} 2 * S u1 r0 @@ -1541,7 +1541,7 @@ entry( index = 115, label = "Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C", - group = + group = """ 1 * O u1 2 * C u1 @@ -1552,7 +1552,7 @@ entry( index = 116, label = "Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C_Ext-2C-R", - group = + group = """ 1 * O u1 r0 2 * C u1 {3,[S,D,T,B]} @@ -1564,7 +1564,7 @@ entry( index = 117, label = "Root_N-1R->H_N-1CNOS->N_1COS->O_N-2R->C", - group = + group = """ 1 * O u1 2 * [O,S] u1 r0 @@ -1575,7 +1575,7 @@ entry( index = 118, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O", - group = + group = """ 1 * [C,S] u1 2 * R u1 @@ -1586,7 +1586,7 @@ entry( index = 119, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C", - group = + group = """ 1 * C u1 2 * R u1 @@ -1597,7 +1597,7 @@ entry( index = 120, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_1C-inRing", - group = + group = """ 1 * C u1 r1 2 * C u1 @@ -1608,7 +1608,7 @@ entry( index = 121, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_Sp-3R!H-1C", - group = + group = """ 1 * C u1 r1 {3,S} 2 * C u1 @@ -1620,7 +1620,7 @@ entry( index = 122, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_Sp-3R!H-1C_2R-inRing", - group = + group = """ 1 * C u1 r1 {3,S} 2 * C u1 r1 @@ -1632,7 +1632,7 @@ entry( index = 123, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_Sp-3R!H-1C_N-2R-inRing", - group = + group = """ 1 * C u1 r1 {3,S} 2 * C u1 r0 @@ -1644,7 +1644,7 @@ entry( index = 124, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_Sp-3R!H-1C_N-2R-inRing_Ext-2R-R", - group = + group = """ 1 * C u1 r1 {3,S} 2 * C u1 r0 {4,[S,D,T,B]} @@ -1657,7 +1657,7 @@ entry( index = 125, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_N-Sp-3R!H-1C", - group = + group = """ 1 * C u1 r1 {3,[B,D,T]} 2 * C u1 @@ -1669,7 +1669,7 @@ entry( index = 126, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_N-Sp-3R!H-1C_Ext-2R-R", - group = + group = """ 1 * C u1 r1 {3,[B,D,T]} 2 * C u1 {4,[S,D,T,B]} @@ -1682,7 +1682,7 @@ entry( index = 127, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_N-Sp-3R!H-1C_Ext-2R-R_2R-inRing", - group = + group = """ 1 * C u1 r1 {3,B} 2 * C u1 r1 {4,[S,D,T,B]} @@ -1695,7 +1695,7 @@ entry( index = 128, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_N-Sp-3R!H-1C_Ext-2R-R_N-2R-inRing", - group = + group = """ 1 * C u1 r1 {3,[B,D,T]} 2 * C u1 r0 {4,[S,D,T,B]} @@ -1708,7 +1708,7 @@ entry( index = 129, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_N-Sp-3R!H-1C_Ext-2R-R_N-2R-inRing_Sp-4R!H-2R", - group = + group = """ 1 * C u1 r1 {3,[B,D,T]} 2 * C u1 r0 {4,S} @@ -1721,7 +1721,7 @@ entry( index = 130, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_N-Sp-3R!H-1C_Ext-2R-R_N-2R-inRing_N-Sp-4R!H-2R", - group = + group = """ 1 * C u1 r1 {3,[B,D,T]} 2 * C u1 r0 {4,[B,D]} @@ -1734,7 +1734,7 @@ entry( index = 131, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing", - group = + group = """ 1 * C u1 r0 2 * R u1 @@ -1745,7 +1745,7 @@ entry( index = 132, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R", - group = + group = """ 1 * C u1 r0 2 * R u1 {3,[S,D,T,B]} @@ -1757,7 +1757,7 @@ entry( index = 133, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R", - group = + group = """ 1 * C u1 r0 2 * C u1 {3,[S,D,T,B]} {4,[S,D,T,B]} @@ -1770,7 +1770,7 @@ entry( index = 134, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R", - group = + group = """ 1 * C u1 r0 2 * C u1 {3,[S,D,T,B]} {4,[S,D,T,B]} {5,[S,D,T,B]} @@ -1784,7 +1784,7 @@ entry( index = 135, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R_Ext-1C-R", - group = + group = """ 1 * C u1 r0 {6,[S,D,T,B]} 2 * C u1 {3,[S,D,T,B]} {4,[S,D,T,B]} {5,[S,D,T,B]} @@ -1799,7 +1799,7 @@ entry( index = 136, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R_Ext-1C-R_6R!H->C", - group = + group = """ 1 * C u1 r0 {6,[S,D,T,B]} 2 * C u1 {3,[S,D,T,B]} {4,[S,D,T,B]} {5,[S,D,T,B]} @@ -1814,7 +1814,7 @@ entry( index = 137, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R_Ext-1C-R_6R!H->C_Ext-1C-R", - group = + group = """ 1 * C u1 r0 {6,[S,D,T,B]} {7,[S,D,T,B]} 2 * C u1 {3,[S,D,T,B]} {4,[S,D,T,B]} {5,[S,D,T,B]} @@ -1830,7 +1830,7 @@ entry( index = 138, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R_Ext-1C-R_6R!H->C_Ext-1C-R_Ext-1C-R", - group = + group = """ 1 * C u1 r0 {6,[S,D,T,B]} {7,[S,D,T,B]} {8,[S,D,T,B]} 2 * C u1 r0 {3,[S,D,T,B]} {4,[S,D,T,B]} {5,[S,D,T,B]} @@ -1847,7 +1847,7 @@ entry( index = 139, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R_Ext-1C-R_6R!H->C_Ext-1C-R_7R!H->O", - group = + group = """ 1 * C u1 r0 {6,[S,D,T,B]} {7,[S,D,T,B]} 2 * C u1 {3,[S,D,T,B]} {4,[S,D,T,B]} {5,[S,D,T,B]} @@ -1863,7 +1863,7 @@ entry( index = 140, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R_Ext-1C-R_6R!H->C_Ext-1C-R_N-7R!H->O", - group = + group = """ 1 * C u1 r0 {6,[S,D,T,B]} {7,[S,D,T,B]} 2 * C u1 {3,[S,D,T,B]} {4,[S,D,T,B]} {5,[S,D,T,B]} @@ -1879,7 +1879,7 @@ entry( index = 141, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R_Ext-1C-R_6R!H->C_Ext-6C-R", - group = + group = """ 1 * C u1 r0 {6,[S,D,T,B]} 2 * C u1 {3,[S,D,T,B]} {4,[S,D,T,B]} {5,[S,D,T,B]} @@ -1895,7 +1895,7 @@ entry( index = 142, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R_Ext-1C-R_N-6R!H->C", - group = + group = """ 1 * C u1 r0 {6,[S,D,T,B]} 2 * C u1 r0 {3,[S,D,T,B]} {4,[S,D,T,B]} {5,[S,D,T,B]} @@ -1910,7 +1910,7 @@ entry( index = 143, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_3R!H->O", - group = + group = """ 1 * C u1 r0 2 * C u1 {3,[S,D,T,B]} {4,[S,D,T,B]} @@ -1923,7 +1923,7 @@ entry( index = 144, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_3R!H->O_Ext-1C-R", - group = + group = """ 1 * C u1 r0 {5,[S,D,T,B]} 2 * C u1 {3,[S,D,T,B]} {4,[S,D,T,B]} @@ -1937,7 +1937,7 @@ entry( index = 145, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_3R!H->O_Ext-1C-R_5R!H->C", - group = + group = """ 1 * C u1 r0 {5,[S,D,T,B]} 2 * C u1 {3,[S,D,T,B]} {4,[S,D,T,B]} @@ -1951,7 +1951,7 @@ entry( index = 146, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_3R!H->O_Ext-1C-R_5R!H->C_Ext-1C-R", - group = + group = """ 1 * C u1 r0 {5,[S,D,T,B]} {6,[S,D,T,B]} 2 * C u1 {3,[S,D,T,B]} {4,[S,D,T,B]} @@ -1966,7 +1966,7 @@ entry( index = 147, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_3R!H->O_Ext-1C-R_5R!H->C_Ext-1C-R_6R!H->C", - group = + group = """ 1 * C u1 r0 {5,[S,D,T,B]} {6,[S,D,T,B]} 2 * C u1 {3,[S,D,T,B]} {4,[S,D,T,B]} @@ -1981,7 +1981,7 @@ entry( index = 148, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_3R!H->O_Ext-1C-R_5R!H->C_Ext-1C-R_N-6R!H->C", - group = + group = """ 1 * C u1 r0 {5,[S,D,T,B]} {6,[S,D,T,B]} 2 * C u1 {3,[S,D,T,B]} {4,[S,D,T,B]} @@ -1996,7 +1996,7 @@ entry( index = 149, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_3R!H->O_Ext-1C-R_N-5R!H->C", - group = + group = """ 1 * C u1 r0 {5,[S,D,T,B]} 2 * C u1 {3,[S,D,T,B]} {4,[S,D,T,B]} @@ -2010,7 +2010,7 @@ entry( index = 150, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_N-3R!H->O", - group = + group = """ 1 * C u1 r0 2 * C u1 {3,[S,D,T,B]} {4,[S,D,T,B]} @@ -2023,7 +2023,7 @@ entry( index = 151, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_N-3R!H->O_Ext-3C-R", - group = + group = """ 1 * C u1 r0 2 * C u1 r0 {3,S} {4,S} @@ -2037,7 +2037,7 @@ entry( index = 152, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_N-3R!H->O_Ext-1C-R", - group = + group = """ 1 * C u1 r0 {5,[S,D,T,B]} 2 * C u1 {3,[S,D,T,B]} {4,[S,D,T,B]} @@ -2051,7 +2051,7 @@ entry( index = 153, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_N-3R!H->O_Ext-1C-R_Ext-5R!H-R", - group = + group = """ 1 * C u1 r0 {5,S} 2 * C u1 r0 {3,S} {4,S} @@ -2066,7 +2066,7 @@ entry( index = 154, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_N-3R!H->O_Ext-1C-R_Ext-1C-R", - group = + group = """ 1 * C u1 r0 {5,[S,D,T,B]} {6,[S,D,T,B]} 2 * C u1 {3,[S,D,T,B]} {4,[S,D,T,B]} @@ -2081,7 +2081,7 @@ entry( index = 155, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R", - group = + group = """ 1 * C u1 r0 2 * C u1 {3,[S,D,T,B]} @@ -2094,7 +2094,7 @@ entry( index = 156, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_Sp-3R!H=2R", - group = + group = """ 1 * C u1 r0 2 * C u1 {3,D} @@ -2107,7 +2107,7 @@ entry( index = 157, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_Sp-3R!H=2R_Ext-1C-R", - group = + group = """ 1 * C u1 r0 {5,[S,D,T,B]} 2 * C u1 {3,D} @@ -2121,7 +2121,7 @@ entry( index = 158, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_Sp-3R!H=2R_Ext-1C-R_Sp-5R!H-1C", - group = + group = """ 1 * C u1 r0 {5,S} 2 * C u1 {3,D} @@ -2135,7 +2135,7 @@ entry( index = 159, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_Sp-3R!H=2R_Ext-1C-R_Sp-5R!H-1C_5R!H-inRing", - group = + group = """ 1 * C u1 r0 {5,S} 2 * C u1 {3,D} @@ -2149,7 +2149,7 @@ entry( index = 160, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_Sp-3R!H=2R_Ext-1C-R_Sp-5R!H-1C_N-5R!H-inRing", - group = + group = """ 1 * C u1 r0 {5,S} 2 * C u1 {3,D} @@ -2163,7 +2163,7 @@ entry( index = 161, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_Sp-3R!H=2R_Ext-1C-R_N-Sp-5R!H-1C", - group = + group = """ 1 * C u1 r0 {5,[B,D,T]} 2 * C u1 r0 {3,D} @@ -2177,7 +2177,7 @@ entry( index = 162, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R", - group = + group = """ 1 * C u1 r0 2 * C u1 {3,[S,T]} @@ -2190,7 +2190,7 @@ entry( index = 163, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R_Sp-4R!H=3R!H", - group = + group = """ 1 * C u1 r0 2 * C u1 {3,[S,T]} @@ -2203,7 +2203,7 @@ entry( index = 164, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R_Sp-4R!H=3R!H_Ext-1C-R", - group = + group = """ 1 * C u1 r0 {5,S} 2 * C u1 {3,[S,T]} @@ -2217,7 +2217,7 @@ entry( index = 165, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R_Sp-4R!H=3R!H_Ext-1C-R_Ext-5R!H-R", - group = + group = """ 1 * C u1 r0 {5,S} 2 * C u1 {3,[S,T]} @@ -2232,7 +2232,7 @@ entry( index = 166, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R_N-Sp-4R!H=3R!H", - group = + group = """ 1 * C u1 r0 2 * C u1 {3,S} @@ -2245,7 +2245,7 @@ entry( index = 167, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R_N-Sp-4R!H=3R!H_3R!H-inRing", - group = + group = """ 1 * C u1 r0 2 * C u1 r0 {3,S} @@ -2258,7 +2258,7 @@ entry( index = 168, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R_N-Sp-4R!H=3R!H_N-3R!H-inRing", - group = + group = """ 1 * C u1 r0 2 * C u1 r0 {3,S} @@ -2271,7 +2271,7 @@ entry( index = 169, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R", - group = + group = """ 1 * C u1 r0 2 * R u1 {3,S} @@ -2283,7 +2283,7 @@ entry( index = 170, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C", - group = + group = """ 1 * C u1 r0 2 * R u1 {3,S} @@ -2295,7 +2295,7 @@ entry( index = 171, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_2R->C", - group = + group = """ 1 * C u1 r0 2 * C u1 {3,S} @@ -2307,7 +2307,7 @@ entry( index = 172, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_2R->C_Ext-1C-R", - group = + group = """ 1 * C u1 r0 {4,[S,D,T,B]} 2 * C u1 {3,S} @@ -2320,7 +2320,7 @@ entry( index = 173, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_2R->C_Ext-1C-R_4R!H->C", - group = + group = """ 1 * C u1 r0 {4,S} 2 * C u1 r0 {3,S} @@ -2333,7 +2333,7 @@ entry( index = 174, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_2R->C_Ext-1C-R_N-4R!H->C", - group = + group = """ 1 * C u1 r0 {4,[S,D,T,B]} 2 * C u1 {3,S} @@ -2346,7 +2346,7 @@ entry( index = 175, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_N-2R->C", - group = + group = """ 1 * C u1 r0 2 * S u1 {3,S} @@ -2358,7 +2358,7 @@ entry( index = 176, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_N-2R->C_Ext-1C-R", - group = + group = """ 1 * C u1 r0 {4,[S,D,T,B]} 2 * S u1 {3,S} @@ -2371,7 +2371,7 @@ entry( index = 177, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_N-2R->C_Ext-1C-R_Ext-1C-R", - group = + group = """ 1 * C u1 r0 {4,[S,D,T,B]} {5,[S,D,T,B]} 2 * S u1 {3,S} @@ -2385,7 +2385,7 @@ entry( index = 178, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_N-3R!H->C", - group = + group = """ 1 * C u1 r0 2 * S u1 {3,S} @@ -2397,7 +2397,7 @@ entry( index = 179, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_N-3R!H->C_Ext-1C-R", - group = + group = """ 1 * C u1 r0 {4,[S,D,T,B]} 2 * S u1 {3,S} @@ -2410,7 +2410,7 @@ entry( index = 180, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R", - group = + group = """ 1 * C u1 r0 2 * C u1 {3,[D,T]} @@ -2422,7 +2422,7 @@ entry( index = 181, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_3R!H->O", - group = + group = """ 1 * C u1 r0 2 * C u1 {3,[D,T]} @@ -2434,7 +2434,7 @@ entry( index = 182, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_3R!H->O_Ext-1C-R", - group = + group = """ 1 * C u1 r0 {4,D} 2 * C u1 {3,[D,T]} @@ -2447,7 +2447,7 @@ entry( index = 183, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_3R!H->O_Ext-1C-R_4R!H->C", - group = + group = """ 1 * C u1 r0 {4,D} 2 * C u1 r0 {3,[D,T]} @@ -2460,7 +2460,7 @@ entry( index = 184, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_3R!H->O_Ext-1C-R_N-4R!H->C", - group = + group = """ 1 * C u1 r0 {4,D} 2 * C u1 r0 {3,[D,T]} @@ -2473,7 +2473,7 @@ entry( index = 185, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_N-3R!H->O", - group = + group = """ 1 * C u1 r0 2 * C u1 {3,[D,T]} @@ -2485,7 +2485,7 @@ entry( index = 186, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_N-3R!H->O_Sp-3CCSS#2R", - group = + group = """ 1 * C u1 r0 2 * C u1 {3,T} @@ -2497,7 +2497,7 @@ entry( index = 187, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_N-3R!H->O_N-Sp-3CCSS#2R", - group = + group = """ 1 * C u1 r0 2 * C u1 {3,D} @@ -2509,7 +2509,7 @@ entry( index = 188, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_N-3R!H->O_N-Sp-3CCSS#2R_Ext-1C-R", - group = + group = """ 1 * C u1 r0 {4,[S,D,T,B]} 2 * C u1 r0 {3,D} @@ -2522,7 +2522,7 @@ entry( index = 189, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_N-1CS->C", - group = + group = """ 1 * S u1 2 * S u1 @@ -2533,7 +2533,7 @@ entry( index = 190, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_N-1CS->C_Ext-1S-R", - group = + group = """ 1 * S u1 r0 {3,[S,D,T,B]} 2 * S u1 r0 @@ -2740,12 +2740,12 @@ forbidden( label = "Cl", - group = + group = """ 1 * Cl u1 """, shortDesc = u"""""", - longDesc = + longDesc = u""" """, @@ -2753,7 +2753,7 @@ forbidden( label = "O4", - group = + group = """ 1 O u1 {2,S} 2 * O u0 {1,S} {3,S} @@ -2761,9 +2761,24 @@ 4 O u1 {3,S} """, shortDesc = u"""""", - longDesc = + longDesc = u""" """, ) +forbidden( + label = "carbonaterecomb", + group = +""" +1 * C u1 {2,S} {3,S} {4,S} +2 O u0 {1,S} +3 O u0 {1,S} +4 O u0 {1,S} +""", + shortDesc = u"""""", + longDesc = +u""" + +""", +) diff --git a/input/kinetics/families/Retroene/groups.py b/input/kinetics/families/Retroene/groups.py index 955c22489e..ae5f406d42 100644 --- a/input/kinetics/families/Retroene/groups.py +++ b/input/kinetics/families/Retroene/groups.py @@ -32,22 +32,22 @@ label = "Root", group = """ -1 *3 R!H u0 {2,S} {3,[S,D]} -2 *4 R!H u0 {1,S} {4,[S,D]} -3 *2 R!H u0 {1,[S,D]} {5,[D,T,B]} -4 *5 R!H u0 {2,[S,D]} {6,S} -5 *1 R!H u0 {3,[D,T,B]} -6 *6 H u0 {4,S} +1 *3 R!H u0 {2,S} {3,[S,D]} +2 *4 R!H u0 {1,S} {4,[S,D]} +3 *2 R!H u0 {1,[S,D]} {5,[D,T,B]} +4 *5 R!H u0 {2,[S,D]} {6,S} +5 *1 R!H u0 {3,[D,T,B]} +6 *6 [H,Li] u0 {4,S} """, kinetics = None, ) entry( index = 1, - label = "Root_1R!H->C", + label = "Root_4R!H->C", group = """ -1 *3 C u0 {2,S} {3,[S,D]} +1 *3 R!H u0 {2,S} {3,[S,D]} 2 *4 R!H u0 {1,S} {4,[S,D]} 3 *2 C u0 {1,[S,D]} {5,[D,T,B]} 4 *5 C u0 {2,[S,D]} {6,S} @@ -59,10 +59,10 @@ entry( index = 2, - label = "Root_1R!H->C_2R!H->C", + label = "Root_4R!H->C_1R!H->O", group = """ -1 *3 C u0 {2,S} {3,[S,D]} +1 *3 O u0 {2,S} {3,[S,D]} 2 *4 C u0 {1,S} {4,[S,D]} 3 *2 C u0 {1,[S,D]} {5,[D,T,B]} 4 *5 C u0 {2,[S,D]} {6,S} @@ -74,449 +74,464 @@ entry( index = 3, - label = "Root_1R!H->C_2R!H->C_Ext-1C-R", + label = "Root_4R!H->C_1R!H->O_Ext-2R!H-R", group = """ -1 *3 C u0 {2,S} {3,[S,D]} {7,[S,D,T,B,Q]} -2 *4 C u0 {1,S} {4,[S,D]} +1 *3 O u0 {2,S} {3,[S,D]} +2 *4 C u0 {1,S} {4,[S,D]} {7,[S,D,T,B,Q]} 3 *2 C u0 {1,[S,D]} {5,[D,T,B]} 4 *5 C u0 {2,[S,D]} {6,S} 5 *1 O u0 {3,[D,T,B]} 6 *6 H u0 {4,S} -7 R!H ux {1,[S,D,T,B,Q]} +7 R!H ux {2,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 4, - label = "Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N", + label = "Root_4R!H->C_1R!H->O_Ext-2R!H-R_Ext-2R!H-R", group = """ -1 *3 C u0 {2,S} {3,[S,D]} {7,S} -2 *4 C u0 {1,S} {4,S} -3 *2 C u0 {1,[S,D]} {5,D} -4 *5 C u0 {2,S} {6,S} -5 *1 O u0 {3,D} -6 *6 H u0 {4,S} -7 N u0 {1,S} +1 *3 O u0 {2,S} {3,S} +2 *4 C u0 {1,S} {4,S} {7,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} +3 *2 C u0 {1,S} {5,[D,T,B]} +4 *5 C u0 {2,S} {6,S} +5 *1 O u0 {3,[D,T,B]} +6 *6 H u0 {4,S} +7 R!H ux {2,[S,D,T,B,Q]} +8 R!H ux {2,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 5, - label = "Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-4R!H-R", + label = "Root_4R!H->C_1R!H->O_Ext-2R!H-R_Ext-2R!H-R_Ext-4C-R", group = """ -1 *3 C u0 {2,S} {3,[S,D]} {7,S} -2 *4 C u0 {1,S} {4,S} -3 *2 C u0 {1,[S,D]} {5,D} -4 *5 C u0 {2,S} {6,S} {8,S} -5 *1 O u0 {3,D} -6 *6 H u0 {4,S} -7 N u0 {1,S} -8 R!H u0 {4,S} +1 *3 O u0 r0 {2,S} {3,S} +2 *4 C u0 r0 {1,S} {4,S} {7,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} +3 *2 C u0 {1,S} {5,[D,T,B]} +4 *5 C u0 r0 {2,S} {6,S} {9,[S,D,T,B,Q]} +5 *1 O u0 {3,[D,T,B]} +6 *6 H u0 r0 {4,S} +7 R!H ux {2,[S,D,T,B,Q]} +8 R!H ux {2,[S,D,T,B,Q]} +9 R!H ux {4,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 6, - label = "Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-4R!H-R_8R!H->C", + label = "Root_4R!H->C_1R!H->O_Ext-2R!H-R_Ext-2R!H-R_Ext-3R!H-R", group = """ -1 *3 C u0 {2,S} {3,[S,D]} {7,S} -2 *4 C u0 {1,S} {4,S} -3 *2 C u0 r0 {1,[S,D]} {5,D} -4 *5 C u0 {2,S} {6,S} {8,S} -5 *1 O u0 r0 {3,D} -6 *6 H u0 {4,S} -7 N u0 r0 {1,S} -8 C u0 r0 {4,S} +1 *3 O u0 {2,S} {3,S} +2 *4 C u0 {1,S} {4,S} {7,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} +3 *2 C u0 {1,S} {5,D} {9,S} +4 *5 C u0 {2,S} {6,S} +5 *1 O u0 {3,D} +6 *6 H u0 {4,S} +7 R!H ux {2,[S,D,T,B,Q]} +8 R!H ux {2,[S,D,T,B,Q]} +9 C u0 {3,S} """, kinetics = None, ) entry( index = 7, - label = "Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-4R!H-R_N-8R!H->C", + label = "Root_4R!H->C_1R!H->O_Ext-2R!H-R_Ext-2R!H-R_Ext-3R!H-R_Ext-9R!H-R", group = """ -1 *3 C u0 {2,S} {3,[S,D]} {7,S} -2 *4 C u0 {1,S} {4,S} -3 *2 C u0 r0 {1,[S,D]} {5,D} -4 *5 C u0 {2,S} {6,S} {8,S} -5 *1 O u0 r0 {3,D} -6 *6 H u0 {4,S} -7 N u0 r0 {1,S} -8 [Si,S,N,P,F,I,Br,Cl,O] u0 r0 {4,S} +1 *3 O u0 r0 {2,S} {3,S} +2 *4 C u0 r0 {1,S} {4,S} {7,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} +3 *2 C u0 r0 {1,S} {5,D} {9,S} +4 *5 C u0 r0 {2,S} {6,S} +5 *1 O u0 r0 {3,D} +6 *6 H u0 r0 {4,S} +7 R!H ux {2,[S,D,T,B,Q]} +8 R!H ux {2,[S,D,T,B,Q]} +9 C u0 r0 {3,S} {10,[S,D,T,B,Q]} +10 R!H ux {9,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 8, - label = "Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R", + label = "Root_4R!H->C_1R!H->O_Ext-2R!H-R_7R!H->O", group = """ -1 *3 C u0 {2,S} {3,S} {7,S} -2 *4 C u0 {1,S} {4,S} {8,S} -3 *2 C u0 {1,S} {5,D} -4 *5 C u0 {2,S} {6,S} -5 *1 O u0 {3,D} -6 *6 H u0 {4,S} -7 N u0 {1,S} -8 R!H u0 {2,S} +1 *3 O u0 {2,S} {3,[S,D]} +2 *4 C u0 {1,S} {4,[S,D]} {7,[S,D,T,B,Q]} +3 *2 C u0 {1,[S,D]} {5,[D,T,B]} +4 *5 C u0 {2,[S,D]} {6,S} +5 *1 O u0 {3,[D,T,B]} +6 *6 H u0 {4,S} +7 O ux {2,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 9, - label = "Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R_8R!H->C", + label = "Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O", group = """ -1 *3 C u0 r0 {2,S} {3,S} {7,S} -2 *4 C u0 r0 {1,S} {4,S} {8,S} -3 *2 C u0 r0 {1,S} {5,D} -4 *5 C u0 r0 {2,S} {6,S} -5 *1 O u0 r0 {3,D} -6 *6 H u0 r0 {4,S} -7 N u0 r0 {1,S} -8 C u0 r0 {2,S} +1 *3 O u0 {2,S} {3,[S,D]} +2 *4 C u0 {1,S} {4,[S,D]} {7,[S,D,T,B,Q]} +3 *2 C u0 {1,[S,D]} {5,[D,T,B]} +4 *5 C u0 {2,[S,D]} {6,S} +5 *1 O u0 {3,[D,T,B]} +6 *6 H u0 {4,S} +7 C ux {2,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 10, - label = "Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R_N-8R!H->C", + label = "Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R", group = """ -1 *3 C u0 r0 {2,S} {3,S} {7,S} -2 *4 C u0 r0 {1,S} {4,S} {8,S} -3 *2 C u0 r0 {1,S} {5,D} -4 *5 C u0 r0 {2,S} {6,S} -5 *1 O u0 r0 {3,D} -6 *6 H u0 r0 {4,S} -7 N u0 r0 {1,S} -8 [Si,S,N,P,F,I,Br,Cl,O] u0 r0 {2,S} +1 *3 O u0 {2,S} {3,[S,D]} +2 *4 C u0 {1,S} {4,[S,D]} {7,[S,D,T,B,Q]} +3 *2 C u0 {1,[S,D]} {5,[D,T,B]} +4 *5 C u0 {2,[S,D]} {6,S} +5 *1 O u0 {3,[D,T,B]} +6 *6 H u0 {4,S} +7 C ux {2,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} +8 C ux {7,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 11, - label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N", + label = "Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-4C-R", group = """ -1 *3 C u0 {2,S} {3,[S,D]} {7,[S,D,T,B,Q]} -2 *4 C u0 {1,S} {4,[S,D]} -3 *2 C u0 {1,[S,D]} {5,[D,T,B]} -4 *5 C u0 {2,[S,D]} {6,S} -5 *1 O u0 {3,[D,T,B]} -6 *6 H u0 {4,S} -7 [Si,S,P,C,F,I,Br,Cl,O] ux {1,[S,D,T,B,Q]} +1 *3 O u0 {2,S} {3,S} +2 *4 C u0 {1,S} {4,S} {7,S} +3 *2 C u0 {1,S} {5,D} +4 *5 C u0 {2,S} {6,S} {9,S} +5 *1 O u0 {3,D} +6 *6 H u0 {4,S} +7 C u0 {2,S} {8,[S,D,T,B,Q]} +8 C ux {7,[S,D,T,B,Q]} +9 C u0 {4,S} """, kinetics = None, ) entry( index = 12, - label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R", + label = "Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-4C-R_7C-inRing", group = """ -1 *3 C u0 {2,S} {3,S} {7,[S,D,T,B,Q]} -2 *4 C u0 {1,S} {4,[S,D]} -3 *2 C u0 {1,S} {5,[D,T,B]} -4 *5 C u0 {2,[S,D]} {6,S} {8,[S,D,T,B,Q]} -5 *1 O u0 {3,[D,T,B]} -6 *6 H u0 {4,S} -7 [Si,S,P,C,F,I,Br,Cl,O] ux {1,[S,D,T,B,Q]} -8 R!H ux {4,[S,D,T,B,Q]} +1 *3 O u0 r0 {2,S} {3,S} +2 *4 C u0 r0 {1,S} {4,S} {7,S} +3 *2 C u0 r0 {1,S} {5,D} +4 *5 C u0 r0 {2,S} {6,S} {9,S} +5 *1 O u0 r0 {3,D} +6 *6 H u0 r0 {4,S} +7 C u0 r1 {2,S} {8,[S,D,T,B,Q]} +8 C ux {7,[S,D,T,B,Q]} +9 C u0 {4,S} """, kinetics = None, ) entry( index = 13, - label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_7BrCClFIOPSSi->C", + label = "Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-4C-R_N-7C-inRing", group = """ -1 *3 C u0 {2,S} {3,S} {7,[S,D,T,B,Q]} -2 *4 C u0 {1,S} {4,[S,D]} -3 *2 C u0 {1,S} {5,[D,T,B]} -4 *5 C u0 {2,[S,D]} {6,S} {8,[S,D,T,B,Q]} -5 *1 O u0 {3,[D,T,B]} -6 *6 H u0 {4,S} -7 C ux {1,[S,D,T,B,Q]} -8 R!H ux {4,[S,D,T,B,Q]} +1 *3 O u0 r0 {2,S} {3,S} +2 *4 C u0 r0 {1,S} {4,S} {7,S} +3 *2 C u0 r0 {1,S} {5,D} +4 *5 C u0 r0 {2,S} {6,S} {9,S} +5 *1 O u0 r0 {3,D} +6 *6 H u0 r0 {4,S} +7 C u0 r0 {2,S} {8,[S,D,T,B,Q]} +8 C ux {7,[S,D,T,B,Q]} +9 C u0 {4,S} """, kinetics = None, ) entry( index = 14, - label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_7BrCClFIOPSSi->C_8R!H->N", + label = "Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-8R!H-R", group = """ -1 *3 C u0 r0 {2,S} {3,S} {7,[S,D,T,B,Q]} -2 *4 C u0 r0 {1,S} {4,[S,D]} -3 *2 C u0 {1,S} {5,[D,T,B]} -4 *5 C u0 r0 {2,[S,D]} {6,S} {8,[S,D,T,B,Q]} -5 *1 O u0 {3,[D,T,B]} -6 *6 H u0 r0 {4,S} -7 C ux {1,[S,D,T,B,Q]} -8 N ux {4,[S,D,T,B,Q]} +1 *3 O u0 {2,S} {3,[S,D]} +2 *4 C u0 {1,S} {4,[S,D]} {7,[S,D,T,B,Q]} +3 *2 C u0 {1,[S,D]} {5,[D,T,B]} +4 *5 C u0 {2,[S,D]} {6,S} +5 *1 O u0 {3,[D,T,B]} +6 *6 H u0 {4,S} +7 C ux {2,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} +8 C ux {7,[S,D,T,B,Q]} {9,[S,D,T,B,Q]} +9 R!H ux {8,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 15, - label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_7BrCClFIOPSSi->C_N-8R!H->N", + label = "Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-8R!H-R_Ext-8R!H-R", group = """ -1 *3 C u0 r0 {2,S} {3,S} {7,[S,D,T,B,Q]} -2 *4 C u0 r0 {1,S} {4,[S,D]} -3 *2 C u0 {1,S} {5,[D,T,B]} -4 *5 C u0 r0 {2,[S,D]} {6,S} {8,[S,D,T,B,Q]} -5 *1 O u0 {3,[D,T,B]} -6 *6 H u0 r0 {4,S} -7 C ux {1,[S,D,T,B,Q]} -8 C ux {4,[S,D,T,B,Q]} +1 *3 O u0 r0 {2,S} {3,S} +2 *4 C u0 r0 {1,S} {4,S} {7,S} +3 *2 C u0 r0 {1,S} {5,D} +4 *5 C u0 r0 {2,S} {6,S} +5 *1 O u0 r0 {3,D} +6 *6 H u0 r0 {4,S} +7 C u0 {2,S} {8,[S,D,T,B,Q]} +8 C u0 {7,[S,D,T,B,Q]} {9,[S,D,T,B,Q]} {10,[S,D,T,B,Q]} +9 R!H ux {8,[S,D,T,B,Q]} +10 R!H ux {8,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 16, - label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_N-7BrCClFIOPSSi->C", + label = "Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-8R!H-R_Sp-9R!H=8R!H", group = """ -1 *3 C u0 {2,S} {3,S} {7,[S,D,T,B,Q]} -2 *4 C u0 {1,S} {4,[S,D]} -3 *2 C u0 {1,S} {5,[D,T,B]} -4 *5 C u0 {2,[S,D]} {6,S} {8,[S,D,T,B,Q]} -5 *1 O u0 {3,[D,T,B]} -6 *6 H u0 {4,S} -7 O ux {1,[S,D,T,B,Q]} -8 R!H ux {4,[S,D,T,B,Q]} +1 *3 O u0 {2,S} {3,[S,D]} +2 *4 C u0 {1,S} {4,[S,D]} {7,[S,D,T,B,Q]} +3 *2 C u0 {1,[S,D]} {5,[D,T,B]} +4 *5 C u0 {2,[S,D]} {6,S} +5 *1 O u0 {3,[D,T,B]} +6 *6 H u0 {4,S} +7 C ux {2,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} +8 C ux {7,[S,D,T,B,Q]} {9,D} +9 C ux {8,D} """, kinetics = None, ) entry( index = 17, - label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_N-7BrCClFIOPSSi->C_8R!H->N", + label = "Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H", group = """ -1 *3 C u0 r0 {2,S} {3,S} {7,[S,D,T,B,Q]} -2 *4 C u0 r0 {1,S} {4,[S,D]} -3 *2 C u0 {1,S} {5,[D,T,B]} -4 *5 C u0 r0 {2,[S,D]} {6,S} {8,[S,D,T,B,Q]} -5 *1 O u0 {3,[D,T,B]} -6 *6 H u0 r0 {4,S} -7 O ux {1,[S,D,T,B,Q]} -8 N ux {4,[S,D,T,B,Q]} +1 *3 O u0 {2,S} {3,S} +2 *4 C u0 {1,S} {4,S} {7,S} +3 *2 C u0 {1,S} {5,D} +4 *5 C u0 {2,S} {6,S} +5 *1 O u0 {3,D} +6 *6 H u0 {4,S} +7 C u0 {2,S} {8,[S,D,T,B,Q]} +8 C u0 {7,[S,D,T,B,Q]} {9,[S,B]} +9 C u0 {8,[S,B]} """, kinetics = None, ) entry( index = 18, - label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_N-7BrCClFIOPSSi->C_N-8R!H->N", + label = "Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H_7C-inRing", group = """ -1 *3 C u0 r0 {2,S} {3,S} {7,[S,D,T,B,Q]} -2 *4 C u0 r0 {1,S} {4,[S,D]} -3 *2 C u0 {1,S} {5,[D,T,B]} -4 *5 C u0 r0 {2,[S,D]} {6,S} {8,[S,D,T,B,Q]} -5 *1 O u0 {3,[D,T,B]} +1 *3 O u0 r0 {2,S} {3,S} +2 *4 C u0 r0 {1,S} {4,S} {7,S} +3 *2 C u0 r0 {1,S} {5,D} +4 *5 C u0 r0 {2,S} {6,S} +5 *1 O u0 r0 {3,D} 6 *6 H u0 r0 {4,S} -7 O ux {1,[S,D,T,B,Q]} -8 C ux {4,[S,D,T,B,Q]} +7 C u0 r1 {2,S} {8,[S,D,T,B,Q]} +8 C u0 {7,[S,D,T,B,Q]} {9,[S,B]} +9 C u0 {8,[S,B]} """, kinetics = None, ) entry( index = 19, - label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R", + label = "Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H_N-7C-inRing", group = """ -1 *3 C u0 {2,S} {3,[S,D]} {7,[S,D,T,B,Q]} -2 *4 C u0 {1,S} {4,[S,D]} {8,[S,D,T,B,Q]} -3 *2 C u0 {1,[S,D]} {5,[D,T,B]} -4 *5 C u0 {2,[S,D]} {6,S} -5 *1 O u0 {3,[D,T,B]} -6 *6 H u0 {4,S} -7 [Si,S,P,C,F,I,Br,Cl,O] ux {1,[S,D,T,B,Q]} -8 R!H ux {2,[S,D,T,B,Q]} +1 *3 O u0 r0 {2,S} {3,S} +2 *4 C u0 r0 {1,S} {4,S} {7,S} +3 *2 C u0 r0 {1,S} {5,D} +4 *5 C u0 r0 {2,S} {6,S} +5 *1 O u0 r0 {3,D} +6 *6 H u0 r0 {4,S} +7 C u0 r0 {2,S} {8,[S,D,T,B,Q]} +8 C u0 {7,[S,D,T,B,Q]} {9,[S,B]} +9 C u0 {8,[S,B]} """, kinetics = None, ) entry( index = 20, - label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C", + label = "Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-4C-R", group = """ -1 *3 C u0 {2,S} {3,[S,D]} {7,[S,D,T,B,Q]} -2 *4 C u0 {1,S} {4,[S,D]} {8,[S,D,T,B,Q]} -3 *2 C u0 {1,[S,D]} {5,[D,T,B]} -4 *5 C u0 {2,[S,D]} {6,S} -5 *1 O u0 {3,[D,T,B]} -6 *6 H u0 {4,S} -7 [Si,S,P,C,F,I,Br,Cl,O] ux {1,[S,D,T,B,Q]} -8 C ux {2,[S,D,T,B,Q]} +1 *3 O u0 {2,S} {3,[S,D]} +2 *4 C u0 {1,S} {4,[S,D]} {7,[S,D,T,B,Q]} +3 *2 C u0 {1,[S,D]} {5,[D,T,B]} +4 *5 C u0 {2,[S,D]} {6,S} {8,[S,D,T,B,Q]} +5 *1 O u0 {3,[D,T,B]} +6 *6 H u0 {4,S} +7 C ux {2,[S,D,T,B,Q]} +8 C ux {4,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 21, - label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C_7BrCClFIOPSSi->C", + label = "Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-4C-R_Ext-8R!H-R", group = """ -1 *3 C u0 {2,S} {3,[S,D]} {7,[S,D,T,B,Q]} -2 *4 C u0 {1,S} {4,[S,D]} {8,[S,D,T,B,Q]} +1 *3 O u0 {2,S} {3,[S,D]} +2 *4 C u0 {1,S} {4,[S,D]} {7,[S,D,T,B,Q]} 3 *2 C u0 {1,[S,D]} {5,[D,T,B]} -4 *5 C u0 {2,[S,D]} {6,S} +4 *5 C u0 {2,[S,D]} {6,S} {8,[S,D,T,B,Q]} 5 *1 O u0 {3,[D,T,B]} 6 *6 H u0 {4,S} -7 C ux {1,[S,D,T,B,Q]} -8 C ux {2,[S,D,T,B,Q]} +7 C ux {2,[S,D,T,B,Q]} +8 C ux {4,[S,D,T,B,Q]} {9,[S,D,T,B,Q]} +9 C u0 {8,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 22, - label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C_N-7BrCClFIOPSSi->C", + label = "Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-4C-R_Ext-8R!H-R_Sp-9R!H-8R!H", group = """ -1 *3 C u0 {2,S} {3,[S,D]} {7,[S,D,T,B,Q]} -2 *4 C u0 {1,S} {4,[S,D]} {8,[S,D,T,B,Q]} +1 *3 O u0 {2,S} {3,[S,D]} +2 *4 C u0 {1,S} {4,[S,D]} {7,[S,D,T,B,Q]} 3 *2 C u0 {1,[S,D]} {5,[D,T,B]} -4 *5 C u0 {2,[S,D]} {6,S} +4 *5 C u0 {2,[S,D]} {6,S} {8,[S,D,T,B,Q]} 5 *1 O u0 {3,[D,T,B]} 6 *6 H u0 {4,S} -7 O ux {1,[S,D,T,B,Q]} -8 C ux {2,[S,D,T,B,Q]} +7 C ux r0 {2,[S,D,T,B,Q]} +8 C ux {4,[S,D,T,B,Q]} {9,S} +9 C u0 r0 {8,S} """, kinetics = None, ) entry( index = 23, - label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C", + label = "Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-4C-R_Ext-8R!H-R_N-Sp-9R!H-8R!H", group = """ -1 *3 C u0 {2,S} {3,[S,D]} {7,[S,D,T,B,Q]} -2 *4 C u0 {1,S} {4,[S,D]} {8,[S,D,T,B,Q]} -3 *2 C u0 {1,[S,D]} {5,[D,T,B]} -4 *5 C u0 {2,[S,D]} {6,S} -5 *1 O u0 {3,[D,T,B]} -6 *6 H u0 {4,S} -7 [Si,S,P,C,F,I,Br,Cl,O] ux {1,[S,D,T,B,Q]} -8 O ux {2,[S,D,T,B,Q]} +1 *3 O u0 {2,S} {3,[S,D]} +2 *4 C u0 {1,S} {4,[S,D]} {7,[S,D,T,B,Q]} +3 *2 C u0 {1,[S,D]} {5,[D,T,B]} +4 *5 C u0 {2,[S,D]} {6,S} {8,[S,D,T,B,Q]} +5 *1 O u0 {3,[D,T,B]} +6 *6 H u0 {4,S} +7 C ux r0 {2,[S,D,T,B,Q]} +8 C ux {4,[S,D,T,B,Q]} {9,[B,D,T,Q]} +9 C u0 r0 {8,[B,D,T,Q]} """, kinetics = None, ) entry( index = 24, - label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C_7BrCClFIOPSSi->C", + label = "Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-3R!H-R", group = """ -1 *3 C u0 {2,S} {3,[S,D]} {7,[S,D,T,B,Q]} -2 *4 C u0 {1,S} {4,[S,D]} {8,[S,D,T,B,Q]} -3 *2 C u0 {1,[S,D]} {5,[D,T,B]} -4 *5 C u0 {2,[S,D]} {6,S} -5 *1 O u0 {3,[D,T,B]} -6 *6 H u0 {4,S} -7 C ux {1,[S,D,T,B,Q]} -8 O ux {2,[S,D,T,B,Q]} +1 *3 O u0 {2,S} {3,[S,D]} +2 *4 C u0 {1,S} {4,[S,D]} {7,[S,D,T,B,Q]} +3 *2 C u0 {1,[S,D]} {5,[D,T,B]} {8,[S,D,T,B,Q]} +4 *5 C u0 {2,[S,D]} {6,S} +5 *1 O u0 {3,[D,T,B]} +6 *6 H u0 {4,S} +7 C ux r0 {2,[S,D,T,B,Q]} +8 R!H ux {3,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 25, - label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C_N-7BrCClFIOPSSi->C", + label = "Root_4R!H->C_1R!H->O_3R!H-inRing", group = """ -1 *3 C u0 {2,S} {3,[S,D]} {7,[S,D,T,B,Q]} -2 *4 C u0 {1,S} {4,[S,D]} {8,[S,D,T,B,Q]} -3 *2 C u0 {1,[S,D]} {5,[D,T,B]} -4 *5 C u0 {2,[S,D]} {6,S} -5 *1 O u0 {3,[D,T,B]} +1 *3 O u0 {2,S} {3,S} +2 *4 C u0 {1,S} {4,S} +3 *2 C u0 r1 {1,S} {5,B} +4 *5 C u0 {2,S} {6,S} +5 *1 C u0 {3,B} 6 *6 H u0 {4,S} -7 O ux {1,[S,D,T,B,Q]} -8 O ux {2,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 26, - label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_7BrCClFIOPSSi->C", + label = "Root_4R!H->C_1R!H->O_3R!H-inRing_Ext-4C-R", group = """ -1 *3 C u0 {2,S} {3,[S,D]} {7,[S,D,T,B,Q]} -2 *4 C u0 {1,S} {4,[S,D]} -3 *2 C u0 {1,[S,D]} {5,[D,T,B]} -4 *5 C u0 {2,[S,D]} {6,S} -5 *1 O u0 {3,[D,T,B]} -6 *6 H u0 {4,S} -7 C ux {1,[S,D,T,B,Q]} +1 *3 O u0 r0 {2,S} {3,S} +2 *4 C u0 r0 {1,S} {4,S} +3 *2 C u0 r1 {1,S} {5,B} +4 *5 C u0 r0 {2,S} {6,S} {7,[S,D,T,B,Q]} +5 *1 C u0 r1 {3,B} +6 *6 H u0 r0 {4,S} +7 R!H ux {4,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 27, - label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_N-7BrCClFIOPSSi->C", + label = "Root_4R!H->C_1R!H->O_N-3R!H-inRing", group = """ -1 *3 C u0 {2,S} {3,[S,D]} {7,[S,D,T,B,Q]} -2 *4 C u0 {1,S} {4,[S,D]} -3 *2 C u0 {1,[S,D]} {5,[D,T,B]} -4 *5 C u0 {2,[S,D]} {6,S} -5 *1 O u0 {3,[D,T,B]} -6 *6 H u0 {4,S} -7 O ux {1,[S,D,T,B,Q]} +1 *3 O u0 {2,S} {3,[S,D]} +2 *4 C u0 {1,S} {4,[S,D]} +3 *2 C u0 r0 {1,[S,D]} {5,[D,T,B]} +4 *5 C u0 {2,[S,D]} {6,S} +5 *1 R!H u0 {3,[D,T,B]} +6 *6 H u0 {4,S} """, kinetics = None, ) entry( index = 28, - label = "Root_1R!H->C_2R!H->C_5R!H->C", + label = "Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R", group = """ -1 *3 C u0 {2,S} {3,[S,D]} -2 *4 C u0 {1,S} {4,[S,D]} -3 *2 C u0 {1,[S,D]} {5,[D,T,B]} -4 *5 C u0 {2,[S,D]} {6,S} -5 *1 C u0 {3,[D,T,B]} -6 *6 H u0 {4,S} +1 *3 O u0 {2,S} {3,[S,D]} +2 *4 C u0 {1,S} {4,[S,D]} +3 *2 C u0 r0 {1,[S,D]} {5,[D,T,B]} +4 *5 C u0 {2,[S,D]} {6,S} {7,[S,D,T,B,Q]} +5 *1 O u0 {3,[D,T,B]} +6 *6 H u0 {4,S} +7 R!H ux {4,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 29, - label = "Root_1R!H->C_2R!H->C_5R!H->C_Ext-4R!H-R", + label = "Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C", group = """ -1 *3 C u0 {2,S} {3,S} -2 *4 C u0 {1,S} {4,S} -3 *2 C u0 {1,S} {5,D} -4 *5 C u0 {2,S} {6,S} {7,[S,D,T,B,Q]} -5 *1 C u0 {3,D} +1 *3 O u0 {2,S} {3,[S,D]} +2 *4 C u0 {1,S} {4,[S,D]} +3 *2 C u0 r0 {1,[S,D]} {5,[D,T,B]} +4 *5 C u0 {2,[S,D]} {6,S} {7,[S,D,T,B,Q]} +5 *1 O u0 {3,[D,T,B]} 6 *6 H u0 {4,S} 7 C ux {4,[S,D,T,B,Q]} """, @@ -525,246 +540,251 @@ entry( index = 30, - label = "Root_1R!H->C_2R!H->C_5R!H->C_Ext-4R!H-R_Ext-7R!H-R", + label = "Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_7C-inRing", group = """ -1 *3 C u0 {2,S} {3,S} -2 *4 C u0 {1,S} {4,S} -3 *2 C u0 {1,S} {5,D} -4 *5 C u0 {2,S} {6,S} {7,[S,D,T,B,Q]} -5 *1 C u0 {3,D} -6 *6 H u0 {4,S} -7 C ux {4,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} -8 R!H u0 {7,[S,D,T,B,Q]} +1 *3 O u0 r0 {2,S} {3,S} +2 *4 C u0 r0 {1,S} {4,S} +3 *2 C u0 r0 {1,S} {5,D} +4 *5 C u0 r0 {2,S} {6,S} {7,[S,D,T,B,Q]} +5 *1 O u0 r0 {3,D} +6 *6 H u0 r0 {4,S} +7 C ux r1 {4,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 31, - label = "Root_1R!H->C_2R!H->C_5R!H->C_Ext-4R!H-R_Ext-7R!H-R_Ext-8R!H-R", + label = "Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_N-7C-inRing", group = """ -1 *3 C u0 {2,S} {3,S} -2 *4 C u0 {1,S} {4,S} -3 *2 C u0 {1,S} {5,D} -4 *5 C u0 {2,S} {6,S} {7,[S,D,T,B,Q]} -5 *1 C u0 {3,D} -6 *6 H u0 {4,S} -7 C ux {4,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} -8 R!H u0 {7,[S,D,T,B,Q]} {9,S} -9 R!H ux {8,S} +1 *3 O u0 {2,S} {3,[S,D]} +2 *4 C u0 {1,S} {4,[S,D]} +3 *2 C u0 r0 {1,[S,D]} {5,[D,T,B]} +4 *5 C u0 {2,[S,D]} {6,S} {7,[S,D,T,B,Q]} +5 *1 O u0 {3,[D,T,B]} +6 *6 H u0 {4,S} +7 C ux r0 {4,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 32, - label = "Root_1R!H->C_2R!H->C_5R!H->C_Ext-4R!H-R_Ext-7R!H-R_Ext-8R!H-R_Ext-7R!H-R", + label = "Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_N-7C-inRing_Ext-7C-R", group = """ -1 *3 C u0 {2,S} {3,S} -2 *4 C u0 {1,S} {4,S} -3 *2 C u0 {1,S} {5,D} -4 *5 C u0 {2,S} {6,S} {7,[S,D,T,B,Q]} -5 *1 C u0 {3,D} -6 *6 H u0 {4,S} -7 C ux {4,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} {10,D} -8 O u0 {7,[S,D,T,B,Q]} {9,S} -9 C ux {8,S} -10 O u0 {7,D} +1 *3 O u0 {2,S} {3,[S,D]} +2 *4 C u0 {1,S} {4,[S,D]} +3 *2 C u0 r0 {1,[S,D]} {5,[D,T,B]} +4 *5 C u0 {2,[S,D]} {6,S} {7,[S,D,T,B,Q]} +5 *1 O u0 {3,[D,T,B]} +6 *6 H u0 {4,S} +7 C ux r0 {4,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} +8 R!H ux {7,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 33, - label = "Root_1R!H->C_2R!H->C_5R!H->C_Ext-4R!H-R_Ext-7R!H-R_Ext-8R!H-R_Ext-7R!H-R_Ext-5C-R", + label = "Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-4C-R", group = """ -1 *3 C u0 r0 {2,S} {3,S} -2 *4 C u0 r0 {1,S} {4,S} -3 *2 C u0 r0 {1,S} {5,D} -4 *5 C u0 r0 {2,S} {6,S} {7,[S,D,T,B,Q]} -5 *1 C u0 r0 {3,D} {11,[S,D,T,B,Q]} -6 *6 H u0 r0 {4,S} -7 C ux {4,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} {10,D} -8 O u0 r0 {7,[S,D,T,B,Q]} {9,S} -9 C ux {8,S} -10 O u0 r0 {7,D} -11 R!H ux {5,[S,D,T,B,Q]} +1 *3 O u0 r0 {2,S} {3,S} +2 *4 C u0 r0 {1,S} {4,S} +3 *2 C u0 r0 {1,S} {5,D} +4 *5 C u0 r0 {2,S} {6,S} {7,[S,D,T,B,Q]} {9,[S,D,T,B,Q]} +5 *1 O u0 r0 {3,D} +6 *6 H u0 r0 {4,S} +7 C ux r0 {4,[S,D,T,B,Q]} {8,S} +8 C u0 r0 {7,S} +9 R!H ux {4,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 34, - label = "Root_1R!H->C_2R!H->C_5R!H->C_Ext-5C-R", + label = "Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-7C-R", group = """ -1 *3 C u0 {2,S} {3,[S,D]} +1 *3 O u0 {2,S} {3,[S,D]} 2 *4 C u0 {1,S} {4,[S,D]} -3 *2 C u0 {1,[S,D]} {5,[D,T,B]} -4 *5 C u0 {2,[S,D]} {6,S} -5 *1 C u0 {3,[D,T,B]} {7,[S,D,T,B,Q]} +3 *2 C u0 r0 {1,[S,D]} {5,[D,T,B]} +4 *5 C u0 {2,[S,D]} {6,S} {7,[S,D,T,B,Q]} +5 *1 O u0 {3,[D,T,B]} 6 *6 H u0 {4,S} -7 R!H ux {5,[S,D,T,B,Q]} +7 C ux r0 {4,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} {9,[S,D,T,B,Q]} +8 R!H ux {7,[S,D,T,B,Q]} +9 R!H ux {7,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 35, - label = "Root_1R!H->C_2R!H->C_N-5R!H->C", + label = "Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-8R!H-R", group = """ -1 *3 C u0 {2,S} {3,[S,D]} -2 *4 C u0 {1,S} {4,[S,D]} -3 *2 C u0 {1,[S,D]} {5,[D,T,B]} -4 *5 C u0 {2,[S,D]} {6,S} -5 *1 O u0 {3,[D,T,B]} -6 *6 H u0 {4,S} +1 *3 O u0 {2,S} {3,[S,D]} +2 *4 C u0 {1,S} {4,[S,D]} +3 *2 C u0 r0 {1,[S,D]} {5,[D,T,B]} +4 *5 C u0 {2,[S,D]} {6,S} {7,[S,D,T,B,Q]} +5 *1 O u0 {3,[D,T,B]} +6 *6 H u0 {4,S} +7 C ux r0 {4,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} +8 C ux {7,[S,D,T,B,Q]} {9,[S,D,T,B,Q]} +9 R!H ux {8,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 36, - label = "Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-2C-R", + label = "Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_N-7C-inRing_Ext-4C-R", group = """ -1 *3 C u0 {2,S} {3,[S,D]} -2 *4 C u0 {1,S} {4,[S,D]} {7,S} -3 *2 C u0 {1,[S,D]} {5,[D,T,B]} -4 *5 C u0 {2,[S,D]} {6,S} +1 *3 O u0 {2,S} {3,[S,D]} +2 *4 C u0 {1,S} {4,[S,D]} +3 *2 C u0 r0 {1,[S,D]} {5,[D,T,B]} +4 *5 C u0 {2,[S,D]} {6,S} {7,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} 5 *1 O u0 {3,[D,T,B]} 6 *6 H u0 {4,S} -7 R!H u0 {2,S} +7 C ux r0 {4,[S,D,T,B,Q]} +8 R!H ux {4,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 37, - label = "Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-2C-R_7R!H->C", + label = "Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_N-7R!H->C", group = """ -1 *3 C u0 {2,S} {3,[S,D]} -2 *4 C u0 {1,S} {4,[S,D]} {7,S} -3 *2 C u0 {1,[S,D]} {5,[D,T,B]} -4 *5 C u0 {2,[S,D]} {6,S} +1 *3 O u0 {2,S} {3,[S,D]} +2 *4 C u0 {1,S} {4,[S,D]} +3 *2 C u0 r0 {1,[S,D]} {5,[D,T,B]} +4 *5 C u0 {2,[S,D]} {6,S} {7,S} 5 *1 O u0 {3,[D,T,B]} 6 *6 H u0 {4,S} -7 C u0 r0 {2,S} +7 O u0 {4,S} """, kinetics = None, ) entry( index = 38, - label = "Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-2C-R_N-7R!H->C", + label = "Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_N-7R!H->C_Ext-7BrClFILiNOPSSi-R_Ext-8R!H-R", group = """ -1 *3 C u0 {2,S} {3,[S,D]} -2 *4 C u0 {1,S} {4,[S,D]} {7,S} -3 *2 C u0 {1,[S,D]} {5,[D,T,B]} -4 *5 C u0 {2,[S,D]} {6,S} -5 *1 O u0 {3,[D,T,B]} -6 *6 H u0 {4,S} -7 [Si,S,N,P,F,I,Br,Cl,O] u0 r0 {2,S} +1 *3 O u0 {2,S} {3,[S,D]} +2 *4 C u0 {1,S} {4,[S,D]} +3 *2 C u0 r0 {1,[S,D]} {5,[D,T,B]} +4 *5 C u0 {2,[S,D]} {6,S} {7,S} +5 *1 O u0 {3,[D,T,B]} +6 *6 H u0 {4,S} +7 O u0 {4,S} {8,S} +8 C u0 r0 {7,S} {9,[S,D,T,B,Q]} +9 R!H ux {8,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 39, - label = "Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-4R!H-R", + label = "Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-3R!H-R", group = """ -1 *3 C u0 {2,S} {3,S} +1 *3 O u0 {2,S} {3,S} 2 *4 C u0 {1,S} {4,S} -3 *2 C u0 {1,S} {5,D} -4 *5 C u0 {2,S} {6,S} {7,S} +3 *2 C u0 r0 {1,S} {5,D} {7,S} +4 *5 C u0 {2,S} {6,S} 5 *1 O u0 {3,D} 6 *6 H u0 {4,S} -7 R!H u0 {4,S} +7 R!H u0 {3,S} """, kinetics = None, ) entry( index = 40, - label = "Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-4R!H-R_7R!H->C", + label = "Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-3R!H-R_7R!H->C", group = """ -1 *3 C u0 r0 {2,S} {3,S} -2 *4 C u0 r0 {1,S} {4,S} -3 *2 C u0 r0 {1,S} {5,D} -4 *5 C u0 r0 {2,S} {6,S} {7,S} -5 *1 O u0 r0 {3,D} -6 *6 H u0 r0 {4,S} -7 C u0 r0 {4,S} +1 *3 O u0 {2,S} {3,S} +2 *4 C u0 {1,S} {4,S} +3 *2 C u0 r0 {1,S} {5,D} {7,S} +4 *5 C u0 {2,S} {6,S} +5 *1 O u0 {3,D} +6 *6 H u0 {4,S} +7 C u0 {3,S} """, kinetics = None, ) entry( index = 41, - label = "Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-4R!H-R_N-7R!H->C", + label = "Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-3R!H-R_7R!H->C_Ext-7C-R", group = """ -1 *3 C u0 r0 {2,S} {3,S} -2 *4 C u0 r0 {1,S} {4,S} -3 *2 C u0 r0 {1,S} {5,D} -4 *5 C u0 r0 {2,S} {6,S} {7,S} -5 *1 O u0 r0 {3,D} -6 *6 H u0 r0 {4,S} -7 [Si,S,N,P,F,I,Br,Cl,O] u0 r0 {4,S} +1 *3 O u0 {2,S} {3,S} +2 *4 C u0 {1,S} {4,S} +3 *2 C u0 r0 {1,S} {5,D} {7,S} +4 *5 C u0 {2,S} {6,S} +5 *1 O u0 {3,D} +6 *6 H u0 {4,S} +7 C u0 {3,S} {8,S} +8 C u0 {7,S} """, kinetics = None, ) entry( index = 42, - label = "Root_1R!H->C_N-2R!H->C", + label = "Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-3R!H-R_7R!H->C_Ext-7C-R_Ext-8R!H-R", group = """ -1 *3 C u0 {2,S} {3,[S,D]} -2 *4 [S,N,O] u0 {1,S} {4,[S,D]} -3 *2 C u0 {1,[S,D]} {5,[D,T,B]} -4 *5 C u0 {2,[S,D]} {6,S} -5 *1 C u0 {3,[D,T,B]} -6 *6 H u0 {4,S} +1 *3 O u0 r0 {2,S} {3,S} +2 *4 C u0 r0 {1,S} {4,S} +3 *2 C u0 r0 {1,S} {5,D} {7,S} +4 *5 C u0 r0 {2,S} {6,S} +5 *1 O u0 r0 {3,D} +6 *6 H u0 r0 {4,S} +7 C u0 r0 {3,S} {8,S} +8 C u0 r0 {7,S} {9,[S,D,T,B,Q]} +9 R!H ux {8,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 43, - label = "Root_1R!H->C_N-2R!H->C_Ext-1C-R", + label = "Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-3R!H-R_N-7R!H->C", group = """ -1 *3 C u0 r0 {2,S} {3,S} {7,[S,D,T,B,Q]} -2 *4 [S,N,O] u0 r0 {1,S} {4,[S,D]} -3 *2 C u0 {1,S} {5,[D,T,B]} -4 *5 C u0 r0 {2,[S,D]} {6,S} -5 *1 C u0 {3,[D,T,B]} -6 *6 H u0 r0 {4,S} -7 R!H ux {1,[S,D,T,B,Q]} +1 *3 O u0 r0 {2,S} {3,S} +2 *4 C u0 r0 {1,S} {4,S} +3 *2 C u0 r0 {1,S} {5,D} {7,S} +4 *5 C u0 r0 {2,S} {6,S} +5 *1 O u0 r0 {3,D} +6 *6 H u0 r0 {4,S} +7 [I,P,Br,Cl,N,Si,S,F,Li,O] u0 r0 {3,S} """, kinetics = None, ) entry( index = 44, - label = "Root_1R!H->C_N-2R!H->C_2NOS->S", + label = "Root_4R!H->C_1R!H->O_N-3R!H-inRing_5R!H->O", group = """ -1 *3 C u0 {2,S} {3,[S,D]} -2 *4 S u0 {1,S} {4,[S,D]} -3 *2 C u0 {1,[S,D]} {5,[D,T,B]} +1 *3 O u0 {2,S} {3,[S,D]} +2 *4 C u0 {1,S} {4,[S,D]} +3 *2 C u0 r0 {1,[S,D]} {5,[D,T,B]} 4 *5 C u0 {2,[S,D]} {6,S} -5 *1 C u0 {3,[D,T,B]} +5 *1 O u0 {3,[D,T,B]} 6 *6 H u0 {4,S} """, kinetics = None, @@ -772,855 +792,803 @@ entry( index = 45, - label = "Root_1R!H->C_N-2R!H->C_N-2NOS->S", + label = "Root_4R!H->C_1R!H->O_N-3R!H-inRing_N-5R!H->O", group = """ -1 *3 C u0 {2,S} {3,S} -2 *4 [N,O] u0 {1,S} {4,S} -3 *2 C u0 {1,S} {5,D} -4 *5 C u0 {2,S} {6,S} -5 *1 C u0 {3,D} -6 *6 H u0 {4,S} -""", - kinetics = None, -) +1 *3 O u0 {2,S} {3,[S,D]} +2 *4 C u0 {1,S} {4,[S,D]} +3 *2 C u0 r0 {1,[S,D]} {5,[D,T,B]} +4 *5 C u0 {2,[S,D]} {6,S} +5 *1 C u0 {3,[D,T,B]} +6 *6 H u0 {4,S} +""", + kinetics = None, +) entry( index = 46, - label = "Root_1R!H->C_N-2R!H->C_N-2NOS->S_2NO->N", + label = "Root_4R!H->C_N-1R!H->O", group = """ -1 *3 C u0 r0 {2,S} {3,S} -2 *4 N u0 r0 {1,S} {4,S} -3 *2 C u0 r0 {1,S} {5,D} -4 *5 C u0 r0 {2,S} {6,S} -5 *1 C u0 r0 {3,D} -6 *6 H u0 r0 {4,S} +1 *3 C u0 {2,S} {3,[S,D]} +2 *4 R!H u0 {1,S} {4,[S,D]} +3 *2 C u0 {1,[S,D]} {5,[D,T,B]} +4 *5 C u0 {2,[S,D]} {6,S} +5 *1 R!H u0 {3,[D,T,B]} +6 *6 H u0 {4,S} """, kinetics = None, ) entry( index = 47, - label = "Root_1R!H->C_N-2R!H->C_N-2NOS->S_N-2NO->N", + label = "Root_4R!H->C_N-1R!H->O_2R!H->C", group = """ -1 *3 C u0 r0 {2,S} {3,S} -2 *4 O u0 r0 {1,S} {4,S} -3 *2 C u0 r0 {1,S} {5,D} -4 *5 C u0 r0 {2,S} {6,S} -5 *1 C u0 r0 {3,D} -6 *6 H u0 r0 {4,S} +1 *3 C u0 {2,S} {3,[S,D]} +2 *4 C u0 {1,S} {4,[S,D]} +3 *2 C u0 {1,[S,D]} {5,[D,T,B]} +4 *5 C u0 {2,[S,D]} {6,S} +5 *1 R!H u0 {3,[D,T,B]} +6 *6 H u0 {4,S} """, kinetics = None, ) entry( index = 48, - label = "Root_N-1R!H->C", + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R", group = """ -1 *3 [Si,S,N,P,F,I,Br,Cl,O] u0 {2,S} {3,[S,D]} -2 *4 C u0 {1,S} {4,[S,D]} -3 *2 C u0 {1,[S,D]} {5,[D,T,B]} -4 *5 R!H u0 {2,[S,D]} {6,S} -5 *1 R!H u0 {3,[D,T,B]} -6 *6 H u0 {4,S} +1 *3 C u0 {2,S} {3,[S,D]} {7,[S,D,T,B,Q]} +2 *4 C u0 {1,S} {4,[S,D]} +3 *2 C u0 {1,[S,D]} {5,[D,T,B]} +4 *5 C u0 {2,[S,D]} {6,S} +5 *1 O u0 {3,[D,T,B]} +6 *6 H u0 {4,S} +7 R!H ux {1,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 49, - label = "Root_N-1R!H->C_Ext-2R!H-R", + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N", group = """ -1 *3 [Si,S,N,P,F,I,Br,Cl,O] u0 {2,S} {3,[S,D]} -2 *4 C u0 {1,S} {4,[S,D]} {7,[S,D,T,B,Q]} -3 *2 C u0 {1,[S,D]} {5,[D,T,B]} -4 *5 R!H u0 {2,[S,D]} {6,S} -5 *1 O u0 {3,[D,T,B]} -6 *6 H u0 {4,S} -7 R!H ux {2,[S,D,T,B,Q]} +1 *3 C u0 {2,S} {3,S} {7,S} +2 *4 C u0 {1,S} {4,S} +3 *2 C u0 {1,S} {5,D} +4 *5 C u0 {2,S} {6,S} +5 *1 O u0 {3,D} +6 *6 H u0 {4,S} +7 N u0 {1,S} """, kinetics = None, ) entry( index = 50, - label = "Root_N-1R!H->C_Ext-2R!H-R_1BrClFINOPSSi->N", + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N_Ext-4C-R", group = """ -1 *3 N u0 r0 {2,S} {3,S} -2 *4 C u0 r0 {1,S} {4,S} {7,[S,D,T,B,Q]} -3 *2 C u0 r0 {1,S} {5,D} -4 *5 R!H u0 r0 {2,S} {6,S} -5 *1 O u0 r0 {3,D} -6 *6 H u0 r0 {4,S} -7 R!H u0 {2,[S,D,T,B,Q]} +1 *3 C u0 {2,S} {3,S} {7,S} +2 *4 C u0 {1,S} {4,S} +3 *2 C u0 {1,S} {5,D} +4 *5 C u0 {2,S} {6,S} {8,S} +5 *1 O u0 {3,D} +6 *6 H u0 {4,S} +7 N u0 {1,S} +8 R!H u0 {4,S} """, kinetics = None, ) entry( index = 51, - label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N", + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N_Ext-4C-R_8R!H->C", group = """ -1 *3 O u0 {2,S} {3,[S,D]} -2 *4 C u0 {1,S} {4,[S,D]} {7,[S,D,T,B,Q]} -3 *2 C u0 {1,[S,D]} {5,[D,T,B]} -4 *5 C u0 {2,[S,D]} {6,S} -5 *1 O u0 {3,[D,T,B]} -6 *6 H u0 {4,S} -7 R!H ux {2,[S,D,T,B,Q]} +1 *3 C u0 r0 {2,S} {3,S} {7,S} +2 *4 C u0 r0 {1,S} {4,S} +3 *2 C u0 r0 {1,S} {5,D} +4 *5 C u0 r0 {2,S} {6,S} {8,S} +5 *1 O u0 r0 {3,D} +6 *6 H u0 r0 {4,S} +7 N u0 r0 {1,S} +8 C u0 r0 {4,S} """, kinetics = None, ) entry( index = 52, - label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_Ext-2R!H-R", + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N_Ext-4C-R_N-8R!H->C", group = """ -1 *3 O u0 {2,S} {3,S} -2 *4 C u0 {1,S} {4,S} {7,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} -3 *2 C u0 {1,S} {5,D} -4 *5 C u0 {2,S} {6,S} -5 *1 O u0 {3,D} -6 *6 H u0 {4,S} -7 R!H ux {2,[S,D,T,B,Q]} -8 R!H ux {2,[S,D,T,B,Q]} +1 *3 C u0 r0 {2,S} {3,S} {7,S} +2 *4 C u0 r0 {1,S} {4,S} +3 *2 C u0 r0 {1,S} {5,D} +4 *5 C u0 r0 {2,S} {6,S} {8,S} +5 *1 O u0 r0 {3,D} +6 *6 H u0 r0 {4,S} +7 N u0 r0 {1,S} +8 [I,P,Br,Cl,N,Si,S,F,Li,O] u0 r0 {4,S} """, kinetics = None, ) entry( index = 53, - label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_Ext-2R!H-R_Ext-4R!H-R", + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R", group = """ -1 *3 O u0 r0 {2,S} {3,S} -2 *4 C u0 r0 {1,S} {4,S} {7,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} -3 *2 C u0 r0 {1,S} {5,D} -4 *5 C u0 r0 {2,S} {6,S} {9,[S,D,T,B,Q]} -5 *1 O u0 r0 {3,D} -6 *6 H u0 r0 {4,S} -7 R!H ux {2,[S,D,T,B,Q]} -8 R!H ux {2,[S,D,T,B,Q]} -9 R!H ux {4,[S,D,T,B,Q]} +1 *3 C u0 {2,S} {3,S} {7,S} +2 *4 C u0 {1,S} {4,S} {8,S} +3 *2 C u0 {1,S} {5,D} +4 *5 C u0 {2,S} {6,S} +5 *1 O u0 {3,D} +6 *6 H u0 {4,S} +7 N u0 {1,S} +8 R!H u0 {2,S} """, kinetics = None, ) entry( index = 54, - label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_Ext-2R!H-R_Ext-3R!H-R", + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R_8R!H->C", group = """ -1 *3 O u0 {2,S} {3,S} -2 *4 C u0 {1,S} {4,S} {7,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} -3 *2 C u0 {1,S} {5,D} {9,S} -4 *5 C u0 {2,S} {6,S} -5 *1 O u0 {3,D} -6 *6 H u0 {4,S} -7 R!H ux {2,[S,D,T,B,Q]} -8 R!H ux {2,[S,D,T,B,Q]} -9 C u0 {3,S} +1 *3 C u0 r0 {2,S} {3,S} {7,S} +2 *4 C u0 r0 {1,S} {4,S} {8,S} +3 *2 C u0 r0 {1,S} {5,D} +4 *5 C u0 r0 {2,S} {6,S} +5 *1 O u0 r0 {3,D} +6 *6 H u0 r0 {4,S} +7 N u0 r0 {1,S} +8 C u0 r0 {2,S} """, kinetics = None, ) entry( index = 55, - label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_Ext-2R!H-R_Ext-3R!H-R_Ext-9R!H-R", + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R_N-8R!H->C", group = """ -1 *3 O u0 r0 {2,S} {3,S} -2 *4 C u0 r0 {1,S} {4,S} {7,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} -3 *2 C u0 r0 {1,S} {5,D} {9,S} -4 *5 C u0 r0 {2,S} {6,S} -5 *1 O u0 r0 {3,D} -6 *6 H u0 r0 {4,S} -7 R!H ux {2,[S,D,T,B,Q]} -8 R!H ux {2,[S,D,T,B,Q]} -9 C u0 r0 {3,S} {10,[S,D,T,B,Q]} -10 R!H ux {9,[S,D,T,B,Q]} +1 *3 C u0 r0 {2,S} {3,S} {7,S} +2 *4 C u0 r0 {1,S} {4,S} {8,S} +3 *2 C u0 r0 {1,S} {5,D} +4 *5 C u0 r0 {2,S} {6,S} +5 *1 O u0 r0 {3,D} +6 *6 H u0 r0 {4,S} +7 N u0 r0 {1,S} +8 [I,P,Br,Cl,N,Si,S,F,Li,O] u0 r0 {2,S} """, kinetics = None, ) entry( index = 56, - label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C", + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N", group = """ -1 *3 O u0 {2,S} {3,[S,D]} -2 *4 C u0 {1,S} {4,[S,D]} {7,[S,D,T,B,Q]} -3 *2 C u0 {1,[S,D]} {5,[D,T,B]} -4 *5 C u0 {2,[S,D]} {6,S} -5 *1 O u0 {3,[D,T,B]} -6 *6 H u0 {4,S} -7 C ux {2,[S,D,T,B,Q]} +1 *3 C u0 {2,S} {3,[S,D]} {7,[S,D,T,B,Q]} +2 *4 C u0 {1,S} {4,[S,D]} +3 *2 C u0 {1,[S,D]} {5,[D,T,B]} +4 *5 C u0 {2,[S,D]} {6,S} +5 *1 O u0 {3,[D,T,B]} +6 *6 H u0 {4,S} +7 [I,P,Br,Cl,C,Si,S,F,Li,O] ux {1,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 57, - label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R", + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R", group = """ -1 *3 O u0 {2,S} {3,[S,D]} -2 *4 C u0 {1,S} {4,[S,D]} {7,[S,D,T,B,Q]} -3 *2 C u0 {1,[S,D]} {5,[D,T,B]} -4 *5 C u0 {2,[S,D]} {6,S} -5 *1 O u0 {3,[D,T,B]} -6 *6 H u0 {4,S} -7 C ux {2,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} -8 C ux {7,[S,D,T,B,Q]} +1 *3 C u0 {2,S} {3,[S,D]} {7,[S,D,T,B,Q]} +2 *4 C u0 {1,S} {4,[S,D]} +3 *2 C u0 {1,[S,D]} {5,[D,T,B]} +4 *5 C u0 {2,[S,D]} {6,S} {8,[S,D,T,B,Q]} +5 *1 O u0 {3,[D,T,B]} +6 *6 H u0 {4,S} +7 [I,P,Br,Cl,C,Si,S,F,Li,O] ux {1,[S,D,T,B,Q]} +8 R!H ux {4,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 58, - label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-4R!H-R", + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R_7BrCClFILiOPSSi->O", group = """ -1 *3 O u0 {2,S} {3,S} -2 *4 C u0 {1,S} {4,S} {7,S} -3 *2 C u0 {1,S} {5,D} -4 *5 C u0 {2,S} {6,S} {9,S} -5 *1 O u0 {3,D} -6 *6 H u0 {4,S} -7 C u0 {2,S} {8,[S,D,T,B,Q]} -8 C ux {7,[S,D,T,B,Q]} -9 C u0 {4,S} +1 *3 C u0 {2,S} {3,[S,D]} {7,[S,D,T,B,Q]} +2 *4 C u0 {1,S} {4,[S,D]} +3 *2 C u0 {1,[S,D]} {5,[D,T,B]} +4 *5 C u0 {2,[S,D]} {6,S} {8,[S,D,T,B,Q]} +5 *1 O u0 {3,[D,T,B]} +6 *6 H u0 {4,S} +7 O ux {1,[S,D,T,B,Q]} +8 R!H ux {4,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 59, - label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-4R!H-R_7C-inRing", + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R_7BrCClFILiOPSSi->O_8R!H->N", group = """ -1 *3 O u0 r0 {2,S} {3,S} -2 *4 C u0 r0 {1,S} {4,S} {7,S} -3 *2 C u0 r0 {1,S} {5,D} -4 *5 C u0 r0 {2,S} {6,S} {9,S} -5 *1 O u0 r0 {3,D} -6 *6 H u0 r0 {4,S} -7 C u0 r1 {2,S} {8,[S,D,T,B,Q]} -8 C ux {7,[S,D,T,B,Q]} -9 C u0 {4,S} +1 *3 C u0 {2,S} {3,[S,D]} {7,[S,D,T,B,Q]} +2 *4 C u0 {1,S} {4,[S,D]} +3 *2 C u0 {1,[S,D]} {5,[D,T,B]} +4 *5 C u0 {2,[S,D]} {6,S} {8,[S,D,T,B,Q]} +5 *1 O u0 {3,[D,T,B]} +6 *6 H u0 {4,S} +7 O ux {1,[S,D,T,B,Q]} +8 N ux {4,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 60, - label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-4R!H-R_N-7C-inRing", + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R_7BrCClFILiOPSSi->O_N-8R!H->N", group = """ -1 *3 O u0 r0 {2,S} {3,S} -2 *4 C u0 r0 {1,S} {4,S} {7,S} -3 *2 C u0 r0 {1,S} {5,D} -4 *5 C u0 r0 {2,S} {6,S} {9,S} -5 *1 O u0 r0 {3,D} -6 *6 H u0 r0 {4,S} -7 C u0 r0 {2,S} {8,[S,D,T,B,Q]} -8 C ux {7,[S,D,T,B,Q]} -9 C u0 {4,S} +1 *3 C u0 {2,S} {3,[S,D]} {7,[S,D,T,B,Q]} +2 *4 C u0 {1,S} {4,[S,D]} +3 *2 C u0 {1,[S,D]} {5,[D,T,B]} +4 *5 C u0 {2,[S,D]} {6,S} {8,[S,D,T,B,Q]} +5 *1 O u0 {3,[D,T,B]} +6 *6 H u0 {4,S} +7 O ux {1,[S,D,T,B,Q]} +8 C ux {4,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 61, - label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R", + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R_N-7BrCClFILiOPSSi->O", group = """ -1 *3 O u0 {2,S} {3,[S,D]} -2 *4 C u0 {1,S} {4,[S,D]} {7,[S,D,T,B,Q]} +1 *3 C u0 {2,S} {3,[S,D]} {7,[S,D,T,B,Q]} +2 *4 C u0 {1,S} {4,[S,D]} 3 *2 C u0 {1,[S,D]} {5,[D,T,B]} -4 *5 C u0 {2,[S,D]} {6,S} +4 *5 C u0 {2,[S,D]} {6,S} {8,[S,D,T,B,Q]} 5 *1 O u0 {3,[D,T,B]} 6 *6 H u0 {4,S} -7 C ux {2,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} -8 C ux {7,[S,D,T,B,Q]} {9,[S,D,T,B,Q]} -9 R!H ux {8,[S,D,T,B,Q]} +7 C ux {1,[S,D,T,B,Q]} +8 R!H ux {4,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 62, - label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R_Ext-8R!H-R", + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R_N-7BrCClFILiOPSSi->O_8R!H->N", group = """ -1 *3 O u0 r0 {2,S} {3,S} -2 *4 C u0 r0 {1,S} {4,S} {7,S} -3 *2 C u0 r0 {1,S} {5,D} -4 *5 C u0 r0 {2,S} {6,S} -5 *1 O u0 r0 {3,D} -6 *6 H u0 r0 {4,S} -7 C u0 {2,S} {8,[S,D,T,B,Q]} -8 C u0 {7,[S,D,T,B,Q]} {9,[S,D,T,B,Q]} {10,[S,D,T,B,Q]} -9 R!H ux {8,[S,D,T,B,Q]} -10 R!H ux {8,[S,D,T,B,Q]} +1 *3 C u0 {2,S} {3,[S,D]} {7,[S,D,T,B,Q]} +2 *4 C u0 {1,S} {4,[S,D]} +3 *2 C u0 {1,[S,D]} {5,[D,T,B]} +4 *5 C u0 {2,[S,D]} {6,S} {8,[S,D,T,B,Q]} +5 *1 O u0 {3,[D,T,B]} +6 *6 H u0 {4,S} +7 C ux {1,[S,D,T,B,Q]} +8 N ux {4,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 63, - label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R_Sp-9R!H=8R!H", + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R_N-7BrCClFILiOPSSi->O_N-8R!H->N", group = """ -1 *3 O u0 {2,S} {3,[S,D]} -2 *4 C u0 {1,S} {4,[S,D]} {7,[S,D,T,B,Q]} +1 *3 C u0 {2,S} {3,[S,D]} {7,[S,D,T,B,Q]} +2 *4 C u0 {1,S} {4,[S,D]} 3 *2 C u0 {1,[S,D]} {5,[D,T,B]} -4 *5 C u0 {2,[S,D]} {6,S} +4 *5 C u0 {2,[S,D]} {6,S} {8,[S,D,T,B,Q]} 5 *1 O u0 {3,[D,T,B]} 6 *6 H u0 {4,S} -7 C ux {2,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} -8 C ux {7,[S,D,T,B,Q]} {9,D} -9 C ux {8,D} +7 C ux {1,[S,D,T,B,Q]} +8 C ux {4,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 64, - label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H", + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R", group = """ -1 *3 O u0 {2,S} {3,S} -2 *4 C u0 {1,S} {4,S} {7,S} -3 *2 C u0 {1,S} {5,D} -4 *5 C u0 {2,S} {6,S} -5 *1 O u0 {3,D} -6 *6 H u0 {4,S} -7 C u0 {2,S} {8,[S,D,T,B,Q]} -8 C u0 {7,[S,D,T,B,Q]} {9,[S,B]} -9 C u0 {8,[S,B]} +1 *3 C u0 {2,S} {3,[S,D]} {7,[S,D,T,B,Q]} +2 *4 C u0 {1,S} {4,[S,D]} {8,[S,D,T,B,Q]} +3 *2 C u0 {1,[S,D]} {5,[D,T,B]} +4 *5 C u0 {2,[S,D]} {6,S} +5 *1 O u0 {3,[D,T,B]} +6 *6 H u0 {4,S} +7 [I,P,Br,Cl,C,Si,S,F,Li,O] ux {1,[S,D,T,B,Q]} +8 R!H ux {2,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 65, - label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H_7C-inRing", + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C", group = """ -1 *3 O u0 r0 {2,S} {3,S} -2 *4 C u0 r0 {1,S} {4,S} {7,S} -3 *2 C u0 r0 {1,S} {5,D} -4 *5 C u0 r0 {2,S} {6,S} -5 *1 O u0 r0 {3,D} -6 *6 H u0 r0 {4,S} -7 C u0 r1 {2,S} {8,[S,D,T,B,Q]} -8 C u0 {7,[S,D,T,B,Q]} {9,[S,B]} -9 C u0 {8,[S,B]} +1 *3 C u0 {2,S} {3,[S,D]} {7,[S,D,T,B,Q]} +2 *4 C u0 {1,S} {4,[S,D]} {8,[S,D,T,B,Q]} +3 *2 C u0 {1,[S,D]} {5,[D,T,B]} +4 *5 C u0 {2,[S,D]} {6,S} +5 *1 O u0 {3,[D,T,B]} +6 *6 H u0 {4,S} +7 [I,P,Br,Cl,C,Si,S,F,Li,O] ux {1,[S,D,T,B,Q]} +8 C ux {2,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 66, - label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H_N-7C-inRing", + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C_7BrCClFILiOPSSi->O", group = """ -1 *3 O u0 r0 {2,S} {3,S} -2 *4 C u0 r0 {1,S} {4,S} {7,S} -3 *2 C u0 r0 {1,S} {5,D} -4 *5 C u0 r0 {2,S} {6,S} -5 *1 O u0 r0 {3,D} -6 *6 H u0 r0 {4,S} -7 C u0 r0 {2,S} {8,[S,D,T,B,Q]} -8 C u0 {7,[S,D,T,B,Q]} {9,[S,B]} -9 C u0 {8,[S,B]} +1 *3 C u0 {2,S} {3,[S,D]} {7,[S,D,T,B,Q]} +2 *4 C u0 {1,S} {4,[S,D]} {8,[S,D,T,B,Q]} +3 *2 C u0 {1,[S,D]} {5,[D,T,B]} +4 *5 C u0 {2,[S,D]} {6,S} +5 *1 O u0 {3,[D,T,B]} +6 *6 H u0 {4,S} +7 O ux {1,[S,D,T,B,Q]} +8 C ux {2,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 67, - label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-4R!H-R", + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C_N-7BrCClFILiOPSSi->O", group = """ -1 *3 O u0 {2,S} {3,[S,D]} -2 *4 C u0 {1,S} {4,[S,D]} {7,[S,D,T,B,Q]} +1 *3 C u0 {2,S} {3,[S,D]} {7,[S,D,T,B,Q]} +2 *4 C u0 {1,S} {4,[S,D]} {8,[S,D,T,B,Q]} 3 *2 C u0 {1,[S,D]} {5,[D,T,B]} -4 *5 C u0 {2,[S,D]} {6,S} {8,[S,D,T,B,Q]} +4 *5 C u0 {2,[S,D]} {6,S} 5 *1 O u0 {3,[D,T,B]} 6 *6 H u0 {4,S} -7 C ux {2,[S,D,T,B,Q]} -8 C ux {4,[S,D,T,B,Q]} +7 C ux {1,[S,D,T,B,Q]} +8 C ux {2,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 68, - label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-4R!H-R_Ext-8R!H-R", + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C", group = """ -1 *3 O u0 {2,S} {3,[S,D]} -2 *4 C u0 {1,S} {4,[S,D]} {7,[S,D,T,B,Q]} -3 *2 C u0 {1,[S,D]} {5,[D,T,B]} -4 *5 C u0 {2,[S,D]} {6,S} {8,[S,D,T,B,Q]} -5 *1 O u0 {3,[D,T,B]} -6 *6 H u0 {4,S} -7 C ux {2,[S,D,T,B,Q]} -8 C ux {4,[S,D,T,B,Q]} {9,[S,D,T,B,Q]} -9 C u0 {8,[S,D,T,B,Q]} +1 *3 C u0 {2,S} {3,[S,D]} {7,[S,D,T,B,Q]} +2 *4 C u0 {1,S} {4,[S,D]} {8,[S,D,T,B,Q]} +3 *2 C u0 {1,[S,D]} {5,[D,T,B]} +4 *5 C u0 {2,[S,D]} {6,S} +5 *1 O u0 {3,[D,T,B]} +6 *6 H u0 {4,S} +7 [I,P,Br,Cl,C,Si,S,F,Li,O] ux {1,[S,D,T,B,Q]} +8 O ux {2,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 69, - label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-4R!H-R_Ext-8R!H-R_Sp-9R!H-8R!H", + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C_7BrCClFILiOPSSi->O", group = """ -1 *3 O u0 {2,S} {3,[S,D]} -2 *4 C u0 {1,S} {4,[S,D]} {7,[S,D,T,B,Q]} +1 *3 C u0 {2,S} {3,[S,D]} {7,[S,D,T,B,Q]} +2 *4 C u0 {1,S} {4,[S,D]} {8,[S,D,T,B,Q]} 3 *2 C u0 {1,[S,D]} {5,[D,T,B]} -4 *5 C u0 {2,[S,D]} {6,S} {8,[S,D,T,B,Q]} +4 *5 C u0 {2,[S,D]} {6,S} 5 *1 O u0 {3,[D,T,B]} 6 *6 H u0 {4,S} -7 C ux r0 {2,[S,D,T,B,Q]} -8 C ux {4,[S,D,T,B,Q]} {9,S} -9 C u0 r0 {8,S} +7 O ux {1,[S,D,T,B,Q]} +8 O ux {2,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 70, - label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-4R!H-R_Ext-8R!H-R_N-Sp-9R!H-8R!H", + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C_N-7BrCClFILiOPSSi->O", group = """ -1 *3 O u0 {2,S} {3,[S,D]} -2 *4 C u0 {1,S} {4,[S,D]} {7,[S,D,T,B,Q]} +1 *3 C u0 {2,S} {3,[S,D]} {7,[S,D,T,B,Q]} +2 *4 C u0 {1,S} {4,[S,D]} {8,[S,D,T,B,Q]} 3 *2 C u0 {1,[S,D]} {5,[D,T,B]} -4 *5 C u0 {2,[S,D]} {6,S} {8,[S,D,T,B,Q]} +4 *5 C u0 {2,[S,D]} {6,S} 5 *1 O u0 {3,[D,T,B]} 6 *6 H u0 {4,S} -7 C ux r0 {2,[S,D,T,B,Q]} -8 C ux {4,[S,D,T,B,Q]} {9,[B,D,T,Q]} -9 C u0 r0 {8,[B,D,T,Q]} +7 C ux {1,[S,D,T,B,Q]} +8 O ux {2,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 71, - label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-3R!H-R", + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_7BrCClFILiOPSSi->O", group = """ -1 *3 O u0 {2,S} {3,[S,D]} -2 *4 C u0 {1,S} {4,[S,D]} {7,[S,D,T,B,Q]} -3 *2 C u0 {1,[S,D]} {5,[D,T,B]} {8,[S,D,T,B,Q]} -4 *5 C u0 {2,[S,D]} {6,S} -5 *1 O u0 {3,[D,T,B]} -6 *6 H u0 {4,S} -7 C ux r0 {2,[S,D,T,B,Q]} -8 R!H ux {3,[S,D,T,B,Q]} +1 *3 C u0 {2,S} {3,[S,D]} {7,[S,D,T,B,Q]} +2 *4 C u0 {1,S} {4,[S,D]} +3 *2 C u0 {1,[S,D]} {5,[D,T,B]} +4 *5 C u0 {2,[S,D]} {6,S} +5 *1 O u0 {3,[D,T,B]} +6 *6 H u0 {4,S} +7 O ux {1,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 72, - label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_N-7R!H->C", + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_N-7BrCClFILiOPSSi->O", group = """ -1 *3 O u0 {2,S} {3,[S,D]} -2 *4 C u0 {1,S} {4,[S,D]} {7,[S,D,T,B,Q]} +1 *3 C u0 {2,S} {3,[S,D]} {7,[S,D,T,B,Q]} +2 *4 C u0 {1,S} {4,[S,D]} 3 *2 C u0 {1,[S,D]} {5,[D,T,B]} 4 *5 C u0 {2,[S,D]} {6,S} 5 *1 O u0 {3,[D,T,B]} 6 *6 H u0 {4,S} -7 O ux {2,[S,D,T,B,Q]} +7 C ux {1,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 73, - label = "Root_N-1R!H->C_1BrClFINOPSSi->N", + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O", group = """ -1 *3 N u0 {2,S} {3,[S,D]} -2 *4 C u0 {1,S} {4,[S,D]} -3 *2 C u0 {1,[S,D]} {5,[D,T,B]} -4 *5 R!H u0 {2,[S,D]} {6,S} -5 *1 R!H u0 {3,[D,T,B]} -6 *6 H u0 {4,S} +1 *3 C u0 {2,S} {3,[S,D]} +2 *4 C u0 {1,S} {4,[S,D]} +3 *2 C u0 {1,[S,D]} {5,[D,T,B]} +4 *5 C u0 {2,[S,D]} {6,S} +5 *1 O u0 {3,[D,T,B]} +6 *6 H u0 {4,S} """, kinetics = None, ) entry( index = 74, - label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N", + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O_Ext-2C-R", group = """ -1 *3 O u0 {2,S} {3,[S,D]} -2 *4 C u0 {1,S} {4,[S,D]} +1 *3 C u0 {2,S} {3,[S,D]} +2 *4 C u0 {1,S} {4,[S,D]} {7,S} 3 *2 C u0 {1,[S,D]} {5,[D,T,B]} 4 *5 C u0 {2,[S,D]} {6,S} -5 *1 R!H u0 {3,[D,T,B]} +5 *1 O u0 {3,[D,T,B]} 6 *6 H u0 {4,S} +7 R!H u0 {2,S} """, kinetics = None, ) entry( index = 75, - label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_3R!H-inRing", + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O_Ext-2C-R_7R!H->C", group = """ -1 *3 O u0 {2,S} {3,[S,D]} -2 *4 C u0 {1,S} {4,[S,D]} -3 *2 C u0 r1 {1,[S,D]} {5,B} +1 *3 C u0 {2,S} {3,[S,D]} +2 *4 C u0 {1,S} {4,[S,D]} {7,S} +3 *2 C u0 {1,[S,D]} {5,[D,T,B]} 4 *5 C u0 {2,[S,D]} {6,S} -5 *1 C u0 {3,B} +5 *1 O u0 {3,[D,T,B]} 6 *6 H u0 {4,S} +7 C u0 r0 {2,S} """, kinetics = None, ) entry( index = 76, - label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_3R!H-inRing_Ext-4R!H-R", + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O_Ext-2C-R_N-7R!H->C", group = """ -1 *3 O u0 {2,S} {3,[S,D]} -2 *4 C u0 {1,S} {4,[S,D]} -3 *2 C u0 r1 {1,[S,D]} {5,B} -4 *5 C u0 {2,[S,D]} {6,S} {7,[S,D,T,B,Q]} -5 *1 C u0 r1 {3,B} -6 *6 H u0 {4,S} -7 R!H ux {4,[S,D,T,B,Q]} +1 *3 C u0 {2,S} {3,[S,D]} +2 *4 C u0 {1,S} {4,[S,D]} {7,S} +3 *2 C u0 {1,[S,D]} {5,[D,T,B]} +4 *5 C u0 {2,[S,D]} {6,S} +5 *1 O u0 {3,[D,T,B]} +6 *6 H u0 {4,S} +7 [I,P,Br,Cl,N,Si,S,F,Li,O] u0 r0 {2,S} """, kinetics = None, ) entry( index = 77, - label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing", + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O_Ext-4C-R", group = """ -1 *3 O u0 {2,S} {3,[S,D]} -2 *4 C u0 {1,S} {4,[S,D]} -3 *2 C u0 r0 {1,[S,D]} {5,[D,T,B]} -4 *5 C u0 {2,[S,D]} {6,S} -5 *1 R!H u0 {3,[D,T,B]} +1 *3 C u0 {2,S} {3,S} +2 *4 C u0 {1,S} {4,S} +3 *2 C u0 {1,S} {5,D} +4 *5 C u0 {2,S} {6,S} {7,S} +5 *1 O u0 {3,D} 6 *6 H u0 {4,S} +7 R!H u0 {4,S} """, kinetics = None, ) entry( index = 78, - label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R", + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O_Ext-4C-R_7R!H->C", group = """ -1 *3 O u0 {2,S} {3,[S,D]} -2 *4 C u0 {1,S} {4,[S,D]} -3 *2 C u0 r0 {1,[S,D]} {5,[D,T,B]} -4 *5 C u0 {2,[S,D]} {6,S} {7,[S,D,T,B,Q]} -5 *1 O u0 {3,[D,T,B]} -6 *6 H u0 {4,S} -7 R!H ux {4,[S,D,T,B,Q]} +1 *3 C u0 r0 {2,S} {3,S} +2 *4 C u0 r0 {1,S} {4,S} +3 *2 C u0 r0 {1,S} {5,D} +4 *5 C u0 r0 {2,S} {6,S} {7,S} +5 *1 O u0 r0 {3,D} +6 *6 H u0 r0 {4,S} +7 C u0 r0 {4,S} """, kinetics = None, ) entry( index = 79, - label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C", + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O_Ext-4C-R_N-7R!H->C", group = """ -1 *3 O u0 {2,S} {3,[S,D]} -2 *4 C u0 {1,S} {4,[S,D]} -3 *2 C u0 r0 {1,[S,D]} {5,[D,T,B]} -4 *5 C u0 {2,[S,D]} {6,S} {7,[S,D,T,B,Q]} -5 *1 O u0 {3,[D,T,B]} -6 *6 H u0 {4,S} -7 C ux {4,[S,D,T,B,Q]} +1 *3 C u0 r0 {2,S} {3,S} +2 *4 C u0 r0 {1,S} {4,S} +3 *2 C u0 r0 {1,S} {5,D} +4 *5 C u0 r0 {2,S} {6,S} {7,S} +5 *1 O u0 r0 {3,D} +6 *6 H u0 r0 {4,S} +7 [I,P,Br,Cl,N,Si,S,F,Li,O] u0 r0 {4,S} """, kinetics = None, ) entry( index = 80, - label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_7C-inRing", + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O", group = """ -1 *3 O u0 {2,S} {3,[S,D]} +1 *3 C u0 {2,S} {3,[S,D]} 2 *4 C u0 {1,S} {4,[S,D]} -3 *2 C u0 r0 {1,[S,D]} {5,D} -4 *5 C u0 {2,[S,D]} {6,S} {7,[S,D,T,B,Q]} -5 *1 O u0 r0 {3,D} +3 *2 C u0 {1,[S,D]} {5,[D,T,B]} +4 *5 C u0 {2,[S,D]} {6,S} +5 *1 C u0 {3,[D,T,B]} 6 *6 H u0 {4,S} -7 C ux r1 {4,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 81, - label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing", + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O_Ext-4C-R", group = """ -1 *3 O u0 {2,S} {3,[S,D]} -2 *4 C u0 {1,S} {4,[S,D]} -3 *2 C u0 r0 {1,[S,D]} {5,[D,T,B]} -4 *5 C u0 {2,[S,D]} {6,S} {7,[S,D,T,B,Q]} -5 *1 O u0 {3,[D,T,B]} +1 *3 C u0 {2,S} {3,S} +2 *4 C u0 {1,S} {4,S} +3 *2 C u0 {1,S} {5,D} +4 *5 C u0 {2,S} {6,S} {7,[S,D,T,B,Q]} +5 *1 C u0 {3,D} 6 *6 H u0 {4,S} -7 C ux r0 {4,[S,D,T,B,Q]} +7 C ux {4,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 82, - label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-7C-R", + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O_Ext-4C-R_Ext-7R!H-R", group = """ -1 *3 O u0 {2,S} {3,[S,D]} -2 *4 C u0 {1,S} {4,[S,D]} -3 *2 C u0 r0 {1,[S,D]} {5,[D,T,B]} -4 *5 C u0 {2,[S,D]} {6,S} {7,[S,D,T,B,Q]} -5 *1 O u0 {3,[D,T,B]} +1 *3 C u0 {2,S} {3,S} +2 *4 C u0 {1,S} {4,S} +3 *2 C u0 {1,S} {5,D} +4 *5 C u0 {2,S} {6,S} {7,[S,D,T,B,Q]} +5 *1 C u0 {3,D} 6 *6 H u0 {4,S} -7 C ux r0 {4,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} -8 R!H ux {7,[S,D,T,B,Q]} +7 C ux {4,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} +8 R!H u0 {7,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 83, - label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-4R!H-R", + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O_Ext-4C-R_Ext-7R!H-R_Ext-8R!H-R", group = """ -1 *3 O u0 {2,S} {3,[S,D]} -2 *4 C u0 {1,S} {4,[S,D]} -3 *2 C u0 r0 {1,[S,D]} {5,D} -4 *5 C u0 {2,[S,D]} {6,S} {7,[S,D,T,B,Q]} {9,[S,D,T,B,Q]} -5 *1 O u0 r0 {3,D} +1 *3 C u0 {2,S} {3,S} +2 *4 C u0 {1,S} {4,S} +3 *2 C u0 {1,S} {5,D} +4 *5 C u0 {2,S} {6,S} {7,[S,D,T,B,Q]} +5 *1 C u0 {3,D} 6 *6 H u0 {4,S} -7 C ux r0 {4,[S,D,T,B,Q]} {8,S} -8 C u0 r0 {7,S} -9 R!H ux {4,[S,D,T,B,Q]} +7 C ux {4,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} +8 R!H u0 {7,[S,D,T,B,Q]} {9,S} +9 R!H ux {8,S} """, kinetics = None, ) entry( index = 84, - label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-7C-R", + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O_Ext-4C-R_Ext-7R!H-R_Ext-8R!H-R_Ext-7R!H-R", group = """ -1 *3 O u0 {2,S} {3,[S,D]} -2 *4 C u0 {1,S} {4,[S,D]} -3 *2 C u0 r0 {1,[S,D]} {5,[D,T,B]} -4 *5 C u0 {2,[S,D]} {6,S} {7,[S,D,T,B,Q]} -5 *1 O u0 {3,[D,T,B]} -6 *6 H u0 {4,S} -7 C ux r0 {4,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} {9,[S,D,T,B,Q]} -8 R!H ux {7,[S,D,T,B,Q]} -9 R!H ux {7,[S,D,T,B,Q]} +1 *3 C u0 {2,S} {3,S} +2 *4 C u0 {1,S} {4,S} +3 *2 C u0 {1,S} {5,D} +4 *5 C u0 {2,S} {6,S} {7,[S,D,T,B,Q]} +5 *1 C u0 {3,D} +6 *6 H u0 {4,S} +7 C ux {4,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} {10,D} +8 O u0 {7,[S,D,T,B,Q]} {9,S} +9 C ux {8,S} +10 O u0 {7,D} """, kinetics = None, ) entry( index = 85, - label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-8R!H-R", + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O_Ext-4C-R_Ext-7R!H-R_Ext-8R!H-R_Ext-7R!H-R_Ext-5C-R", group = """ -1 *3 O u0 {2,S} {3,[S,D]} -2 *4 C u0 {1,S} {4,[S,D]} -3 *2 C u0 r0 {1,[S,D]} {5,[D,T,B]} -4 *5 C u0 {2,[S,D]} {6,S} {7,[S,D,T,B,Q]} -5 *1 O u0 {3,[D,T,B]} -6 *6 H u0 {4,S} -7 C ux r0 {4,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} -8 C ux {7,[S,D,T,B,Q]} {9,[S,D,T,B,Q]} -9 R!H ux {8,[S,D,T,B,Q]} +1 *3 C u0 r0 {2,S} {3,S} +2 *4 C u0 r0 {1,S} {4,S} +3 *2 C u0 r0 {1,S} {5,D} +4 *5 C u0 r0 {2,S} {6,S} {7,[S,D,T,B,Q]} +5 *1 C u0 r0 {3,D} {11,[S,D,T,B,Q]} +6 *6 H u0 r0 {4,S} +7 C ux {4,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} {10,D} +8 O u0 r0 {7,[S,D,T,B,Q]} {9,S} +9 C ux {8,S} +10 O u0 r0 {7,D} +11 R!H ux {5,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 86, - label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-4R!H-R", + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O_Ext-5C-R", group = """ -1 *3 O u0 {2,S} {3,[S,D]} +1 *3 C u0 {2,S} {3,[S,D]} 2 *4 C u0 {1,S} {4,[S,D]} -3 *2 C u0 r0 {1,[S,D]} {5,[D,T,B]} -4 *5 C u0 {2,[S,D]} {6,S} {7,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} -5 *1 O u0 {3,[D,T,B]} +3 *2 C u0 {1,[S,D]} {5,[D,T,B]} +4 *5 C u0 {2,[S,D]} {6,S} +5 *1 C u0 {3,[D,T,B]} {7,[S,D,T,B,Q]} 6 *6 H u0 {4,S} -7 C ux r0 {4,[S,D,T,B,Q]} -8 R!H ux {4,[S,D,T,B,Q]} +7 R!H ux {5,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 87, - label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_N-7R!H->C", + label = "Root_4R!H->C_N-1R!H->O_N-2R!H->C", group = """ -1 *3 O u0 {2,S} {3,S} -2 *4 C u0 {1,S} {4,S} -3 *2 C u0 r0 {1,S} {5,[D,T,B]} -4 *5 C u0 {2,S} {6,S} {7,S} -5 *1 O u0 {3,[D,T,B]} -6 *6 H u0 {4,S} -7 O u0 {4,S} +1 *3 C u0 {2,S} {3,[S,D]} +2 *4 [O,N,S] u0 {1,S} {4,[S,D]} +3 *2 C u0 {1,[S,D]} {5,[D,T,B]} +4 *5 C u0 {2,[S,D]} {6,S} +5 *1 C u0 {3,[D,T,B]} +6 *6 H u0 {4,S} """, kinetics = None, ) entry( index = 88, - label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_N-7R!H->C_Ext-7BrClFINOPSSi-R_Ext-8R!H-R", + label = "Root_4R!H->C_N-1R!H->O_N-2R!H->C_Ext-1C-R", group = """ -1 *3 O u0 r0 {2,S} {3,S} -2 *4 C u0 r0 {1,S} {4,S} -3 *2 C u0 r0 {1,S} {5,[D,T,B]} -4 *5 C u0 r0 {2,S} {6,S} {7,S} -5 *1 O u0 {3,[D,T,B]} -6 *6 H u0 r0 {4,S} -7 O u0 {4,S} {8,S} -8 C u0 r0 {7,S} {9,[S,D,T,B,Q]} -9 R!H ux {8,[S,D,T,B,Q]} +1 *3 C u0 {2,S} {3,[S,D]} {7,[S,D,T,B,Q]} +2 *4 [O,N,S] u0 {1,S} {4,[S,D]} +3 *2 C u0 {1,[S,D]} {5,[D,T,B]} +4 *5 C u0 {2,[S,D]} {6,S} +5 *1 C u0 {3,[D,T,B]} +6 *6 H u0 {4,S} +7 R!H ux {1,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 89, - label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-3R!H-R", + label = "Root_4R!H->C_N-1R!H->O_N-2R!H->C_2NOS->S", group = """ -1 *3 O u0 {2,S} {3,S} -2 *4 C u0 {1,S} {4,S} -3 *2 C u0 r0 {1,S} {5,D} {7,S} -4 *5 C u0 {2,S} {6,S} -5 *1 O u0 {3,D} -6 *6 H u0 {4,S} -7 R!H u0 {3,S} +1 *3 C u0 {2,S} {3,[S,D]} +2 *4 S u0 {1,S} {4,[S,D]} +3 *2 C u0 {1,[S,D]} {5,[D,T,B]} +4 *5 C u0 {2,[S,D]} {6,S} +5 *1 C u0 {3,[D,T,B]} +6 *6 H u0 {4,S} """, kinetics = None, ) entry( index = 90, - label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-3R!H-R_7R!H->C", + label = "Root_4R!H->C_N-1R!H->O_N-2R!H->C_N-2NOS->S", group = """ -1 *3 O u0 {2,S} {3,S} -2 *4 C u0 {1,S} {4,S} -3 *2 C u0 r0 {1,S} {5,D} {7,S} -4 *5 C u0 {2,S} {6,S} -5 *1 O u0 {3,D} -6 *6 H u0 {4,S} -7 C u0 {3,S} +1 *3 C u0 {2,S} {3,S} +2 *4 [O,N] u0 {1,S} {4,S} +3 *2 C u0 {1,S} {5,D} +4 *5 C u0 {2,S} {6,S} +5 *1 C u0 {3,D} +6 *6 H u0 {4,S} """, kinetics = None, ) entry( index = 91, - label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-3R!H-R_7R!H->C_Ext-7C-R", + label = "Root_4R!H->C_N-1R!H->O_N-2R!H->C_N-2NOS->S_2NO->O", group = """ -1 *3 O u0 {2,S} {3,S} -2 *4 C u0 {1,S} {4,S} -3 *2 C u0 r0 {1,S} {5,D} {7,S} -4 *5 C u0 {2,S} {6,S} -5 *1 O u0 {3,D} -6 *6 H u0 {4,S} -7 C u0 {3,S} {8,S} -8 C u0 {7,S} +1 *3 C u0 r0 {2,S} {3,S} +2 *4 O u0 r0 {1,S} {4,S} +3 *2 C u0 r0 {1,S} {5,D} +4 *5 C u0 r0 {2,S} {6,S} +5 *1 C u0 r0 {3,D} +6 *6 H u0 r0 {4,S} """, kinetics = None, ) entry( index = 92, - label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-3R!H-R_7R!H->C_Ext-7C-R_Ext-8R!H-R", + label = "Root_4R!H->C_N-1R!H->O_N-2R!H->C_N-2NOS->S_N-2NO->O", group = """ -1 *3 O u0 r0 {2,S} {3,S} -2 *4 C u0 r0 {1,S} {4,S} -3 *2 C u0 r0 {1,S} {5,D} {7,S} -4 *5 C u0 r0 {2,S} {6,S} -5 *1 O u0 r0 {3,D} -6 *6 H u0 r0 {4,S} -7 C u0 r0 {3,S} {8,S} -8 C u0 r0 {7,S} {9,[S,D,T,B,Q]} -9 R!H ux {8,[S,D,T,B,Q]} +1 *3 C u0 r0 {2,S} {3,S} +2 *4 N u0 r0 {1,S} {4,S} +3 *2 C u0 r0 {1,S} {5,D} +4 *5 C u0 r0 {2,S} {6,S} +5 *1 C u0 r0 {3,D} +6 *6 H u0 r0 {4,S} """, kinetics = None, ) entry( index = 93, - label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-3R!H-R_N-7R!H->C", - group = -""" -1 *3 O u0 r0 {2,S} {3,S} -2 *4 C u0 r0 {1,S} {4,S} -3 *2 C u0 r0 {1,S} {5,D} {7,S} -4 *5 C u0 r0 {2,S} {6,S} -5 *1 O u0 r0 {3,D} -6 *6 H u0 r0 {4,S} -7 [Si,S,N,P,F,I,Br,Cl,O] u0 r0 {3,S} -""", - kinetics = None, -) - -entry( - index = 94, - label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_5R!H->C", - group = -""" -1 *3 O u0 {2,S} {3,[S,D]} -2 *4 C u0 {1,S} {4,[S,D]} -3 *2 C u0 r0 {1,[S,D]} {5,[D,T,B]} -4 *5 C u0 {2,[S,D]} {6,S} -5 *1 C u0 {3,[D,T,B]} -6 *6 H u0 {4,S} -""", - kinetics = None, -) - -entry( - index = 95, - label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_N-5R!H->C", + label = "Root_N-4R!H->C", group = """ -1 *3 O u0 {2,S} {3,[S,D]} -2 *4 C u0 {1,S} {4,[S,D]} -3 *2 C u0 r0 {1,[S,D]} {5,[D,T,B]} -4 *5 C u0 {2,[S,D]} {6,S} -5 *1 O u0 {3,[D,T,B]} -6 *6 H u0 {4,S} +1 *3 R!H u0 r0 {2,S} {3,S} +2 *4 R!H u0 r0 {1,S} {4,S} +3 *2 C u0 {1,S} {5,[D,T,B]} +4 *5 [I,P,Br,Cl,N,Si,S,F,Li,O] u0 r0 {2,S} {6,S} +5 *1 R!H u0 {3,[D,T,B]} +6 *6 [H,Li] u0 r0 {4,S} """, kinetics = None, ) @@ -1628,101 +1596,99 @@ tree( """ L1: Root - L2: Root_1R!H->C - L3: Root_1R!H->C_2R!H->C - L4: Root_1R!H->C_2R!H->C_Ext-1C-R - L5: Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N - L6: Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-4R!H-R - L7: Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-4R!H-R_8R!H->C - L7: Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-4R!H-R_N-8R!H->C - L6: Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R - L7: Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R_8R!H->C - L7: Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R_N-8R!H->C - L5: Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N - L6: Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R - L7: Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_7BrCClFIOPSSi->C - L8: Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_7BrCClFIOPSSi->C_8R!H->N - L8: Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_7BrCClFIOPSSi->C_N-8R!H->N - L7: Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_N-7BrCClFIOPSSi->C - L8: Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_N-7BrCClFIOPSSi->C_8R!H->N - L8: Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_N-7BrCClFIOPSSi->C_N-8R!H->N - L6: Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R - L7: Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C - L8: Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C_7BrCClFIOPSSi->C - L8: Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C_N-7BrCClFIOPSSi->C - L7: Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C - L8: Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C_7BrCClFIOPSSi->C - L8: Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C_N-7BrCClFIOPSSi->C - L6: Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_7BrCClFIOPSSi->C - L6: Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_N-7BrCClFIOPSSi->C - L4: Root_1R!H->C_2R!H->C_5R!H->C - L5: Root_1R!H->C_2R!H->C_5R!H->C_Ext-4R!H-R - L6: Root_1R!H->C_2R!H->C_5R!H->C_Ext-4R!H-R_Ext-7R!H-R - L7: Root_1R!H->C_2R!H->C_5R!H->C_Ext-4R!H-R_Ext-7R!H-R_Ext-8R!H-R - L8: Root_1R!H->C_2R!H->C_5R!H->C_Ext-4R!H-R_Ext-7R!H-R_Ext-8R!H-R_Ext-7R!H-R - L9: Root_1R!H->C_2R!H->C_5R!H->C_Ext-4R!H-R_Ext-7R!H-R_Ext-8R!H-R_Ext-7R!H-R_Ext-5C-R - L5: Root_1R!H->C_2R!H->C_5R!H->C_Ext-5C-R - L4: Root_1R!H->C_2R!H->C_N-5R!H->C - L5: Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-2C-R - L6: Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-2C-R_7R!H->C - L6: Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-2C-R_N-7R!H->C - L5: Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-4R!H-R - L6: Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-4R!H-R_7R!H->C - L6: Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-4R!H-R_N-7R!H->C - L3: Root_1R!H->C_N-2R!H->C - L4: Root_1R!H->C_N-2R!H->C_Ext-1C-R - L4: Root_1R!H->C_N-2R!H->C_2NOS->S - L4: Root_1R!H->C_N-2R!H->C_N-2NOS->S - L5: Root_1R!H->C_N-2R!H->C_N-2NOS->S_2NO->N - L5: Root_1R!H->C_N-2R!H->C_N-2NOS->S_N-2NO->N - L2: Root_N-1R!H->C - L3: Root_N-1R!H->C_Ext-2R!H-R - L4: Root_N-1R!H->C_Ext-2R!H-R_1BrClFINOPSSi->N - L4: Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N - L5: Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_Ext-2R!H-R - L6: Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_Ext-2R!H-R_Ext-4R!H-R - L6: Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_Ext-2R!H-R_Ext-3R!H-R - L7: Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_Ext-2R!H-R_Ext-3R!H-R_Ext-9R!H-R - L5: Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C - L6: Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R - L7: Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-4R!H-R - L8: Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-4R!H-R_7C-inRing - L8: Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-4R!H-R_N-7C-inRing - L7: Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R - L8: Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R_Ext-8R!H-R - L8: Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R_Sp-9R!H=8R!H - L8: Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H - L9: Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H_7C-inRing - L9: Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H_N-7C-inRing - L6: Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-4R!H-R - L7: Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-4R!H-R_Ext-8R!H-R - L8: Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-4R!H-R_Ext-8R!H-R_Sp-9R!H-8R!H - L8: Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-4R!H-R_Ext-8R!H-R_N-Sp-9R!H-8R!H - L6: Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-3R!H-R - L5: Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_N-7R!H->C - L3: Root_N-1R!H->C_1BrClFINOPSSi->N - L3: Root_N-1R!H->C_N-1BrClFINOPSSi->N - L4: Root_N-1R!H->C_N-1BrClFINOPSSi->N_3R!H-inRing - L5: Root_N-1R!H->C_N-1BrClFINOPSSi->N_3R!H-inRing_Ext-4R!H-R - L4: Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing - L5: Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R - L6: Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C - L7: Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_7C-inRing - L7: Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing - L8: Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-7C-R - L9: Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-4R!H-R - L9: Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-7C-R - L9: Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-8R!H-R - L8: Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-4R!H-R - L6: Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_N-7R!H->C - L7: Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_N-7R!H->C_Ext-7BrClFINOPSSi-R_Ext-8R!H-R - L5: Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-3R!H-R - L6: Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-3R!H-R_7R!H->C - L7: Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-3R!H-R_7R!H->C_Ext-7C-R - L8: Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-3R!H-R_7R!H->C_Ext-7C-R_Ext-8R!H-R - L6: Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-3R!H-R_N-7R!H->C - L5: Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_5R!H->C - L5: Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_N-5R!H->C + L2: Root_4R!H->C + L3: Root_4R!H->C_1R!H->O + L4: Root_4R!H->C_1R!H->O_Ext-2R!H-R + L5: Root_4R!H->C_1R!H->O_Ext-2R!H-R_Ext-2R!H-R + L6: Root_4R!H->C_1R!H->O_Ext-2R!H-R_Ext-2R!H-R_Ext-4C-R + L6: Root_4R!H->C_1R!H->O_Ext-2R!H-R_Ext-2R!H-R_Ext-3R!H-R + L7: Root_4R!H->C_1R!H->O_Ext-2R!H-R_Ext-2R!H-R_Ext-3R!H-R_Ext-9R!H-R + L5: Root_4R!H->C_1R!H->O_Ext-2R!H-R_7R!H->O + L5: Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O + L6: Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R + L7: Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-4C-R + L8: Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-4C-R_7C-inRing + L8: Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-4C-R_N-7C-inRing + L7: Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-8R!H-R + L8: Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-8R!H-R_Ext-8R!H-R + L8: Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-8R!H-R_Sp-9R!H=8R!H + L8: Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H + L9: Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H_7C-inRing + L9: Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H_N-7C-inRing + L6: Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-4C-R + L7: Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-4C-R_Ext-8R!H-R + L8: Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-4C-R_Ext-8R!H-R_Sp-9R!H-8R!H + L8: Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-4C-R_Ext-8R!H-R_N-Sp-9R!H-8R!H + L6: Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-3R!H-R + L4: Root_4R!H->C_1R!H->O_3R!H-inRing + L5: Root_4R!H->C_1R!H->O_3R!H-inRing_Ext-4C-R + L4: Root_4R!H->C_1R!H->O_N-3R!H-inRing + L5: Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R + L6: Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C + L7: Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_7C-inRing + L7: Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_N-7C-inRing + L8: Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_N-7C-inRing_Ext-7C-R + L9: Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-4C-R + L9: Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-7C-R + L9: Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-8R!H-R + L8: Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_N-7C-inRing_Ext-4C-R + L6: Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_N-7R!H->C + L7: Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_N-7R!H->C_Ext-7BrClFILiNOPSSi-R_Ext-8R!H-R + L5: Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-3R!H-R + L6: Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-3R!H-R_7R!H->C + L7: Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-3R!H-R_7R!H->C_Ext-7C-R + L8: Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-3R!H-R_7R!H->C_Ext-7C-R_Ext-8R!H-R + L6: Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-3R!H-R_N-7R!H->C + L5: Root_4R!H->C_1R!H->O_N-3R!H-inRing_5R!H->O + L5: Root_4R!H->C_1R!H->O_N-3R!H-inRing_N-5R!H->O + L3: Root_4R!H->C_N-1R!H->O + L4: Root_4R!H->C_N-1R!H->O_2R!H->C + L5: Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R + L6: Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N + L7: Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N_Ext-4C-R + L8: Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N_Ext-4C-R_8R!H->C + L8: Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N_Ext-4C-R_N-8R!H->C + L7: Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R + L8: Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R_8R!H->C + L8: Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R_N-8R!H->C + L6: Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N + L7: Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R + L8: Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R_7BrCClFILiOPSSi->O + L9: Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R_7BrCClFILiOPSSi->O_8R!H->N + L9: Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R_7BrCClFILiOPSSi->O_N-8R!H->N + L8: Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R_N-7BrCClFILiOPSSi->O + L9: Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R_N-7BrCClFILiOPSSi->O_8R!H->N + L9: Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R_N-7BrCClFILiOPSSi->O_N-8R!H->N + L7: Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R + L8: Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C + L9: Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C_7BrCClFILiOPSSi->O + L9: Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C_N-7BrCClFILiOPSSi->O + L8: Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C + L9: Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C_7BrCClFILiOPSSi->O + L9: Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C_N-7BrCClFILiOPSSi->O + L7: Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_7BrCClFILiOPSSi->O + L7: Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_N-7BrCClFILiOPSSi->O + L5: Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O + L6: Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O_Ext-2C-R + L7: Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O_Ext-2C-R_7R!H->C + L7: Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O_Ext-2C-R_N-7R!H->C + L6: Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O_Ext-4C-R + L7: Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O_Ext-4C-R_7R!H->C + L7: Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O_Ext-4C-R_N-7R!H->C + L5: Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O + L6: Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O_Ext-4C-R + L7: Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O_Ext-4C-R_Ext-7R!H-R + L8: Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O_Ext-4C-R_Ext-7R!H-R_Ext-8R!H-R + L9: Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O_Ext-4C-R_Ext-7R!H-R_Ext-8R!H-R_Ext-7R!H-R + L10: Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O_Ext-4C-R_Ext-7R!H-R_Ext-8R!H-R_Ext-7R!H-R_Ext-5C-R + L6: Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O_Ext-5C-R + L4: Root_4R!H->C_N-1R!H->O_N-2R!H->C + L5: Root_4R!H->C_N-1R!H->O_N-2R!H->C_Ext-1C-R + L5: Root_4R!H->C_N-1R!H->O_N-2R!H->C_2NOS->S + L5: Root_4R!H->C_N-1R!H->O_N-2R!H->C_N-2NOS->S + L6: Root_4R!H->C_N-1R!H->O_N-2R!H->C_N-2NOS->S_2NO->O + L6: Root_4R!H->C_N-1R!H->O_N-2R!H->C_N-2NOS->S_N-2NO->O + L2: Root_N-4R!H->C """ ) diff --git a/input/kinetics/families/Retroene/rules.py b/input/kinetics/families/Retroene/rules.py index c47c5bf7cc..13920c9889 100644 --- a/input/kinetics/families/Retroene/rules.py +++ b/input/kinetics/families/Retroene/rules.py @@ -9,1439 +9,1409 @@ entry( index = 1, label = "Root", - kinetics = ArrheniusBM(A=(3.10012e+10,'s^-1'), n=0.352209, w0=(1.11205e+06,'J/mol'), E0=(162219,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0315482980354495, var=11.3165183829301, Tref=1000.0, N=67, data_mean=0.0, correlation='Root',), comment="""BM rule fitted to 67 training reactions at node Root - Total Standard Deviation in ln(k): 6.823202550259767"""), + kinetics = ArrheniusBM(A=(1.69762e+27,'s^-1'), n=-4.4977, w0=(1.11211e+06,'J/mol'), E0=(176669,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.14486523882846947, var=132.63092240559882, Tref=1000.0, N=66, data_mean=0.0, correlation='Root',), comment="""BM rule fitted to 66 training reactions at node Root + Total Standard Deviation in ln(k): 23.451614637409254"""), rank = 11, - shortDesc = """BM rule fitted to 67 training reactions at node Root -Total Standard Deviation in ln(k): 6.823202550259767""", + shortDesc = """BM rule fitted to 66 training reactions at node Root +Total Standard Deviation in ln(k): 23.451614637409254""", longDesc = """ -BM rule fitted to 67 training reactions at node Root -Total Standard Deviation in ln(k): 6.823202550259767 +BM rule fitted to 66 training reactions at node Root +Total Standard Deviation in ln(k): 23.451614637409254 """, ) entry( index = 2, - label = "Root_1R!H->C", - kinetics = ArrheniusBM(A=(7.08414e+11,'s^-1'), n=-0.0384258, w0=(1.04926e+06,'J/mol'), E0=(173468,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0885800887239561, var=2.933633025269101, Tref=1000.0, N=31, data_mean=0.0, correlation='Root_1R!H->C',), comment="""BM rule fitted to 31 training reactions at node Root_1R!H->C - Total Standard Deviation in ln(k): 3.65624353954917"""), + label = "Root_4R!H->C", + kinetics = ArrheniusBM(A=(2.60995e+12,'s^-1'), n=-0.232363, w0=(1.11255e+06,'J/mol'), E0=(171058,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.08178908396205459, var=5.664309242707326, Tref=1000.0, N=65, data_mean=0.0, correlation='Root_4R!H->C',), comment="""BM rule fitted to 65 training reactions at node Root_4R!H->C + Total Standard Deviation in ln(k): 4.976731471406514"""), rank = 11, - shortDesc = """BM rule fitted to 31 training reactions at node Root_1R!H->C -Total Standard Deviation in ln(k): 3.65624353954917""", + shortDesc = """BM rule fitted to 65 training reactions at node Root_4R!H->C +Total Standard Deviation in ln(k): 4.976731471406514""", longDesc = """ -BM rule fitted to 31 training reactions at node Root_1R!H->C -Total Standard Deviation in ln(k): 3.65624353954917 +BM rule fitted to 65 training reactions at node Root_4R!H->C +Total Standard Deviation in ln(k): 4.976731471406514 """, ) entry( index = 3, - label = "Root_N-1R!H->C", - kinetics = ArrheniusBM(A=(2.51696e+11,'s^-1'), n=0.0936269, w0=(1.16612e+06,'J/mol'), E0=(153183,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.03495653711814081, var=24.398290288554755, Tref=1000.0, N=36, data_mean=0.0, correlation='Root_N-1R!H->C',), comment="""BM rule fitted to 36 training reactions at node Root_N-1R!H->C - Total Standard Deviation in ln(k): 9.990144333888548"""), + label = "Root_N-4R!H->C", + kinetics = ArrheniusBM(A=(2.46545e+14,'s^-1'), n=0.20628, w0=(1.0836e+06,'J/mol'), E0=(30025.7,'J/mol'), Tmin=(300,'K'), Tmax=(3000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 36 training reactions at node Root_N-1R!H->C -Total Standard Deviation in ln(k): 9.990144333888548""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 36 training reactions at node Root_N-1R!H->C -Total Standard Deviation in ln(k): 9.990144333888548 +BM rule fitted to 1 training reactions at node Root_N-4R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 4, - label = "Root_1R!H->C_2R!H->C", - kinetics = ArrheniusBM(A=(5.60991e+11,'s^-1'), n=-0.0273666, w0=(1.0543e+06,'J/mol'), E0=(171027,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.08769201295031893, var=2.499675655451367, Tref=1000.0, N=27, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C',), comment="""BM rule fitted to 27 training reactions at node Root_1R!H->C_2R!H->C - Total Standard Deviation in ln(k): 3.3898905398944907"""), + label = "Root_4R!H->C_1R!H->O", + kinetics = ArrheniusBM(A=(9.88064e+10,'s^-1'), n=0.145534, w0=(1.17025e+06,'J/mol'), E0=(162131,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.08910027457046228, var=12.875945198171234, Tref=1000.0, N=34, data_mean=0.0, correlation='Root_4R!H->C_1R!H->O',), comment="""BM rule fitted to 34 training reactions at node Root_4R!H->C_1R!H->O + Total Standard Deviation in ln(k): 7.417474409373551"""), rank = 11, - shortDesc = """BM rule fitted to 27 training reactions at node Root_1R!H->C_2R!H->C -Total Standard Deviation in ln(k): 3.3898905398944907""", + shortDesc = """BM rule fitted to 34 training reactions at node Root_4R!H->C_1R!H->O +Total Standard Deviation in ln(k): 7.417474409373551""", longDesc = """ -BM rule fitted to 27 training reactions at node Root_1R!H->C_2R!H->C -Total Standard Deviation in ln(k): 3.3898905398944907 +BM rule fitted to 34 training reactions at node Root_4R!H->C_1R!H->O +Total Standard Deviation in ln(k): 7.417474409373551 """, ) entry( index = 5, - label = "Root_1R!H->C_N-2R!H->C", - kinetics = ArrheniusBM(A=(2.0937e+10,'s^-1'), n=0.830793, w0=(1.01525e+06,'J/mol'), E0=(222264,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=3.600131383473395, var=38.10179994091674, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_1R!H->C_N-2R!H->C',), comment="""BM rule fitted to 4 training reactions at node Root_1R!H->C_N-2R!H->C - Total Standard Deviation in ln(k): 21.42011538066948"""), + label = "Root_4R!H->C_N-1R!H->O", + kinetics = ArrheniusBM(A=(1.75937e+14,'s^-1'), n=-0.752182, w0=(1.04926e+06,'J/mol'), E0=(177823,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.09940869752124652, var=3.0101612294936864, Tref=1000.0, N=31, data_mean=0.0, correlation='Root_4R!H->C_N-1R!H->O',), comment="""BM rule fitted to 31 training reactions at node Root_4R!H->C_N-1R!H->O + Total Standard Deviation in ln(k): 3.72794911351602"""), rank = 11, - shortDesc = """BM rule fitted to 4 training reactions at node Root_1R!H->C_N-2R!H->C -Total Standard Deviation in ln(k): 21.42011538066948""", + shortDesc = """BM rule fitted to 31 training reactions at node Root_4R!H->C_N-1R!H->O +Total Standard Deviation in ln(k): 3.72794911351602""", longDesc = """ -BM rule fitted to 4 training reactions at node Root_1R!H->C_N-2R!H->C -Total Standard Deviation in ln(k): 21.42011538066948 +BM rule fitted to 31 training reactions at node Root_4R!H->C_N-1R!H->O +Total Standard Deviation in ln(k): 3.72794911351602 """, ) entry( index = 6, - label = "Root_N-1R!H->C_Ext-2R!H-R", - kinetics = ArrheniusBM(A=(4.59138e+06,'s^-1'), n=1.59388, w0=(1.17869e+06,'J/mol'), E0=(147231,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.21962150556401386, var=2.9313754415001467, Tref=1000.0, N=18, data_mean=0.0, correlation='Root_N-1R!H->C_Ext-2R!H-R',), comment="""BM rule fitted to 18 training reactions at node Root_N-1R!H->C_Ext-2R!H-R - Total Standard Deviation in ln(k): 3.984171878119655"""), + label = "Root_4R!H->C_1R!H->O_Ext-2R!H-R", + kinetics = ArrheniusBM(A=(1.39379e+10,'s^-1'), n=0.636141, w0=(1.183e+06,'J/mol'), E0=(153232,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.08208416277232389, var=3.1024985670630194, Tref=1000.0, N=17, data_mean=0.0, correlation='Root_4R!H->C_1R!H->O_Ext-2R!H-R',), comment="""BM rule fitted to 17 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R + Total Standard Deviation in ln(k): 3.7373641153678494"""), rank = 11, - shortDesc = """BM rule fitted to 18 training reactions at node Root_N-1R!H->C_Ext-2R!H-R -Total Standard Deviation in ln(k): 3.984171878119655""", + shortDesc = """BM rule fitted to 17 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R +Total Standard Deviation in ln(k): 3.7373641153678494""", longDesc = """ -BM rule fitted to 18 training reactions at node Root_N-1R!H->C_Ext-2R!H-R -Total Standard Deviation in ln(k): 3.984171878119655 +BM rule fitted to 17 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R +Total Standard Deviation in ln(k): 3.7373641153678494 """, ) entry( index = 7, - label = "Root_N-1R!H->C_1BrClFINOPSSi->N", - kinetics = ArrheniusBM(A=(9.54463e+09,'s^-1'), n=0.829688, w0=(1.0865e+06,'J/mol'), E0=(100226,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_1BrClFINOPSSi->N',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->N - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_4R!H->C_1R!H->O_3R!H-inRing", + kinetics = ArrheniusBM(A=(7.51733e+12,'s^-1'), n=-0.801522, w0=(1.0245e+06,'J/mol'), E0=(143090,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.010065863716581231, var=81.8360764684643, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_4R!H->C_1R!H->O_3R!H-inRing',), comment="""BM rule fitted to 2 training reactions at node Root_4R!H->C_1R!H->O_3R!H-inRing + Total Standard Deviation in ln(k): 18.160785079462567"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->N -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_4R!H->C_1R!H->O_3R!H-inRing +Total Standard Deviation in ln(k): 18.160785079462567""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->N -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_4R!H->C_1R!H->O_3R!H-inRing +Total Standard Deviation in ln(k): 18.160785079462567 """, ) entry( index = 8, - label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N", - kinetics = ArrheniusBM(A=(6.16445e+10,'s^-1'), n=0.126877, w0=(1.1575e+06,'J/mol'), E0=(162948,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.10956172353909022, var=13.764781872707946, Tref=1000.0, N=17, data_mean=0.0, correlation='Root_N-1R!H->C_N-1BrClFINOPSSi->N',), comment="""BM rule fitted to 17 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N - Total Standard Deviation in ln(k): 7.71303207558061"""), + label = "Root_4R!H->C_1R!H->O_N-3R!H-inRing", + kinetics = ArrheniusBM(A=(3.80526e+09,'s^-1'), n=0.557473, w0=(1.17523e+06,'J/mol'), E0=(167509,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.06985395151529518, var=15.195398944716686, Tref=1000.0, N=15, data_mean=0.0, correlation='Root_4R!H->C_1R!H->O_N-3R!H-inRing',), comment="""BM rule fitted to 15 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing + Total Standard Deviation in ln(k): 7.99022561771435"""), rank = 11, - shortDesc = """BM rule fitted to 17 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N -Total Standard Deviation in ln(k): 7.71303207558061""", + shortDesc = """BM rule fitted to 15 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing +Total Standard Deviation in ln(k): 7.99022561771435""", longDesc = """ -BM rule fitted to 17 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N -Total Standard Deviation in ln(k): 7.71303207558061 +BM rule fitted to 15 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing +Total Standard Deviation in ln(k): 7.99022561771435 """, ) entry( index = 9, - label = "Root_1R!H->C_2R!H->C_Ext-1C-R", - kinetics = ArrheniusBM(A=(1.50265e+10,'s^-1'), n=0.582016, w0=(1.0845e+06,'J/mol'), E0=(171532,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.07578885385627057, var=2.175429915116852, Tref=1000.0, N=15, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_Ext-1C-R',), comment="""BM rule fitted to 15 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R - Total Standard Deviation in ln(k): 3.147275918033949"""), + label = "Root_4R!H->C_N-1R!H->O_2R!H->C", + kinetics = ArrheniusBM(A=(1.13654e+14,'s^-1'), n=-0.713755, w0=(1.0543e+06,'J/mol'), E0=(175246,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.09769887345958214, var=2.5615805550933186, Tref=1000.0, N=27, data_mean=0.0, correlation='Root_4R!H->C_N-1R!H->O_2R!H->C',), comment="""BM rule fitted to 27 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C + Total Standard Deviation in ln(k): 3.454040713171818"""), rank = 11, - shortDesc = """BM rule fitted to 15 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R -Total Standard Deviation in ln(k): 3.147275918033949""", + shortDesc = """BM rule fitted to 27 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C +Total Standard Deviation in ln(k): 3.454040713171818""", longDesc = """ -BM rule fitted to 15 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R -Total Standard Deviation in ln(k): 3.147275918033949 +BM rule fitted to 27 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C +Total Standard Deviation in ln(k): 3.454040713171818 """, ) entry( index = 10, - label = "Root_1R!H->C_2R!H->C_5R!H->C", - kinetics = ArrheniusBM(A=(2.14192e+15,'s^-1'), n=-1.36604, w0=(968000,'J/mol'), E0=(168571,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.07722342872883733, var=3.2717649671082105, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_5R!H->C',), comment="""BM rule fitted to 7 training reactions at node Root_1R!H->C_2R!H->C_5R!H->C - Total Standard Deviation in ln(k): 3.820197694621681"""), + label = "Root_4R!H->C_N-1R!H->O_N-2R!H->C", + kinetics = ArrheniusBM(A=(4.66324e+09,'s^-1'), n=1.0266, w0=(1.01525e+06,'J/mol'), E0=(221067,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=3.6261064540329477, var=38.372409117272156, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_4R!H->C_N-1R!H->O_N-2R!H->C',), comment="""BM rule fitted to 4 training reactions at node Root_4R!H->C_N-1R!H->O_N-2R!H->C + Total Standard Deviation in ln(k): 21.529245342658523"""), rank = 11, - shortDesc = """BM rule fitted to 7 training reactions at node Root_1R!H->C_2R!H->C_5R!H->C -Total Standard Deviation in ln(k): 3.820197694621681""", + shortDesc = """BM rule fitted to 4 training reactions at node Root_4R!H->C_N-1R!H->O_N-2R!H->C +Total Standard Deviation in ln(k): 21.529245342658523""", longDesc = """ -BM rule fitted to 7 training reactions at node Root_1R!H->C_2R!H->C_5R!H->C -Total Standard Deviation in ln(k): 3.820197694621681 +BM rule fitted to 4 training reactions at node Root_4R!H->C_N-1R!H->O_N-2R!H->C +Total Standard Deviation in ln(k): 21.529245342658523 """, ) entry( index = 11, - label = "Root_1R!H->C_2R!H->C_N-5R!H->C", - kinetics = ArrheniusBM(A=(5.31421e+08,'s^-1'), n=0.798496, w0=(1.0845e+06,'J/mol'), E0=(166008,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.06646347756542345, var=3.684389843138008, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_N-5R!H->C',), comment="""BM rule fitted to 5 training reactions at node Root_1R!H->C_2R!H->C_N-5R!H->C - Total Standard Deviation in ln(k): 4.015035432311303"""), + label = "Root_4R!H->C_1R!H->O_Ext-2R!H-R_Ext-2R!H-R", + kinetics = ArrheniusBM(A=(7.3023e+08,'s^-1'), n=0.995367, w0=(1.183e+06,'J/mol'), E0=(138104,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.9718999545224009, var=2.144363497198564, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_4R!H->C_1R!H->O_Ext-2R!H-R_Ext-2R!H-R',), comment="""BM rule fitted to 4 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_Ext-2R!H-R + Total Standard Deviation in ln(k): 5.37762263812869"""), rank = 11, - shortDesc = """BM rule fitted to 5 training reactions at node Root_1R!H->C_2R!H->C_N-5R!H->C -Total Standard Deviation in ln(k): 4.015035432311303""", + shortDesc = """BM rule fitted to 4 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_Ext-2R!H-R +Total Standard Deviation in ln(k): 5.37762263812869""", longDesc = """ -BM rule fitted to 5 training reactions at node Root_1R!H->C_2R!H->C_N-5R!H->C -Total Standard Deviation in ln(k): 4.015035432311303 +BM rule fitted to 4 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_Ext-2R!H-R +Total Standard Deviation in ln(k): 5.37762263812869 """, ) entry( index = 12, - label = "Root_1R!H->C_N-2R!H->C_Ext-1C-R", - kinetics = ArrheniusBM(A=(2.8e+12,'s^-1'), n=0, w0=(1.0665e+06,'J/mol'), E0=(218338,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_N-2R!H->C_Ext-1C-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_N-2R!H->C_Ext-1C-R + label = "Root_4R!H->C_1R!H->O_Ext-2R!H-R_7R!H->O", + kinetics = ArrheniusBM(A=(6.63512e+11,'s^-1'), n=0, w0=(1.183e+06,'J/mol'), E0=(94204,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_1R!H->O_Ext-2R!H-R_7R!H->O',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_7R!H->O Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_N-2R!H->C_Ext-1C-R + shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_7R!H->O Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R!H->C_N-2R!H->C_Ext-1C-R +BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_7R!H->O Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 13, - label = "Root_1R!H->C_N-2R!H->C_2NOS->S", - kinetics = ArrheniusBM(A=(5.6608e+10,'s^-1'), n=0, w0=(953500,'J/mol'), E0=(119669,'J/mol'), Tmin=(588,'K'), Tmax=(691,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_N-2R!H->C_2NOS->S',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_N-2R!H->C_2NOS->S - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O", + kinetics = ArrheniusBM(A=(6.01187e+09,'s^-1'), n=0.754214, w0=(1.183e+06,'J/mol'), E0=(159151,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.09510808833121338, var=0.3875877265781486, Tref=1000.0, N=12, data_mean=0.0, correlation='Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O',), comment="""BM rule fitted to 12 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O + Total Standard Deviation in ln(k): 1.4870438207877734"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_N-2R!H->C_2NOS->S -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 12 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O +Total Standard Deviation in ln(k): 1.4870438207877734""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R!H->C_N-2R!H->C_2NOS->S -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 12 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O +Total Standard Deviation in ln(k): 1.4870438207877734 """, ) entry( index = 14, - label = "Root_1R!H->C_N-2R!H->C_N-2NOS->S", - kinetics = ArrheniusBM(A=(1.18273e+11,'s^-1'), n=-0.16585, w0=(1.0205e+06,'J/mol'), E0=(160293,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.001642907944431047, var=4.049121298193099, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_N-2R!H->C_N-2NOS->S',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_N-2R!H->C_N-2NOS->S - Total Standard Deviation in ln(k): 4.03814174042697"""), + label = "Root_4R!H->C_1R!H->O_3R!H-inRing_Ext-4C-R", + kinetics = ArrheniusBM(A=(550000,'s^-1'), n=0.9, w0=(1.0245e+06,'J/mol'), E0=(131295,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_1R!H->O_3R!H-inRing_Ext-4C-R',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_3R!H-inRing_Ext-4C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_N-2R!H->C_N-2NOS->S -Total Standard Deviation in ln(k): 4.03814174042697""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_3R!H-inRing_Ext-4C-R +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_1R!H->C_N-2R!H->C_N-2NOS->S -Total Standard Deviation in ln(k): 4.03814174042697 +BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_3R!H-inRing_Ext-4C-R +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 15, - label = "Root_N-1R!H->C_Ext-2R!H-R_1BrClFINOPSSi->N", - kinetics = ArrheniusBM(A=(1.93151e+06,'s^-1'), n=1.81611, w0=(1.1055e+06,'J/mol'), E0=(159124,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_Ext-2R!H-R_1BrClFINOPSSi->N',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_1BrClFINOPSSi->N - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R", + kinetics = ArrheniusBM(A=(8.70358e+06,'s^-1'), n=1.58277, w0=(1.183e+06,'J/mol'), E0=(173228,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.03155295581004311, var=0.24981443779741802, Tref=1000.0, N=9, data_mean=0.0, correlation='Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R',), comment="""BM rule fitted to 9 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R + Total Standard Deviation in ln(k): 1.0812742500274948"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_1BrClFINOPSSi->N -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 9 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R +Total Standard Deviation in ln(k): 1.0812742500274948""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_1BrClFINOPSSi->N -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 9 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R +Total Standard Deviation in ln(k): 1.0812742500274948 """, ) entry( index = 16, - label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N", - kinetics = ArrheniusBM(A=(3.62979e+09,'s^-1'), n=0.813364, w0=(1.183e+06,'J/mol'), E0=(152248,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.07834185115310821, var=3.1028790984589047, Tref=1000.0, N=17, data_mean=0.0, correlation='Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N',), comment="""BM rule fitted to 17 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N - Total Standard Deviation in ln(k): 3.728177867462698"""), + label = "Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-3R!H-R", + kinetics = ArrheniusBM(A=(3.70672e+11,'s^-1'), n=-0.237439, w0=(1.183e+06,'J/mol'), E0=(161695,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.004913256994020603, var=47.85043960098877, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-3R!H-R',), comment="""BM rule fitted to 4 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-3R!H-R + Total Standard Deviation in ln(k): 13.879901731532712"""), rank = 11, - shortDesc = """BM rule fitted to 17 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N -Total Standard Deviation in ln(k): 3.728177867462698""", + shortDesc = """BM rule fitted to 4 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-3R!H-R +Total Standard Deviation in ln(k): 13.879901731532712""", longDesc = """ -BM rule fitted to 17 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N -Total Standard Deviation in ln(k): 3.728177867462698 +BM rule fitted to 4 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-3R!H-R +Total Standard Deviation in ln(k): 13.879901731532712 """, ) entry( index = 17, - label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_3R!H-inRing", - kinetics = ArrheniusBM(A=(1.93725e+10,'s^-1'), n=-0.00164902, w0=(1.0245e+06,'J/mol'), E0=(139223,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.010065863716581231, var=81.8360764684643, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R!H->C_N-1BrClFINOPSSi->N_3R!H-inRing',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_3R!H-inRing - Total Standard Deviation in ln(k): 18.160785079462567"""), + label = "Root_4R!H->C_1R!H->O_N-3R!H-inRing_5R!H->O", + kinetics = ArrheniusBM(A=(3.96667e+10,'s^-1'), n=0.59, w0=(1.183e+06,'J/mol'), E0=(179850,'J/mol'), Tmin=(500,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_1R!H->O_N-3R!H-inRing_5R!H->O',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_5R!H->O + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_3R!H-inRing -Total Standard Deviation in ln(k): 18.160785079462567""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_5R!H->O +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_3R!H-inRing -Total Standard Deviation in ln(k): 18.160785079462567 +BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_5R!H->O +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 18, - label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing", - kinetics = ArrheniusBM(A=(5.0377e+09,'s^-1'), n=0.503998, w0=(1.17523e+06,'J/mol'), E0=(165380,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.07023301752382041, var=14.693850144505003, Tref=1000.0, N=15, data_mean=0.0, correlation='Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing',), comment="""BM rule fitted to 15 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing - Total Standard Deviation in ln(k): 7.861127261438902"""), + label = "Root_4R!H->C_1R!H->O_N-3R!H-inRing_N-5R!H->O", + kinetics = ArrheniusBM(A=(3.33333e+07,'s^-1'), n=1.2, w0=(1.0665e+06,'J/mol'), E0=(177017,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_1R!H->O_N-3R!H-inRing_N-5R!H->O',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_N-5R!H->O + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 15 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing -Total Standard Deviation in ln(k): 7.861127261438902""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_N-5R!H->O +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 15 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing -Total Standard Deviation in ln(k): 7.861127261438902 +BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_N-5R!H->O +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 19, - label = "Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N", - kinetics = ArrheniusBM(A=(1.06632e+07,'s^-1'), n=1.54494, w0=(1.0845e+06,'J/mol'), E0=(175232,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.03160873187820852, var=1.3512789532393483, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N',), comment="""BM rule fitted to 5 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N - Total Standard Deviation in ln(k): 2.409813687361464"""), + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R", + kinetics = ArrheniusBM(A=(4.46401e+12,'s^-1'), n=-0.158593, w0=(1.0845e+06,'J/mol'), E0=(176009,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.09120822726898409, var=2.288308081150335, Tref=1000.0, N=15, data_mean=0.0, correlation='Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R',), comment="""BM rule fitted to 15 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R + Total Standard Deviation in ln(k): 3.2617601570296633"""), rank = 11, - shortDesc = """BM rule fitted to 5 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N -Total Standard Deviation in ln(k): 2.409813687361464""", + shortDesc = """BM rule fitted to 15 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R +Total Standard Deviation in ln(k): 3.2617601570296633""", longDesc = """ -BM rule fitted to 5 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N -Total Standard Deviation in ln(k): 2.409813687361464 +BM rule fitted to 15 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R +Total Standard Deviation in ln(k): 3.2617601570296633 """, ) entry( index = 20, - label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N", - kinetics = ArrheniusBM(A=(2.11272e+10,'s^-1'), n=0.508892, w0=(1.0845e+06,'J/mol'), E0=(165988,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.05946298457203635, var=2.1502413853175404, Tref=1000.0, N=10, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N',), comment="""BM rule fitted to 10 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N - Total Standard Deviation in ln(k): 3.0890881384700166"""), + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O", + kinetics = ArrheniusBM(A=(3.94505e+09,'s^-1'), n=0.601596, w0=(1.0845e+06,'J/mol'), E0=(169425,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.07591793873856303, var=4.052420941329839, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O',), comment="""BM rule fitted to 5 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O + Total Standard Deviation in ln(k): 4.226405752097705"""), rank = 11, - shortDesc = """BM rule fitted to 10 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N -Total Standard Deviation in ln(k): 3.0890881384700166""", + shortDesc = """BM rule fitted to 5 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O +Total Standard Deviation in ln(k): 4.226405752097705""", longDesc = """ -BM rule fitted to 10 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N -Total Standard Deviation in ln(k): 3.0890881384700166 +BM rule fitted to 5 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O +Total Standard Deviation in ln(k): 4.226405752097705 """, ) entry( index = 21, - label = "Root_1R!H->C_2R!H->C_5R!H->C_Ext-4R!H-R", - kinetics = ArrheniusBM(A=(4.48935e+16,'s^-1'), n=-1.81548, w0=(968000,'J/mol'), E0=(163551,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.10791093733813462, var=3.878221135229738, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_5R!H->C_Ext-4R!H-R',), comment="""BM rule fitted to 5 training reactions at node Root_1R!H->C_2R!H->C_5R!H->C_Ext-4R!H-R - Total Standard Deviation in ln(k): 4.21909782627248"""), + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O", + kinetics = ArrheniusBM(A=(1.32284e+18,'s^-1'), n=-2.21337, w0=(968000,'J/mol'), E0=(173278,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.09274224034300145, var=3.2786817472081715, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O',), comment="""BM rule fitted to 7 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O + Total Standard Deviation in ln(k): 3.8630206695740643"""), rank = 11, - shortDesc = """BM rule fitted to 5 training reactions at node Root_1R!H->C_2R!H->C_5R!H->C_Ext-4R!H-R -Total Standard Deviation in ln(k): 4.21909782627248""", + shortDesc = """BM rule fitted to 7 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O +Total Standard Deviation in ln(k): 3.8630206695740643""", longDesc = """ -BM rule fitted to 5 training reactions at node Root_1R!H->C_2R!H->C_5R!H->C_Ext-4R!H-R -Total Standard Deviation in ln(k): 4.21909782627248 +BM rule fitted to 7 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O +Total Standard Deviation in ln(k): 3.8630206695740643 """, ) entry( index = 22, - label = "Root_1R!H->C_2R!H->C_5R!H->C_Ext-5C-R", - kinetics = ArrheniusBM(A=(3.23333e+11,'s^-1'), n=0, w0=(968000,'J/mol'), E0=(182946,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_5R!H->C_Ext-5C-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_5R!H->C_Ext-5C-R + label = "Root_4R!H->C_N-1R!H->O_N-2R!H->C_Ext-1C-R", + kinetics = ArrheniusBM(A=(2.8e+12,'s^-1'), n=0, w0=(1.0665e+06,'J/mol'), E0=(218338,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_N-1R!H->O_N-2R!H->C_Ext-1C-R',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_N-2R!H->C_Ext-1C-R Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_5R!H->C_Ext-5C-R + shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_N-2R!H->C_Ext-1C-R Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_5R!H->C_Ext-5C-R +BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_N-2R!H->C_Ext-1C-R Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 23, - label = "Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-2C-R", - kinetics = ArrheniusBM(A=(7.01606e+09,'s^-1'), n=0.528417, w0=(1.0845e+06,'J/mol'), E0=(162089,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.0004170773678849364, var=7.571252332200875, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-2C-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-2C-R - Total Standard Deviation in ln(k): 5.517258674761662"""), + label = "Root_4R!H->C_N-1R!H->O_N-2R!H->C_2NOS->S", + kinetics = ArrheniusBM(A=(5.6608e+10,'s^-1'), n=0, w0=(953500,'J/mol'), E0=(119669,'J/mol'), Tmin=(588,'K'), Tmax=(691,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_N-1R!H->O_N-2R!H->C_2NOS->S',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_N-2R!H->C_2NOS->S + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-2C-R -Total Standard Deviation in ln(k): 5.517258674761662""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_N-2R!H->C_2NOS->S +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-2C-R -Total Standard Deviation in ln(k): 5.517258674761662 +BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_N-2R!H->C_2NOS->S +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 24, - label = "Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-4R!H-R", - kinetics = ArrheniusBM(A=(3.72448e+06,'s^-1'), n=1.38418, w0=(1.0845e+06,'J/mol'), E0=(169437,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.023226627232403933, var=4.996815442657889, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-4R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-4R!H-R - Total Standard Deviation in ln(k): 4.539654493299976"""), + label = "Root_4R!H->C_N-1R!H->O_N-2R!H->C_N-2NOS->S", + kinetics = ArrheniusBM(A=(3.11827e+11,'s^-1'), n=-0.293682, w0=(1.0205e+06,'J/mol'), E0=(160991,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.001642907944431047, var=4.049121298193099, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_4R!H->C_N-1R!H->O_N-2R!H->C_N-2NOS->S',), comment="""BM rule fitted to 2 training reactions at node Root_4R!H->C_N-1R!H->O_N-2R!H->C_N-2NOS->S + Total Standard Deviation in ln(k): 4.03814174042697"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-4R!H-R -Total Standard Deviation in ln(k): 4.539654493299976""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_4R!H->C_N-1R!H->O_N-2R!H->C_N-2NOS->S +Total Standard Deviation in ln(k): 4.03814174042697""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-4R!H-R -Total Standard Deviation in ln(k): 4.539654493299976 +BM rule fitted to 2 training reactions at node Root_4R!H->C_N-1R!H->O_N-2R!H->C_N-2NOS->S +Total Standard Deviation in ln(k): 4.03814174042697 """, ) entry( index = 25, - label = "Root_1R!H->C_N-2R!H->C_N-2NOS->S_2NO->N", - kinetics = ArrheniusBM(A=(7.8141e+10,'s^-1'), n=0, w0=(974500,'J/mol'), E0=(160561,'J/mol'), Tmin=(602,'K'), Tmax=(694,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_N-2R!H->C_N-2NOS->S_2NO->N',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_N-2R!H->C_N-2NOS->S_2NO->N + label = "Root_4R!H->C_1R!H->O_Ext-2R!H-R_Ext-2R!H-R_Ext-4C-R", + kinetics = ArrheniusBM(A=(4.45626e+12,'s^-1'), n=0, w0=(1.183e+06,'J/mol'), E0=(142579,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_1R!H->O_Ext-2R!H-R_Ext-2R!H-R_Ext-4C-R',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_Ext-2R!H-R_Ext-4C-R Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_N-2R!H->C_N-2NOS->S_2NO->N + shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_Ext-2R!H-R_Ext-4C-R Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R!H->C_N-2R!H->C_N-2NOS->S_2NO->N +BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_Ext-2R!H-R_Ext-4C-R Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 26, - label = "Root_1R!H->C_N-2R!H->C_N-2NOS->S_N-2NO->N", - kinetics = ArrheniusBM(A=(4.1009e+10,'s^-1'), n=0, w0=(1.0665e+06,'J/mol'), E0=(167048,'J/mol'), Tmin=(725,'K'), Tmax=(810,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_N-2R!H->C_N-2NOS->S_N-2NO->N',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_N-2R!H->C_N-2NOS->S_N-2NO->N - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_4R!H->C_1R!H->O_Ext-2R!H-R_Ext-2R!H-R_Ext-3R!H-R", + kinetics = ArrheniusBM(A=(7.82163e+08,'s^-1'), n=0.989298, w0=(1.183e+06,'J/mol'), E0=(138899,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.9397855924827363, var=2.0052075611816607, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_4R!H->C_1R!H->O_Ext-2R!H-R_Ext-2R!H-R_Ext-3R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_Ext-2R!H-R_Ext-3R!H-R + Total Standard Deviation in ln(k): 5.200082488575585"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_N-2R!H->C_N-2NOS->S_N-2NO->N -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_Ext-2R!H-R_Ext-3R!H-R +Total Standard Deviation in ln(k): 5.200082488575585""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R!H->C_N-2R!H->C_N-2NOS->S_N-2NO->N -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_Ext-2R!H-R_Ext-3R!H-R +Total Standard Deviation in ln(k): 5.200082488575585 """, ) entry( index = 27, - label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_Ext-2R!H-R", - kinetics = ArrheniusBM(A=(5.585e+08,'s^-1'), n=1.03057, w0=(1.183e+06,'J/mol'), E0=(137902,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.9849605138850569, var=2.175969446453559, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_Ext-2R!H-R',), comment="""BM rule fitted to 4 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_Ext-2R!H-R - Total Standard Deviation in ln(k): 5.431993466301682"""), + label = "Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R", + kinetics = ArrheniusBM(A=(8.60672e+08,'s^-1'), n=0.975858, w0=(1.183e+06,'J/mol'), E0=(154165,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.8106532067876975, var=2.4765646750760326, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R',), comment="""BM rule fitted to 7 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R + Total Standard Deviation in ln(k): 5.191689703536848"""), rank = 11, - shortDesc = """BM rule fitted to 4 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_Ext-2R!H-R -Total Standard Deviation in ln(k): 5.431993466301682""", + shortDesc = """BM rule fitted to 7 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R +Total Standard Deviation in ln(k): 5.191689703536848""", longDesc = """ -BM rule fitted to 4 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_Ext-2R!H-R -Total Standard Deviation in ln(k): 5.431993466301682 +BM rule fitted to 7 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R +Total Standard Deviation in ln(k): 5.191689703536848 """, ) entry( index = 28, - label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C", - kinetics = ArrheniusBM(A=(2.72971e+09,'s^-1'), n=0.858007, w0=(1.183e+06,'J/mol'), E0=(158565,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.09327428286217945, var=0.3885302816570969, Tref=1000.0, N=12, data_mean=0.0, correlation='Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C',), comment="""BM rule fitted to 12 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C - Total Standard Deviation in ln(k): 1.4839529178212068"""), + label = "Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-4C-R", + kinetics = ArrheniusBM(A=(2.09881e+10,'s^-1'), n=0.632458, w0=(1.183e+06,'J/mol'), E0=(164532,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.1408693790180404, var=0.053707762569230044, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-4C-R',), comment="""BM rule fitted to 3 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-4C-R + Total Standard Deviation in ln(k): 0.8185392202824676"""), rank = 11, - shortDesc = """BM rule fitted to 12 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C -Total Standard Deviation in ln(k): 1.4839529178212068""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-4C-R +Total Standard Deviation in ln(k): 0.8185392202824676""", longDesc = """ -BM rule fitted to 12 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C -Total Standard Deviation in ln(k): 1.4839529178212068 +BM rule fitted to 3 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-4C-R +Total Standard Deviation in ln(k): 0.8185392202824676 """, ) entry( index = 29, - label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_N-7R!H->C", - kinetics = ArrheniusBM(A=(6.63512e+11,'s^-1'), n=0, w0=(1.183e+06,'J/mol'), E0=(94204,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_N-7R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_N-7R!H->C + label = "Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-3R!H-R", + kinetics = ArrheniusBM(A=(1.32388e+12,'s^-1'), n=0, w0=(1.183e+06,'J/mol'), E0=(156130,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-3R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-3R!H-R Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_N-7R!H->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-3R!H-R Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_N-7R!H->C +BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-3R!H-R Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 30, - label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_3R!H-inRing_Ext-4R!H-R", - kinetics = ArrheniusBM(A=(550000,'s^-1'), n=0.9, w0=(1.0245e+06,'J/mol'), E0=(131295,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_N-1BrClFINOPSSi->N_3R!H-inRing_Ext-4R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_3R!H-inRing_Ext-4R!H-R - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C", + kinetics = ArrheniusBM(A=(4.72908e+06,'s^-1'), n=1.66491, w0=(1.183e+06,'J/mol'), E0=(172562,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.062098384893677284, var=0.15842678504256216, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C',), comment="""BM rule fitted to 7 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C + Total Standard Deviation in ln(k): 0.9539680358266616"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_3R!H-inRing_Ext-4R!H-R -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 7 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C +Total Standard Deviation in ln(k): 0.9539680358266616""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_3R!H-inRing_Ext-4R!H-R -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 7 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C +Total Standard Deviation in ln(k): 0.9539680358266616 """, ) entry( index = 31, - label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R", - kinetics = ArrheniusBM(A=(4.97792e+06,'s^-1'), n=1.65745, w0=(1.183e+06,'J/mol'), E0=(173053,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.015698585890881855, var=0.33104774169034074, Tref=1000.0, N=9, data_mean=0.0, correlation='Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R',), comment="""BM rule fitted to 9 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R - Total Standard Deviation in ln(k): 1.192903060789605"""), + label = "Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_N-7R!H->C", + kinetics = ArrheniusBM(A=(4.24828e+14,'s^-1'), n=-0.820293, w0=(1.183e+06,'J/mol'), E0=(193063,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0018304600500318844, var=4.827869185588401, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_N-7R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_N-7R!H->C + Total Standard Deviation in ln(k): 4.4094857873895865"""), rank = 11, - shortDesc = """BM rule fitted to 9 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R -Total Standard Deviation in ln(k): 1.192903060789605""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_N-7R!H->C +Total Standard Deviation in ln(k): 4.4094857873895865""", longDesc = """ -BM rule fitted to 9 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R -Total Standard Deviation in ln(k): 1.192903060789605 +BM rule fitted to 2 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_N-7R!H->C +Total Standard Deviation in ln(k): 4.4094857873895865 """, ) entry( index = 32, - label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-3R!H-R", - kinetics = ArrheniusBM(A=(2.86778e+11,'s^-1'), n=-0.20998, w0=(1.183e+06,'J/mol'), E0=(161018,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.007000260714869858, var=47.42592109938536, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-3R!H-R',), comment="""BM rule fitted to 4 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-3R!H-R - Total Standard Deviation in ln(k): 13.82349346766583"""), + label = "Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-3R!H-R_7R!H->C", + kinetics = ArrheniusBM(A=(6.72259e+12,'s^-1'), n=-0.0948649, w0=(1.183e+06,'J/mol'), E0=(172576,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.005388821963453984, var=0.5959934247797803, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-3R!H-R_7R!H->C',), comment="""BM rule fitted to 3 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-3R!H-R_7R!H->C + Total Standard Deviation in ln(k): 1.5612074705444146"""), rank = 11, - shortDesc = """BM rule fitted to 4 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-3R!H-R -Total Standard Deviation in ln(k): 13.82349346766583""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-3R!H-R_7R!H->C +Total Standard Deviation in ln(k): 1.5612074705444146""", longDesc = """ -BM rule fitted to 4 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-3R!H-R -Total Standard Deviation in ln(k): 13.82349346766583 +BM rule fitted to 3 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-3R!H-R_7R!H->C +Total Standard Deviation in ln(k): 1.5612074705444146 """, ) entry( index = 33, - label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_5R!H->C", - kinetics = ArrheniusBM(A=(3.33333e+07,'s^-1'), n=1.2, w0=(1.0665e+06,'J/mol'), E0=(165825,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_5R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_5R!H->C + label = "Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-3R!H-R_N-7R!H->C", + kinetics = ArrheniusBM(A=(58002.5,'s^-1'), n=0.286, w0=(1.183e+06,'J/mol'), E0=(125561,'J/mol'), Tmin=(500,'K'), Tmax=(1300,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-3R!H-R_N-7R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-3R!H-R_N-7R!H->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_5R!H->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-3R!H-R_N-7R!H->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_5R!H->C +BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-3R!H-R_N-7R!H->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 34, - label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_N-5R!H->C", - kinetics = ArrheniusBM(A=(3.96667e+10,'s^-1'), n=0.59, w0=(1.183e+06,'J/mol'), E0=(179850,'J/mol'), Tmin=(500,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_N-5R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_N-5R!H->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N", + kinetics = ArrheniusBM(A=(1.03406e+08,'s^-1'), n=1.25673, w0=(1.0845e+06,'J/mol'), E0=(177221,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.03936086616282145, var=1.4404858450236613, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N',), comment="""BM rule fitted to 5 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N + Total Standard Deviation in ln(k): 2.5049845366985655"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_N-5R!H->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 5 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N +Total Standard Deviation in ln(k): 2.5049845366985655""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_N-5R!H->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 5 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N +Total Standard Deviation in ln(k): 2.5049845366985655 """, ) entry( index = 35, - label = "Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-4R!H-R", - kinetics = ArrheniusBM(A=(7.17483e+06,'s^-1'), n=1.66626, w0=(1.0845e+06,'J/mol'), E0=(184882,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.014692611028300074, var=6.989117524371048, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-4R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-4R!H-R - Total Standard Deviation in ln(k): 5.336822036500276"""), + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N", + kinetics = ArrheniusBM(A=(1.18527e+12,'s^-1'), n=-0.0115864, w0=(1.0845e+06,'J/mol'), E0=(169271,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0704975947618844, var=2.3195327210082453, Tref=1000.0, N=10, data_mean=0.0, correlation='Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N',), comment="""BM rule fitted to 10 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N + Total Standard Deviation in ln(k): 3.230343606944405"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-4R!H-R -Total Standard Deviation in ln(k): 5.336822036500276""", + shortDesc = """BM rule fitted to 10 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N +Total Standard Deviation in ln(k): 3.230343606944405""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-4R!H-R -Total Standard Deviation in ln(k): 5.336822036500276 +BM rule fitted to 10 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N +Total Standard Deviation in ln(k): 3.230343606944405 """, ) entry( index = 36, - label = "Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R", - kinetics = ArrheniusBM(A=(8.9437e+07,'s^-1'), n=1.20317, w0=(1.0845e+06,'J/mol'), E0=(168361,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=4.289085629588869e-05, var=0.0032978926118627083, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R - Total Standard Deviation in ln(k): 0.11523425074443258"""), + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O_Ext-2C-R", + kinetics = ArrheniusBM(A=(4.16228e+08,'s^-1'), n=0.988266, w0=(1.0845e+06,'J/mol'), E0=(162518,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0025626047091315556, var=9.251604624994211, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O_Ext-2C-R',), comment="""BM rule fitted to 2 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O_Ext-2C-R + Total Standard Deviation in ln(k): 6.104131234895419"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R -Total Standard Deviation in ln(k): 0.11523425074443258""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O_Ext-2C-R +Total Standard Deviation in ln(k): 6.104131234895419""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R -Total Standard Deviation in ln(k): 0.11523425074443258 +BM rule fitted to 2 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O_Ext-2C-R +Total Standard Deviation in ln(k): 6.104131234895419 """, ) entry( index = 37, - label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R", - kinetics = ArrheniusBM(A=(4.26489e+09,'s^-1'), n=0.721231, w0=(1.0845e+06,'J/mol'), E0=(173168,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.05463853673654339, var=3.498019671653633, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R',), comment="""BM rule fitted to 4 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R - Total Standard Deviation in ln(k): 3.8867374747822776"""), + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O_Ext-4C-R", + kinetics = ArrheniusBM(A=(7.24523e+06,'s^-1'), n=1.35008, w0=(1.0845e+06,'J/mol'), E0=(171424,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.024461205742499107, var=5.078314475822991, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O_Ext-4C-R',), comment="""BM rule fitted to 2 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O_Ext-4C-R + Total Standard Deviation in ln(k): 4.579154043078822"""), rank = 11, - shortDesc = """BM rule fitted to 4 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R -Total Standard Deviation in ln(k): 3.8867374747822776""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O_Ext-4C-R +Total Standard Deviation in ln(k): 4.579154043078822""", longDesc = """ -BM rule fitted to 4 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R -Total Standard Deviation in ln(k): 3.8867374747822776 +BM rule fitted to 2 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O_Ext-4C-R +Total Standard Deviation in ln(k): 4.579154043078822 """, ) entry( index = 38, - label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R", - kinetics = ArrheniusBM(A=(1.63884e+10,'s^-1'), n=0.553788, w0=(1.0845e+06,'J/mol'), E0=(159149,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0054573965212036946, var=1.5050092139275335, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R',), comment="""BM rule fitted to 4 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R - Total Standard Deviation in ln(k): 2.4730973283903155"""), + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O_Ext-4C-R", + kinetics = ArrheniusBM(A=(4.54601e+20,'s^-1'), n=-3.0326, w0=(968000,'J/mol'), E0=(170265,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.12749591170885038, var=3.8667020133400993, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O_Ext-4C-R',), comment="""BM rule fitted to 5 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O_Ext-4C-R + Total Standard Deviation in ln(k): 4.262438806876281"""), rank = 11, - shortDesc = """BM rule fitted to 4 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R -Total Standard Deviation in ln(k): 2.4730973283903155""", + shortDesc = """BM rule fitted to 5 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O_Ext-4C-R +Total Standard Deviation in ln(k): 4.262438806876281""", longDesc = """ -BM rule fitted to 4 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R -Total Standard Deviation in ln(k): 2.4730973283903155 +BM rule fitted to 5 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O_Ext-4C-R +Total Standard Deviation in ln(k): 4.262438806876281 """, ) entry( index = 39, - label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_7BrCClFIOPSSi->C", - kinetics = ArrheniusBM(A=(11.5839,'s^-1'), n=3.09547, w0=(1.0845e+06,'J/mol'), E0=(137668,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_7BrCClFIOPSSi->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_7BrCClFIOPSSi->C + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O_Ext-5C-R", + kinetics = ArrheniusBM(A=(3.23333e+11,'s^-1'), n=0, w0=(968000,'J/mol'), E0=(182946,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O_Ext-5C-R',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O_Ext-5C-R Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_7BrCClFIOPSSi->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O_Ext-5C-R Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_7BrCClFIOPSSi->C +BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O_Ext-5C-R Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 40, - label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_N-7BrCClFIOPSSi->C", - kinetics = ArrheniusBM(A=(1.2535e+06,'s^-1'), n=1.80968, w0=(1.0845e+06,'J/mol'), E0=(155867,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_N-7BrCClFIOPSSi->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_N-7BrCClFIOPSSi->C + label = "Root_4R!H->C_N-1R!H->O_N-2R!H->C_N-2NOS->S_2NO->O", + kinetics = ArrheniusBM(A=(4.1009e+10,'s^-1'), n=0, w0=(1.0665e+06,'J/mol'), E0=(167048,'J/mol'), Tmin=(725,'K'), Tmax=(810,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_N-1R!H->O_N-2R!H->C_N-2NOS->S_2NO->O',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_N-2R!H->C_N-2NOS->S_2NO->O Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_N-7BrCClFIOPSSi->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_N-2R!H->C_N-2NOS->S_2NO->O Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_N-7BrCClFIOPSSi->C +BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_N-2R!H->C_N-2NOS->S_2NO->O Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 41, - label = "Root_1R!H->C_2R!H->C_5R!H->C_Ext-4R!H-R_Ext-7R!H-R", - kinetics = ArrheniusBM(A=(1.47918e+17,'s^-1'), n=-2.02819, w0=(968000,'J/mol'), E0=(156988,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.11215013592975923, var=3.0170948703094664, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_5R!H->C_Ext-4R!H-R_Ext-7R!H-R',), comment="""BM rule fitted to 4 training reactions at node Root_1R!H->C_2R!H->C_5R!H->C_Ext-4R!H-R_Ext-7R!H-R - Total Standard Deviation in ln(k): 3.763966312410604"""), + label = "Root_4R!H->C_N-1R!H->O_N-2R!H->C_N-2NOS->S_N-2NO->O", + kinetics = ArrheniusBM(A=(7.8141e+10,'s^-1'), n=0, w0=(974500,'J/mol'), E0=(160561,'J/mol'), Tmin=(602,'K'), Tmax=(694,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_N-1R!H->O_N-2R!H->C_N-2NOS->S_N-2NO->O',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_N-2R!H->C_N-2NOS->S_N-2NO->O + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 4 training reactions at node Root_1R!H->C_2R!H->C_5R!H->C_Ext-4R!H-R_Ext-7R!H-R -Total Standard Deviation in ln(k): 3.763966312410604""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_N-2R!H->C_N-2NOS->S_N-2NO->O +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 4 training reactions at node Root_1R!H->C_2R!H->C_5R!H->C_Ext-4R!H-R_Ext-7R!H-R -Total Standard Deviation in ln(k): 3.763966312410604 +BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_N-2R!H->C_N-2NOS->S_N-2NO->O +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 42, - label = "Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-2C-R_7R!H->C", - kinetics = ArrheniusBM(A=(21.2645,'s^-1'), n=2.97303, w0=(1.0845e+06,'J/mol'), E0=(146892,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-2C-R_7R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-2C-R_7R!H->C + label = "Root_4R!H->C_1R!H->O_Ext-2R!H-R_Ext-2R!H-R_Ext-3R!H-R_Ext-9R!H-R", + kinetics = ArrheniusBM(A=(1.39881e+12,'s^-1'), n=0, w0=(1.183e+06,'J/mol'), E0=(136330,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_1R!H->O_Ext-2R!H-R_Ext-2R!H-R_Ext-3R!H-R_Ext-9R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_Ext-2R!H-R_Ext-3R!H-R_Ext-9R!H-R Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-2C-R_7R!H->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_Ext-2R!H-R_Ext-3R!H-R_Ext-9R!H-R Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-2C-R_7R!H->C +BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_Ext-2R!H-R_Ext-3R!H-R_Ext-9R!H-R Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 43, - label = "Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-2C-R_N-7R!H->C", - kinetics = ArrheniusBM(A=(3.78363e+11,'s^-1'), n=0.169307, w0=(1.0845e+06,'J/mol'), E0=(166826,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-2C-R_N-7R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-2C-R_N-7R!H->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-4C-R", + kinetics = ArrheniusBM(A=(3.2598e+13,'s^-1'), n=-0.459377, w0=(1.183e+06,'J/mol'), E0=(156365,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0006121978434094917, var=0.04941026246110573, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-4C-R',), comment="""BM rule fitted to 2 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-4C-R + Total Standard Deviation in ln(k): 0.44715910440908485"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-2C-R_N-7R!H->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-4C-R +Total Standard Deviation in ln(k): 0.44715910440908485""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-2C-R_N-7R!H->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-4C-R +Total Standard Deviation in ln(k): 0.44715910440908485 """, ) entry( index = 44, - label = "Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-4R!H-R_7R!H->C", - kinetics = ArrheniusBM(A=(6.80655,'s^-1'), n=3.07798, w0=(1.0845e+06,'J/mol'), E0=(150022,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-4R!H-R_7R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-4R!H-R_7R!H->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-8R!H-R", + kinetics = ArrheniusBM(A=(1.26986e+13,'s^-1'), n=-0.442687, w0=(1.183e+06,'J/mol'), E0=(141989,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0089736677479887, var=1.7601354926927055, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-8R!H-R',), comment="""BM rule fitted to 4 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-8R!H-R + Total Standard Deviation in ln(k): 2.68223089749146"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-4R!H-R_7R!H->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 4 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-8R!H-R +Total Standard Deviation in ln(k): 2.68223089749146""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-4R!H-R_7R!H->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 4 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-8R!H-R +Total Standard Deviation in ln(k): 2.68223089749146 """, ) entry( index = 45, - label = "Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-4R!H-R_N-7R!H->C", - kinetics = ArrheniusBM(A=(2419.21,'s^-1'), n=2.3826, w0=(1.0845e+06,'J/mol'), E0=(172708,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-4R!H-R_N-7R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-4R!H-R_N-7R!H->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-4C-R_Ext-8R!H-R", + kinetics = ArrheniusBM(A=(2.4107e+13,'s^-1'), n=-0.432391, w0=(1.183e+06,'J/mol'), E0=(160784,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0010628098785811556, var=0.16224599752348345, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-4C-R_Ext-8R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-4C-R_Ext-8R!H-R + Total Standard Deviation in ln(k): 0.8101730807390738"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-4R!H-R_N-7R!H->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-4C-R_Ext-8R!H-R +Total Standard Deviation in ln(k): 0.8101730807390738""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-4R!H-R_N-7R!H->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-4C-R_Ext-8R!H-R +Total Standard Deviation in ln(k): 0.8101730807390738 """, ) entry( index = 46, - label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_Ext-2R!H-R_Ext-4R!H-R", - kinetics = ArrheniusBM(A=(4.45626e+12,'s^-1'), n=0, w0=(1.183e+06,'J/mol'), E0=(142579,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_Ext-2R!H-R_Ext-4R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_Ext-2R!H-R_Ext-4R!H-R + label = "Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_7C-inRing", + kinetics = ArrheniusBM(A=(7.92445e+11,'s^-1'), n=0, w0=(1.183e+06,'J/mol'), E0=(165471,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_7C-inRing',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_7C-inRing Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_Ext-2R!H-R_Ext-4R!H-R + shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_7C-inRing Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_Ext-2R!H-R_Ext-4R!H-R +BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_7C-inRing Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 47, - label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_Ext-2R!H-R_Ext-3R!H-R", - kinetics = ArrheniusBM(A=(3.47446e+08,'s^-1'), n=1.09592, w0=(1.183e+06,'J/mol'), E0=(138292,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.9397855924827363, var=2.0052075611816607, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_Ext-2R!H-R_Ext-3R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_Ext-2R!H-R_Ext-3R!H-R - Total Standard Deviation in ln(k): 5.200082488575585"""), + label = "Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_N-7C-inRing", + kinetics = ArrheniusBM(A=(3.93467e+06,'s^-1'), n=1.69077, w0=(1.183e+06,'J/mol'), E0=(172691,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.047594001962377265, var=0.10410275187919844, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_N-7C-inRing',), comment="""BM rule fitted to 6 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_N-7C-inRing + Total Standard Deviation in ln(k): 0.7664098514942174"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_Ext-2R!H-R_Ext-3R!H-R -Total Standard Deviation in ln(k): 5.200082488575585""", + shortDesc = """BM rule fitted to 6 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_N-7C-inRing +Total Standard Deviation in ln(k): 0.7664098514942174""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_Ext-2R!H-R_Ext-3R!H-R -Total Standard Deviation in ln(k): 5.200082488575585 +BM rule fitted to 6 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_N-7C-inRing +Total Standard Deviation in ln(k): 0.7664098514942174 """, ) entry( index = 48, - label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R", - kinetics = ArrheniusBM(A=(4.72256e+08,'s^-1'), n=1.05476, w0=(1.183e+06,'J/mol'), E0=(153718,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.8089351856699499, var=2.4771942159743126, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R',), comment="""BM rule fitted to 7 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R - Total Standard Deviation in ln(k): 5.187774025217704"""), + label = "Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_N-7R!H->C_Ext-7BrClFILiNOPSSi-R_Ext-8R!H-R", + kinetics = ArrheniusBM(A=(7.92445e+11,'s^-1'), n=0, w0=(1.183e+06,'J/mol'), E0=(181493,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_N-7R!H->C_Ext-7BrClFILiNOPSSi-R_Ext-8R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_N-7R!H->C_Ext-7BrClFILiNOPSSi-R_Ext-8R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 7 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R -Total Standard Deviation in ln(k): 5.187774025217704""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_N-7R!H->C_Ext-7BrClFILiNOPSSi-R_Ext-8R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 7 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R -Total Standard Deviation in ln(k): 5.187774025217704 +BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_N-7R!H->C_Ext-7BrClFILiNOPSSi-R_Ext-8R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 49, - label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-4R!H-R", - kinetics = ArrheniusBM(A=(7.77656e+09,'s^-1'), n=0.762969, w0=(1.183e+06,'J/mol'), E0=(163796,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.1381107593472458, var=0.05384276569539632, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-4R!H-R',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-4R!H-R - Total Standard Deviation in ln(k): 0.8121915671689098"""), + label = "Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-3R!H-R_7R!H->C_Ext-7C-R", + kinetics = ArrheniusBM(A=(6.26345e+11,'s^-1'), n=0.219787, w0=(1.183e+06,'J/mol'), E0=(170925,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-8.8745213110839e-15, var=2.116729755416175, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-3R!H-R_7R!H->C_Ext-7C-R',), comment="""BM rule fitted to 2 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-3R!H-R_7R!H->C_Ext-7C-R + Total Standard Deviation in ln(k): 2.9166861328622713"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-4R!H-R -Total Standard Deviation in ln(k): 0.8121915671689098""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-3R!H-R_7R!H->C_Ext-7C-R +Total Standard Deviation in ln(k): 2.9166861328622713""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-4R!H-R -Total Standard Deviation in ln(k): 0.8121915671689098 +BM rule fitted to 2 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-3R!H-R_7R!H->C_Ext-7C-R +Total Standard Deviation in ln(k): 2.9166861328622713 """, ) entry( index = 50, - label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-3R!H-R", - kinetics = ArrheniusBM(A=(1.32388e+12,'s^-1'), n=0, w0=(1.183e+06,'J/mol'), E0=(156130,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-3R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-3R!H-R - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N_Ext-4C-R", + kinetics = ArrheniusBM(A=(8.30743e+07,'s^-1'), n=1.34294, w0=(1.0845e+06,'J/mol'), E0=(186642,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.014692611028300074, var=6.989117524371048, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N_Ext-4C-R',), comment="""BM rule fitted to 2 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N_Ext-4C-R + Total Standard Deviation in ln(k): 5.336822036500276"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-3R!H-R -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N_Ext-4C-R +Total Standard Deviation in ln(k): 5.336822036500276""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-3R!H-R -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N_Ext-4C-R +Total Standard Deviation in ln(k): 5.336822036500276 """, ) entry( index = 51, - label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C", - kinetics = ArrheniusBM(A=(2.55471e+06,'s^-1'), n=1.74582, w0=(1.183e+06,'J/mol'), E0=(172104,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.06042635539233208, var=0.15875309730657372, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C',), comment="""BM rule fitted to 7 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C - Total Standard Deviation in ln(k): 0.9505882960246963"""), + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R", + kinetics = ArrheniusBM(A=(5.08779e+07,'s^-1'), n=1.30493, w0=(1.0845e+06,'J/mol'), E0=(168720,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.00044315246717545727, var=0.047018350676703256, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R',), comment="""BM rule fitted to 2 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R + Total Standard Deviation in ln(k): 0.4358144939813908"""), rank = 11, - shortDesc = """BM rule fitted to 7 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C -Total Standard Deviation in ln(k): 0.9505882960246963""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R +Total Standard Deviation in ln(k): 0.4358144939813908""", longDesc = """ -BM rule fitted to 7 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C -Total Standard Deviation in ln(k): 0.9505882960246963 +BM rule fitted to 2 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R +Total Standard Deviation in ln(k): 0.4358144939813908 """, ) entry( index = 52, - label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_N-7R!H->C", - kinetics = ArrheniusBM(A=(9.41708e+14,'s^-1'), n=-0.896351, w0=(1.183e+06,'J/mol'), E0=(201255,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-5.3172441301014085e-15, var=0.04558127893527205, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_N-7R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_N-7R!H->C - Total Standard Deviation in ln(k): 0.4280063799185306"""), + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R", + kinetics = ArrheniusBM(A=(2.10319e+11,'s^-1'), n=0.204824, w0=(1.0845e+06,'J/mol'), E0=(175924,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.061353959294216984, var=3.4900972510040535, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R',), comment="""BM rule fitted to 4 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R + Total Standard Deviation in ln(k): 3.899362049801037"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_N-7R!H->C -Total Standard Deviation in ln(k): 0.4280063799185306""", + shortDesc = """BM rule fitted to 4 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R +Total Standard Deviation in ln(k): 3.899362049801037""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_N-7R!H->C -Total Standard Deviation in ln(k): 0.4280063799185306 +BM rule fitted to 4 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R +Total Standard Deviation in ln(k): 3.899362049801037 """, ) entry( index = 53, - label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-3R!H-R_7R!H->C", - kinetics = ArrheniusBM(A=(1.7237e+13,'s^-1'), n=-0.218608, w0=(1.183e+06,'J/mol'), E0=(173278,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.008485639854909011, var=0.595884305542138, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-3R!H-R_7R!H->C',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-3R!H-R_7R!H->C - Total Standard Deviation in ln(k): 1.5688467338498606"""), + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R", + kinetics = ArrheniusBM(A=(9.59965e+09,'s^-1'), n=0.653805, w0=(1.0845e+06,'J/mol'), E0=(159613,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.006151462620514832, var=1.8383730646871563, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R',), comment="""BM rule fitted to 4 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R + Total Standard Deviation in ln(k): 2.733608402853133"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-3R!H-R_7R!H->C -Total Standard Deviation in ln(k): 1.5688467338498606""", + shortDesc = """BM rule fitted to 4 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R +Total Standard Deviation in ln(k): 2.733608402853133""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-3R!H-R_7R!H->C -Total Standard Deviation in ln(k): 1.5688467338498606 +BM rule fitted to 4 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R +Total Standard Deviation in ln(k): 2.733608402853133 """, ) entry( index = 54, - label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-3R!H-R_N-7R!H->C", - kinetics = ArrheniusBM(A=(58002.5,'s^-1'), n=0.286, w0=(1.183e+06,'J/mol'), E0=(125149,'J/mol'), Tmin=(500,'K'), Tmax=(1300,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-3R!H-R_N-7R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-3R!H-R_N-7R!H->C + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_7BrCClFILiOPSSi->O", + kinetics = ArrheniusBM(A=(1.2535e+06,'s^-1'), n=1.80968, w0=(1.0845e+06,'J/mol'), E0=(155867,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_7BrCClFILiOPSSi->O',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_7BrCClFILiOPSSi->O Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-3R!H-R_N-7R!H->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_7BrCClFILiOPSSi->O Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-3R!H-R_N-7R!H->C +BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_7BrCClFILiOPSSi->O Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 55, - label = "Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-4R!H-R_8R!H->C", - kinetics = ArrheniusBM(A=(1708.21,'s^-1'), n=2.62955, w0=(1.0845e+06,'J/mol'), E0=(162976,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-4R!H-R_8R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-4R!H-R_8R!H->C + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_N-7BrCClFILiOPSSi->O", + kinetics = ArrheniusBM(A=(11.5839,'s^-1'), n=3.09547, w0=(1.0845e+06,'J/mol'), E0=(137668,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_N-7BrCClFILiOPSSi->O',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_N-7BrCClFILiOPSSi->O Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-4R!H-R_8R!H->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_N-7BrCClFILiOPSSi->O Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-4R!H-R_8R!H->C +BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_N-7BrCClFILiOPSSi->O Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 56, - label = "Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-4R!H-R_N-8R!H->C", - kinetics = ArrheniusBM(A=(85500.5,'s^-1'), n=2.19797, w0=(1.0845e+06,'J/mol'), E0=(186561,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-4R!H-R_N-8R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-4R!H-R_N-8R!H->C + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O_Ext-2C-R_7R!H->C", + kinetics = ArrheniusBM(A=(21.2645,'s^-1'), n=2.97303, w0=(1.0845e+06,'J/mol'), E0=(145085,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O_Ext-2C-R_7R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O_Ext-2C-R_7R!H->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-4R!H-R_N-8R!H->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O_Ext-2C-R_7R!H->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-4R!H-R_N-8R!H->C +BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O_Ext-2C-R_7R!H->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 57, - label = "Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R_8R!H->C", - kinetics = ArrheniusBM(A=(111514,'s^-1'), n=2.05353, w0=(1.0845e+06,'J/mol'), E0=(161295,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R_8R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R_8R!H->C + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O_Ext-2C-R_N-7R!H->C", + kinetics = ArrheniusBM(A=(3.78363e+11,'s^-1'), n=0.169307, w0=(1.0845e+06,'J/mol'), E0=(163318,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O_Ext-2C-R_N-7R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O_Ext-2C-R_N-7R!H->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R_8R!H->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O_Ext-2C-R_N-7R!H->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R_8R!H->C +BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O_Ext-2C-R_N-7R!H->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 58, - label = "Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R_N-8R!H->C", - kinetics = ArrheniusBM(A=(6.3077e+06,'s^-1'), n=1.41637, w0=(1.0845e+06,'J/mol'), E0=(158519,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R_N-8R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R_N-8R!H->C + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O_Ext-4C-R_7R!H->C", + kinetics = ArrheniusBM(A=(6.80655,'s^-1'), n=3.07798, w0=(1.0845e+06,'J/mol'), E0=(148263,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O_Ext-4C-R_7R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O_Ext-4C-R_7R!H->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R_N-8R!H->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O_Ext-4C-R_7R!H->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R_N-8R!H->C +BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O_Ext-4C-R_7R!H->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 59, - label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_7BrCClFIOPSSi->C", - kinetics = ArrheniusBM(A=(4.85194e+07,'s^-1'), n=1.12718, w0=(1.0845e+06,'J/mol'), E0=(163383,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.023199101818381307, var=14.082287951603485, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_7BrCClFIOPSSi->C',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_7BrCClFIOPSSi->C - Total Standard Deviation in ln(k): 7.581333161482922"""), + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O_Ext-4C-R_N-7R!H->C", + kinetics = ArrheniusBM(A=(2419.21,'s^-1'), n=2.3826, w0=(1.0845e+06,'J/mol'), E0=(171107,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O_Ext-4C-R_N-7R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O_Ext-4C-R_N-7R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_7BrCClFIOPSSi->C -Total Standard Deviation in ln(k): 7.581333161482922""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O_Ext-4C-R_N-7R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_7BrCClFIOPSSi->C -Total Standard Deviation in ln(k): 7.581333161482922 +BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O_Ext-4C-R_N-7R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 60, - label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_N-7BrCClFIOPSSi->C", - kinetics = ArrheniusBM(A=(1.86934e+11,'s^-1'), n=0.401442, w0=(1.0845e+06,'J/mol'), E0=(182171,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.021492990850914453, var=5.303057773824753, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_N-7BrCClFIOPSSi->C',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_N-7BrCClFIOPSSi->C - Total Standard Deviation in ln(k): 4.670580394351897"""), + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O_Ext-4C-R_Ext-7R!H-R", + kinetics = ArrheniusBM(A=(1.54049e+21,'s^-1'), n=-3.24953, w0=(968000,'J/mol'), E0=(163723,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.1297736116659072, var=2.9989072691974563, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O_Ext-4C-R_Ext-7R!H-R',), comment="""BM rule fitted to 4 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O_Ext-4C-R_Ext-7R!H-R + Total Standard Deviation in ln(k): 3.797734921010004"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_N-7BrCClFIOPSSi->C -Total Standard Deviation in ln(k): 4.670580394351897""", + shortDesc = """BM rule fitted to 4 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O_Ext-4C-R_Ext-7R!H-R +Total Standard Deviation in ln(k): 3.797734921010004""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_N-7BrCClFIOPSSi->C -Total Standard Deviation in ln(k): 4.670580394351897 +BM rule fitted to 4 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O_Ext-4C-R_Ext-7R!H-R +Total Standard Deviation in ln(k): 3.797734921010004 """, ) entry( index = 61, - label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C", - kinetics = ArrheniusBM(A=(1.37571e+07,'s^-1'), n=1.37128, w0=(1.0845e+06,'J/mol'), E0=(152318,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.0072034781886713035, var=1.112822940211039, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C - Total Standard Deviation in ln(k): 2.1329027100545948"""), + label = "Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-4C-R_7C-inRing", + kinetics = ArrheniusBM(A=(1.25594e+12,'s^-1'), n=0, w0=(1.183e+06,'J/mol'), E0=(155092,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-4C-R_7C-inRing',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-4C-R_7C-inRing + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C -Total Standard Deviation in ln(k): 2.1329027100545948""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-4C-R_7C-inRing +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C -Total Standard Deviation in ln(k): 2.1329027100545948 +BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-4C-R_7C-inRing +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 62, - label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C", - kinetics = ArrheniusBM(A=(1.35624e+13,'s^-1'), n=-0.218688, w0=(1.0845e+06,'J/mol'), E0=(165536,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.00045559036986736554, var=2.308582681294396, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C - Total Standard Deviation in ln(k): 3.0471433462500226"""), + label = "Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-4C-R_N-7C-inRing", + kinetics = ArrheniusBM(A=(1.98582e+12,'s^-1'), n=0, w0=(1.183e+06,'J/mol'), E0=(160232,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-4C-R_N-7C-inRing',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-4C-R_N-7C-inRing + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C -Total Standard Deviation in ln(k): 3.0471433462500226""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-4C-R_N-7C-inRing +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C -Total Standard Deviation in ln(k): 3.0471433462500226 +BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-4C-R_N-7C-inRing +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 63, - label = "Root_1R!H->C_2R!H->C_5R!H->C_Ext-4R!H-R_Ext-7R!H-R_Ext-8R!H-R", - kinetics = ArrheniusBM(A=(2.2474e+17,'s^-1'), n=-2.18683, w0=(968000,'J/mol'), E0=(148502,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.10639571125003566, var=4.305704753171537, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_5R!H->C_Ext-4R!H-R_Ext-7R!H-R_Ext-8R!H-R',), comment="""BM rule fitted to 3 training reactions at node Root_1R!H->C_2R!H->C_5R!H->C_Ext-4R!H-R_Ext-7R!H-R_Ext-8R!H-R - Total Standard Deviation in ln(k): 4.427189719338195"""), + label = "Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-8R!H-R_Ext-8R!H-R", + kinetics = ArrheniusBM(A=(1.32702e+11,'s^-1'), n=0, w0=(1.183e+06,'J/mol'), E0=(116943,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-8R!H-R_Ext-8R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-8R!H-R_Ext-8R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_1R!H->C_2R!H->C_5R!H->C_Ext-4R!H-R_Ext-7R!H-R_Ext-8R!H-R -Total Standard Deviation in ln(k): 4.427189719338195""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-8R!H-R_Ext-8R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_1R!H->C_2R!H->C_5R!H->C_Ext-4R!H-R_Ext-7R!H-R_Ext-8R!H-R -Total Standard Deviation in ln(k): 4.427189719338195 +BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-8R!H-R_Ext-8R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 64, - label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_Ext-2R!H-R_Ext-3R!H-R_Ext-9R!H-R", - kinetics = ArrheniusBM(A=(1.39881e+12,'s^-1'), n=0, w0=(1.183e+06,'J/mol'), E0=(136330,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_Ext-2R!H-R_Ext-3R!H-R_Ext-9R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_Ext-2R!H-R_Ext-3R!H-R_Ext-9R!H-R + label = "Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-8R!H-R_Sp-9R!H=8R!H", + kinetics = ArrheniusBM(A=(8.37297e+11,'s^-1'), n=0, w0=(1.183e+06,'J/mol'), E0=(151179,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-8R!H-R_Sp-9R!H=8R!H',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-8R!H-R_Sp-9R!H=8R!H Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_Ext-2R!H-R_Ext-3R!H-R_Ext-9R!H-R + shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-8R!H-R_Sp-9R!H=8R!H Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_Ext-2R!H-R_Ext-3R!H-R_Ext-9R!H-R +BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-8R!H-R_Sp-9R!H=8R!H Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 65, - label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-4R!H-R", - kinetics = ArrheniusBM(A=(1.16921e+13,'s^-1'), n=-0.324602, w0=(1.183e+06,'J/mol'), E0=(155605,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.0006121978434024415, var=0.049410262461096775, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-4R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-4R!H-R - Total Standard Deviation in ln(k): 0.4471591044090268"""), + label = "Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H", + kinetics = ArrheniusBM(A=(8.84721e+12,'s^-1'), n=-0.302094, w0=(1.183e+06,'J/mol'), E0=(150154,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=3.255606157999161e-05, var=0.017017844750293856, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H',), comment="""BM rule fitted to 2 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H + Total Standard Deviation in ln(k): 0.2616044249499389"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-4R!H-R -Total Standard Deviation in ln(k): 0.4471591044090268""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H +Total Standard Deviation in ln(k): 0.2616044249499389""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-4R!H-R -Total Standard Deviation in ln(k): 0.4471591044090268 +BM rule fitted to 2 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H +Total Standard Deviation in ln(k): 0.2616044249499389 """, ) entry( index = 66, - label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R", - kinetics = ArrheniusBM(A=(2.81965e+13,'s^-1'), n=-0.54761, w0=(1.183e+06,'J/mol'), E0=(142581,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.011656401367828983, var=1.7600602599389328, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R',), comment="""BM rule fitted to 4 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R - Total Standard Deviation in ln(k): 2.6889145927230276"""), + label = "Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-4C-R_Ext-8R!H-R_Sp-9R!H-8R!H", + kinetics = ArrheniusBM(A=(1.11936e+12,'s^-1'), n=0, w0=(1.183e+06,'J/mol'), E0=(158970,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-4C-R_Ext-8R!H-R_Sp-9R!H-8R!H',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-4C-R_Ext-8R!H-R_Sp-9R!H-8R!H + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 4 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R -Total Standard Deviation in ln(k): 2.6889145927230276""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-4C-R_Ext-8R!H-R_Sp-9R!H-8R!H +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 4 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R -Total Standard Deviation in ln(k): 2.6889145927230276 +BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-4C-R_Ext-8R!H-R_Sp-9R!H-8R!H +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 67, - label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-4R!H-R_Ext-8R!H-R", - kinetics = ArrheniusBM(A=(1.09597e+13,'s^-1'), n=-0.328822, w0=(1.183e+06,'J/mol'), E0=(160198,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0010628098785811556, var=0.16224599752348345, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-4R!H-R_Ext-8R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-4R!H-R_Ext-8R!H-R - Total Standard Deviation in ln(k): 0.8101730807390738"""), + label = "Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-4C-R_Ext-8R!H-R_N-Sp-9R!H-8R!H", + kinetics = ArrheniusBM(A=(1.99054e+12,'s^-1'), n=0, w0=(1.183e+06,'J/mol'), E0=(166153,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-4C-R_Ext-8R!H-R_N-Sp-9R!H-8R!H',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-4C-R_Ext-8R!H-R_N-Sp-9R!H-8R!H + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-4R!H-R_Ext-8R!H-R -Total Standard Deviation in ln(k): 0.8101730807390738""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-4C-R_Ext-8R!H-R_N-Sp-9R!H-8R!H +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-4R!H-R_Ext-8R!H-R -Total Standard Deviation in ln(k): 0.8101730807390738 +BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-4C-R_Ext-8R!H-R_N-Sp-9R!H-8R!H +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 68, - label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_7C-inRing", - kinetics = ArrheniusBM(A=(7.92445e+11,'s^-1'), n=0, w0=(1.183e+06,'J/mol'), E0=(165471,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_7C-inRing',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_7C-inRing - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_N-7C-inRing_Ext-7C-R", + kinetics = ArrheniusBM(A=(139248,'s^-1'), n=2.06526, w0=(1.183e+06,'J/mol'), E0=(165686,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.6647699949854299, var=1.1672292911792304, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_N-7C-inRing_Ext-7C-R',), comment="""BM rule fitted to 4 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_N-7C-inRing_Ext-7C-R + Total Standard Deviation in ln(k): 3.8361597962833978"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_7C-inRing -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 4 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_N-7C-inRing_Ext-7C-R +Total Standard Deviation in ln(k): 3.8361597962833978""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_7C-inRing -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 4 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_N-7C-inRing_Ext-7C-R +Total Standard Deviation in ln(k): 3.8361597962833978 """, ) entry( index = 69, - label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing", - kinetics = ArrheniusBM(A=(1.99592e+06,'s^-1'), n=1.77995, w0=(1.183e+06,'J/mol'), E0=(172186,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.045572513486908654, var=0.10435748944687856, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing',), comment="""BM rule fitted to 6 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing - Total Standard Deviation in ln(k): 0.7621216381393935"""), + label = "Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_N-7C-inRing_Ext-4C-R", + kinetics = ArrheniusBM(A=(3.16053e+06,'s^-1'), n=1.87467, w0=(1.183e+06,'J/mol'), E0=(182477,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_N-7C-inRing_Ext-4C-R',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_N-7C-inRing_Ext-4C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 6 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing -Total Standard Deviation in ln(k): 0.7621216381393935""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_N-7C-inRing_Ext-4C-R +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 6 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing -Total Standard Deviation in ln(k): 0.7621216381393935 +BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_N-7C-inRing_Ext-4C-R +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 70, - label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_N-7R!H->C_Ext-7BrClFINOPSSi-R_Ext-8R!H-R", - kinetics = ArrheniusBM(A=(7.92445e+11,'s^-1'), n=0, w0=(1.183e+06,'J/mol'), E0=(193178,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_N-7R!H->C_Ext-7BrClFINOPSSi-R_Ext-8R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_N-7R!H->C_Ext-7BrClFINOPSSi-R_Ext-8R!H-R + label = "Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-3R!H-R_7R!H->C_Ext-7C-R_Ext-8R!H-R", + kinetics = ArrheniusBM(A=(6.96433e+12,'s^-1'), n=0, w0=(1.183e+06,'J/mol'), E0=(174127,'J/mol'), Tmin=(900,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-3R!H-R_7R!H->C_Ext-7C-R_Ext-8R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-3R!H-R_7R!H->C_Ext-7C-R_Ext-8R!H-R Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_N-7R!H->C_Ext-7BrClFINOPSSi-R_Ext-8R!H-R + shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-3R!H-R_7R!H->C_Ext-7C-R_Ext-8R!H-R Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_N-7R!H->C_Ext-7BrClFINOPSSi-R_Ext-8R!H-R +BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-3R!H-R_7R!H->C_Ext-7C-R_Ext-8R!H-R Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 71, - label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-3R!H-R_7R!H->C_Ext-7C-R", - kinetics = ArrheniusBM(A=(1.49982e+12,'s^-1'), n=0.105014, w0=(1.183e+06,'J/mol'), E0=(171575,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-1.6694644050553874e-15, var=2.116729755416145, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-3R!H-R_7R!H->C_Ext-7C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-3R!H-R_7R!H->C_Ext-7C-R - Total Standard Deviation in ln(k): 2.9166861328622327"""), + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N_Ext-4C-R_8R!H->C", + kinetics = ArrheniusBM(A=(1708.21,'s^-1'), n=2.62955, w0=(1.0845e+06,'J/mol'), E0=(162976,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N_Ext-4C-R_8R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N_Ext-4C-R_8R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-3R!H-R_7R!H->C_Ext-7C-R -Total Standard Deviation in ln(k): 2.9166861328622327""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N_Ext-4C-R_8R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-3R!H-R_7R!H->C_Ext-7C-R -Total Standard Deviation in ln(k): 2.9166861328622327 +BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N_Ext-4C-R_8R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 72, - label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_7BrCClFIOPSSi->C_8R!H->N", - kinetics = ArrheniusBM(A=(6552.1,'s^-1'), n=2.29082, w0=(1.0845e+06,'J/mol'), E0=(167773,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_7BrCClFIOPSSi->C_8R!H->N',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_7BrCClFIOPSSi->C_8R!H->N + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N_Ext-4C-R_N-8R!H->C", + kinetics = ArrheniusBM(A=(85500.5,'s^-1'), n=2.19797, w0=(1.0845e+06,'J/mol'), E0=(186561,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N_Ext-4C-R_N-8R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N_Ext-4C-R_N-8R!H->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_7BrCClFIOPSSi->C_8R!H->N + shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N_Ext-4C-R_N-8R!H->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_7BrCClFIOPSSi->C_8R!H->N +BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N_Ext-4C-R_N-8R!H->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 73, - label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_7BrCClFIOPSSi->C_N-8R!H->N", - kinetics = ArrheniusBM(A=(459.236,'s^-1'), n=2.68918, w0=(1.0845e+06,'J/mol'), E0=(145855,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_7BrCClFIOPSSi->C_N-8R!H->N',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_7BrCClFIOPSSi->C_N-8R!H->N + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R_8R!H->C", + kinetics = ArrheniusBM(A=(111514,'s^-1'), n=2.05353, w0=(1.0845e+06,'J/mol'), E0=(161295,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R_8R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R_8R!H->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_7BrCClFIOPSSi->C_N-8R!H->N + shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R_8R!H->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_7BrCClFIOPSSi->C_N-8R!H->N +BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R_8R!H->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 74, - label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_N-7BrCClFIOPSSi->C_8R!H->N", - kinetics = ArrheniusBM(A=(2.87851e+08,'s^-1'), n=1.30992, w0=(1.0845e+06,'J/mol'), E0=(187582,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_N-7BrCClFIOPSSi->C_8R!H->N',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_N-7BrCClFIOPSSi->C_8R!H->N + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R_N-8R!H->C", + kinetics = ArrheniusBM(A=(6.3077e+06,'s^-1'), n=1.41637, w0=(1.0845e+06,'J/mol'), E0=(156860,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R_N-8R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R_N-8R!H->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_N-7BrCClFIOPSSi->C_8R!H->N + shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R_N-8R!H->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_N-7BrCClFIOPSSi->C_8R!H->N +BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R_N-8R!H->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 75, - label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_N-7BrCClFIOPSSi->C_N-8R!H->N", - kinetics = ArrheniusBM(A=(6.1395e+07,'s^-1'), n=1.36832, w0=(1.0845e+06,'J/mol'), E0=(163924,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_N-7BrCClFIOPSSi->C_N-8R!H->N',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_N-7BrCClFIOPSSi->C_N-8R!H->N - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R_7BrCClFILiOPSSi->O", + kinetics = ArrheniusBM(A=(2.01084e+12,'s^-1'), n=0.0883205, w0=(1.0845e+06,'J/mol'), E0=(183925,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.021492990850914453, var=5.303057773824753, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R_7BrCClFILiOPSSi->O',), comment="""BM rule fitted to 2 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R_7BrCClFILiOPSSi->O + Total Standard Deviation in ln(k): 4.670580394351897"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_N-7BrCClFIOPSSi->C_N-8R!H->N -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R_7BrCClFILiOPSSi->O +Total Standard Deviation in ln(k): 4.670580394351897""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_N-7BrCClFIOPSSi->C_N-8R!H->N -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R_7BrCClFILiOPSSi->O +Total Standard Deviation in ln(k): 4.670580394351897 """, ) entry( index = 76, - label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C_7BrCClFIOPSSi->C", - kinetics = ArrheniusBM(A=(1017.11,'s^-1'), n=2.55399, w0=(1.0845e+06,'J/mol'), E0=(143955,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C_7BrCClFIOPSSi->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C_7BrCClFIOPSSi->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R_N-7BrCClFILiOPSSi->O", + kinetics = ArrheniusBM(A=(9.58447e+09,'s^-1'), n=0.427548, w0=(1.0845e+06,'J/mol'), E0=(167154,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.023199101818381307, var=14.082287951603485, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R_N-7BrCClFILiOPSSi->O',), comment="""BM rule fitted to 2 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R_N-7BrCClFILiOPSSi->O + Total Standard Deviation in ln(k): 7.581333161482922"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C_7BrCClFIOPSSi->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R_N-7BrCClFILiOPSSi->O +Total Standard Deviation in ln(k): 7.581333161482922""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C_7BrCClFIOPSSi->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R_N-7BrCClFILiOPSSi->O +Total Standard Deviation in ln(k): 7.581333161482922 """, ) entry( index = 77, - label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C_N-7BrCClFIOPSSi->C", - kinetics = ArrheniusBM(A=(1.65185e+07,'s^-1'), n=1.51788, w0=(1.0845e+06,'J/mol'), E0=(159604,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C_N-7BrCClFIOPSSi->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C_N-7BrCClFIOPSSi->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C", + kinetics = ArrheniusBM(A=(2.6009e+07,'s^-1'), n=1.28561, w0=(1.0845e+06,'J/mol'), E0=(152714,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.00720347818867495, var=1.1128229402110497, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C + Total Standard Deviation in ln(k): 2.1329027100546143"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C_N-7BrCClFIOPSSi->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C +Total Standard Deviation in ln(k): 2.1329027100546143""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C_N-7BrCClFIOPSSi->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C +Total Standard Deviation in ln(k): 2.1329027100546143 """, ) entry( index = 78, - label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C_7BrCClFIOPSSi->C", - kinetics = ArrheniusBM(A=(2.0173e+12,'s^-1'), n=0.0499164, w0=(1.0845e+06,'J/mol'), E0=(160428,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C_7BrCClFIOPSSi->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C_7BrCClFIOPSSi->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C", + kinetics = ArrheniusBM(A=(5.01614e+11,'s^-1'), n=0.272082, w0=(1.0845e+06,'J/mol'), E0=(164653,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0004677404420120619, var=2.2953718575893025, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C + Total Standard Deviation in ln(k): 3.038446033140682"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C_7BrCClFIOPSSi->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C +Total Standard Deviation in ln(k): 3.038446033140682""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C_7BrCClFIOPSSi->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C +Total Standard Deviation in ln(k): 3.038446033140682 """, ) entry( index = 79, - label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C_N-7BrCClFIOPSSi->C", - kinetics = ArrheniusBM(A=(8.27867e+08,'s^-1'), n=1.04991, w0=(1.0845e+06,'J/mol'), E0=(162025,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C_N-7BrCClFIOPSSi->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C_N-7BrCClFIOPSSi->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O_Ext-4C-R_Ext-7R!H-R_Ext-8R!H-R", + kinetics = ArrheniusBM(A=(1.84364e+21,'s^-1'), n=-3.37687, w0=(968000,'J/mol'), E0=(155107,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.12158036022019265, var=4.26315521405602, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O_Ext-4C-R_Ext-7R!H-R_Ext-8R!H-R',), comment="""BM rule fitted to 3 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O_Ext-4C-R_Ext-7R!H-R_Ext-8R!H-R + Total Standard Deviation in ln(k): 4.4447369115914395"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C_N-7BrCClFIOPSSi->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O_Ext-4C-R_Ext-7R!H-R_Ext-8R!H-R +Total Standard Deviation in ln(k): 4.4447369115914395""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C_N-7BrCClFIOPSSi->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 3 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O_Ext-4C-R_Ext-7R!H-R_Ext-8R!H-R +Total Standard Deviation in ln(k): 4.4447369115914395 """, ) entry( index = 80, - label = "Root_1R!H->C_2R!H->C_5R!H->C_Ext-4R!H-R_Ext-7R!H-R_Ext-8R!H-R_Ext-7R!H-R", - kinetics = ArrheniusBM(A=(2.29826e+14,'s^-1'), n=-1.58523, w0=(968000,'J/mol'), E0=(118901,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0013608568101268583, var=1.6674726433047609, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_5R!H->C_Ext-4R!H-R_Ext-7R!H-R_Ext-8R!H-R_Ext-7R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_5R!H->C_Ext-4R!H-R_Ext-7R!H-R_Ext-8R!H-R_Ext-7R!H-R - Total Standard Deviation in ln(k): 2.5921468035711666"""), + label = "Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H_7C-inRing", + kinetics = ArrheniusBM(A=(1.32702e+12,'s^-1'), n=0, w0=(1.183e+06,'J/mol'), E0=(152192,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H_7C-inRing',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H_7C-inRing + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_5R!H->C_Ext-4R!H-R_Ext-7R!H-R_Ext-8R!H-R_Ext-7R!H-R -Total Standard Deviation in ln(k): 2.5921468035711666""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H_7C-inRing +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_5R!H->C_Ext-4R!H-R_Ext-7R!H-R_Ext-8R!H-R_Ext-7R!H-R -Total Standard Deviation in ln(k): 2.5921468035711666 +BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H_7C-inRing +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 81, - label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-4R!H-R_7C-inRing", - kinetics = ArrheniusBM(A=(1.25594e+12,'s^-1'), n=0, w0=(1.183e+06,'J/mol'), E0=(155092,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-4R!H-R_7C-inRing',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-4R!H-R_7C-inRing + label = "Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H_N-7C-inRing", + kinetics = ArrheniusBM(A=(1.32702e+12,'s^-1'), n=0, w0=(1.183e+06,'J/mol'), E0=(151418,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H_N-7C-inRing',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H_N-7C-inRing Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-4R!H-R_7C-inRing + shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H_N-7C-inRing Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-4R!H-R_7C-inRing +BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H_N-7C-inRing Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 82, - label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-4R!H-R_N-7C-inRing", - kinetics = ArrheniusBM(A=(1.98582e+12,'s^-1'), n=0, w0=(1.183e+06,'J/mol'), E0=(160232,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-4R!H-R_N-7C-inRing',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-4R!H-R_N-7C-inRing + label = "Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-4C-R", + kinetics = ArrheniusBM(A=(7.94328e+11,'s^-1'), n=0, w0=(1.183e+06,'J/mol'), E0=(172170,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-4C-R',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-4C-R Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-4R!H-R_N-7C-inRing + shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-4C-R Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-4R!H-R_N-7C-inRing +BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-4C-R Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 83, - label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R_Ext-8R!H-R", - kinetics = ArrheniusBM(A=(1.32702e+11,'s^-1'), n=0, w0=(1.183e+06,'J/mol'), E0=(116943,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R_Ext-8R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R_Ext-8R!H-R + label = "Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-7C-R", + kinetics = ArrheniusBM(A=(7.92445e+11,'s^-1'), n=0, w0=(1.183e+06,'J/mol'), E0=(170162,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-7C-R',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-7C-R Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R_Ext-8R!H-R + shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-7C-R Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R_Ext-8R!H-R +BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-7C-R Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 84, - label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R_Sp-9R!H=8R!H", - kinetics = ArrheniusBM(A=(8.37297e+11,'s^-1'), n=0, w0=(1.183e+06,'J/mol'), E0=(151179,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R_Sp-9R!H=8R!H',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R_Sp-9R!H=8R!H + label = "Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-8R!H-R", + kinetics = ArrheniusBM(A=(7.92445e+11,'s^-1'), n=0, w0=(1.183e+06,'J/mol'), E0=(168938,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-8R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-8R!H-R Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R_Sp-9R!H=8R!H + shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-8R!H-R Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R_Sp-9R!H=8R!H +BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-8R!H-R Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 85, - label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H", - kinetics = ArrheniusBM(A=(3.61437e+13,'s^-1'), n=-0.487071, w0=(1.183e+06,'J/mol'), E0=(151204,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=3.255606157999161e-05, var=0.017017844750293856, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H - Total Standard Deviation in ln(k): 0.2616044249499389"""), + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R_7BrCClFILiOPSSi->O_8R!H->N", + kinetics = ArrheniusBM(A=(2.87851e+08,'s^-1'), n=1.30992, w0=(1.0845e+06,'J/mol'), E0=(187582,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R_7BrCClFILiOPSSi->O_8R!H->N',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R_7BrCClFILiOPSSi->O_8R!H->N + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H -Total Standard Deviation in ln(k): 0.2616044249499389""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R_7BrCClFILiOPSSi->O_8R!H->N +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H -Total Standard Deviation in ln(k): 0.2616044249499389 +BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R_7BrCClFILiOPSSi->O_8R!H->N +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 86, - label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-4R!H-R_Ext-8R!H-R_Sp-9R!H-8R!H", - kinetics = ArrheniusBM(A=(1.11936e+12,'s^-1'), n=0, w0=(1.183e+06,'J/mol'), E0=(158970,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-4R!H-R_Ext-8R!H-R_Sp-9R!H-8R!H',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-4R!H-R_Ext-8R!H-R_Sp-9R!H-8R!H + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R_7BrCClFILiOPSSi->O_N-8R!H->N", + kinetics = ArrheniusBM(A=(6.1395e+07,'s^-1'), n=1.36832, w0=(1.0845e+06,'J/mol'), E0=(163924,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R_7BrCClFILiOPSSi->O_N-8R!H->N',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R_7BrCClFILiOPSSi->O_N-8R!H->N Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-4R!H-R_Ext-8R!H-R_Sp-9R!H-8R!H + shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R_7BrCClFILiOPSSi->O_N-8R!H->N Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-4R!H-R_Ext-8R!H-R_Sp-9R!H-8R!H +BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R_7BrCClFILiOPSSi->O_N-8R!H->N Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 87, - label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-4R!H-R_Ext-8R!H-R_N-Sp-9R!H-8R!H", - kinetics = ArrheniusBM(A=(1.99054e+12,'s^-1'), n=0, w0=(1.183e+06,'J/mol'), E0=(166153,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-4R!H-R_Ext-8R!H-R_N-Sp-9R!H-8R!H',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-4R!H-R_Ext-8R!H-R_N-Sp-9R!H-8R!H + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R_N-7BrCClFILiOPSSi->O_8R!H->N", + kinetics = ArrheniusBM(A=(6552.1,'s^-1'), n=2.29082, w0=(1.0845e+06,'J/mol'), E0=(167773,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R_N-7BrCClFILiOPSSi->O_8R!H->N',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R_N-7BrCClFILiOPSSi->O_8R!H->N Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-4R!H-R_Ext-8R!H-R_N-Sp-9R!H-8R!H + shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R_N-7BrCClFILiOPSSi->O_8R!H->N Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-4R!H-R_Ext-8R!H-R_N-Sp-9R!H-8R!H +BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R_N-7BrCClFILiOPSSi->O_8R!H->N Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 88, - label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-7C-R", - kinetics = ArrheniusBM(A=(85171.3,'s^-1'), n=2.12989, w0=(1.183e+06,'J/mol'), E0=(165322,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.6638418747586526, var=1.1683510553150969, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-7C-R',), comment="""BM rule fitted to 4 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-7C-R - Total Standard Deviation in ln(k): 3.8348683456525428"""), + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R_N-7BrCClFILiOPSSi->O_N-8R!H->N", + kinetics = ArrheniusBM(A=(459.236,'s^-1'), n=2.68918, w0=(1.0845e+06,'J/mol'), E0=(145855,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R_N-7BrCClFILiOPSSi->O_N-8R!H->N',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R_N-7BrCClFILiOPSSi->O_N-8R!H->N + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 4 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-7C-R -Total Standard Deviation in ln(k): 3.8348683456525428""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R_N-7BrCClFILiOPSSi->O_N-8R!H->N +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 4 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-7C-R -Total Standard Deviation in ln(k): 3.8348683456525428 +BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R_N-7BrCClFILiOPSSi->O_N-8R!H->N +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 89, - label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-4R!H-R", - kinetics = ArrheniusBM(A=(3.16053e+06,'s^-1'), n=1.87467, w0=(1.183e+06,'J/mol'), E0=(182477,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-4R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-4R!H-R + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C_7BrCClFILiOPSSi->O", + kinetics = ArrheniusBM(A=(1.65185e+07,'s^-1'), n=1.51788, w0=(1.0845e+06,'J/mol'), E0=(159604,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C_7BrCClFILiOPSSi->O',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C_7BrCClFILiOPSSi->O Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-4R!H-R + shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C_7BrCClFILiOPSSi->O Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-4R!H-R +BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C_7BrCClFILiOPSSi->O Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 90, - label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-3R!H-R_7R!H->C_Ext-7C-R_Ext-8R!H-R", - kinetics = ArrheniusBM(A=(6.96433e+12,'s^-1'), n=0, w0=(1.183e+06,'J/mol'), E0=(174127,'J/mol'), Tmin=(900,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-3R!H-R_7R!H->C_Ext-7C-R_Ext-8R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-3R!H-R_7R!H->C_Ext-7C-R_Ext-8R!H-R + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C_N-7BrCClFILiOPSSi->O", + kinetics = ArrheniusBM(A=(1017.11,'s^-1'), n=2.55399, w0=(1.0845e+06,'J/mol'), E0=(143955,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C_N-7BrCClFILiOPSSi->O',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C_N-7BrCClFILiOPSSi->O Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-3R!H-R_7R!H->C_Ext-7C-R_Ext-8R!H-R + shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C_N-7BrCClFILiOPSSi->O Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-3R!H-R_7R!H->C_Ext-7C-R_Ext-8R!H-R +BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C_N-7BrCClFILiOPSSi->O Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 91, - label = "Root_1R!H->C_2R!H->C_5R!H->C_Ext-4R!H-R_Ext-7R!H-R_Ext-8R!H-R_Ext-7R!H-R_Ext-5C-R", - kinetics = ArrheniusBM(A=(6.5e+10,'s^-1'), n=0, w0=(968000,'J/mol'), E0=(139431,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_5R!H->C_Ext-4R!H-R_Ext-7R!H-R_Ext-8R!H-R_Ext-7R!H-R_Ext-5C-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_5R!H->C_Ext-4R!H-R_Ext-7R!H-R_Ext-8R!H-R_Ext-7R!H-R_Ext-5C-R + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C_7BrCClFILiOPSSi->O", + kinetics = ArrheniusBM(A=(8.27867e+08,'s^-1'), n=1.04991, w0=(1.0845e+06,'J/mol'), E0=(160247,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C_7BrCClFILiOPSSi->O',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C_7BrCClFILiOPSSi->O Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_5R!H->C_Ext-4R!H-R_Ext-7R!H-R_Ext-8R!H-R_Ext-7R!H-R_Ext-5C-R + shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C_7BrCClFILiOPSSi->O Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_5R!H->C_Ext-4R!H-R_Ext-7R!H-R_Ext-8R!H-R_Ext-7R!H-R_Ext-5C-R +BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C_7BrCClFILiOPSSi->O Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 92, - label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H_7C-inRing", - kinetics = ArrheniusBM(A=(1.32702e+12,'s^-1'), n=0, w0=(1.183e+06,'J/mol'), E0=(152192,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H_7C-inRing',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H_7C-inRing + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C_N-7BrCClFILiOPSSi->O", + kinetics = ArrheniusBM(A=(2.0173e+12,'s^-1'), n=0.0499164, w0=(1.0845e+06,'J/mol'), E0=(158672,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C_N-7BrCClFILiOPSSi->O',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C_N-7BrCClFILiOPSSi->O Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H_7C-inRing + shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C_N-7BrCClFILiOPSSi->O Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H_7C-inRing +BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C_N-7BrCClFILiOPSSi->O Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 93, - label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H_N-7C-inRing", - kinetics = ArrheniusBM(A=(1.32702e+12,'s^-1'), n=0, w0=(1.183e+06,'J/mol'), E0=(151418,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H_N-7C-inRing',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H_N-7C-inRing - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O_Ext-4C-R_Ext-7R!H-R_Ext-8R!H-R_Ext-7R!H-R", + kinetics = ArrheniusBM(A=(1.34275e+16,'s^-1'), n=-2.11924, w0=(968000,'J/mol'), E0=(122130,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0013608568101268583, var=1.6674726433047609, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O_Ext-4C-R_Ext-7R!H-R_Ext-8R!H-R_Ext-7R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O_Ext-4C-R_Ext-7R!H-R_Ext-8R!H-R_Ext-7R!H-R + Total Standard Deviation in ln(k): 2.5921468035711666"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H_N-7C-inRing -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O_Ext-4C-R_Ext-7R!H-R_Ext-8R!H-R_Ext-7R!H-R +Total Standard Deviation in ln(k): 2.5921468035711666""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H_N-7C-inRing -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O_Ext-4C-R_Ext-7R!H-R_Ext-8R!H-R_Ext-7R!H-R +Total Standard Deviation in ln(k): 2.5921468035711666 """, ) entry( index = 94, - label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-4R!H-R", - kinetics = ArrheniusBM(A=(7.94328e+11,'s^-1'), n=0, w0=(1.183e+06,'J/mol'), E0=(172170,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-4R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-4R!H-R - Total Standard Deviation in ln(k): 11.540182761524994"""), - rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-4R!H-R -Total Standard Deviation in ln(k): 11.540182761524994""", - longDesc = -""" -BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-4R!H-R -Total Standard Deviation in ln(k): 11.540182761524994 -""", -) - -entry( - index = 95, - label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-7C-R", - kinetics = ArrheniusBM(A=(7.92445e+11,'s^-1'), n=0, w0=(1.183e+06,'J/mol'), E0=(170162,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-7C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-7C-R - Total Standard Deviation in ln(k): 11.540182761524994"""), - rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-7C-R -Total Standard Deviation in ln(k): 11.540182761524994""", - longDesc = -""" -BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-7C-R -Total Standard Deviation in ln(k): 11.540182761524994 -""", -) - -entry( - index = 96, - label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-8R!H-R", - kinetics = ArrheniusBM(A=(7.92445e+11,'s^-1'), n=0, w0=(1.183e+06,'J/mol'), E0=(168938,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-8R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-8R!H-R + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O_Ext-4C-R_Ext-7R!H-R_Ext-8R!H-R_Ext-7R!H-R_Ext-5C-R", + kinetics = ArrheniusBM(A=(6.5e+10,'s^-1'), n=0, w0=(968000,'J/mol'), E0=(139431,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O_Ext-4C-R_Ext-7R!H-R_Ext-8R!H-R_Ext-7R!H-R_Ext-5C-R',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O_Ext-4C-R_Ext-7R!H-R_Ext-8R!H-R_Ext-7R!H-R_Ext-5C-R Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-8R!H-R + shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O_Ext-4C-R_Ext-7R!H-R_Ext-8R!H-R_Ext-7R!H-R_Ext-5C-R Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-8R!H-R +BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O_Ext-4C-R_Ext-7R!H-R_Ext-8R!H-R_Ext-7R!H-R_Ext-5C-R Total Standard Deviation in ln(k): 11.540182761524994 """, ) diff --git a/input/kinetics/families/Retroene/training/dictionary.txt b/input/kinetics/families/Retroene/training/dictionary.txt index 0e007e07a4..fb0adb2fe1 100644 --- a/input/kinetics/families/Retroene/training/dictionary.txt +++ b/input/kinetics/families/Retroene/training/dictionary.txt @@ -1976,3 +1976,30 @@ CHN 2 *4 C u0 p0 c0 {1,T} {3,S} 3 H u0 p0 c0 {2,S} +C3H5LiO2 +1 *5 O u0 p2 c0 {4,S} {6,S} +2 *1 O u0 p2 c0 {5,D} +3 *3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 *4 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +5 *2 C u0 p0 c0 {2,D} {3,S} {11,S} +6 *6 Li u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} + +C2H3LiO +1 *1 O u0 p2 c0 {2,S} {4,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {5,S} +3 *3 C u0 p0 c0 {2,D} {6,S} {7,S} +4 *6 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +CH2O-2 +1 *5 O u0 p2 c0 {2,D} +2 *4 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} diff --git a/input/kinetics/families/Retroene/training/reactions.py b/input/kinetics/families/Retroene/training/reactions.py index d6da5dfbad..24c76f1197 100644 --- a/input/kinetics/families/Retroene/training/reactions.py +++ b/input/kinetics/families/Retroene/training/reactions.py @@ -50,7 +50,7 @@ kinetics = Arrhenius(A=(3.16601e+09,'1/s'), n=1.07561, Ea=(193.552,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to Multiple Arrhenius kinetics over range 300.0-2000.0 K. """), rank = 5, shortDesc = """Calculated at CBS-QB3 by Xiaorui Dong.""", - longDesc = + longDesc = """ There are two different TS conformers (cis and trans) related to different H atom reacting. The kinetics is fitted from the sum of the individual rate coeffs. @@ -136,7 +136,7 @@ kinetics = Arrhenius(A=(2.34423e+11,'1/s'), n=0, Ea=(181.5,'kJ/mol'), T0=(1,'K'), Tmin=(602,'K'), Tmax=(694,'K')), rank = 9, shortDesc = """Measured from experiment""", - longDesc = + longDesc = """ Cited from: Vitins P, Egger K W. The thermochemical kinetics of the retro-‘ene’reactions of molecules with the general structure (allyl) XYH in the gas phase. Part IX. @@ -152,7 +152,7 @@ kinetics = Arrhenius(A=(1.23027e+11,'1/s'), n=0, Ea=(174.05,'kJ/mol'), T0=(1,'K'), Tmin=(725,'K'), Tmax=(810,'K')), rank = 9, shortDesc = """Measured from experiment""", - longDesc = + longDesc = """ Cited from: Kwart H, Sarner S F, Slutsky J. Mechanisms of thermolytic fragmentation of allyl ethers. I[J]. Journal of the American Chemical Society, 1973, 95(16): 5234-5242. @@ -166,7 +166,7 @@ kinetics = Arrhenius(A=(1.69824e+11,'1/s'), n=0, Ea=(160,'kJ/mol'), T0=(1,'K'), Tmin=(588,'K'), Tmax=(691,'K')), rank = 9, shortDesc = """Measured from experiment""", - longDesc = + longDesc = """ Cited from: Martin G, Ropero M, Avila R. Gas-phase thermolysis of sulfur compounds. Part V. Methyl allyl, diallyl and benzyl allyl sulfides[J]. Phosphorus and Sulfur @@ -181,7 +181,7 @@ kinetics = Arrhenius(A=(1e+08,'1/s'), n=1.2, Ea=(44,'kcal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1500,'K')), rank = 5, shortDesc = """calculated at CBS-QB3""", - longDesc = + longDesc = """ Cited from: Jarvis, M. W., Daily, J. W., Carstensen, H. H., Dean, A. M., Sharma, S., Dayton, D. C., ... & Nimlos, M. R. (2011). Direct detection of products from the pyrolysis @@ -196,7 +196,7 @@ kinetics = Arrhenius(A=(5.5e+07,'1/s'), n=1.6, Ea=(54,'kcal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1500,'K')), rank = 5, shortDesc = """calculated at CBS-QB3""", - longDesc = + longDesc = """ Cited from: Jarvis, M. W., Daily, J. W., Carstensen, H. H., Dean, A. M., Sharma, S., Dayton, D. C., ... & Nimlos, M. R. (2011). Direct detection of products from the pyrolysis @@ -211,7 +211,7 @@ kinetics = Arrhenius(A=(7.94328e+12,'1/s'), n=0, Ea=(44.7,'kcal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Estimated by group additivity approach""", - longDesc = + longDesc = """ Cited from: O'Neal, H., & Benson, S. (1967). A method for estimating the Arrhenius a factors for four-and six-center unimolecular reactions. The Journal of Physical Chemistry, 71(9), 2903-2921. @@ -225,7 +225,7 @@ kinetics = Arrhenius(A=(2.2e+06,'1/s'), n=0.9, Ea=(49,'kcal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1500,'K')), rank = 5, shortDesc = """calculated at CBS-QB3""", - longDesc = + longDesc = """ Cited from: Jarvis, M. W., Daily, J. W., Carstensen, H. H., Dean, A. M., Sharma, S., Dayton, D. C., ... & Nimlos, M. R. (2011). Direct detection of products from the pyrolysis @@ -240,7 +240,7 @@ kinetics = Arrhenius(A=(8.91251e+12,'1/s'), n=0, Ea=(39.4,'kcal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Estimated by group additivity approach""", - longDesc = + longDesc = """ Cited from: O'Neal, H., & Benson, S. (1967). A method for estimating the Arrhenius a factors for four-and six-center unimolecular reactions. The Journal of Physical Chemistry, 71(9), 2903-2921. @@ -254,7 +254,7 @@ kinetics = Arrhenius(A=(1.25893e+13,'1/s'), n=0, Ea=(40,'kcal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Estimated by group additivity approach""", - longDesc = + longDesc = """ Cited from: O'Neal, H., & Benson, S. (1967). A method for estimating the Arrhenius a factors for four-and six-center unimolecular reactions. The Journal of Physical Chemistry, 71(9), 2903-2921. @@ -268,7 +268,7 @@ kinetics = Arrhenius(A=(3.98107e+11,'1/s'), n=0, Ea=(36.6,'kcal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Estimated by group additivity approach""", - longDesc = + longDesc = """ Cited from: O'Neal, H., & Benson, S. (1967). A method for estimating the Arrhenius a factors for four-and six-center unimolecular reactions. The Journal of Physical Chemistry, 71(9), 2903-2921. @@ -282,7 +282,7 @@ kinetics = Arrhenius(A=(2.51189e+12,'1/s'), n=0, Ea=(43.9,'kcal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Estimated by group additivity approach""", - longDesc = + longDesc = """ Cited from: O'Neal, H., & Benson, S. (1967). A method for estimating the Arrhenius a factors for four-and six-center unimolecular reactions. The Journal of Physical Chemistry, 71(9), 2903-2921. @@ -296,7 +296,7 @@ kinetics = Arrhenius(A=(3.98107e+12,'1/s'), n=0, Ea=(43.9,'kcal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Estimated by group additivity approach""", - longDesc = + longDesc = """ Cited from: O'Neal, H., & Benson, S. (1967). A method for estimating the Arrhenius a factors for four-and six-center unimolecular reactions. The Journal of Physical Chemistry, 71(9), 2903-2921. @@ -310,7 +310,7 @@ kinetics = Arrhenius(A=(3.98107e+12,'1/s'), n=0, Ea=(36.1,'kcal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Estimated by group additivity approach""", - longDesc = + longDesc = """ Cited from: O'Neal, H., & Benson, S. (1967). A method for estimating the Arrhenius a factors for four-and six-center unimolecular reactions. The Journal of Physical Chemistry, 71(9), 2903-2921. @@ -324,7 +324,7 @@ kinetics = Arrhenius(A=(3.98107e+12,'1/s'), n=0, Ea=(43.7,'kcal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Estimated by group additivity approach""", - longDesc = + longDesc = """ Cited from: O'Neal, H., & Benson, S. (1967). A method for estimating the Arrhenius a factors for four-and six-center unimolecular reactions. The Journal of Physical Chemistry, 71(9), 2903-2921. @@ -338,7 +338,7 @@ kinetics = Arrhenius(A=(1.58489e+12,'1/s'), n=0, Ea=(45.1,'kcal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Estimated by group additivity approach""", - longDesc = + longDesc = """ Cited from: O'Neal, H., & Benson, S. (1967). A method for estimating the Arrhenius a factors for four-and six-center unimolecular reactions. The Journal of Physical Chemistry, 71(9), 2903-2921. @@ -352,7 +352,7 @@ kinetics = Arrhenius(A=(2.51189e+12,'1/s'), n=0, Ea=(41.7,'kcal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Estimated by group additivity approach""", - longDesc = + longDesc = """ Cited from: O'Neal, H., & Benson, S. (1967). A method for estimating the Arrhenius a factors for four-and six-center unimolecular reactions. The Journal of Physical Chemistry, 71(9), 2903-2921. @@ -366,7 +366,7 @@ kinetics = Arrhenius(A=(6.30957e+12,'1/s'), n=0, Ea=(44.8,'kcal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Estimated by group additivity approach""", - longDesc = + longDesc = """ Cited from: O'Neal, H., & Benson, S. (1967). A method for estimating the Arrhenius a factors for four-and six-center unimolecular reactions. The Journal of Physical Chemistry, 71(9), 2903-2921. @@ -380,7 +380,7 @@ kinetics = Arrhenius(A=(1e+13,'1/s'), n=0, Ea=(39.3,'kcal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Estimated by group additivity approach""", - longDesc = + longDesc = """ Cited from: O'Neal, H., & Benson, S. (1967). A method for estimating the Arrhenius a factors for four-and six-center unimolecular reactions. The Journal of Physical Chemistry, 71(9), 2903-2921. @@ -394,7 +394,7 @@ kinetics = Arrhenius(A=(1.99526e+12,'1/s'), n=0, Ea=(47.4,'kcal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Estimated by group additivity approach""", - longDesc = + longDesc = """ Cited from: O'Neal, H., & Benson, S. (1967). A method for estimating the Arrhenius a factors for four-and six-center unimolecular reactions. The Journal of Physical Chemistry, 71(9), 2903-2921. @@ -408,7 +408,7 @@ kinetics = Arrhenius(A=(1.58489e+12,'1/s'), n=0, Ea=(46.4,'kcal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Estimated by group additivity approach""", - longDesc = + longDesc = """ Cited from: O'Neal, H., & Benson, S. (1967). A method for estimating the Arrhenius a factors for four-and six-center unimolecular reactions. The Journal of Physical Chemistry, 71(9), 2903-2921. @@ -422,7 +422,7 @@ kinetics = Arrhenius(A=(1.58489e+12,'1/s'), n=0, Ea=(46.4,'kcal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Estimated by group additivity approach""", - longDesc = + longDesc = """ Cited from: O'Neal, H., & Benson, S. (1967). A method for estimating the Arrhenius a factors for four-and six-center unimolecular reactions. The Journal of Physical Chemistry, 71(9), 2903-2921. @@ -436,7 +436,7 @@ kinetics = Arrhenius(A=(7.94328e+11,'1/s'), n=0, Ea=(45.8,'kcal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Estimated by group additivity approach""", - longDesc = + longDesc = """ Cited from: O'Neal, H., & Benson, S. (1967). A method for estimating the Arrhenius a factors for four-and six-center unimolecular reactions. The Journal of Physical Chemistry, 71(9), 2903-2921. @@ -450,7 +450,7 @@ kinetics = Arrhenius(A=(1.58489e+12,'1/s'), n=0, Ea=(48.6,'kcal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Estimated by group additivity approach""", - longDesc = + longDesc = """ Cited from: O'Neal, H., & Benson, S. (1967). A method for estimating the Arrhenius a factors for four-and six-center unimolecular reactions. The Journal of Physical Chemistry, 71(9), 2903-2921. @@ -464,7 +464,7 @@ kinetics = Arrhenius(A=(1.58489e+12,'1/s'), n=0, Ea=(48.3,'kcal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Estimated by group additivity approach""", - longDesc = + longDesc = """ Cited from: O'Neal, H., & Benson, S. (1967). A method for estimating the Arrhenius a factors for four-and six-center unimolecular reactions. The Journal of Physical Chemistry, 71(9), 2903-2921. @@ -478,7 +478,7 @@ kinetics = Arrhenius(A=(2.23872e+12,'1/s'), n=0, Ea=(43.8,'kcal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Estimated by group additivity approach""", - longDesc = + longDesc = """ Cited from: O'Neal, H., & Benson, S. (1967). A method for estimating the Arrhenius a factors for four-and six-center unimolecular reactions. The Journal of Physical Chemistry, 71(9), 2903-2921. @@ -492,7 +492,7 @@ kinetics = Arrhenius(A=(3.98107e+12,'1/s'), n=0, Ea=(43.8,'kcal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Estimated by group additivity approach""", - longDesc = + longDesc = """ Cited from: O'Neal, H., & Benson, S. (1967). A method for estimating the Arrhenius a factors for four-and six-center unimolecular reactions. The Journal of Physical Chemistry, 71(9), 2903-2921. @@ -506,7 +506,7 @@ kinetics = Arrhenius(A=(7.94328e+12,'1/s'), n=0, Ea=(44.1,'kcal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Estimated by group additivity approach""", - longDesc = + longDesc = """ Cited from: O'Neal, H., & Benson, S. (1967). A method for estimating the Arrhenius a factors for four-and six-center unimolecular reactions. The Journal of Physical Chemistry, 71(9), 2903-2921. @@ -520,7 +520,7 @@ kinetics = Arrhenius(A=(1.19e+11,'1/s'), n=0.59, Ea=(49800,'cal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """calculated at CCSD(T)/CBS//M06-2X/cc-pVTZ""", - longDesc = + longDesc = """ Cited from: Sun, W., Tao, T., Zhang, R., Liao, H., Huang, C., Zhang, F., ... & Yang, B. (2017). Experimental and modeling efforts towards a better understanding of the high-temperature @@ -536,7 +536,7 @@ kinetics = Arrhenius(A=(1.36e+14,'1/s'), n=-0.3, Ea=(49900,'cal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """calculated at CCSD(T)/CBS//M06-2X/cc-pVTZ""", - longDesc = + longDesc = """ Cited from: Sun, W., Tao, T., Zhang, R., Liao, H., Huang, C., Zhang, F., ... & Yang, B. (2017). Experimental and modeling efforts towards a better understanding of the high-temperature @@ -552,7 +552,7 @@ kinetics = Arrhenius(A=(6.93e+08,'1/s'), n=1.27, Ea=(48500,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """calculated at CCSD(T)/CBS//M06-2X/cc-pVTZ""", - longDesc = + longDesc = """ Cited from: Sun, W., Tao, T., Zhang, R., Liao, H., Huang, C., Zhang, F., ... & Yang, B. (2017). Experimental and modeling efforts towards a better understanding of the high-temperature @@ -568,7 +568,7 @@ kinetics = Arrhenius(A=(2.0893e+13,'1/s'), n=0, Ea=(49518,'cal/mol'), T0=(1,'K'), Tmin=(900,'K'), Tmax=(1500,'K')), rank = 5, shortDesc = """calculated at G3//MP2/aug-cc-pVDZ""", - longDesc = + longDesc = """ AlAbbad, M., Giri, B. R., Szőri, M., & Farooq, A. (2017). On the high-temperature unimolecular decomposition of ethyl levulinate. Proceedings of the Combustion @@ -583,7 +583,7 @@ kinetics = Arrhenius(A=(348015,'1/s'), n=0.286, Ea=(158771,'J/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1300,'K')), rank = 5, shortDesc = """calculated at G3//MP2/aug-cc-pVDZ""", - longDesc = + longDesc = """ AlAbbad, M., Giri, B. R., Szőri, M., Viskolcz, B., & Farooq, A. (2017). A high temperature kinetic study for the thermal unimolecular decomposition of diethyl @@ -598,7 +598,7 @@ kinetics = Arrhenius(A=(127.587,'s^-1'), n=2.97303, Ea=(221.127,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 200 data points; dA = *|/ 1.52331, dn = +|- 0.0559292, dEa = +|- 0.286484 kJ/mol"""), rank = 5, shortDesc = """Calculated at CBS-QB3 using TST + 1DSHR approximation by Jeffrey Herron, Xiaorui Dong, and Duminda Ranasinghe.""", - longDesc = + longDesc = """ Calculated at CBS-QB3 using TST + 1DSHR approximation by Jeffrey Herron, Xiaorui Dong, and Duminda Ranasinghe. """, @@ -611,7 +611,7 @@ kinetics = Arrhenius(A=(34.7517,'s^-1'), n=3.09547, Ea=(214.25,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 200 data points; dA = *|/ 1.47481, dn = +|- 0.0516299, dEa = +|- 0.264462 kJ/mol"""), rank = 5, shortDesc = """Calculated at CBS-QB3 using TST + 1DSHR approximation by Jeffrey Herron, Xiaorui Dong, and Duminda Ranasinghe.""", - longDesc = + longDesc = """ Calculated at CBS-QB3 using TST + 1DSHR approximation by Jeffrey Herron, Xiaorui Dong, and Duminda Ranasinghe. """, @@ -624,7 +624,7 @@ kinetics = Arrhenius(A=(13.6131,'s^-1'), n=3.07798, Ea=(218.469,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 200 data points; dA = *|/ 1.52121, dn = +|- 0.0557459, dEa = +|- 0.285545 kJ/mol"""), rank = 5, shortDesc = """Calculated at CBS-QB3 using TST + 1DSHR approximation by Jeffrey Herron, Xiaorui Dong, and Duminda Ranasinghe.""", - longDesc = + longDesc = """ Calculated at CBS-QB3 using TST + 1DSHR approximation by Jeffrey Herron, Xiaorui Dong, and Duminda Ranasinghe. """, @@ -637,7 +637,7 @@ kinetics = Arrhenius(A=(7.78487,'s^-1'), n=3.40032, Ea=(211.103,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 200 data points; dA = *|/ 1.70197, dn = +|- 0.0706665, dEa = +|- 0.361972 kJ/mol"""), rank = 5, shortDesc = """Calculated at CBS-QB3 using TST + 1DSHR approximation by Jeffrey Herron, Xiaorui Dong, and Duminda Ranasinghe.""", - longDesc = + longDesc = """ Calculated at CBS-QB3 using TST + 1DSHR approximation by Jeffrey Herron, Xiaorui Dong, and Duminda Ranasinghe. """, @@ -650,7 +650,7 @@ kinetics = Arrhenius(A=(171001,'s^-1'), n=2.19797, Ea=(217.237,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 200 data points; dA = *|/ 1.46775, dn = +|- 0.050992, dEa = +|- 0.261195 kJ/mol"""), rank = 5, shortDesc = """Calculated at CBS-QB3 using TST + 1DSHR approximation by Jeffrey Herron, Xiaorui Dong, and Duminda Ranasinghe.""", - longDesc = + longDesc = """ Calculated at CBS-QB3 using TST + 1DSHR approximation by Jeffrey Herron, Xiaorui Dong, and Duminda Ranasinghe. """, @@ -663,7 +663,7 @@ kinetics = Arrhenius(A=(13104.2,'s^-1'), n=2.29082, Ea=(214.941,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 200 data points; dA = *|/ 1.43309, dn = +|- 0.0478167, dEa = +|- 0.24493 kJ/mol"""), rank = 5, shortDesc = """Calculated at CBS-QB3 using TST + 1DSHR approximation by Jeffrey Herron, Xiaorui Dong, and Duminda Ranasinghe.""", - longDesc = + longDesc = """ Calculated at CBS-QB3 using TST + 1DSHR approximation by Jeffrey Herron, Xiaorui Dong, and Duminda Ranasinghe. """, @@ -676,7 +676,7 @@ kinetics = Arrhenius(A=(6102.65,'s^-1'), n=2.55399, Ea=(214.789,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 200 data points; dA = *|/ 1.35527, dn = +|- 0.0403969, dEa = +|- 0.206924 kJ/mol"""), rank = 5, shortDesc = """Calculated at CBS-QB3 using TST + 1DSHR approximation by Jeffrey Herron, Xiaorui Dong, and Duminda Ranasinghe.""", - longDesc = + longDesc = """ Calculated at CBS-QB3 using TST + 1DSHR approximation by Jeffrey Herron, Xiaorui Dong, and Duminda Ranasinghe. """, @@ -689,7 +689,7 @@ kinetics = Arrhenius(A=(3416.42,'s^-1'), n=2.62955, Ea=(212.275,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 200 data points; dA = *|/ 1.33575, dn = +|- 0.0384693, dEa = +|- 0.19705 kJ/mol"""), rank = 5, shortDesc = """Calculated at CBS-QB3 using TST + 1DSHR approximation by Jeffrey Herron, Xiaorui Dong, and Duminda Ranasinghe.""", - longDesc = + longDesc = """ Calculated at CBS-QB3 using TST + 1DSHR approximation by Jeffrey Herron, Xiaorui Dong, and Duminda Ranasinghe. """, @@ -702,7 +702,7 @@ kinetics = Arrhenius(A=(918.473,'s^-1'), n=2.68918, Ea=(213.037,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 200 data points; dA = *|/ 1.44504, dn = +|- 0.0489194, dEa = +|- 0.250578 kJ/mol"""), rank = 5, shortDesc = """Calculated at CBS-QB3 using TST + 1DSHR approximation by Jeffrey Herron, Xiaorui Dong, and Duminda Ranasinghe.""", - longDesc = + longDesc = """ Calculated at CBS-QB3 using TST + 1DSHR approximation by Jeffrey Herron, Xiaorui Dong, and Duminda Ranasinghe. """, @@ -715,7 +715,7 @@ kinetics = Arrhenius(A=(3.21309,'s^-1'), n=3.32108, Ea=(220.256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 200 data points; dA = *|/ 1.52174, dn = +|- 0.0557923, dEa = +|- 0.285783 kJ/mol"""), rank = 5, shortDesc = """Calculated at CBS-QB3 using TST + 1DSHR approximation by Jeffrey Herron, Xiaorui Dong, and Duminda Ranasinghe.""", - longDesc = + longDesc = """ Calculated at CBS-QB3 using TST + 1DSHR approximation by Jeffrey Herron, Xiaorui Dong, and Duminda Ranasinghe. """, @@ -728,7 +728,7 @@ kinetics = Arrhenius(A=(3.7605e+06,'s^-1'), n=1.80968, Ea=(236.043,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 200 data points; dA = *|/ 1.60655, dn = +|- 0.0629992, dEa = +|- 0.322699 kJ/mol"""), rank = 5, shortDesc = """Calculated at CBS-QB3 using TST + 1DSHR approximation by Jeffrey Herron, Xiaorui Dong, and Duminda Ranasinghe.""", - longDesc = + longDesc = """ Calculated at CBS-QB3 using TST + 1DSHR approximation by Jeffrey Herron, Xiaorui Dong, and Duminda Ranasinghe. """, @@ -741,7 +741,7 @@ kinetics = Arrhenius(A=(1.2279e+08,'s^-1'), n=1.36832, Ea=(234.848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 200 data points; dA = *|/ 1.45449, dn = +|- 0.049786, dEa = +|- 0.255017 kJ/mol"""), rank = 5, shortDesc = """Calculated at CBS-QB3 using TST + 1DSHR approximation by Jeffrey Herron, Xiaorui Dong, and Duminda Ranasinghe.""", - longDesc = + longDesc = """ Calculated at CBS-QB3 using TST + 1DSHR approximation by Jeffrey Herron, Xiaorui Dong, and Duminda Ranasinghe. """, @@ -754,7 +754,7 @@ kinetics = Arrhenius(A=(1.13509e+12,'s^-1'), n=0.169307, Ea=(240.476,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 200 data points; dA = *|/ 1.14422, dn = +|- 0.0179031, dEa = +|- 0.0917044 kJ/mol"""), rank = 5, shortDesc = """Calculated at CBS-QB3 using TST + 1DSHR approximation by Jeffrey Herron, Xiaorui Dong, and Duminda Ranasinghe.""", - longDesc = + longDesc = """ Calculated at CBS-QB3 using TST + 1DSHR approximation by Jeffrey Herron, Xiaorui Dong, and Duminda Ranasinghe. """, @@ -767,7 +767,7 @@ kinetics = Arrhenius(A=(6.05189e+12,'s^-1'), n=0.0499164, Ea=(232.901,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 200 data points; dA = *|/ 1.22917, dn = +|- 0.0274189, dEa = +|- 0.140447 kJ/mol"""), rank = 5, shortDesc = """Calculated at CBS-QB3 using TST + 1DSHR approximation by Jeffrey Herron, Xiaorui Dong, and Duminda Ranasinghe.""", - longDesc = + longDesc = """ Calculated at CBS-QB3 using TST + 1DSHR approximation by Jeffrey Herron, Xiaorui Dong, and Duminda Ranasinghe. """, @@ -780,7 +780,7 @@ kinetics = Arrhenius(A=(9.91109e+07,'s^-1'), n=1.51788, Ea=(236.313,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 200 data points; dA = *|/ 1.50331, dn = +|- 0.0541732, dEa = +|- 0.277489 kJ/mol"""), rank = 5, shortDesc = """Calculated at CBS-QB3 using TST + 1DSHR approximation by Jeffrey Herron, Xiaorui Dong, and Duminda Ranasinghe.""", - longDesc = + longDesc = """ Calculated at CBS-QB3 using TST + 1DSHR approximation by Jeffrey Herron, Xiaorui Dong, and Duminda Ranasinghe. """, @@ -793,7 +793,7 @@ kinetics = Arrhenius(A=(4838.42,'s^-1'), n=2.3826, Ea=(221.139,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 200 data points; dA = *|/ 1.44929, dn = +|- 0.04931, dEa = +|- 0.252579 kJ/mol"""), rank = 5, shortDesc = """Calculated at CBS-QB3 using TST + 1DSHR approximation by Jeffrey Herron, Xiaorui Dong, and Duminda Ranasinghe.""", - longDesc = + longDesc = """ Calculated at CBS-QB3 using TST + 1DSHR approximation by Jeffrey Herron, Xiaorui Dong, and Duminda Ranasinghe. """, @@ -806,7 +806,7 @@ kinetics = Arrhenius(A=(669082,'s^-1'), n=2.05353, Ea=(215.947,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 200 data points; dA = *|/ 1.26289, dn = +|- 0.0310154, dEa = +|- 0.158869 kJ/mol"""), rank = 5, shortDesc = """Calculated at CBS-QB3 using TST + 1DSHR approximation by Jeffrey Herron, Xiaorui Dong, and Duminda Ranasinghe.""", - longDesc = + longDesc = """ Calculated at CBS-QB3 using TST + 1DSHR approximation by Jeffrey Herron, Xiaorui Dong, and Duminda Ranasinghe. """, @@ -819,7 +819,7 @@ kinetics = Arrhenius(A=(2.4836e+09,'s^-1'), n=1.04991, Ea=(238.94,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 200 data points; dA = *|/ 1.28482, dn = +|- 0.0333034, dEa = +|- 0.170589 kJ/mol"""), rank = 5, shortDesc = """Calculated at CBS-QB3 using TST + 1DSHR approximation by Jeffrey Herron, Xiaorui Dong, and Duminda Ranasinghe.""", - longDesc = + longDesc = """ Calculated at CBS-QB3 using TST + 1DSHR approximation by Jeffrey Herron, Xiaorui Dong, and Duminda Ranasinghe. """, @@ -832,7 +832,7 @@ kinetics = Arrhenius(A=(1.89231e+07,'s^-1'), n=1.41637, Ea=(213.544,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 200 data points; dA = *|/ 1.17678, dn = +|- 0.0216307, dEa = +|- 0.110798 kJ/mol"""), rank = 5, shortDesc = """Calculated at CBS-QB3 using TST + 1DSHR approximation by Jeffrey Herron, Xiaorui Dong, and Duminda Ranasinghe.""", - longDesc = + longDesc = """ Calculated at CBS-QB3 using TST + 1DSHR approximation by Jeffrey Herron, Xiaorui Dong, and Duminda Ranasinghe. """, @@ -845,7 +845,7 @@ kinetics = Arrhenius(A=(5.75702e+08,'s^-1'), n=1.30992, Ea=(238.61,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 200 data points; dA = *|/ 1.87631, dn = +|- 0.083625, dEa = +|- 0.428349 kJ/mol"""), rank = 5, shortDesc = """Calculated at CBS-QB3 using TST + 1DSHR approximation by Jeffrey Herron, Xiaorui Dong, and Duminda Ranasinghe.""", - longDesc = + longDesc = """ Calculated at CBS-QB3 using TST + 1DSHR approximation by Jeffrey Herron, Xiaorui Dong, and Duminda Ranasinghe. """, @@ -858,7 +858,7 @@ kinetics = Arrhenius(A=(3.86302e+06,'s^-1'), n=1.81611, Ea=(228.248,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 3.23831, dn = +|- 0.155918, dEa = +|- 0.803992 kJ/mol"""), rank = 4, shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", - longDesc = + longDesc = """ Original entry: r001085 <=> p001091_0 + p001091_1 Calculated by Kevin Spiekermann @@ -875,13 +875,56 @@ kinetics = Arrhenius(A=(9.54463e+09,'s^-1'), n=0.829688, Ea=(151.966,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.298, dn = +|- 0.034609, dEa = +|- 0.178462 kJ/mol"""), rank = 4, shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", - longDesc = + longDesc = """ Original entry: r005588 <=> p005591_0 + p001091_1 Calculated by Kevin Spiekermann opt, freq: wB97X-D3/def2-TZVP sp: CCSD(T)-F12a/cc-pVDZ-F12 All species include systematic conformer search and 1D rotor scans -""", +""" ) +entry( + index = 67, + label = "C3H5LiO2 <=> C2H3LiO + CH2O-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.46545e+14,'s^-1'), n=0.20628, Ea=(62.2385,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.7509029646949823,B=2.006218503247397,E=1.143393868363932,L=8.571412669855551,A=0.5404851704510933,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryKinetics +Original entry: O=CCCO[Li] <=> [Li]OC=C + C=O +TS method summary for TS10 in O=CCCO[Li] <=> [Li]OC=C + C=O: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +Li 0.67050684 -1.60390085 -0.36093039 +O -0.92604375 -1.15828311 -0.03727727 +C -1.60083705 -0.10816047 0.33621254 +O 2.05006768 -0.34074837 0.03435938 +C 1.84701267 0.85995531 0.09314486 +C -1.65781511 1.09798726 -0.28717014 +H -2.17928322 -0.21866717 1.26598488 +H 0.96975439 1.32395018 -0.38007248 +H 2.53532757 1.50855856 0.65878630 +H -1.19345872 1.25604363 -1.25688972 +H -2.27676986 1.89077262 0.11390132 + +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 6], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molTwo consecutive points are inconsistent by more than 6.68 kJ/mol +* Invalidated! pivots: [3, 6], dihedral: [2, 3, 6, 10], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. +ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvpused COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 1179.836010787957 J/mol +""", +) diff --git a/input/kinetics/families/Substitution_O/groups.py b/input/kinetics/families/Substitution_O/groups.py index e85999941a..d4432d935d 100644 --- a/input/kinetics/families/Substitution_O/groups.py +++ b/input/kinetics/families/Substitution_O/groups.py @@ -34,7 +34,7 @@ 1 *1 O u0 {2,S} {3,S} 2 *2 R u[0,1] {1,S} 3 R u0 {1,S} -4 *3 [H,C,O,N,S] u[1,2] +4 *3 [H,C,O,N,S,Li] u[1,2] """, kinetics = None, ) diff --git a/input/kinetics/families/Substitution_O/training/dictionary.txt b/input/kinetics/families/Substitution_O/training/dictionary.txt index 42d84e28d9..b1d9aadddf 100644 --- a/input/kinetics/families/Substitution_O/training/dictionary.txt +++ b/input/kinetics/families/Substitution_O/training/dictionary.txt @@ -1844,3 +1844,31 @@ C2H6O2-4 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} +CH3LiO +1 *1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 *2 Li u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +Li +multiplicity 2 +1 *2 Li u1 p0 c0 + +HLiO +1 *1 O u0 p2 c0 {2,S} {3,S} +2 *2 Li u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +C2H5LiO +1 *1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 *2 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + diff --git a/input/kinetics/families/Substitution_O/training/reactions.py b/input/kinetics/families/Substitution_O/training/reactions.py index 65fba7f165..c4ae483ac1 100644 --- a/input/kinetics/families/Substitution_O/training/reactions.py +++ b/input/kinetics/families/Substitution_O/training/reactions.py @@ -1719,3 +1719,330 @@ """, ) +entry( + index = 128, + label = "CH3LiO + C2H5-2 <=> C3H8O-6 + Li", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00266112,'cm^3/(mol*s)'), n=4.54216, Ea=(65.2952,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryKinetics +Original entry: [Li]OC + C[CH2] <=> [Li] + COCC +TS method summary for TS2 in [Li]OC + C[CH2] <=> [Li] + COCC: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +Li 0.95543900 -2.06606100 0.49168200 +C -1.75006400 0.40919300 0.35197900 +C -0.92556700 -0.39675200 -0.59963000 +O 0.88790900 -0.39946500 0.11588300 +C 1.47810800 0.86505900 -0.03509700 +H -1.29395600 1.37884800 0.56898500 +H -1.90037200 -0.11068200 1.30024000 +H -2.74501400 0.61653300 -0.07202800 +H -1.15395000 -1.45760200 -0.67306700 +H -0.66073800 0.05265400 -1.54957700 +H 1.04427800 1.60592100 0.65130900 +H 1.36341600 1.24189300 -1.06273700 +H 2.55152500 0.80698400 0.17628500 + +1D rotors: +pivots: [2, 3], dihedral: [6, 2, 3, 9], rotor symmetry: 3, max scan energy: 4.07 kJ/mol +* Invalidated! pivots: [4, 5], dihedral: [1, 4, 5, 11], invalidation reason: Two consecutive points are inconsistent by more than 0.60 kJ/molTwo consecutive points are inconsistent by more than 0.75 kJ/molTwo consecutive points are inconsistent by more than 0.80 kJ/mol +ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvp +""", +) + +entry( + index = 129, + label = "HLiO + H <=> H2O + Li", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.03649e+11,'cm^3/(mol*s)'), n=0.812216, Ea=(-21.6525,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.6576610150461983,B=2.4435784684265482,E=0.404796645816695,L=7.698368077501874,A=0.9750486732350473,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryKinetics +Original entry: [Li]O + [H] <=> [Li] + O +TS method summary for TS9 in [Li]O + [H] <=> [Li] + O: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 1 + +Optimized TS geometry: +Li 1.28826489 0.18010119 0.00207350 +O -0.36733064 0.11184220 0.00745957 +H 0.39396705 -1.32898954 -0.00633395 +H -1.27901258 -0.17912694 0.00905353 + + +No rotors considered for this TS. +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 2114.547977695349 J/mol +""", +) + +entry( + index = 130, + label = "CH3LiO + H <=> CH4O-2 + Li", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.47113e+11,'cm^3/(mol*s)'), n=0.774968, Ea=(-24.6724,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.4067121409688057,B=1.4628968939845368,E=0.9656443938025181,L=7.661570379273675,A=0.443175955652443,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryKinetics +Original entry: [Li]OC + [H] <=> [Li] + CO +TS method summary for TS11 in [Li]OC + [H] <=> [Li] + CO: +Methods that successfully generated a TS guess: +user guess 0,user guess 0, +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 1 + +Optimized TS geometry: +Li 2.05286763 0.11494012 -0.00863872 +O 0.38320517 0.12959365 -0.00264163 +C -1.00062168 -0.00723588 -0.00489942 +H 0.96172040 -1.23025812 0.00873654 +H -1.46633645 0.98431418 -0.00871499 +H -1.35936775 -0.54162168 0.88336582 +H -1.35623697 -0.54719021 -0.89107706 + +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 5], rotor symmetry: 1, max scan energy: 0.65 kJ/mol (set as a FreeRotor) +ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvpused COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 1321.823066484516 J/mol +""", +) + +entry( + index = 131, + label = "HLiO + CH3-2 <=> CH4O-3 + Li", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.07712e+06,'cm^3/(mol*s)'), n=2.28023, Ea=(85.5904,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.4173362998736376,B=2.357499252462657,E=0.5167298959343533,L=7.9017680525604375,A=1.0064038665607862,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryKinetics +Original entry: [Li]O + [CH3] <=> [Li] + CO +TS method summary for TS12 in [Li]O + [CH3] <=> [Li] + CO: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 1 + +Optimized TS geometry: +Li -0.28748200 -0.18010600 1.00319500 +O 0.86993900 0.39784300 -0.11608000 +C 2.59811800 -0.51057100 -0.06290500 +H 0.96229700 1.06152900 -0.80658800 +H 3.25030100 0.31559600 0.18187100 +H 2.64875300 -0.90201200 -1.06889700 +H 2.43978600 -1.23892300 0.72228500 + + +No rotors considered for this TS. +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 2046.4105178239631 J/mol +""", +) + +entry( + index = 132, + label = "HLiO + C2H5-2 <=> C2H6O-5 + Li", + degeneracy = 1.0, + kinetics = Arrhenius(A=(26.5507,'cm^3/(mol*s)'), n=3.72095, Ea=(84.1068,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.9913576154323054,B=3.1755887609180435,E=-0.2623364392566645,L=7.244831699370673,A=0.5572363451823703,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryKinetics +Original entry: [Li]O + C[CH2] <=> [Li] + CCO +TS method summary for TS15 in [Li]O + C[CH2] <=> [Li] + CCO: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +Li -2.57304700 0.27516400 -0.65750400 +C 1.54543100 -0.31294900 -0.20991200 +C 0.50691500 0.68250500 0.19066600 +O -1.20609000 -0.34489700 0.18644900 +H 1.31703400 -0.75838900 -1.18091300 +H 2.53974800 0.15487200 -0.28938100 +H 1.63329600 -1.12303200 0.51949300 +H 0.22894600 1.43785900 -0.53575000 +H 0.48492400 1.02184600 1.21876200 +H -1.09958300 -1.00876300 0.87538500 + +1D rotors: +pivots: [2, 3], dihedral: [5, 2, 3, 8], rotor symmetry: 3, max scan energy: 5.59 kJ/mol +ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvpused COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 1614.986893512281 J/mol +""", +) + +entry( + index = 133, + label = "C2H5LiO + H <=> C2H6O-3 + Li", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.77483e+09,'cm^3/(mol*s)'), n=1.18598, Ea=(-23.16,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=-8.623486006056842,B=14.917486429580572,E=-5.719694357458241,L=40.120001635540106,A=-6.502228345652631,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryKinetics +Original entry: [Li]OCC + [H] <=> [Li] + CCO +TS method summary for TS16 in [Li]OCC + [H] <=> [Li] + CCO: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +Li 2.49143616 0.55729277 -0.12525674 +C -1.41113872 0.44040349 -0.02571704 +C -0.33003762 -0.62547457 0.03698411 +O 0.94967788 -0.09370527 -0.11768223 +H -1.37208971 0.96882848 -0.98064514 +H -2.40427692 -0.00332329 0.08351568 +H -1.26743662 1.17043881 0.77319839 +H -0.49296294 -1.36694873 -0.75554854 +H -0.39930548 -1.16567232 0.99075815 +H 1.34235779 0.48281906 1.16520496 + +1D rotors: +pivots: [2, 3], dihedral: [5, 2, 3, 4], rotor symmetry: 3, max scan energy: 13.87 kJ/mol +pivots: [3, 4], dihedral: [2, 3, 4, 1], rotor symmetry: 1, max scan energy: 0.52 kJ/mol (set as a FreeRotor) +ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvpused COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 1.736364652060729e-05 J/mol +""", +) + +entry( + index = 134, + label = "CH3LiO + CH3-2 <=> C2H6O-4 + Li", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3026.56,'cm^3/(mol*s)'), n=2.80221, Ea=(80.834,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.223920620501668,B=0.8264175269682525,E=0.40415741933873844,L=5.605210034978575,A=0.4397271958947774,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryKinetics +Original entry: [Li]OC + [CH3] <=> [Li] + COC +TS method summary for TS1 in [Li]OC + [CH3] <=> [Li] + COC: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 1 + +Optimized TS geometry: +Li 6.51706400 -1.13632600 -3.21539400 +C 4.02423400 -1.41606000 -2.34418400 +O 5.56418700 -0.34050500 -2.05108800 +C 5.26882800 0.60085300 -1.05050100 +H 3.90830800 -1.82877700 -1.35110600 +H 4.26586000 -2.13817000 -3.11854700 +H 3.32573800 -0.64407500 -2.63764800 +H 4.99996100 0.11042200 -0.10400400 +H 4.43692100 1.25540800 -1.34741500 +H 6.14543300 1.23014000 -0.86797000 + +1D rotors: +* Invalidated! pivots: [3, 4], dihedral: [1, 3, 4, 8], invalidation reason: Two consecutive points are inconsistent by more than 1.40 kJ/molTwo consecutive points are inconsistent by more than 1.52 kJ/mol But unable to propose troubleshooting methods. +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 1526.5386694571223 J/mol +""", +) + +entry( + index = 135, + label = "C2H5LiO + CH3-2 <=> C3H8O-7 + Li", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.09569,'cm^3/(mol*s)'), n=3.2546, Ea=(82.2788,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.091886494292463,B=0.5254418313743373,E=1.2963729646265112,L=5.721969023897385,A=0.6575614317431779,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryKinetics +Original entry: [Li]OCC + [CH3] <=> [Li] + COCC +TS method summary for TS3 in [Li]OCC + [CH3] <=> [Li] + COCC: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 1 + +Optimized TS geometry: +Li -2.74010800 -4.87944000 -2.74685100 +C -2.29023200 -1.71339600 -1.09005000 +C -3.11923600 -1.87939400 -2.35977600 +O -3.12657200 -3.21901700 -2.79202100 +C -4.17095700 -3.35427200 -4.36839000 +H -1.25332700 -2.01355600 -1.26099300 +H -2.69616100 -2.32265000 -0.27855700 +H -2.29596500 -0.66546600 -0.76876900 +H -4.14967400 -1.54173400 -2.17015500 +H -2.70920200 -1.23314600 -3.15098300 +H -3.61682000 -2.67724300 -5.00431900 +H -5.11687000 -2.99859300 -3.98292400 +H -4.16500100 -4.39266700 -4.68634200 + +1D rotors: +pivots: [2, 3], dihedral: [6, 2, 3, 4], rotor symmetry: 3, max scan energy: 15.23 kJ/mol +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 1], invalidation reason: Two consecutive points are inconsistent by more than 6.75 kJ/molTwo consecutive points are inconsistent by more than 6.75 kJ/molTwo consecutive points are inconsistent by more than 6.64 kJ/mol +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 1616.2708289398845 J/mol +""", +) + diff --git a/input/kinetics/families/Surface_Adsorption_Single/groups.py b/input/kinetics/families/Surface_Adsorption_Single/groups.py index 1dfa19329c..b1c84cd7af 100644 --- a/input/kinetics/families/Surface_Adsorption_Single/groups.py +++ b/input/kinetics/families/Surface_Adsorption_Single/groups.py @@ -33,7 +33,7 @@ group = """ multiplicity [2] -1 *1 R u1 +1 *1 [H,C,N,O,S,F,Cl,Br] u1 """, kinetics = None, ) @@ -214,7 +214,7 @@ L2: C L3: C-H L3: CH=O - L3: CH2-H + L3: CH2-H L2: N L3: N=O L2: O diff --git a/input/kinetics/families/Surface_Carbonate_2F_Decomposition/groups.py b/input/kinetics/families/Surface_Carbonate_2F_Decomposition/groups.py new file mode 100644 index 0000000000..a901917a7c --- /dev/null +++ b/input/kinetics/families/Surface_Carbonate_2F_Decomposition/groups.py @@ -0,0 +1,69 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface_Carbonate_2F_Decomposition/groups" +shortDesc = u"" +longDesc = u""" +""" + +template(reactants=["CarbonateRing","SurfaceSite1","SurfaceSite2"], products=["FX","CO","ORROX"], ownReverse=False) + +reverse = "Surface_Carbonate_2F_Addition" + +#autoGenerated=True +reactantNum=3 +productNum=3 + +recipe(actions=[ + ['BREAK_BOND', '*1', 1, '*4'], + ['BREAK_BOND', '*2', 1, '*3'], + ['CHANGE_BOND', '*1', 1, '*2'], + ['FORM_BOND', '*3', 1, '*5'], + ['FORM_BOND', '*4', 1, '*6'], +]) + +entry( + index = 1, + label = "CarbonateRing", + group = +""" +1 O u0 p2 {2,D} +2 C u0 p0 {1,D} {3,S} {4,S} +3 O u0 p2 {2,S} {5,S} +4 O u0 p2 {2,S} {6,S} +5 *1 R!H u0 px cx {6,[S,D]} {3,S} {8,S} +6 *2 R!H u0 px cx {5,[S,D]} {4,S} {7,S} +7 *3 F u0 p3 c0 {6,S} +8 *4 F u0 p3 c0 {5,S} +""", + kinetics = None, +) + +entry( + index = 1, + label = "SurfaceSite1", + group = +""" +1 *5 Xv u0 p0 c0 +""", + kinetics = None, +) + +entry( + index = 1, + label = "SurfaceSite2", + group = +""" +1 *6 Xv u0 p0 c0 +""", + kinetics = None, +) + + +tree( +""" +L1: CarbonateRing +L1: SurfaceSite1 +L1: SurfaceSite2 +""" +) diff --git a/input/kinetics/families/Surface_Carbonate_2F_Decomposition/rules.py b/input/kinetics/families/Surface_Carbonate_2F_Decomposition/rules.py new file mode 100644 index 0000000000..db2ca2390b --- /dev/null +++ b/input/kinetics/families/Surface_Carbonate_2F_Decomposition/rules.py @@ -0,0 +1,23 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface_Carbonate_F_CO_Decomposition/rules" +shortDesc = u"" +longDesc = u""" +""" + +entry( + index = 1, + label = "CarbonateRing;SurfaceSite1;SurfaceSite2", + kinetics = StickingCoefficientBEP( + A = 0.2, + n = 0, + alpha = 0, + E0 = (0, 'kcal/mol'), + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + ), + rank = 0, + shortDesc = u"""Default""", + longDesc = u"""""" +) diff --git a/input/kinetics/families/Surface_Carbonate_2F_Decomposition/training/dictionary.txt b/input/kinetics/families/Surface_Carbonate_2F_Decomposition/training/dictionary.txt new file mode 100644 index 0000000000..98dff0f0d5 --- /dev/null +++ b/input/kinetics/families/Surface_Carbonate_2F_Decomposition/training/dictionary.txt @@ -0,0 +1,136 @@ +H* +1 *5 X u0 p0 c0 {2,S} +2 *4 H u0 p0 c0 {1,S} + +CO2* +1 O u0 p2 c0 {3,D} +2 *2 O u0 p2 c0 {3,D} +3 *3 C u0 p0 c0 {1,D} {2,D} +4 *1 X u0 p0 c0 + +X_5 +1 *5 X u0 p0 c0 + +HCOO* +1 *2 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 *3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 *4 H u0 p0 c0 {3,S} +5 *1 X u0 p0 c0 {1,S} + +CH3O2* +1 *4 O u0 p2 c0 {3,S} {6,S} +2 *2 O u0 p2 c0 {3,S} {7,S} +3 *3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 {2,S} + +CH2O* +1 *2 O u0 p2 c0 {2,D} +2 *3 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 + +OH* +1 *4 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *5 X u0 p0 c0 {1,S} + +CH3O_1* +1 *2 O u0 p2 c0 {2,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} + +COOH* +1 *3 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {5,S} +4 *4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {3,S} + +CO2_2* +1 O u0 p2 c0 {3,D} +2 *3 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 *1 X u0 p0 c0 + +CH2O_2* +1 *3 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 + +CH2OH* +1 *3 O u0 p2 c0 {2,S} {5,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *4 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 {2,S} + +HCOOH* +1 O u0 p2 c0 {3,S} {5,S} +2 *2 O u0 p2 c0 {3,D} +3 *3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 + +CH3O2_2* +1 O u0 p2 c0 {3,S} {6,S} +2 *2 O u0 p2 c0 {3,S} {7,S} +3 *3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 *4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 {2,S} + +CH3O_5* +1 *4 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {1,S} + +H2COOCH3* +1 *2 O u0 p2 c0 {2,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {5,S} {10,S} +3 *4 O u0 p2 c0 {2,S} {4,S} +4 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 *1 X u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} + +HCOOCH3* +1 *2 O u0 p2 c0 {2,D} +2 *3 C u0 p0 c0 {1,D} {3,S} {5,S} +3 O u0 p2 c0 {2,S} {4,S} +4 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 *1 X u0 p0 c0 + +H2COOCH3_2* +1 *2 O u0 p2 c0 {2,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {5,S} {10,S} +3 O u0 p2 c0 {2,S} {4,S} +4 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 *1 X u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} diff --git a/input/kinetics/families/Surface_Carbonate_2F_Decomposition/training/reactions.py b/input/kinetics/families/Surface_Carbonate_2F_Decomposition/training/reactions.py new file mode 100644 index 0000000000..1a62231158 --- /dev/null +++ b/input/kinetics/families/Surface_Carbonate_2F_Decomposition/training/reactions.py @@ -0,0 +1,9 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface_Carbonate_Deposition_vdW/training" +shortDesc = u"Reaction kinetics used to generate rate rules" +longDesc = u""" +Put kinetic parameters for specific reactions in this file to use as a +training set for generating rate rules to populate this kinetics family. +""" diff --git a/input/kinetics/families/Surface_Carbonate_CO_2F_Decomposition/groups.py b/input/kinetics/families/Surface_Carbonate_CO_2F_Decomposition/groups.py new file mode 100644 index 0000000000..76e420ecde --- /dev/null +++ b/input/kinetics/families/Surface_Carbonate_CO_2F_Decomposition/groups.py @@ -0,0 +1,76 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface_Carbonate_CO_2F_Decomposition/groups" +shortDesc = u"" +longDesc = u""" +""" + +template(reactants=["CarbonateRing","SurfaceSite1","SurfaceSite2"], products=["XF","XF-2","CO","ORRO"], ownReverse=False) + +reverse = "Surface_Carbonate_CO_2F_Addition" + +#autoGenerated=True +reactantNum=3 +productNum=4 +irreversible=True + +recipe(actions=[ + ['BREAK_BOND', '*2', 1, '*3'], + ['BREAK_BOND', '*2', 1, '*4'], + ['CHANGE_BOND', '*1', 1, '*2'], + ['LOSE_PAIR', '*1', '1'], + ['GAIN_PAIR', '*2', '1'], + ['BREAK_BOND', '*5', 1, '*7'], + ['BREAK_BOND', '*6', 1, '*8'], + ['FORM_BOND', '*7', 1, '*9'], + ['FORM_BOND', '*8', 1, '*10'], + ['CHANGE_BOND', '*3', 1, '*5'], + ['CHANGE_BOND', '*4', 1, '*6'], +]) + +entry( + index = 1, + label = "CarbonateRing", + group = +""" +1 *1 O u0 p2 {2,D} +2 *2 C u0 p0 {1,D} {3,S} {4,S} +3 *3 O u0 p2 {2,S} {5,S} +4 *4 O u0 p2 {2,S} {6,S} +5 *5 R!H u0 px cx {6,[S,D]} {3,S} {7,S} +6 *6 R!H u0 px cx {5,[S,D]} {4,S} {8,S} +7 *7 F u0 p3 c0 {5,S} +8 *8 F u0 p3 c0 {6,S} +""", + kinetics = None, +) + +entry( + index = 1, + label = "SurfaceSite1", + group = +""" +1 *9 Xv u0 p0 c0 +""", + kinetics = None, +) + +entry( + index = 1, + label = "SurfaceSite2", + group = +""" +1 *10 Xv u0 p0 c0 +""", + kinetics = None, +) + + +tree( +""" +L1: CarbonateRing +L1: SurfaceSite1 +L1: SurfaceSite2 +""" +) diff --git a/input/kinetics/families/Surface_Carbonate_CO_2F_Decomposition/rules.py b/input/kinetics/families/Surface_Carbonate_CO_2F_Decomposition/rules.py new file mode 100644 index 0000000000..115d2ae98a --- /dev/null +++ b/input/kinetics/families/Surface_Carbonate_CO_2F_Decomposition/rules.py @@ -0,0 +1,23 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface_Carbonate_CO_2F_Decomposition/rules" +shortDesc = u"" +longDesc = u""" +""" + +entry( + index = 1, + label = "CarbonateRing;SurfaceSite1;SurfaceSite2", + kinetics = StickingCoefficientBEP( + A = 0.2, + n = 0, + alpha = 0, + E0 = (0, 'kcal/mol'), + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + ), + rank = 0, + shortDesc = u"""Default""", + longDesc = u"""""" +) diff --git a/input/kinetics/families/Surface_Carbonate_CO_2F_Decomposition/training/dictionary.txt b/input/kinetics/families/Surface_Carbonate_CO_2F_Decomposition/training/dictionary.txt new file mode 100644 index 0000000000..98dff0f0d5 --- /dev/null +++ b/input/kinetics/families/Surface_Carbonate_CO_2F_Decomposition/training/dictionary.txt @@ -0,0 +1,136 @@ +H* +1 *5 X u0 p0 c0 {2,S} +2 *4 H u0 p0 c0 {1,S} + +CO2* +1 O u0 p2 c0 {3,D} +2 *2 O u0 p2 c0 {3,D} +3 *3 C u0 p0 c0 {1,D} {2,D} +4 *1 X u0 p0 c0 + +X_5 +1 *5 X u0 p0 c0 + +HCOO* +1 *2 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 *3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 *4 H u0 p0 c0 {3,S} +5 *1 X u0 p0 c0 {1,S} + +CH3O2* +1 *4 O u0 p2 c0 {3,S} {6,S} +2 *2 O u0 p2 c0 {3,S} {7,S} +3 *3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 {2,S} + +CH2O* +1 *2 O u0 p2 c0 {2,D} +2 *3 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 + +OH* +1 *4 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *5 X u0 p0 c0 {1,S} + +CH3O_1* +1 *2 O u0 p2 c0 {2,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} + +COOH* +1 *3 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {5,S} +4 *4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {3,S} + +CO2_2* +1 O u0 p2 c0 {3,D} +2 *3 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 *1 X u0 p0 c0 + +CH2O_2* +1 *3 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 + +CH2OH* +1 *3 O u0 p2 c0 {2,S} {5,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *4 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 {2,S} + +HCOOH* +1 O u0 p2 c0 {3,S} {5,S} +2 *2 O u0 p2 c0 {3,D} +3 *3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 + +CH3O2_2* +1 O u0 p2 c0 {3,S} {6,S} +2 *2 O u0 p2 c0 {3,S} {7,S} +3 *3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 *4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 {2,S} + +CH3O_5* +1 *4 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {1,S} + +H2COOCH3* +1 *2 O u0 p2 c0 {2,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {5,S} {10,S} +3 *4 O u0 p2 c0 {2,S} {4,S} +4 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 *1 X u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} + +HCOOCH3* +1 *2 O u0 p2 c0 {2,D} +2 *3 C u0 p0 c0 {1,D} {3,S} {5,S} +3 O u0 p2 c0 {2,S} {4,S} +4 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 *1 X u0 p0 c0 + +H2COOCH3_2* +1 *2 O u0 p2 c0 {2,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {5,S} {10,S} +3 O u0 p2 c0 {2,S} {4,S} +4 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 *1 X u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} diff --git a/input/kinetics/families/Surface_Carbonate_CO_2F_Decomposition/training/reactions.py b/input/kinetics/families/Surface_Carbonate_CO_2F_Decomposition/training/reactions.py new file mode 100644 index 0000000000..1a62231158 --- /dev/null +++ b/input/kinetics/families/Surface_Carbonate_CO_2F_Decomposition/training/reactions.py @@ -0,0 +1,9 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface_Carbonate_Deposition_vdW/training" +shortDesc = u"Reaction kinetics used to generate rate rules" +longDesc = u""" +Put kinetic parameters for specific reactions in this file to use as a +training set for generating rate rules to populate this kinetics family. +""" diff --git a/input/kinetics/families/Surface_Carbonate_CO_Decomposition/groups.py b/input/kinetics/families/Surface_Carbonate_CO_Decomposition/groups.py new file mode 100644 index 0000000000..f9c642d7a9 --- /dev/null +++ b/input/kinetics/families/Surface_Carbonate_CO_Decomposition/groups.py @@ -0,0 +1,69 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface_Carbonate_CO_Decomposition/groups" +shortDesc = u"" +longDesc = u""" +""" + +template(reactants=["CarbonateRing","SurfaceSite1","SurfaceSite2"], products=["CO","ORROX"], ownReverse=False) + +reverse = "Surface_Carbonate_CO_Addition" + +#autoGenerated=True +reactantNum=3 +productNum=2 + +recipe(actions=[ + ['BREAK_BOND', '*2', 1, '*3'], + ['BREAK_BOND', '*2', 1, '*4'], + ['CHANGE_BOND', '*1', 1, '*2'], + ['FORM_BOND', '*3', 1, '*5'], + ['FORM_BOND', '*4', 1, '*6'], + ['LOSE_PAIR', '*1', '1'], + ['GAIN_PAIR', '*2', '1'], +]) + +entry( + index = 1, + label = "CarbonateRing", + group = +""" +1 *1 O u0 p2 {2,D} +2 *2 C u0 p0 {1,D} {3,S} {4,S} +3 *3 O u0 p2 {2,S} {5,S} +4 *4 O u0 p2 {2,S} {6,S} +5 R!H u0 px cx {6,[S,D]} {3,S} +6 R!H u0 px cx {5,[S,D]} {4,S} +""", + kinetics = None, +) + +entry( + index = 1, + label = "SurfaceSite1", + group = +""" +1 *5 Xv u0 p0 c0 +""", + kinetics = None, +) + +entry( + index = 1, + label = "SurfaceSite2", + group = +""" +1 *6 Xv u0 p0 c0 +""", + kinetics = None, +) + + +tree( +""" +L1: CarbonateRing +L1: SurfaceSite1 +L1: SurfaceSite2 +""" +) diff --git a/input/kinetics/families/Surface_Carbonate_CO_Decomposition/rules.py b/input/kinetics/families/Surface_Carbonate_CO_Decomposition/rules.py new file mode 100644 index 0000000000..4659e969fe --- /dev/null +++ b/input/kinetics/families/Surface_Carbonate_CO_Decomposition/rules.py @@ -0,0 +1,23 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface_Carbonate_CO_Decomposition/rules" +shortDesc = u"" +longDesc = u""" +""" + +entry( + index = 1, + label = "CarbonateRing;SurfaceSite1;SurfaceSite2", + kinetics = StickingCoefficientBEP( + A = 0.2, + n = 0, + alpha = 0, + E0 = (0, 'kcal/mol'), + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + ), + rank = 0, + shortDesc = u"""Default""", + longDesc = u"""""" +) diff --git a/input/kinetics/families/Surface_Carbonate_CO_Decomposition/training/dictionary.txt b/input/kinetics/families/Surface_Carbonate_CO_Decomposition/training/dictionary.txt new file mode 100644 index 0000000000..98dff0f0d5 --- /dev/null +++ b/input/kinetics/families/Surface_Carbonate_CO_Decomposition/training/dictionary.txt @@ -0,0 +1,136 @@ +H* +1 *5 X u0 p0 c0 {2,S} +2 *4 H u0 p0 c0 {1,S} + +CO2* +1 O u0 p2 c0 {3,D} +2 *2 O u0 p2 c0 {3,D} +3 *3 C u0 p0 c0 {1,D} {2,D} +4 *1 X u0 p0 c0 + +X_5 +1 *5 X u0 p0 c0 + +HCOO* +1 *2 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 *3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 *4 H u0 p0 c0 {3,S} +5 *1 X u0 p0 c0 {1,S} + +CH3O2* +1 *4 O u0 p2 c0 {3,S} {6,S} +2 *2 O u0 p2 c0 {3,S} {7,S} +3 *3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 {2,S} + +CH2O* +1 *2 O u0 p2 c0 {2,D} +2 *3 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 + +OH* +1 *4 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *5 X u0 p0 c0 {1,S} + +CH3O_1* +1 *2 O u0 p2 c0 {2,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} + +COOH* +1 *3 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {5,S} +4 *4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {3,S} + +CO2_2* +1 O u0 p2 c0 {3,D} +2 *3 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 *1 X u0 p0 c0 + +CH2O_2* +1 *3 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 + +CH2OH* +1 *3 O u0 p2 c0 {2,S} {5,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *4 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 {2,S} + +HCOOH* +1 O u0 p2 c0 {3,S} {5,S} +2 *2 O u0 p2 c0 {3,D} +3 *3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 + +CH3O2_2* +1 O u0 p2 c0 {3,S} {6,S} +2 *2 O u0 p2 c0 {3,S} {7,S} +3 *3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 *4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 {2,S} + +CH3O_5* +1 *4 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {1,S} + +H2COOCH3* +1 *2 O u0 p2 c0 {2,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {5,S} {10,S} +3 *4 O u0 p2 c0 {2,S} {4,S} +4 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 *1 X u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} + +HCOOCH3* +1 *2 O u0 p2 c0 {2,D} +2 *3 C u0 p0 c0 {1,D} {3,S} {5,S} +3 O u0 p2 c0 {2,S} {4,S} +4 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 *1 X u0 p0 c0 + +H2COOCH3_2* +1 *2 O u0 p2 c0 {2,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {5,S} {10,S} +3 O u0 p2 c0 {2,S} {4,S} +4 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 *1 X u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} diff --git a/input/kinetics/families/Surface_Carbonate_CO_Decomposition/training/reactions.py b/input/kinetics/families/Surface_Carbonate_CO_Decomposition/training/reactions.py new file mode 100644 index 0000000000..1a62231158 --- /dev/null +++ b/input/kinetics/families/Surface_Carbonate_CO_Decomposition/training/reactions.py @@ -0,0 +1,9 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface_Carbonate_Deposition_vdW/training" +shortDesc = u"Reaction kinetics used to generate rate rules" +longDesc = u""" +Put kinetic parameters for specific reactions in this file to use as a +training set for generating rate rules to populate this kinetics family. +""" diff --git a/input/kinetics/families/Surface_Carbonate_Deposition/groups.py b/input/kinetics/families/Surface_Carbonate_Deposition/groups.py new file mode 100644 index 0000000000..5ec536d11c --- /dev/null +++ b/input/kinetics/families/Surface_Carbonate_Deposition/groups.py @@ -0,0 +1,67 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface_Carbonate_Deposition/groups" +shortDesc = u"" +longDesc = u""" +""" + +template(reactants=["CarbonateRing","SurfaceSite1","SurfaceSite2"], products=["CarbonateXX","Unstaturate"], ownReverse=False) + +reverse = "Surface_Carbonate_Addition" + +#autoGenerated=True +reactantNum=3 +productNum=2 + +recipe(actions=[ + ['BREAK_BOND', '*3', 1, '*5'], + ['BREAK_BOND', '*2', 1, '*4'], + ['FORM_BOND', '*1', 1, '*2'], + ['FORM_BOND', '*3', 1, '*6'], + ['CHANGE_BOND', '*4', 1, '*5'], +]) + +entry( + index = 1, + label = "CarbonateRing", + group = +""" +1 O u0 p2 {2,D} +2 C u0 p0 {1,D} {3,S} {4,S} +3 *2 O u0 p2 {2,S} {5,S} +4 *3 O u0 p2 {2,S} {6,S} +5 *4 R!H u0 px cx {6,[S,D]} {3,S} +6 *5 R!H u0 px cx {5,[S,D]} {4,S} +""", + kinetics = None, +) + +entry( + index = 2, + label = "SurfaceSite1", + group = +""" +1 *1 Xv u0 p0 c0 +""", + kinetics = None, +) + +entry( + index = 3, + label = "SurfaceSite2", + group = +""" +1 *6 Xv u0 p0 c0 +""", + kinetics = None, +) + + +tree( +""" +L1: CarbonateRing +L1: SurfaceSite1 +L1: SurfaceSite2 +""" +) diff --git a/input/kinetics/families/Surface_Carbonate_Deposition/rules.py b/input/kinetics/families/Surface_Carbonate_Deposition/rules.py new file mode 100644 index 0000000000..cef4557390 --- /dev/null +++ b/input/kinetics/families/Surface_Carbonate_Deposition/rules.py @@ -0,0 +1,23 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface_Carbonate_Deposition/rules" +shortDesc = u"" +longDesc = u""" +""" + +entry( + index = 1, + label = "CarbonateRing;SurfaceSite1;SurfaceSite2", + kinetics = StickingCoefficientBEP( + A = 0.2, + n = 0, + alpha = 0, + E0 = (0, 'kcal/mol'), + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + ), + rank = 0, + shortDesc = u"""Default""", + longDesc = u"""""" +) diff --git a/input/kinetics/families/Surface_Carbonate_Deposition/training/dictionary.txt b/input/kinetics/families/Surface_Carbonate_Deposition/training/dictionary.txt new file mode 100644 index 0000000000..98dff0f0d5 --- /dev/null +++ b/input/kinetics/families/Surface_Carbonate_Deposition/training/dictionary.txt @@ -0,0 +1,136 @@ +H* +1 *5 X u0 p0 c0 {2,S} +2 *4 H u0 p0 c0 {1,S} + +CO2* +1 O u0 p2 c0 {3,D} +2 *2 O u0 p2 c0 {3,D} +3 *3 C u0 p0 c0 {1,D} {2,D} +4 *1 X u0 p0 c0 + +X_5 +1 *5 X u0 p0 c0 + +HCOO* +1 *2 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 *3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 *4 H u0 p0 c0 {3,S} +5 *1 X u0 p0 c0 {1,S} + +CH3O2* +1 *4 O u0 p2 c0 {3,S} {6,S} +2 *2 O u0 p2 c0 {3,S} {7,S} +3 *3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 {2,S} + +CH2O* +1 *2 O u0 p2 c0 {2,D} +2 *3 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 + +OH* +1 *4 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *5 X u0 p0 c0 {1,S} + +CH3O_1* +1 *2 O u0 p2 c0 {2,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} + +COOH* +1 *3 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {5,S} +4 *4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {3,S} + +CO2_2* +1 O u0 p2 c0 {3,D} +2 *3 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 *1 X u0 p0 c0 + +CH2O_2* +1 *3 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 + +CH2OH* +1 *3 O u0 p2 c0 {2,S} {5,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *4 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 {2,S} + +HCOOH* +1 O u0 p2 c0 {3,S} {5,S} +2 *2 O u0 p2 c0 {3,D} +3 *3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 + +CH3O2_2* +1 O u0 p2 c0 {3,S} {6,S} +2 *2 O u0 p2 c0 {3,S} {7,S} +3 *3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 *4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 {2,S} + +CH3O_5* +1 *4 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {1,S} + +H2COOCH3* +1 *2 O u0 p2 c0 {2,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {5,S} {10,S} +3 *4 O u0 p2 c0 {2,S} {4,S} +4 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 *1 X u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} + +HCOOCH3* +1 *2 O u0 p2 c0 {2,D} +2 *3 C u0 p0 c0 {1,D} {3,S} {5,S} +3 O u0 p2 c0 {2,S} {4,S} +4 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 *1 X u0 p0 c0 + +H2COOCH3_2* +1 *2 O u0 p2 c0 {2,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {5,S} {10,S} +3 O u0 p2 c0 {2,S} {4,S} +4 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 *1 X u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} diff --git a/input/kinetics/families/Surface_Carbonate_Deposition/training/reactions.py b/input/kinetics/families/Surface_Carbonate_Deposition/training/reactions.py new file mode 100644 index 0000000000..1a62231158 --- /dev/null +++ b/input/kinetics/families/Surface_Carbonate_Deposition/training/reactions.py @@ -0,0 +1,9 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface_Carbonate_Deposition_vdW/training" +shortDesc = u"Reaction kinetics used to generate rate rules" +longDesc = u""" +Put kinetic parameters for specific reactions in this file to use as a +training set for generating rate rules to populate this kinetics family. +""" diff --git a/input/kinetics/families/Surface_Carbonate_F_CO_Decomposition/groups.py b/input/kinetics/families/Surface_Carbonate_F_CO_Decomposition/groups.py new file mode 100644 index 0000000000..edba36c3ec --- /dev/null +++ b/input/kinetics/families/Surface_Carbonate_F_CO_Decomposition/groups.py @@ -0,0 +1,72 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface_Carbonate_F_CO_Decomposition/groups" +shortDesc = u"" +longDesc = u""" +""" + +template(reactants=["CarbonateRing","SurfaceSite1","SurfaceSite2"], products=["FX","CO","ORROX"], ownReverse=False) + +reverse = "Surface_Carbonate_F_CO_Addition" + +#autoGenerated=True +reactantNum=3 +productNum=3 + +recipe(actions=[ + ['BREAK_BOND', '*2', 1, '*3'], + ['BREAK_BOND', '*2', 1, '*4'], + ['BREAK_BOND', '*6', 1, '*7'], + ['FORM_BOND', '*8', 1, '*7'], + ['FORM_BOND', '*3', 1, '*9'], + ['CHANGE_BOND', '*4', 1, '*6'], + ['CHANGE_BOND', '*1', 1, '*2'], + ['LOSE_PAIR', '*1', '1'], + ['GAIN_PAIR', '*2', '1'], +]) + +entry( + index = 1, + label = "CarbonateRing", + group = +""" +1 *1 O u0 p2 {2,D} +2 *2 C u0 p0 {1,D} {3,S} {4,S} +3 *3 O u0 p2 {2,S} {5,S} +4 *4 O u0 p2 {2,S} {6,S} +5 *5 R!H u0 px cx {6,[S,D]} {3,S} +6 *6 R!H u0 px cx {5,[S,D]} {4,S} {7,S} +7 *7 F u0 p3 c0 {6,S} +""", + kinetics = None, +) + +entry( + index = 2, + label = "SurfaceSite1", + group = +""" +1 *8 Xv u0 p0 c0 +""", + kinetics = None, +) + +entry( + index = 3, + label = "SurfaceSite2", + group = +""" +1 *9 Xv u0 p0 c0 +""", + kinetics = None, +) + + +tree( +""" +L1: CarbonateRing +L1: SurfaceSite1 +L1: SurfaceSite2 +""" +) diff --git a/input/kinetics/families/Surface_Carbonate_F_CO_Decomposition/rules.py b/input/kinetics/families/Surface_Carbonate_F_CO_Decomposition/rules.py new file mode 100644 index 0000000000..db2ca2390b --- /dev/null +++ b/input/kinetics/families/Surface_Carbonate_F_CO_Decomposition/rules.py @@ -0,0 +1,23 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface_Carbonate_F_CO_Decomposition/rules" +shortDesc = u"" +longDesc = u""" +""" + +entry( + index = 1, + label = "CarbonateRing;SurfaceSite1;SurfaceSite2", + kinetics = StickingCoefficientBEP( + A = 0.2, + n = 0, + alpha = 0, + E0 = (0, 'kcal/mol'), + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + ), + rank = 0, + shortDesc = u"""Default""", + longDesc = u"""""" +) diff --git a/input/kinetics/families/Surface_Carbonate_F_CO_Decomposition/training/dictionary.txt b/input/kinetics/families/Surface_Carbonate_F_CO_Decomposition/training/dictionary.txt new file mode 100644 index 0000000000..98dff0f0d5 --- /dev/null +++ b/input/kinetics/families/Surface_Carbonate_F_CO_Decomposition/training/dictionary.txt @@ -0,0 +1,136 @@ +H* +1 *5 X u0 p0 c0 {2,S} +2 *4 H u0 p0 c0 {1,S} + +CO2* +1 O u0 p2 c0 {3,D} +2 *2 O u0 p2 c0 {3,D} +3 *3 C u0 p0 c0 {1,D} {2,D} +4 *1 X u0 p0 c0 + +X_5 +1 *5 X u0 p0 c0 + +HCOO* +1 *2 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 *3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 *4 H u0 p0 c0 {3,S} +5 *1 X u0 p0 c0 {1,S} + +CH3O2* +1 *4 O u0 p2 c0 {3,S} {6,S} +2 *2 O u0 p2 c0 {3,S} {7,S} +3 *3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 {2,S} + +CH2O* +1 *2 O u0 p2 c0 {2,D} +2 *3 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 + +OH* +1 *4 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *5 X u0 p0 c0 {1,S} + +CH3O_1* +1 *2 O u0 p2 c0 {2,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} + +COOH* +1 *3 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {5,S} +4 *4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {3,S} + +CO2_2* +1 O u0 p2 c0 {3,D} +2 *3 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 *1 X u0 p0 c0 + +CH2O_2* +1 *3 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 + +CH2OH* +1 *3 O u0 p2 c0 {2,S} {5,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *4 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 {2,S} + +HCOOH* +1 O u0 p2 c0 {3,S} {5,S} +2 *2 O u0 p2 c0 {3,D} +3 *3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 + +CH3O2_2* +1 O u0 p2 c0 {3,S} {6,S} +2 *2 O u0 p2 c0 {3,S} {7,S} +3 *3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 *4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 {2,S} + +CH3O_5* +1 *4 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {1,S} + +H2COOCH3* +1 *2 O u0 p2 c0 {2,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {5,S} {10,S} +3 *4 O u0 p2 c0 {2,S} {4,S} +4 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 *1 X u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} + +HCOOCH3* +1 *2 O u0 p2 c0 {2,D} +2 *3 C u0 p0 c0 {1,D} {3,S} {5,S} +3 O u0 p2 c0 {2,S} {4,S} +4 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 *1 X u0 p0 c0 + +H2COOCH3_2* +1 *2 O u0 p2 c0 {2,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {5,S} {10,S} +3 O u0 p2 c0 {2,S} {4,S} +4 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 *1 X u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} diff --git a/input/kinetics/families/Surface_Carbonate_F_CO_Decomposition/training/reactions.py b/input/kinetics/families/Surface_Carbonate_F_CO_Decomposition/training/reactions.py new file mode 100644 index 0000000000..1a62231158 --- /dev/null +++ b/input/kinetics/families/Surface_Carbonate_F_CO_Decomposition/training/reactions.py @@ -0,0 +1,9 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface_Carbonate_Deposition_vdW/training" +shortDesc = u"Reaction kinetics used to generate rate rules" +longDesc = u""" +Put kinetic parameters for specific reactions in this file to use as a +training set for generating rate rules to populate this kinetics family. +""" diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha/groups.py b/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha/groups.py new file mode 100644 index 0000000000..a40b561d0a --- /dev/null +++ b/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha/groups.py @@ -0,0 +1,211 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface_Proton_Electron_Reduction_Alpha/groups" +shortDesc = u"" +longDesc = u""" + + *1 *1-*3H + || + *3H+ + *e- ----> | + ~*2~ ~*2~~ + +The rate, which should be in mol/m2/s, +will be given by k * (mol/m2) * (mol/m3) * 1 +so k should be in (m3/mol/s). +""" + +template(reactants=["Adsorbate", "Proton"], products=["Reduced"], ownReverse=False) + +reverse = "Surface_Proton_Electron_Oxidation_Alpha" + +reactantNum = 2 +productNum = 1 +allowChargedSpecies = True +electrons = -1 + +recipe(actions=[ + ['LOSE_CHARGE', '*3', 1], + ['CHANGE_BOND', '*1', -1, '*2'], + ['FORM_BOND', '*1', 1, '*3'], +]) + +entry( + index = 1, + label = "Adsorbate", + group = +""" +1 *1 R!H u0 {2,[D,T,Q]} +2 *2 X u0 {1,[D,T,Q]} +""", + kinetics = None, +) + +entry( + index = 2, + label = "Proton", + group = +""" +1 *3 H+ u0 p0 c+1 +""", + kinetics = None, +) + +entry( + index = 4, + label = "CX", + group = +""" +1 *1 C u0 {2,[D,T,Q]} +2 *2 X u0 {1,[D,T,Q]} +""", + kinetics = None, +) + +entry( + index = 5, + label = "CTX", + group = +""" +1 *1 C u0 {2,T} +2 *2 X u0 {1,T} +""", + kinetics = None, +) + +entry( + index = 6, + label = "HCX", + group = +""" +1 *1 C u0 {2,T} {3,S} +2 *2 X u0 {1,T} +3 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 7, + label = "C=X", + group = +""" +1 *1 C u0 {2,D} +2 *2 X u0 {1,D} +""", + kinetics = None, +) + +entry( + index = 8, + label = "H2C=X", + group = +""" +1 *1 C u0 {2,D} {3,S} {4,S} +2 *2 X u0 {1,D} +3 H u0 {1,S} +4 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 9, + label = "O=C=X", + group = +""" +1 *1 C u0 {2,D} {3,D} +2 *2 X u0 {1,D} +3 O2d u0 {1,D} +""", + kinetics = None, +) + + +entry( + index = 10, + label = "OX", + group = +""" +1 *1 O u0 {2,D} +2 *2 X u0 {1,D} +""", + kinetics = None, +) + + +entry( + index = 11, + label = "NX", + group = +""" +1 *1 N u0 {2,[D,T]} +2 *2 X u0 {1,[D,T]} +""", + kinetics = None, +) + +entry( + index = 12, + label = "NTX", + group = +""" +1 *1 N u0 {2,T} +2 *2 X u0 {1,T} +""", + kinetics = None, +) + +entry( + index = 13, + label = "N=X", + group = +""" +1 *1 N u0 {2,D} +2 *2 X u0 {1,D} +""", + kinetics = None, +) + +entry( + index = 14, + label = "HN=X", + group = +""" +1 *1 N u0 {2,D} {3,S} +2 *2 X u0 {1,D} +3 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 15, + label = "N-N=X", + group = +""" +1 *1 N u0 {2,D} {3,S} +2 *2 X u0 {1,D} +3 N u0 {1,S} +""", + kinetics = None, +) + +tree( +""" +L1: Adsorbate + L2: CX + L3: CTX + L4: HCX + L3: C=X + L4: O=C=X + L4: H2C=X + L2: OX + L2: NX + L3: NTX + L3: N=X + L4: HN=X + L4: N-N=X + +L1: Proton +""" +) diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha/rules.py b/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha/rules.py new file mode 100644 index 0000000000..67a06429f2 --- /dev/null +++ b/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha/rules.py @@ -0,0 +1,26 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface_Proton_Electron_Reduction_Alpha/rules" +shortDesc = u"" +longDesc = u""" +Surface adsorption of a single radical forming a single bond to the surface site +""" + +# entry( +# index = 1, +# label = "Adsorbate;Proton;Electron", +# kinetics = SurfaceChargeTransfer( +# A = (2.5e14, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ +# n = 0, # temperature coeff, 0 default +# V0 = None, # Reference potential +# Ea = (15, 'kJ/mol'), # activation energy at the reversible potential +# Tmin = (200, 'K'), +# Tmax = (3000, 'K'), +# electrons = -1, # electron stochiometric coeff +# ), +# rank = 0, +# shortDesc = u"""Default""", +# longDesc = u"""https://doi.org/10.1021/jp4100608""" +# ) + diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha/training/dictionary.txt b/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha/training/dictionary.txt new file mode 100644 index 0000000000..462edf5626 --- /dev/null +++ b/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha/training/dictionary.txt @@ -0,0 +1,67 @@ +H +1 *3 H u0 p0 c+1 + +e +1 * e u0 p0 c-1 + +NX +1 *1 N u0 p1 c0 {2,T} +2 *2 X u0 p0 c0 {1,T} + +HNX +1 *1 N u0 p1 c0 {2,D} {3,S} +2 *2 X u0 p0 c0 {1,D} +3 H u0 p0 c0 {1,S} + +HNX_p +1 *1 N u0 p1 c0 {2,D} {3,S} +2 *2 X u0 p0 c0 {1,D} +3 *3 H u0 p0 c0 {1,S} + +H2NX +1 *1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *2 X u0 p0 c0 {1,S} +3 *3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +CX +1 *1 C u0 p0 c0 {2,Q} +2 *2 X u0 p0 c0 {1,Q} + +CHX +1 *1 C u0 p0 c0 {2,T} {3,S} +2 *2 X u0 p0 c0 {1,T} +3 H u0 p0 c0 {1,S} + +CHX_p +1 *1 C u0 p0 c0 {2,T} {3,S} +2 *2 X u0 p0 c0 {1,T} +3 *3 H u0 p0 c0 {1,S} + +CH2X +1 *1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *2 X u0 p0 c0 {1,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +CH2X_p +1 *1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *2 X u0 p0 c0 {1,D} +3 *3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +CH3X +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *2 X u0 p0 c0 {1,S} +3 *3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} + +OX +1 *1 O u0 p2 c0 {2,D} +2 *2 X u0 p0 c0 {1,D} + +HOX +1 *1 O u0 p2 c0 {2,S} {3,S} +2 *2 X u0 p0 c0 {1,S} +3 *3 H u0 p0 c0 {1,S} \ No newline at end of file diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha/training/reactions.py b/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha/training/reactions.py new file mode 100644 index 0000000000..da238c4794 --- /dev/null +++ b/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha/training/reactions.py @@ -0,0 +1,516 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface_Proton_Electron_Reduction_Alpha/training" +shortDesc = u"Reaction kinetics used to generate rate rules" +longDesc = u""" +Put kinetic parameters for specific reactions in this file to use as a +training set for generating rate rules to populate this kinetics family. +""" + +# entry( +# index = 1, +# label = "CX + H <=> CHX_p", +# degeneracy = 1, +# kinetics = SurfaceChargeTransfer( +# alpha = 0.20, # charge transfer coeff +# A = (2.5e14, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ +# n = 0, # temperature coeff +# V0 = (0.24, 'V'), # reference potential +# Ea = (0.61, 'eV/molecule'), # activation energy +# Tmin = (200, 'K'), +# Tmax = (3000, 'K'), +# electrons = -1, # electron stochiometric coeff +# ), +# shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""", +# longDesc = u"""Tafel""", +# metal = "Pt", +# facet = "111", +# site = "", +# rank = 5, +# ) + +entry( + index = 2, + label = "CX + H <=> CHX_p", + degeneracy = 1, + kinetics = SurfaceChargeTransfer( + alpha = 0.20, # charge transfer coeff + A = (2.5e10, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ + n = 0, # temperature coeff + V0 = (-0.5, 'V'), # reference potential + Ea = (0.44, 'eV/molecule'), # activation energy + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + electrons = -1, # electron stochiometric coeff + ), + shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""", + longDesc = u"""Tafel""", + metal = "Pt", + facet = "111", + site = "", + rank = 5, +) + +# entry( +# index = 1, +# label = "CX + H <=> CHX_p", +# degeneracy = 1, +# kinetics = SurfaceChargeTransfer( +# alpha = 0.06, # charge transfer coeff +# A = (2.5e14, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ +# n = 0, # temperature coeff +# V0 = (0.29, 'V'), # reference potential +# Ea = (0.19, 'eV/molecule'), # activation energy +# Tmin = (200, 'K'), +# Tmax = (3000, 'K'), +# electrons = -1, # electron stochiometric coeff +# ), +# shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""", +# longDesc = u"""Heyrovsky""", +# metal = "Pt", +# facet = "111", +# site = "", +# rank = 5, +# ) + +# entry( +# index = 1, +# label = "CX + H <=> CHX_p", +# degeneracy = 1, +# kinetics = SurfaceChargeTransfer( +# alpha = 0.06, # charge transfer coeff +# A = (2.5e14, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ +# n = 0, # temperature coeff +# V0 = (-0.5, 'V'), # reference potential +# Ea = (0.13, 'eV/molecule'), # activation energy +# Tmin = (200, 'K'), +# Tmax = (3000, 'K'), +# electrons = -1, # electron stochiometric coeff +# ), +# shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""", +# longDesc = u"""Heyrovsky""", +# metal = "Pt", +# facet = "111", +# site = "", +# rank = 5, +# ) + +# entry( +# index = 3, +# label = "CHX + H <=> CH2X_p", +# degeneracy = 1, +# kinetics = SurfaceChargeTransfer( +# alpha = 0.31, # charge transfer coeff +# A = (2.5e14, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ +# n = 0, # temperature coeff +# V0 = (0.32, 'V'), # reference potential +# Ea = (0.77, 'eV/molecule'), # activation energy +# Tmin = (200, 'K'), +# Tmax = (3000, 'K'), +# electrons = -1, # electron stochiometric coeff +# ), +# shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""", +# longDesc = u"""Tafel""", +# metal = "Pt", +# facet = "111", +# site = "", +# rank = 5, +# ) + +entry( + index = 3, + label = "CHX + H <=> CH2X_p", + degeneracy = 1, + kinetics = SurfaceChargeTransfer( + alpha = 0.31, # charge transfer coeff + A = (2.5e10, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ + n = 0, # temperature coeff + V0 = (-0.5, 'V'), # reference potential + Ea = (0.44, 'eV/molecule'), # activation energy + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + electrons = -1, # electron stochiometric coeff + ), + shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""", + longDesc = u"""Tafel""", + metal = "Pt", + facet = "111", + site = "", + rank = 5, +) + +# entry( +# index = 3, +# label = "CHX + H <=> CH2X_p", +# degeneracy = 1, +# kinetics = SurfaceChargeTransfer( +# alpha = 0.05, # charge transfer coeff +# A = (2.5e14, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ +# n = 0, # temperature coeff +# V0 = (0.30, 'V'), # reference potential +# Ea = (0.59, 'eV/molecule'), # activation energy +# Tmin = (200, 'K'), +# Tmax = (3000, 'K'), +# electrons = -1, # electron stochiometric coeff +# ), +# shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""", +# longDesc = u"""Heyrovsky""", +# metal = "Pt", +# facet = "111", +# site = "", +# rank = 5, +# ) + +# entry( +# index = 4, +# label = "CHX + H <=> CH2X_p", +# degeneracy = 1, +# kinetics = SurfaceChargeTransfer( +# alpha = 0.05, # charge transfer coeff +# A = (2.5e14, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ +# n = 0, # temperature coeff +# V0 = (-0.5, 'V'), # reference potential +# Ea = (0.53, 'eV/molecule'), # activation energy +# Tmin = (200, 'K'), +# Tmax = (3000, 'K'), +# electrons = -1, # electron stochiometric coeff +# ), +# shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""", +# longDesc = u"""Heyrovsky""", +# metal = "Pt", +# facet = "111", +# site = "", +# rank = 5, +# ) + +# entry( +# index = 6, +# label = "CH2X + H <=> CH3X", +# degeneracy = 1, +# kinetics = SurfaceChargeTransfer( +# alpha = 0.23, # charge transfer coeff +# A = (2.5e14, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ +# n = 0, # temperature coeff +# V0 = (0.38, 'V'), # reference potential +# Ea = (0.62, 'eV/molecule'), # activation energy +# Tmin = (200, 'K'), +# Tmax = (3000, 'K'), +# electrons = -1, # electron stochiometric coeff +# ), +# shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""", +# longDesc = u"""Tafel""", +# metal = "Pt", +# facet = "111", +# site = "", +# rank = 5, +# ) + +entry( + index = 4, + label = "CH2X + H <=> CH3X", + degeneracy = 1, + kinetics = SurfaceChargeTransfer( + alpha = 0.23, # charge transfer coeff + A = (2.5e10, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ + n = 0, # temperature coeff + V0 = (-0.5, 'V'), # reference potential + Ea = (0.37, 'eV/molecule'), # activation energy + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + electrons = -1, # electron stochiometric coeff + ), + shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""", + longDesc = u"""Tafel""", + metal = "Pt", + facet = "111", + site = "", + rank = 5, +) + +# entry( +# index = 8, +# label = "NX + H <=> HNX", +# degeneracy = 1, +# kinetics = SurfaceChargeTransfer( +# alpha = 0.07, # charge transfer coeff +# A = (2.5e14, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ +# n = 0, # temperature coeff +# V0 = (-0.12, 'V'), # reference potential +# Ea = (0.15, 'eV/molecule'), # activation energy +# Tmin = (200, 'K'), +# Tmax = (3000, 'K'), +# electrons = -1, # electron stochiometric coeff +# ), +# shortDesc = u"""https://doi.org/10.1016/j.cattod.2017.01.050""", +# longDesc = u""" +# """, +# metal = "Cu", +# facet = "111", +# site = "", +# rank = 5, +# ) + +# entry( +# index = 9, +# label = "NX + H <=> HNX_p", +# degeneracy = 1, +# kinetics = SurfaceChargeTransfer( +# alpha = 0.23, # charge transfer coeff +# A = (2.5e14, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ +# n = 0, # temperature coeff +# V0 = (0.24, 'V'), # reference potential +# Ea = (0.78, 'eV/molecule'), # activation energy +# Tmin = (200, 'K'), +# Tmax = (3000, 'K'), +# electrons = -1, # electron stochiometric coeff +# ), +# shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""", +# longDesc = u"""Tafel""", +# metal = "Pt", +# facet = "111", +# site = "", +# rank = 5, +# ) + +entry( + index = 5, + label = "NX + H <=> HNX_p", + degeneracy = 1, + kinetics = SurfaceChargeTransfer( + alpha = 0.23, # charge transfer coeff + A = (2.5e10, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ + n = 0, # temperature coeff + V0 = (-0.5, 'V'), # reference potential + Ea = (0.59, 'eV/molecule'), # activation energy + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + electrons = -1, # electron stochiometric coeff + ), + shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""", + longDesc = u"""Tafel""", + metal = "Pt", + facet = "111", + site = "", + rank = 5, +) + +# entry( +# index = 10, +# label = "NX + H <=> HNX_p", +# degeneracy = 1, +# kinetics = SurfaceChargeTransfer( +# alpha = 0.07, # charge transfer coeff +# A = (2.5e14, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ +# n = 0, # temperature coeff +# V0 = (0.3, 'V'), # reference potential +# Ea = (0.17, 'eV/molecule'), # activation energy +# Tmin = (200, 'K'), +# Tmax = (3000, 'K'), +# electrons = -1, # electron stochiometric coeff +# ), +# shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""", +# longDesc = u"""Heyrovsky""", +# metal = "Pt", +# facet = "111", +# site = "", +# rank = 5, +# ) + +# entry( +# index = 4, +# label = "NX + H <=> HNX_p", +# degeneracy = 1, +# kinetics = SurfaceChargeTransfer( +# alpha = 0.07, # charge transfer coeff +# A = (2.5e14, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ +# n = 0, # temperature coeff +# V0 = (-0.5, 'V'), # reference potential +# Ea = (0.09, 'eV/molecule'), # activation energy +# Tmin = (200, 'K'), +# Tmax = (3000, 'K'), +# electrons = -1, # electron stochiometric coeff +# ), +# shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""", +# longDesc = u"""Heyrovsky""", +# metal = "Pt", +# facet = "111", +# site = "", +# rank = 5, +# ) + +# entry( +# index = 11, +# label = "HNX + H <=> H2NX", +# degeneracy = 1, +# kinetics = SurfaceChargeTransfer( +# alpha = 0.27, # charge transfer coeff +# A = (2.5e14, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ +# n = 0, # temperature coeff +# V0 = (0.28, 'V'), # reference potential +# Ea = (1.20, 'eV/molecule'), # activation energy +# Tmin = (200, 'K'), +# Tmax = (3000, 'K'), +# electrons = -1, # electron stochiometric coeff +# ), +# shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""", +# longDesc = u"""Tafel""", +# metal = "Pt", +# facet = "111", +# site = "", +# rank = 5, +# ) + +entry( + index = 6, + label = "HNX + H <=> H2NX", + degeneracy = 1, + kinetics = SurfaceChargeTransfer( + alpha = 0.27, # charge transfer coeff + A = (2.5e10, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ + n = 0, # temperature coeff + V0 = (-0.5, 'V'), # reference potential + Ea = (0.97, 'eV/molecule'), # activation energy + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + electrons = -1, # electron stochiometric coeff + ), + shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""", + longDesc = u"""Tafel""", + metal = "Pt", + facet = "111", + site = "", + rank = 5, +) + +# entry( +# index = 11, +# label = "HNX + H <=> H2NX", +# degeneracy = 1, +# kinetics = SurfaceChargeTransfer( +# alpha = 0.64, # charge transfer coeff +# A = (2.5e14, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ +# n = 0, # temperature coeff +# V0 = (0.31, 'V'), # reference potential +# Ea = (0.99, 'eV/molecule'), # activation energy +# Tmin = (200, 'K'), +# Tmax = (3000, 'K'), +# electrons = -1, # electron stochiometric coeff +# ), +# shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""", +# longDesc = u"""Heyrovsky""", +# metal = "Pt", +# facet = "111", +# site = "", +# rank = 5, +# ) + +# entry( +# index = 5, +# label = "HNX + H <=> H2NX", +# degeneracy = 1, +# kinetics = SurfaceChargeTransfer( +# alpha = 0.64, # charge transfer coeff +# A = (2.5e14, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ +# n = 0, # temperature coeff +# V0 = (-0.5, 'V'), # reference potential +# Ea = (0.43, 'eV/molecule'), # activation energy +# Tmin = (200, 'K'), +# Tmax = (3000, 'K'), +# electrons = -1, # electron stochiometric coeff +# ), +# shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""", +# longDesc = u"""Heyrovsky""", +# metal = "Pt", +# facet = "111", +# site = "", +# rank = 5, +# ) + +# entry( +# index = 12, +# label = "OX + H <=> HOX", +# degeneracy = 1, +# kinetics = SurfaceChargeTransfer( +# alpha = 0.41, # charge transfer coeff +# A = (2.5e14, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ +# n = 0, # temperature coeff +# V0 = (0.31, 'V'), # reference potential +# Ea = (0.87, 'eV/molecule'), # activation energy +# Tmin = (200, 'K'), +# Tmax = (3000, 'K'), +# electrons = -1, # electron stochiometric coeff +# ), +# shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""", +# longDesc = u"""Tafel""", +# metal = "Pt", +# facet = "111", +# site = "", +# rank = 5, +# ) + +entry( + index = 7, + label = "OX + H <=> HOX", + degeneracy = 1, + kinetics = SurfaceChargeTransfer( + alpha = 0.42, # charge transfer coeff + A = (2.5e10, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ + n = 0, # temperature coeff + V0 = (-0.5, 'V'), # reference potential + Ea = (0.48, 'eV/molecule'), # activation energy + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + electrons = -1, # electron stochiometric coeff + ), + shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""", + longDesc = u"""Tafel""", + metal = "Pt", + facet = "111", + site = "", + rank = 5, +) + +# entry( +# index = 12, +# label = "OX + H <=> HOX", +# degeneracy = 1, +# kinetics = SurfaceChargeTransfer( +# alpha = 0.02, # charge transfer coeff +# A = (2.5e14, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ +# n = 0, # temperature coeff +# V0 = (0.57, 'V'), # reference potential +# Ea = (0.06, 'eV/molecule'), # activation energy +# Tmin = (200, 'K'), +# Tmax = (3000, 'K'), +# electrons = -1, # electron stochiometric coeff +# ), +# shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""", +# longDesc = u"""Heyrovsky""", +# metal = "Pt", +# facet = "111", +# site = "", +# rank = 5, +# ) + +# entry( +# index = 6, +# label = "OX + H <=> HOX", +# degeneracy = 1, +# kinetics = SurfaceChargeTransfer( +# alpha = 0.02, # charge transfer coeff +# A = (2.5e14, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ +# n = 0, # temperature coeff +# V0 = (-0.5, 'V'), # reference potential +# Ea = (0.03, 'eV/molecule'), # activation energy +# Tmin = (200, 'K'), +# Tmax = (3000, 'K'), +# electrons = -1, # electron stochiometric coeff +# ), +# shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""", +# longDesc = u"""Heyrovsky""", +# metal = "Pt", +# facet = "111", +# site = "", +# rank = 5, +# ) diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta/groups.py b/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta/groups.py new file mode 100644 index 0000000000..94523a59dc --- /dev/null +++ b/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta/groups.py @@ -0,0 +1,118 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface_Proton_Electron_Reduction_Beta/groups" +shortDesc = u"" +longDesc = u""" + + *1 *1-*4H + || | + *2 + *4H+ + *e- ----> *2 + | || + ~*3~ ~*3~ + +The rate, which should be in mol/m2/s, +will be given by k * (mol/m2) * (mol/m3) * 1 +so k should be in (m3/mol/s). +""" + +template(reactants=["Adsorbate", "Proton"], products=["Reduced"], ownReverse=False) + +reverse = "Surface_Proton_Electron_Oxidation_Beta" + +reactantNum = 2 +productNum = 1 +allowChargedSpecies = True +electrons = -1 + +recipe(actions=[ + ['LOSE_CHARGE', '*4', 1], + ['CHANGE_BOND', '*1', -1, '*2'], + ['CHANGE_BOND', '*2', 1, '*3'], + ['FORM_BOND', '*1', 1, '*4'], +]) + +entry( + index = 1, + label = "Adsorbate", + group = +""" +1 *1 R!H u0 {2,[D,T]} +2 *2 R!H u0 {1,[D,T]} {3,[S,D]} +3 *3 X u0 {2,[S,D]} +""", + kinetics = None, +) + +entry( + index = 2, + label = "Proton", + group = +""" +1 *4 H+ u0 p0 c+1 +""", + kinetics = None, +) + +entry( + index = 4, + label = "CRX", + group = +""" +1 *1 C u0 {2,[D,T]} +2 *2 R!H u0 {1,[D,T]} {3,[S,D]} +3 *3 X u0 {2,[S,D]} +""", + kinetics = None, +) + +entry( + index = 5, + label = "NRX", + group = +""" +1 *1 N u0 {2,[D,T]} +2 *2 R!H u0 {1,[D,T]} {3,[S,D]} +3 *3 X u0 {2,[S,D]} +""", + kinetics = None, +) + + +entry( + index = 6, + label = "ORX", + group = +""" +1 *1 O u0 {2,D} +2 *2 R!H u0 {1,D} {3,[S,D]} +3 *3 X u0 {2,[S,D]} +""", + kinetics = None, +) + +entry( + index = 7, + label = "HN=N-X", + group = +""" +1 *1 N u0 {2,D} {4,S} +2 *2 N u0 {1,D} {3,S} +3 *3 X u0 {2,S} +4 H u0 {1,S} +""", + kinetics = None, +) + + +tree( +""" +L1: Adsorbate + L2: CRX + L2: ORX + L2: NRX + L3: HN=N-X + +L1: Proton +""" +) diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta/rules.py b/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta/rules.py new file mode 100644 index 0000000000..4eb2ef5447 --- /dev/null +++ b/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta/rules.py @@ -0,0 +1,26 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface_Proton_Electron_Reduction_Beta/rules" +shortDesc = u"" +longDesc = u""" +Surface adsorption of a single radical forming a single bond to the surface site +""" + +entry( + index = 1, + label = "Adsorbate;Proton", + kinetics = SurfaceChargeTransfer( + alpha = 0.50, + A = (2.5e10, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ + n = 0, # temperature coeff, 0 default + V0 = None, # Reference potential + Ea = (50, 'kJ/mol'), # activation energy at the reversible potential + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + electrons = -1, # electron stochiometric coeff + ), + rank = 0, + shortDesc = u"""Default""", + longDesc = u"""""" +) diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta/training/dictionary.txt b/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta/training/dictionary.txt new file mode 100644 index 0000000000..1e25da5418 --- /dev/null +++ b/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta/training/dictionary.txt @@ -0,0 +1,11 @@ +H +1 *4 H u0 p0 c+1 + +e +1 *5 e u0 p0 c-1 + +HNNX +1 *1 N u0 p1 {2,D} {4,S} +2 *2 N u0 p1 {1,D} {3,S} +3 *3 X u0 p0 {2,S} +4 H u0 p0 {1,S} \ No newline at end of file diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta/training/reactions.py b/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta/training/reactions.py new file mode 100644 index 0000000000..d778562677 --- /dev/null +++ b/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta/training/reactions.py @@ -0,0 +1,32 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface_Proton_Electron_Reduction_Beta/training" +shortDesc = u"Reaction kinetics used to generate rate rules" +longDesc = u""" +Put kinetic parameters for specific reactions in this file to use as a +training set for generating rate rules to populate this kinetics family. +""" + +# entry( +# index = 1, +# label = "HNNX + H <=> H2NNX", +# degeneracy = 1, +# kinetics = SurfaceChargeTransfer( +# a = 0.5, # charge transfer coeff +# A = (1.0e10, 'm^3/(mol*s)'), # pre-exponential factor +# n = 0, # temperature coeff +# V0 = (0, 'V') # reference potential +# Ea = (40, 'kJ/mol') # activation energy +# Tmin = (200, 'K'), +# Tmax = (3000, 'K'), +# electrons = -1, # electron stochiometric coeff +# ), +# shortDesc = u"""Default""", +# longDesc = u""" +# David made it up as example +# """, +# metal = "Pt", +# facet = "111", +# site = "" +# ) diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_Dissociation/groups.py b/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_Dissociation/groups.py new file mode 100644 index 0000000000..f015fe7ea9 --- /dev/null +++ b/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_Dissociation/groups.py @@ -0,0 +1,238 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface_Proton_Electron_Reduction_Beta_Dissociation/groups" +shortDesc = u"" +longDesc = u""" + + *1 + | + *2 + *4H+ + *e- ----> *2 + *1-*4 + | || + ~*3~ ~*3~ + +The rate, which should be in mol/m2/s, +will be given by k * (mol/m2) * (mol/m3) * 1 +so k should be in (m3/mol/s). +""" + +template(reactants=["Adsorbate", "Proton"], products=["Reduced", "Adsorbate1"], ownReverse=False) + +reverse = "Surface_Proton_Electron_Oxidation_Beta_Dissociation" + +reactantNum = 2 +productNum = 2 +allowChargedSpecies = True +electrons = -1 + +recipe(actions=[ + ['LOSE_CHARGE', '*4', 1], + ['BREAK_BOND', '*1', 1, '*2'], + ['CHANGE_BOND', '*2', 1, '*3'], + ['FORM_BOND', '*1', 1, '*4'], +]) + +entry( + index = 1, + label = "Adsorbate", + group = +""" +1 *1 R!H u0 {2,S} +2 *2 R!H u0 {1,S} {3,[S,D,T]} +3 *3 X u0 {2,[S,D,T]} +""", + kinetics = None, +) + +entry( + index = 2, + label = "Proton", + group = +""" +1 *4 H+ u0 p0 c+1 +""", + kinetics = None, +) + +entry( + index = 4, + label = "CRX", + group = +""" +1 *1 C u0 {2,S} +2 *2 R!H u0 {1,S} {3,[S,D,T]} +3 *3 X u0 {2,[S,D,T]} +""", + kinetics = None, +) + +entry( + index = 5, + label = "CCX", + group = +""" +1 *1 C u0 {2,S} +2 *2 C u0 {1,S} {3,[S,D,T]} +3 *3 X u0 {2,[S,D,T]} +""", + kinetics = None, +) + +entry( + index = 6, + label = "COX", + group = +""" +1 *1 C u0 {2,S} +2 *2 O u0 {1,S} {3,S} +3 *3 X u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 7, + label = "CNX", + group = +""" +1 *1 C u0 {2,S} +2 *2 N u0 {1,S} {3,[S,D]} +3 *3 X u0 {2,[S,D]} +""", + kinetics = None, +) + + +entry( + index = 8, + label = "NRX", + group = +""" +1 *1 N u0 {2,S} +2 *2 R!H u0 {1,S} {3,[S,D,T]} +3 *3 X u0 {2,[S,D,T]} +""", + kinetics = None, +) + +entry( + index = 9, + label = "NNX", + group = +""" +1 *1 N u0 {2,S} +2 *2 N u0 {1,S} {3,[S,D]} +3 *3 X u0 {2,[S,D]} +""", + kinetics = None, +) + +entry( + index = 10, + label = "NOX", + group = +""" +1 *1 N u0 {2,S} +2 *2 O u0 {1,S} {3,S} +3 *3 X u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 11, + label = "NCX", + group = +""" +1 *1 N u0 {2,S} +2 *2 C u0 {1,S} {3,[S,D,T]} +3 *3 X u0 {2,[S,D,T]} +""", + kinetics = None, +) + + + +entry( + index = 12, + label = "ORX", + group = +""" +1 *1 O u0 {2,S} +2 *2 R!H u0 {1,S} {3,[S,D,T]} +3 *3 X u0 {2,[S,D,T]} +""", + kinetics = None, +) + +entry( + index = 13, + label = "OCX", + group = +""" +1 *1 O u0 {2,S} +2 *2 C u0 {1,S} {3,[S,D,T]} +3 *3 X u0 {2,[S,D,T]} +""", + kinetics = None, +) + +entry( + index = 14, + label = "OOX", + group = +""" +1 *1 O u0 {2,S} +2 *2 O u0 {1,S} {3,S} +3 *3 X u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 15, + label = "ONX", + group = +""" +1 *1 O u0 {2,S} +2 *2 N u0 {1,S} {3,[S,D]} +3 *3 X u0 {2,[S,D]} +""", + kinetics = None, +) + +entry( + index = 16, + label = "H2N-N-X", + group = +""" +1 *1 N u0 {2,S} {4,S} {5,S} +2 *2 N u0 {1,S} {3,S} +3 *3 X u0 {2,S} +4 H u0 {1,S} +5 H u0 {1,S} +""", + kinetics = None, +) + + +tree( +""" +L1: Adsorbate + L2: CRX + L3: CCX + L3: COX + L3: CNX + L2: ORX + L3: OCX + L3: OOX + L3: ONX + L2: NRX + L3: NCX + L3: NOX + L3: NNX + L4: H2N-N-X + +L1: Proton +""" +) \ No newline at end of file diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_Dissociation/rules.py b/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_Dissociation/rules.py new file mode 100644 index 0000000000..64a19bb210 --- /dev/null +++ b/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_Dissociation/rules.py @@ -0,0 +1,152 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface_Proton__Reduction_Beta/rules" +shortDesc = u"" +longDesc = u""" +Surface adsorption of a single radical forming a single bond to the surface site +""" + +# entry( +# index = 0, +# label = "Adsorbate;Proton", +# kinetics = SurfaceChargeTransfer( +# alpha = 0.25, +# A = (2.5e10, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ +# n = 0, # temperature coeff, 0 default +# V0 = None, # Reference potential +# Ea = (100, 'kJ/mol'), # activation energy at the reversible potential +# Tmin = (200, 'K'), +# Tmax = (3000, 'K'), +# electrons = -1, # electron stochiometric coeff +# ), +# rank = 0, +# shortDesc = u"""Default""", +# longDesc = u"""""" +# ) + +entry( + index = 1, + label = "COX;Proton", + kinetics = SurfaceChargeTransfer( + alpha = 0.25, + A = (2.5e10, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ + n = 0, # temperature coeff, 0 default + V0 = None, # Reference potential + Ea = (40, 'kJ/mol'), # activation energy at the reversible potential + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + electrons = -1, # electron stochiometric coeff + ), + rank = 0, + shortDesc = u"""Default""", + longDesc = u"""""" +) + +entry( + index = 2, + label = "OCX;Proton", + kinetics = SurfaceChargeTransfer( + alpha = 0.25, + A = (2.5e10, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ + n = 0, # temperature coeff, 0 default + V0 = None, # Reference potential + Ea = (20, 'kJ/mol'), # activation energy at the reversible potential + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + electrons = -1, # electron stochiometric coeff + ), + rank = 0, + shortDesc = u"""Default""", + longDesc = u"""""" +) + +entry( + index = 3, + label = "OOX;Proton", + kinetics = SurfaceChargeTransfer( + alpha = 0.25, + A = (2.5e10, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ + n = 0, # temperature coeff, 0 default + V0 = None, # Reference potential + Ea = (10, 'kJ/mol'), # activation energy at the reversible potential + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + electrons = -1, # electron stochiometric coeff + ), + rank = 0, + shortDesc = u"""Default""", + longDesc = u"""""" +) + +entry( + index = 4, + label = "CCX;Proton", + kinetics = SurfaceChargeTransfer( + alpha = 0.25, + A = (2.5e10, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ + n = 0, # temperature coeff, 0 default + V0 = None, # Reference potential + Ea = (40, 'kJ/mol'), # activation energy at the reversible potential + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + electrons = -1, # electron stochiometric coeff + ), + rank = 0, + shortDesc = u"""Default""", + longDesc = u"""""" +) + +entry( + index = 5, + label = "NNX;Proton", + kinetics = SurfaceChargeTransfer( + alpha = 0.25, + A = (2.5e10, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ + n = 0, # temperature coeff, 0 default + V0 = None, # Reference potential + Ea = (10, 'kJ/mol'), # + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + electrons = -1, # electron stochiometric coeff + ), + rank = 0, + shortDesc = u"""Default""", + longDesc = u"""""" +) + +entry( + index = 6, + label = "NOX;Proton", + kinetics = SurfaceChargeTransfer( + alpha = 0.25, + A = (2.5e10, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ + n = 0, # temperature coeff, 0 default + V0 = None, # Reference potential + Ea = (20, 'kJ/mol'), # + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + electrons = -1, # electron stochiometric coeff + ), + rank = 0, + shortDesc = u"""Default""", + longDesc = u"""""" +) + +entry( + index = 7, + label = "ONX;Proton", + kinetics = SurfaceChargeTransfer( + alpha = 0.25, + A = (2.5e10, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ + n = 0, # temperature coeff, 0 default + V0 = None, # Reference potential + Ea = (20, 'kJ/mol'), # + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + electrons = -1, # electron stochiometric coeff + ), + rank = 0, + shortDesc = u"""Default""", + longDesc = u"""""" +) \ No newline at end of file diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_Dissociation/training/dictionary.txt b/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_Dissociation/training/dictionary.txt new file mode 100644 index 0000000000..1e25da5418 --- /dev/null +++ b/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_Dissociation/training/dictionary.txt @@ -0,0 +1,11 @@ +H +1 *4 H u0 p0 c+1 + +e +1 *5 e u0 p0 c-1 + +HNNX +1 *1 N u0 p1 {2,D} {4,S} +2 *2 N u0 p1 {1,D} {3,S} +3 *3 X u0 p0 {2,S} +4 H u0 p0 {1,S} \ No newline at end of file diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_Dissociation/training/reactions.py b/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_Dissociation/training/reactions.py new file mode 100644 index 0000000000..d778562677 --- /dev/null +++ b/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_Dissociation/training/reactions.py @@ -0,0 +1,32 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface_Proton_Electron_Reduction_Beta/training" +shortDesc = u"Reaction kinetics used to generate rate rules" +longDesc = u""" +Put kinetic parameters for specific reactions in this file to use as a +training set for generating rate rules to populate this kinetics family. +""" + +# entry( +# index = 1, +# label = "HNNX + H <=> H2NNX", +# degeneracy = 1, +# kinetics = SurfaceChargeTransfer( +# a = 0.5, # charge transfer coeff +# A = (1.0e10, 'm^3/(mol*s)'), # pre-exponential factor +# n = 0, # temperature coeff +# V0 = (0, 'V') # reference potential +# Ea = (40, 'kJ/mol') # activation energy +# Tmin = (200, 'K'), +# Tmax = (3000, 'K'), +# electrons = -1, # electron stochiometric coeff +# ), +# shortDesc = u"""Default""", +# longDesc = u""" +# David made it up as example +# """, +# metal = "Pt", +# facet = "111", +# site = "" +# ) diff --git a/input/kinetics/families/recommended.py b/input/kinetics/families/recommended.py index 36dad93b66..0c8fc5d2b0 100644 --- a/input/kinetics/families/recommended.py +++ b/input/kinetics/families/recommended.py @@ -115,7 +115,8 @@ 'Surface_Dissociation_Beta', 'Surface_Adsorption_Bidentate', 'Surface_Bidentate_Dissociation', - 'Surface_Dissociation_to_Bidentate', + 'Surface_DoubleBond_to_Bidentate', + 'Surface_Dissociation_to_Bidentate', 'Surface_vdW_to_Bidentate', 'Surface_Adsorption_Dissociative_Double', 'Surface_Abstraction_Beta', @@ -124,6 +125,10 @@ 'Surface_Dissociation_Beta_vdW', 'Surface_Abstraction_Beta_vdW', 'Surface_Abstraction_Single_vdW', + #'Surface_Carbonate_Deposition', + #'Surface_Carbonate_F_CO_Decomposition', + #'Surface_Carbonate_2F_Decomposition', + #'Surface_Carbonate_CO_Decomposition' } # reaction families for halogen chemistry only @@ -148,3 +153,22 @@ 'Surface_DoubleBond_to_Bidentate', 'Surface_Addition_Single_vdW', } + +# Electrochemical families! +electrochem = { + # 'Surface_Proton_Electron_Reduction_Alpha', + # 'Surface_Proton_Electron_Reduction_Alpha_vdW', + # 'Surface_Proton_Electron_Reduction_Beta', + # 'Surface_Proton_Electron_Reduction_Beta_vdW', + # 'Surface_Proton_Electron_Reduction_Beta_Dissociation', + '1,2_Elimination_LiR', + '1,2_Intra_Elimination_LiR', + 'Cation_Addition_MultipleBond', + 'Cation_NO_Substitution', + 'Cation_NO_Ring_Opening', + 'Cation_Li_Abstraction', + 'Cation_R_Recombination', + 'Cation_Addition_MultipleBond_Disprop', + 'Li_Abstraction', + 'R_Addition_MultipleBond_Disprop', +} diff --git a/input/kinetics/libraries/Chung_solvation_corrections/dictionary.txt b/input/kinetics/libraries/Chung_solvation_corrections/dictionary.txt new file mode 100644 index 0000000000..4d3e2110f5 --- /dev/null +++ b/input/kinetics/libraries/Chung_solvation_corrections/dictionary.txt @@ -0,0 +1,4262 @@ +C=C=[C]C +multiplicity 2 +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {4,D} {8,S} {9,S} +3 C u1 p0 c0 {1,S} {4,D} +4 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} + +[CH2]C=C=C +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,D} {5,S} +2 C u1 p0 c0 {1,S} {6,S} {7,S} +3 C u0 p0 c0 {4,D} {8,S} {9,S} +4 C u0 p0 c0 {1,D} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +C=[C]C +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,D} {7,S} {8,S} +3 C u1 p0 c0 {1,S} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +[CH]=CC +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u1 p0 c0 {2,D} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} + +CC(=O)C(C)O[O] +multiplicity 2 +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {7,D} +3 O u1 p2 c0 {1,S} +4 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {7,S} {12,S} {13,S} {14,S} +7 C u0 p0 c0 {2,D} {4,S} {6,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} + +[CH2]C(OO)C(C)=O +multiplicity 2 +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {14,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {6,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {3,D} {4,S} {5,S} +7 C u1 p0 c0 {4,S} {12,S} {13,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {2,S} + +CC(C)(C)O[O] +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 O u1 p2 c0 {1,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} + +[CH2]C(C)(C)OO +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {15,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 C u1 p0 c0 {3,S} {13,S} {14,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {2,S} + +CC(C)(C=O)CO[O] +multiplicity 2 +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {8,D} +3 O u1 p2 c0 {1,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +6 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +7 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} +8 C u0 p0 c0 {2,D} {4,S} {17,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} + +CC(C)([C]=O)COO +multiplicity 2 +1 O u0 p2 c0 {2,S} {5,S} +2 O u0 p2 c0 {1,S} {17,S} +3 O u0 p2 c0 {8,D} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +6 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +7 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} +8 C u1 p0 c0 {3,D} {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {2,S} + +CC(C)(C=O)O[O] +multiplicity 2 +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {7,D} +3 O u1 p2 c0 {1,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +7 C u0 p0 c0 {2,D} {4,S} {14,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} + +CC(C)([C]=O)OO +multiplicity 2 +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {14,S} +3 O u0 p2 c0 {7,D} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +7 C u1 p0 c0 {3,D} {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {2,S} + +[CH2]C(C)(C=O)OO +multiplicity 2 +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {14,S} +3 O u0 p2 c0 {7,D} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 C u1 p0 c0 {4,S} {11,S} {12,S} +7 C u0 p0 c0 {3,D} {4,S} {13,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {2,S} + +CC(C)(CO)O[O] +multiplicity 2 +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {5,S} {16,S} +3 O u1 p2 c0 {1,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +6 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +7 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {2,S} + +CC(C)([CH]O)OO +multiplicity 2 +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {7,S} {15,S} +3 O u0 p2 c0 {1,S} {16,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +7 C u1 p0 c0 {2,S} {4,S} {14,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} + +[CH2]C(C)(CO)OO +multiplicity 2 +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {5,S} {15,S} +3 O u0 p2 c0 {1,S} {16,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +6 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +7 C u1 p0 c0 {4,S} {13,S} {14,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} + +CC(C)(COO)O[O] +multiplicity 2 +1 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {1,S} {17,S} +4 O u1 p2 c0 {2,S} +5 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +6 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +7 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +8 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {3,S} + +[CH2]C(C)(COO)OO +multiplicity 2 +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {3,S} {6,S} +3 O u0 p2 c0 {2,S} {16,S} +4 O u0 p2 c0 {1,S} {17,S} +5 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +6 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} +7 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +8 C u1 p0 c0 {5,S} {14,S} {15,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} + +CC(C)(CO[O])OO +multiplicity 2 +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {1,S} {17,S} +4 O u1 p2 c0 {2,S} +5 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +6 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} +7 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +8 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {3,S} + +CC(C)(O)CO[O] +multiplicity 2 +1 O u0 p2 c0 {4,S} {16,S} +2 O u0 p2 c0 {3,S} {5,S} +3 O u1 p2 c0 {2,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +6 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +7 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {1,S} + +[CH2]C(C)(O)COO +multiplicity 2 +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {4,S} {15,S} +3 O u0 p2 c0 {1,S} {16,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +6 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +7 C u1 p0 c0 {4,S} {13,S} {14,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} + +CC(C)C(O)O[O] +multiplicity 2 +1 O u0 p2 c0 {5,S} {16,S} +2 O u0 p2 c0 {3,S} {5,S} +3 O u1 p2 c0 {2,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {2,S} {4,S} {9,S} +6 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +7 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {1,S} + +C[C](C)C(O)OO +multiplicity 2 +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,S} {15,S} +3 O u0 p2 c0 {1,S} {16,S} +4 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +5 C u0 p0 c0 {7,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {7,S} {12,S} {13,S} {14,S} +7 C u1 p0 c0 {4,S} {5,S} {6,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} + +[CH2]C(C)C(O)OO +multiplicity 2 +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {5,S} {15,S} +3 O u0 p2 c0 {1,S} {16,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {2,S} {4,S} {9,S} +6 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +7 C u1 p0 c0 {4,S} {13,S} {14,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} + +CC(C)CO[O] +multiplicity 2 +1 O u0 p2 c0 {2,S} {4,S} +2 O u1 p2 c0 {1,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} + +C[C](C)COO +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {15,S} +3 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {6,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {6,S} {12,S} {13,S} {14,S} +6 C u1 p0 c0 {3,S} {4,S} {5,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {2,S} + +[CH2]C(C)COO +multiplicity 2 +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {15,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 C u1 p0 c0 {3,S} {13,S} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {2,S} + +CC(C)O[O] +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 O u1 p2 c0 {1,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} + +C[C](C)OO +multiplicity 2 +1 O u0 p2 c0 {2,S} {5,S} +2 O u0 p2 c0 {1,S} {12,S} +3 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +5 C u1 p0 c0 {1,S} {3,S} {4,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {2,S} + +[CH2]C(C)OO +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {12,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 C u1 p0 c0 {3,S} {10,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {2,S} + +CC(CCO)O[O] +multiplicity 2 +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {6,S} {16,S} +3 O u1 p2 c0 {1,S} +4 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {6,S} {9,S} {10,S} +6 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +7 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {2,S} + +CC(C[CH]O)OO +multiplicity 2 +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {7,S} {15,S} +3 O u0 p2 c0 {1,S} {16,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {8,S} +5 C u0 p0 c0 {4,S} {7,S} {9,S} {10,S} +6 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +7 C u1 p0 c0 {2,S} {5,S} {14,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} + +CC([CH]CO)OO +multiplicity 2 +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {6,S} {15,S} +3 O u0 p2 c0 {1,S} {16,S} +4 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {2,S} {7,S} {12,S} {13,S} +7 C u1 p0 c0 {4,S} {6,S} {14,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} + +CC(CO)CO[O] +multiplicity 2 +1 O u0 p2 c0 {5,S} {16,S} +2 O u0 p2 c0 {3,S} {6,S} +3 O u1 p2 c0 {2,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +6 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +7 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {1,S} + +CC([CH]O)COO +multiplicity 2 +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {7,S} {15,S} +3 O u0 p2 c0 {1,S} {16,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +6 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +7 C u1 p0 c0 {2,S} {4,S} {14,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} + +C[C](CO)COO +multiplicity 2 +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {5,S} {15,S} +3 O u0 p2 c0 {1,S} {16,S} +4 C u0 p0 c0 {1,S} {7,S} {10,S} {11,S} +5 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {7,S} {12,S} {13,S} {14,S} +7 C u1 p0 c0 {4,S} {5,S} {6,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} + +[CH2]C(CO)COO +multiplicity 2 +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {6,S} {15,S} +3 O u0 p2 c0 {1,S} {16,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} +6 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} +7 C u1 p0 c0 {4,S} {13,S} {14,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} + +CC(CO[O])COO +multiplicity 2 +1 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {4,S} {7,S} +3 O u0 p2 c0 {1,S} {17,S} +4 O u1 p2 c0 {2,S} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +7 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} +8 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {3,S} + +C[C](COO)COO +multiplicity 2 +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {1,S} {16,S} +4 O u0 p2 c0 {2,S} {17,S} +5 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +6 C u0 p0 c0 {2,S} {8,S} {11,S} {12,S} +7 C u0 p0 c0 {8,S} {13,S} {14,S} {15,S} +8 C u1 p0 c0 {5,S} {6,S} {7,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} + +[CH2]C(COO)COO +multiplicity 2 +1 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {4,S} {7,S} +3 O u0 p2 c0 {1,S} {16,S} +4 O u0 p2 c0 {2,S} {17,S} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +7 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} +8 C u1 p0 c0 {5,S} {14,S} {15,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} + +CC(CO[O])OO +multiplicity 2 +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {1,S} {14,S} +4 O u1 p2 c0 {2,S} +5 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +6 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} +7 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {3,S} + +[CH2]C(COO)OO +multiplicity 2 +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {3,S} {6,S} +3 O u0 p2 c0 {2,S} {13,S} +4 O u0 p2 c0 {1,S} {14,S} +5 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +6 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} +7 C u1 p0 c0 {5,S} {11,S} {12,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} + +CC(O)C(C)O[O] +multiplicity 2 +1 O u0 p2 c0 {4,S} {16,S} +2 O u0 p2 c0 {3,S} {5,S} +3 O u1 p2 c0 {2,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {8,S} +5 C u0 p0 c0 {2,S} {4,S} {7,S} {9,S} +6 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +7 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {1,S} + +C[C](O)C(C)OO +multiplicity 2 +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {7,S} {15,S} +3 O u0 p2 c0 {1,S} {16,S} +4 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {7,S} {12,S} {13,S} {14,S} +7 C u1 p0 c0 {2,S} {4,S} {6,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} + +[CH2]C(O)C(C)OO +multiplicity 2 +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {5,S} {15,S} +3 O u0 p2 c0 {1,S} {16,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {8,S} +5 C u0 p0 c0 {2,S} {4,S} {7,S} {9,S} +6 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +7 C u1 p0 c0 {5,S} {13,S} {14,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} + +[CH2]C(OO)C(C)O +multiplicity 2 +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {4,S} {15,S} +3 O u0 p2 c0 {1,S} {16,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {8,S} +5 C u0 p0 c0 {1,S} {4,S} {7,S} {9,S} +6 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +7 C u1 p0 c0 {5,S} {13,S} {14,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} + +CC(O)CCO[O] +multiplicity 2 +1 O u0 p2 c0 {4,S} {16,S} +2 O u0 p2 c0 {3,S} {6,S} +3 O u1 p2 c0 {2,S} +4 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {6,S} {9,S} {10,S} +6 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +7 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {1,S} + +CC(O)[CH]COO +multiplicity 2 +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {4,S} {15,S} +3 O u0 p2 c0 {1,S} {16,S} +4 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {7,S} {12,S} {13,S} +6 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +7 C u1 p0 c0 {4,S} {5,S} {14,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} + +C[C](O)CCOO +multiplicity 2 +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {7,S} {15,S} +3 O u0 p2 c0 {1,S} {16,S} +4 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +6 C u0 p0 c0 {7,S} {12,S} {13,S} {14,S} +7 C u1 p0 c0 {2,S} {4,S} {6,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} + +[CH2]C(O)CCOO +multiplicity 2 +1 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {5,S} {15,S} +3 O u0 p2 c0 {1,S} {16,S} +4 C u0 p0 c0 {5,S} {6,S} {9,S} {10,S} +5 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} +6 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} +7 C u1 p0 c0 {5,S} {13,S} {14,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} + +CCC(C)(O)O[O] +multiplicity 2 +1 O u0 p2 c0 {4,S} {16,S} +2 O u0 p2 c0 {3,S} {4,S} +3 O u1 p2 c0 {2,S} +4 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +5 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +7 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {1,S} + +C[CH]C(C)(O)OO +multiplicity 2 +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,S} {15,S} +3 O u0 p2 c0 {1,S} {16,S} +4 C u0 p0 c0 {1,S} {2,S} {5,S} {7,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +7 C u1 p0 c0 {4,S} {6,S} {14,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} + +[CH2]C(O)(CC)OO +multiplicity 2 +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,S} {15,S} +3 O u0 p2 c0 {1,S} {16,S} +4 C u0 p0 c0 {1,S} {2,S} {5,S} {7,S} +5 C u0 p0 c0 {4,S} {6,S} {8,S} {9,S} +6 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +7 C u1 p0 c0 {4,S} {13,S} {14,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} + +[CH2]CC(C)(O)OO +multiplicity 2 +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,S} {15,S} +3 O u0 p2 c0 {1,S} {16,S} +4 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +5 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +7 C u1 p0 c0 {5,S} {13,S} {14,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} + +CCC(C)O[O] +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 O u1 p2 c0 {1,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {7,S} +4 C u0 p0 c0 {3,S} {6,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +6 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} + +C[CH]C(C)OO +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {15,S} +3 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +6 C u1 p0 c0 {3,S} {5,S} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {2,S} + +[CH2]C(CC)OO +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {15,S} +3 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {5,S} {8,S} {9,S} +5 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +6 C u1 p0 c0 {3,S} {13,S} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {2,S} + +[CH2]CC(C)OO +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {15,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {7,S} +4 C u0 p0 c0 {3,S} {6,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 C u1 p0 c0 {4,S} {13,S} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {2,S} + +CCC(C)[O] +multiplicity 2 +1 O u1 p2 c0 {3,S} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {5,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +[CH2]CC(C)O +multiplicity 2 +1 O u0 p2 c0 {2,S} {14,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 C u1 p0 c0 {3,S} {12,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} + +CCC(CO)O[O] +multiplicity 2 +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {6,S} {16,S} +3 O u1 p2 c0 {1,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {8,S} +5 C u0 p0 c0 {4,S} {7,S} {9,S} {10,S} +6 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +7 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {2,S} + +CCC([CH]O)OO +multiplicity 2 +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {7,S} {15,S} +3 O u0 p2 c0 {1,S} {16,S} +4 C u0 p0 c0 {1,S} {5,S} {7,S} {10,S} +5 C u0 p0 c0 {4,S} {6,S} {8,S} {9,S} +6 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +7 C u1 p0 c0 {2,S} {4,S} {14,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} + +C[CH]C(CO)OO +multiplicity 2 +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {5,S} {15,S} +3 O u0 p2 c0 {1,S} {16,S} +4 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +5 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} +6 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +7 C u1 p0 c0 {4,S} {6,S} {14,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} + +[CH2]CC(CO)OO +multiplicity 2 +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {6,S} {15,S} +3 O u0 p2 c0 {1,S} {16,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {8,S} +5 C u0 p0 c0 {4,S} {7,S} {9,S} {10,S} +6 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +7 C u1 p0 c0 {5,S} {13,S} {14,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} + +CCC(O)CO[O] +multiplicity 2 +1 O u0 p2 c0 {4,S} {16,S} +2 O u0 p2 c0 {3,S} {6,S} +3 O u1 p2 c0 {2,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {8,S} +5 C u0 p0 c0 {4,S} {7,S} {9,S} {10,S} +6 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +7 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {1,S} + +CC[C](O)COO +multiplicity 2 +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {7,S} {15,S} +3 O u0 p2 c0 {1,S} {16,S} +4 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} +6 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +7 C u1 p0 c0 {2,S} {4,S} {5,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} + +C[CH]C(O)COO +multiplicity 2 +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {4,S} {15,S} +3 O u0 p2 c0 {1,S} {16,S} +4 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +6 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +7 C u1 p0 c0 {4,S} {6,S} {14,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} + +[CH2]CC(O)COO +multiplicity 2 +1 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {4,S} {15,S} +3 O u0 p2 c0 {1,S} {16,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {8,S} +5 C u0 p0 c0 {4,S} {7,S} {9,S} {10,S} +6 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} +7 C u1 p0 c0 {5,S} {13,S} {14,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} + +CCCC(O)O[O] +multiplicity 2 +1 O u0 p2 c0 {6,S} {16,S} +2 O u0 p2 c0 {3,S} {6,S} +3 O u1 p2 c0 {2,S} +4 C u0 p0 c0 {5,S} {6,S} {10,S} {11,S} +5 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {1,S} {2,S} {4,S} {12,S} +7 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {1,S} + +CC[CH]C(O)OO +multiplicity 2 +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {5,S} {15,S} +3 O u0 p2 c0 {1,S} {16,S} +4 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {2,S} {7,S} {10,S} +6 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +7 C u1 p0 c0 {4,S} {5,S} {14,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} + +C[CH]CC(O)OO +multiplicity 2 +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {5,S} {15,S} +3 O u0 p2 c0 {1,S} {16,S} +4 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {2,S} {4,S} {10,S} +6 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +7 C u1 p0 c0 {4,S} {6,S} {14,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} + +[CH2]CCC(O)OO +multiplicity 2 +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {5,S} {15,S} +3 O u0 p2 c0 {1,S} {16,S} +4 C u0 p0 c0 {5,S} {6,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {2,S} {4,S} {12,S} +6 C u0 p0 c0 {4,S} {7,S} {10,S} {11,S} +7 C u1 p0 c0 {6,S} {13,S} {14,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} + +CCCCO[O] +multiplicity 2 +1 O u0 p2 c0 {2,S} {5,S} +2 O u1 p2 c0 {1,S} +3 C u0 p0 c0 {4,S} {5,S} {9,S} {10,S} +4 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {3,S} {11,S} {12,S} +6 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} + +CC[CH]COO +multiplicity 2 +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {15,S} +3 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +5 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +6 C u1 p0 c0 {3,S} {4,S} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {2,S} + +C[CH]CCOO +multiplicity 2 +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {15,S} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +5 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +6 C u1 p0 c0 {3,S} {5,S} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {2,S} + +[CH2]CCCOO +multiplicity 2 +1 O u0 p2 c0 {2,S} {5,S} +2 O u0 p2 c0 {1,S} {15,S} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {6,S} {9,S} {10,S} +5 C u0 p0 c0 {1,S} {3,S} {11,S} {12,S} +6 C u1 p0 c0 {4,S} {13,S} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {2,S} + +CCCC[O] +multiplicity 2 +1 O u1 p2 c0 {5,S} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {1,S} {3,S} {13,S} {14,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +C[CH]CCO +multiplicity 2 +1 O u0 p2 c0 {3,S} {14,S} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +4 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +5 C u1 p0 c0 {2,S} {4,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} + +[CH2]CCCO +multiplicity 2 +1 O u0 p2 c0 {4,S} {14,S} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +5 C u1 p0 c0 {3,S} {12,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} + +CCCO[O] +multiplicity 2 +1 O u0 p2 c0 {2,S} {4,S} +2 O u1 p2 c0 {1,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} + +C[CH]COO +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {12,S} +3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {5,S} {8,S} {9,S} {10,S} +5 C u1 p0 c0 {3,S} {4,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {2,S} + +[CH2]CCOO +multiplicity 2 +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {12,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +5 C u1 p0 c0 {3,S} {10,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {2,S} + +COCO[O] +multiplicity 2 +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {3,S} {4,S} +3 O u1 p2 c0 {2,S} +4 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +5 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} + +[CH2]OCOO +multiplicity 2 +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {3,S} {4,S} +3 O u0 p2 c0 {2,S} {10,S} +4 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +5 C u1 p0 c0 {1,S} {8,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {3,S} + +CO[C]=O +multiplicity 2 +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +4 C u1 p0 c0 {1,S} {2,D} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +[CH2]OC=O +multiplicity 2 +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,D} +3 C u1 p0 c0 {1,S} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {2,D} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} + +C[CH]O +multiplicity 2 +1 O u0 p2 c0 {3,S} {8,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u1 p0 c0 {1,S} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} + +[CH2]CO +multiplicity 2 +1 O u0 p2 c0 {2,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u1 p0 c0 {2,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} + +[CH2]C(C)C +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u1 p0 c0 {1,S} {12,S} {13,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} + +C[C](C)C +multiplicity 2 +1 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +4 C u1 p0 c0 {1,S} {2,S} {3,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} + +[CH2]C=C +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 C u1 p0 c0 {1,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +CCC[CH]O +multiplicity 2 +1 O u0 p2 c0 {5,S} {14,S} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u1 p0 c0 {1,S} {3,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} + +[CH2]COO +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {9,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u1 p0 c0 {3,S} {7,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} + +CCO[O] +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 O u1 p2 c0 {1,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} + +[CH]=CC#C +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {5,S} +2 C u0 p0 c0 {1,S} {4,T} +3 C u1 p0 c0 {1,D} {6,S} +4 C u0 p0 c0 {2,T} {7,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} + +C#C[C]=C +multiplicity 2 +1 C u0 p0 c0 {2,D} {5,S} {6,S} +2 C u1 p0 c0 {1,D} {3,S} +3 C u0 p0 c0 {2,S} {4,T} +4 C u0 p0 c0 {3,T} {7,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {4,S} + +[CH]=CC=C +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {5,S} +2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 C u1 p0 c0 {2,D} {9,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} + +C=[C]C=C +multiplicity 2 +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 C u0 p0 c0 {1,D} {6,S} {7,S} +3 C u0 p0 c0 {4,D} {8,S} {9,S} +4 C u1 p0 c0 {1,S} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +[O]COC=O +multiplicity 2 +1 O u0 p2 c0 {4,S} {5,S} +2 O u1 p2 c0 {4,S} +3 O u0 p2 c0 {5,D} +4 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +5 C u0 p0 c0 {1,S} {3,D} {8,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} + +O=[C]OCO +multiplicity 2 +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {8,S} +3 O u0 p2 c0 {5,D} +4 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +5 C u1 p0 c0 {1,S} {3,D} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {2,S} + +[O]COO +multiplicity 2 +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {7,S} +3 O u1 p2 c0 {4,S} +4 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {2,S} + +[O]OCO +multiplicity 2 +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,S} {7,S} +3 O u1 p2 c0 {1,S} +4 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {2,S} + +[O]OCC=O +multiplicity 2 +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {5,D} +3 O u1 p2 c0 {1,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {2,D} {4,S} {8,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} + +O=[C]COO +multiplicity 2 +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {8,S} +3 O u0 p2 c0 {5,D} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 C u1 p0 c0 {3,D} {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {2,S} + +[O]OCCCCO +multiplicity 2 +1 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {7,S} {16,S} +3 O u1 p2 c0 {1,S} +4 C u0 p0 c0 {5,S} {6,S} {8,S} {9,S} +5 C u0 p0 c0 {4,S} {7,S} {10,S} {11,S} +6 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +7 C u0 p0 c0 {2,S} {5,S} {14,S} {15,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {2,S} + +OCC[CH]COO +multiplicity 2 +1 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {5,S} {15,S} +3 O u0 p2 c0 {1,S} {16,S} +4 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +6 C u0 p0 c0 {1,S} {7,S} {12,S} {13,S} +7 C u1 p0 c0 {4,S} {6,S} {14,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} + +OC[CH]CCOO +multiplicity 2 +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {6,S} {15,S} +3 O u0 p2 c0 {1,S} {16,S} +4 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +6 C u0 p0 c0 {2,S} {7,S} {12,S} {13,S} +7 C u1 p0 c0 {4,S} {6,S} {14,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} + +O[CH]CCCOO +multiplicity 2 +1 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {7,S} {15,S} +3 O u0 p2 c0 {1,S} {16,S} +4 C u0 p0 c0 {5,S} {6,S} {8,S} {9,S} +5 C u0 p0 c0 {4,S} {7,S} {10,S} {11,S} +6 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +7 C u1 p0 c0 {2,S} {5,S} {14,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} + +[CH]=CCC +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {4,D} {10,S} +4 C u1 p0 c0 {3,D} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} + +C#C +1 C u0 p0 c0 {2,T} {3,S} +2 C u0 p0 c0 {1,T} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +C[CH2] +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u1 p0 c0 {1,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} + +[CH3] +multiplicity 2 +1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +[C]#C +multiplicity 2 +1 C u0 p0 c0 {2,T} {3,S} +2 C u1 p0 c0 {1,T} +3 H u0 p0 c0 {1,S} + +[CH]=C +multiplicity 2 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u1 p0 c0 {1,D} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} + +[H] +multiplicity 2 +1 H u1 p0 c0 + +[CH]=CO +multiplicity 2 +1 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 C u1 p0 c0 {2,D} {5,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} + +[OH] +multiplicity 2 +1 O u1 p2 c0 {2,S} +2 H u0 p0 c0 {1,S} + +C#CC#C +1 C u0 p0 c0 {2,S} {3,T} +2 C u0 p0 c0 {1,S} {4,T} +3 C u0 p0 c0 {1,T} {5,S} +4 C u0 p0 c0 {2,T} {6,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} + +C[C]=CC +multiplicity 2 +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {4,D} {11,S} +4 C u1 p0 c0 {2,S} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} + +C#CC +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,T} +3 C u0 p0 c0 {2,T} {7,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} + +C#CC=C +1 C u0 p0 c0 {2,D} {3,S} {5,S} +2 C u0 p0 c0 {1,D} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {4,T} +4 C u0 p0 c0 {3,T} {8,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} + +[CH2]C(C)(C)C=O +multiplicity 2 +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u1 p0 c0 {2,S} {13,S} {14,S} +6 C u0 p0 c0 {1,D} {2,S} {15,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} + +C=C(C)C +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {11,S} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +[CH]=O +multiplicity 2 +1 O u0 p2 c0 {2,D} +2 C u1 p0 c0 {1,D} {3,S} +3 H u0 p0 c0 {2,S} + +C[C](C)CO +multiplicity 2 +1 O u0 p2 c0 {2,S} {14,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {5,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +5 C u1 p0 c0 {2,S} {3,S} {4,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {1,S} + +[CH2]C(C)(C)O +multiplicity 2 +1 O u0 p2 c0 {2,S} {14,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 C u1 p0 c0 {2,S} {12,S} {13,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} + +[O]O +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 O u1 p2 c0 {1,S} +3 H u0 p0 c0 {1,S} + +C=C(C)C=O +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {4,D} {5,S} +4 C u0 p0 c0 {3,D} {9,S} {10,S} +5 C u0 p0 c0 {1,D} {3,S} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} + +C[C](C)C=O +multiplicity 2 +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +4 C u1 p0 c0 {2,S} {3,S} {5,S} +5 C u0 p0 c0 {1,D} {4,S} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} + +C=C(C)CO +1 O u0 p2 c0 {2,S} {13,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {3,S} {5,D} +5 C u0 p0 c0 {4,D} {11,S} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {1,S} + +[CH2]C(C)CO +multiplicity 2 +1 O u0 p2 c0 {3,S} {14,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 C u1 p0 c0 {2,S} {12,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} + +C=C(C)COO +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {14,S} +3 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {3,S} {4,S} {6,D} +6 C u0 p0 c0 {5,D} {12,S} {13,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {2,S} + +C=C(C)O +1 O u0 p2 c0 {3,S} {10,S} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {8,S} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {1,S} + +C[C](C)O +multiplicity 2 +1 O u0 p2 c0 {4,S} {11,S} +2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +4 C u1 p0 c0 {1,S} {2,S} {3,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {1,S} + +[CH2]C(C)O +multiplicity 2 +1 O u0 p2 c0 {2,S} {11,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 C u1 p0 c0 {2,S} {9,S} {10,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {1,S} + +CC[C](C)O +multiplicity 2 +1 O u0 p2 c0 {5,S} {14,S} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +5 C u1 p0 c0 {1,S} {2,S} {4,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {1,S} + +C=C(O)CC +1 O u0 p2 c0 {4,S} {13,S} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {4,D} {11,S} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {1,S} + +[CH2]CC(C)=O +multiplicity 2 +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,D} {2,S} {3,S} +5 C u1 p0 c0 {2,S} {11,S} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} + +C=C +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +C[C]=O +multiplicity 2 +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u1 p0 c0 {1,D} {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +[CH2]CCC=O +multiplicity 2 +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +4 C u1 p0 c0 {2,S} {10,S} {11,S} +5 C u0 p0 c0 {1,D} {3,S} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} + +[CH2]C=O +multiplicity 2 +1 O u0 p2 c0 {3,D} +2 C u1 p0 c0 {3,S} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} + +[CH2]CC=C +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,D} {7,S} +3 C u1 p0 c0 {1,S} {8,S} {9,S} +4 C u0 p0 c0 {2,D} {10,S} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +[CH2]CC=O +multiplicity 2 +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u1 p0 c0 {2,S} {7,S} {8,S} +4 C u0 p0 c0 {1,D} {2,S} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} + +[CH2]C(=C)CO +multiplicity 2 +1 O u0 p2 c0 {2,S} {12,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {4,S} {5,D} +4 C u1 p0 c0 {3,S} {8,S} {9,S} +5 C u0 p0 c0 {3,D} {10,S} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {1,S} + +C=C=C +1 C u0 p0 c0 {3,D} {4,S} {5,S} +2 C u0 p0 c0 {3,D} {6,S} {7,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} + +[CH2]O +multiplicity 2 +1 O u0 p2 c0 {2,S} {5,S} +2 C u1 p0 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} + +C=[C]CC +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {4,D} {10,S} {11,S} +4 C u1 p0 c0 {1,S} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} + +[CH2]C(=C)C +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 C u1 p0 c0 {2,S} {8,S} {9,S} +4 C u0 p0 c0 {2,D} {10,S} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +C=[C]CO +multiplicity 2 +1 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {4,D} {7,S} {8,S} +4 C u1 p0 c0 {2,S} {3,D} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} + +[CH2]C(=O)CC +multiplicity 2 +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,D} {2,S} {5,S} +5 C u1 p0 c0 {4,S} {11,S} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} + +C=C=O +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +[CH2]C(C)=O +multiplicity 2 +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,D} {2,S} {4,S} +4 C u1 p0 c0 {3,S} {8,S} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} + +C[CH]C(C)=O +multiplicity 2 +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +4 C u1 p0 c0 {2,S} {5,S} {12,S} +5 C u0 p0 c0 {1,D} {3,S} {4,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} + +C=CC(C)=O +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,D} {2,S} {4,S} +4 C u0 p0 c0 {3,S} {5,D} {9,S} +5 C u0 p0 c0 {4,D} {10,S} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} + +C=CC(C)O +1 O u0 p2 c0 {2,S} {13,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {5,D} {10,S} +5 C u0 p0 c0 {4,D} {11,S} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {1,S} + +C=CC +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +C[CH]CC +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +4 C u1 p0 c0 {1,S} {3,S} {13,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} + +C[CH]CC=O +multiplicity 2 +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +4 C u1 p0 c0 {2,S} {3,S} {11,S} +5 C u0 p0 c0 {1,D} {2,S} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} + +[CH2]C(C)C=O +multiplicity 2 +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u1 p0 c0 {2,S} {10,S} {11,S} +5 C u0 p0 c0 {1,D} {2,S} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} + +C[CH]CO +multiplicity 2 +1 O u0 p2 c0 {2,S} {11,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +4 C u1 p0 c0 {2,S} {3,S} {10,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {1,S} + +C=C[CH]C +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u1 p0 c0 {1,S} {3,S} {8,S} +3 C u0 p0 c0 {2,S} {4,D} {9,S} +4 C u0 p0 c0 {3,D} {10,S} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +C=CC=C +1 C u0 p0 c0 {2,S} {3,D} {5,S} +2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 C u0 p0 c0 {2,D} {9,S} {10,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +C[CH]C=CO +multiplicity 2 +1 O u0 p2 c0 {5,S} {12,S} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 C u1 p0 c0 {2,S} {4,S} {9,S} +4 C u0 p0 c0 {3,S} {5,D} {10,S} +5 C u0 p0 c0 {1,S} {4,D} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {1,S} + +C=CC=CO +1 O u0 p2 c0 {4,S} {11,S} +2 C u0 p0 c0 {3,S} {4,D} {7,S} +3 C u0 p0 c0 {2,S} {5,D} {6,S} +4 C u0 p0 c0 {1,S} {2,D} {8,S} +5 C u0 p0 c0 {3,D} {9,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {1,S} + +C=CC(C)[O] +multiplicity 2 +1 O u1 p2 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {5,D} {10,S} +5 C u0 p0 c0 {4,D} {11,S} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} + +C=CC=O +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {2,D} {6,S} {7,S} +4 C u0 p0 c0 {1,D} {2,S} {8,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} + +CC[CH]C=O +multiplicity 2 +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u1 p0 c0 {2,S} {5,S} {11,S} +5 C u0 p0 c0 {1,D} {4,S} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} + +C=CC[O] +multiplicity 2 +1 O u1 p2 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {4,D} {7,S} +4 C u0 p0 c0 {3,D} {8,S} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} + +C=CCC +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {4,D} {10,S} +4 C u0 p0 c0 {3,D} {11,S} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +[CH2]CCC +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u1 p0 c0 {2,S} {12,S} {13,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} + +CC[CH]CO +multiplicity 2 +1 O u0 p2 c0 {3,S} {14,S} +2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +5 C u1 p0 c0 {2,S} {3,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} + +C=CCCO +1 O u0 p2 c0 {3,S} {13,S} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {5,D} {10,S} +5 C u0 p0 c0 {4,D} {11,S} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {1,S} + +[CH2]C(CCO)OO +multiplicity 2 +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {6,S} {15,S} +3 O u0 p2 c0 {1,S} {16,S} +4 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {6,S} {9,S} {10,S} +6 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +7 C u1 p0 c0 {4,S} {13,S} {14,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} + +C=CCO +1 O u0 p2 c0 {2,S} {10,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {4,D} {7,S} +4 C u0 p0 c0 {3,D} {8,S} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {1,S} + +C=CCOO +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {11,S} +3 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {5,D} {8,S} +5 C u0 p0 c0 {4,D} {9,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {2,S} + +[CH2]OO +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {6,S} +3 C u1 p0 c0 {1,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} + +OOC[CH]COO +multiplicity 2 +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {1,S} {13,S} +4 O u0 p2 c0 {2,S} {14,S} +5 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {2,S} {7,S} {10,S} {11,S} +7 C u1 p0 c0 {5,S} {6,S} {12,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} + +C=CO +1 O u0 p2 c0 {2,S} {7,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 C u0 p0 c0 {2,D} {5,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {1,S} + +[CH2]C(O)CC +multiplicity 2 +1 O u0 p2 c0 {2,S} {14,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +5 C u1 p0 c0 {2,S} {12,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} + +C=COO +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {8,S} +3 C u0 p0 c0 {1,S} {4,D} {5,S} +4 C u0 p0 c0 {3,D} {6,S} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {2,S} + +CCC(O)C[O] +multiplicity 2 +1 O u0 p2 c0 {3,S} {15,S} +2 O u1 p2 c0 {5,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {7,S} +4 C u0 p0 c0 {3,S} {6,S} {8,S} {9,S} +5 C u0 p0 c0 {2,S} {3,S} {13,S} {14,S} +6 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {1,S} + +C=O +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + +CC[CH]O +multiplicity 2 +1 O u0 p2 c0 {4,S} {11,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u1 p0 c0 {1,S} {2,S} {10,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {1,S} + +CC(C[O])CO +multiplicity 2 +1 O u0 p2 c0 {4,S} {15,S} +2 O u1 p2 c0 {6,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 C u0 p0 c0 {2,S} {3,S} {13,S} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {1,S} + +[CH2]OC +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 C u1 p0 c0 {1,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +C[O] +multiplicity 2 +1 O u1 p2 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +CC(C)=C=O +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {3,S} {5,D} +5 C u0 p0 c0 {1,D} {4,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} + +CC(C)[CH]O +multiplicity 2 +1 O u0 p2 c0 {5,S} {14,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u1 p0 c0 {1,S} {2,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} + +CC(C)=CO +1 O u0 p2 c0 {5,S} {13,S} +2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {3,S} {5,D} +5 C u0 p0 c0 {1,S} {4,D} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {1,S} + +CC(C)([O])CO +multiplicity 2 +1 O u0 p2 c0 {4,S} {15,S} +2 O u1 p2 c0 {3,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +5 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {1,S} + +CC(C)=O +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,D} {2,S} {3,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} + +CC(C)(C)[O] +multiplicity 2 +1 O u1 p2 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +CC(C)([O])C=O +multiplicity 2 +1 O u1 p2 c0 {3,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 C u0 p0 c0 {2,D} {3,S} {13,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} + +CC(C)[O] +multiplicity 2 +1 O u1 p2 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +CC(C)C=O +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {1,D} {2,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} + +CC=C(C)O +1 O u0 p2 c0 {4,S} {13,S} +2 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {3,S} {4,D} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {1,S} + +C[CH]C(C)O +multiplicity 2 +1 O u0 p2 c0 {2,S} {14,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +5 C u1 p0 c0 {2,S} {4,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} + +CC=C(C)[O] +multiplicity 2 +1 O u1 p2 c0 {5,S} +2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {5,D} {12,S} +5 C u0 p0 c0 {1,S} {3,S} {4,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} + +CC=C=O +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {4,D} {8,S} +4 C u0 p0 c0 {1,D} {3,D} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} + +CC=CC +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {4,D} {11,S} +4 C u0 p0 c0 {2,S} {3,D} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} + +CC=CC=O +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {4,D} {9,S} +4 C u0 p0 c0 {3,D} {5,S} {10,S} +5 C u0 p0 c0 {1,D} {4,S} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} + +CC=CCO +1 O u0 p2 c0 {2,S} {13,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {5,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {5,D} {12,S} +5 C u0 p0 c0 {3,S} {4,D} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {1,S} + +CC=CO +1 O u0 p2 c0 {4,S} {10,S} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {4,D} {8,S} +4 C u0 p0 c0 {1,S} {3,D} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {1,S} + +CC([O])C(C)O +multiplicity 2 +1 O u0 p2 c0 {3,S} {15,S} +2 O u1 p2 c0 {4,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {7,S} +4 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S} +5 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +6 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {1,S} + +CC=O +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} + +CC([O])CCO +multiplicity 2 +1 O u0 p2 c0 {5,S} {15,S} +2 O u1 p2 c0 {4,S} +3 C u0 p0 c0 {4,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +5 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +6 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {1,S} + +CCC(C)=O +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {1,D} {2,S} {4,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} + +CCC=C=O +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {5,D} {11,S} +5 C u0 p0 c0 {1,D} {4,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} + +CCC=CO +1 O u0 p2 c0 {5,S} {13,S} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {5,D} {11,S} +5 C u0 p0 c0 {1,S} {4,D} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {1,S} + +CCC([O])CO +multiplicity 2 +1 O u0 p2 c0 {5,S} {15,S} +2 O u1 p2 c0 {3,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S} +4 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +6 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {1,S} + +CCC=O +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,D} {2,S} {10,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} + +CCC[O] +multiplicity 2 +1 O u1 p2 c0 {4,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +CCCC=O +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {1,D} {3,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} + +CCC[CH]OO +multiplicity 2 +1 O u0 p2 c0 {2,S} {6,S} +2 O u0 p2 c0 {1,S} {15,S} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {6,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +6 C u1 p0 c0 {1,S} {4,S} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {2,S} + +COC[O] +multiplicity 2 +1 O u0 p2 c0 {3,S} {4,S} +2 O u1 p2 c0 {4,S} +3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} + +COC=O +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,D} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} + +CC(C)C([O])O +multiplicity 2 +1 O u0 p2 c0 {4,S} {15,S} +2 O u1 p2 c0 {4,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,S} {3,S} {8,S} +5 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {1,S} + +O=CO +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} + +C[CH]C +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u1 p0 c0 {1,S} {2,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} + +CCCC([O])O +multiplicity 2 +1 O u0 p2 c0 {5,S} {15,S} +2 O u1 p2 c0 {5,S} +3 C u0 p0 c0 {4,S} {5,S} {9,S} {10,S} +4 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {2,S} {3,S} {11,S} +6 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {1,S} + +[CH2]CC +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u1 p0 c0 {1,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} + +[O]CO +multiplicity 2 +1 O u0 p2 c0 {3,S} {6,S} +2 O u1 p2 c0 {3,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} + +O=C=O +1 O u0 p2 c0 {3,D} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,D} {2,D} + +C#C[CH2] +multiplicity 2 +1 C u1 p0 c0 {2,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,T} +3 C u0 p0 c0 {2,T} {6,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} + +C +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} + +[CH]=C=C +multiplicity 2 +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 C u0 p0 c0 {1,D} {3,D} +3 C u1 p0 c0 {2,D} {6,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} + +[H][H] +1 H u0 p0 c0 {2,S} +2 H u0 p0 c0 {1,S} + +O +1 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +[O] +multiplicity 3 +1 O u2 p2 c0 + +[C]=O +multiplicity 3 +1 O u0 p2 c0 {2,D} +2 C u2 p0 c0 {1,D} + +[O][O] +multiplicity 3 +1 O u1 p2 c0 {2,S} +2 O u1 p2 c0 {1,S} + +CC(=O)O[O] +multiplicity 2 +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {5,D} +3 O u1 p2 c0 {1,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {2,D} {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} + +CC(=O)OO +1 O u0 p2 c0 {2,S} {5,S} +2 O u0 p2 c0 {1,S} {9,S} +3 O u0 p2 c0 {5,D} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {3,D} {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} + +CC(C)OO +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {13,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {2,S} + +CCC(C)OO +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {16,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {7,S} +4 C u0 p0 c0 {3,S} {6,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +6 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {2,S} + +CCCCOO +1 O u0 p2 c0 {2,S} {5,S} +2 O u0 p2 c0 {1,S} {16,S} +3 C u0 p0 c0 {4,S} {5,S} {9,S} {10,S} +4 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {3,S} {11,S} {12,S} +6 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {2,S} + +CCOO +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {10,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} + +CO[O] +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 O u1 p2 c0 {1,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} + +COO +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {7,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} + +[CH2] +multiplicity 3 +1 C u2 p0 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +OO +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +C1CO1 +1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +[CH]1CO1 +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u1 p0 c0 {1,S} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} + +CO +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 O u0 p2 c0 {1,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} + +[O]OC=O +multiplicity 2 +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,D} +3 O u1 p2 c0 {1,S} +4 C u0 p0 c0 {1,S} {2,D} {5,S} +5 H u0 p0 c0 {4,S} + +O=COO +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {6,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {3,D} {5,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {2,S} + +C=C(C)[C]=O +multiplicity 2 +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {4,D} {5,S} +4 C u0 p0 c0 {3,D} {9,S} {10,S} +5 C u1 p0 c0 {1,D} {3,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +C=C(C)C[O] +multiplicity 2 +1 O u1 p2 c0 {3,S} +2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {3,S} {5,D} +5 C u0 p0 c0 {4,D} {11,S} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} + +C=C(O)[CH]C +multiplicity 2 +1 O u0 p2 c0 {4,S} {12,S} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 C u1 p0 c0 {2,S} {4,S} {9,S} +4 C u0 p0 c0 {1,S} {3,S} {5,D} +5 C u0 p0 c0 {4,D} {10,S} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {1,S} + +CC(C)(C)OO +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {16,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {2,S} + +CCCOO +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {13,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {2,S} + +C=C=CC +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,D} {8,S} +3 C u0 p0 c0 {4,D} {9,S} {10,S} +4 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} + +[CH]=C=O +multiplicity 2 +1 O u0 p2 c0 {3,D} +2 C u1 p0 c0 {3,D} {4,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} + +CC +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +C=C[C]=O +multiplicity 2 +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {2,D} {6,S} {7,S} +4 C u1 p0 c0 {1,D} {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +C=C[O] +multiplicity 2 +1 O u1 p2 c0 {3,S} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,S} {2,D} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} + +CC(=O)CO[O] +multiplicity 2 +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {6,D} +3 O u1 p2 c0 {1,S} +4 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {6,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {2,D} {4,S} {5,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} + +CC(=O)COO +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {12,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {6,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {3,D} {4,S} {5,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {2,S} + +CC(C)(C)O +1 O u0 p2 c0 {2,S} {15,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {1,S} + +[CH2]C=CC +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,D} {8,S} +3 C u0 p0 c0 {2,D} {4,S} {9,S} +4 C u1 p0 c0 {3,S} {10,S} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +CC[C]=O +multiplicity 2 +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u1 p0 c0 {1,D} {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +CCCC +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} + +CCC +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} + +CC(C)(CO)OO +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {5,S} {16,S} +3 O u0 p2 c0 {1,S} {17,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +6 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +7 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} + +CC(C)(O)COO +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {4,S} {16,S} +3 O u0 p2 c0 {1,S} {17,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +6 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +7 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} + +CC(C)C(O)OO +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {5,S} {16,S} +3 O u0 p2 c0 {1,S} {17,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {2,S} {4,S} {9,S} +6 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +7 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} + +CC(C)C +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} + +CC(C)[C]=O +multiplicity 2 +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u1 p0 c0 {1,D} {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +CC(C)CO +1 O u0 p2 c0 {3,S} {15,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {1,S} + +CC(C)C[O] +multiplicity 2 +1 O u1 p2 c0 {5,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {1,S} {2,S} {13,S} {14,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +CC(C)COO +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {16,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {2,S} + +CC(CCO)OO +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {6,S} {16,S} +3 O u0 p2 c0 {1,S} {17,S} +4 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {6,S} {9,S} {10,S} +6 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +7 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} + +CC(CO)COO +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {6,S} {16,S} +3 O u0 p2 c0 {1,S} {17,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} +6 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} +7 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} + +CC(O)C(C)OO +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {5,S} {16,S} +3 O u0 p2 c0 {1,S} {17,S} +4 C u0 p0 c0 {1,S} {5,S} {7,S} {9,S} +5 C u0 p0 c0 {2,S} {4,S} {6,S} {8,S} +6 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +7 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} + +CC(O)CCOO +1 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {4,S} {16,S} +3 O u0 p2 c0 {1,S} {17,S} +4 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {6,S} {9,S} {10,S} +6 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +7 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} + +[CH2]C(O)=CC +multiplicity 2 +1 O u0 p2 c0 {3,S} {12,S} +2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {4,D} {5,S} +4 C u0 p0 c0 {2,S} {3,D} {9,S} +5 C u1 p0 c0 {3,S} {10,S} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {1,S} + +CC=C[C]=O +multiplicity 2 +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {4,D} {9,S} +4 C u0 p0 c0 {3,D} {5,S} {10,S} +5 C u1 p0 c0 {1,D} {4,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} + +[CH2]C=CC=O +multiplicity 2 +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,D} {4,S} {6,S} +3 C u0 p0 c0 {2,D} {5,S} {7,S} +4 C u1 p0 c0 {2,S} {8,S} {9,S} +5 C u0 p0 c0 {1,D} {3,S} {10,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} + +CCC(C)(O)OO +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,S} {16,S} +3 O u0 p2 c0 {1,S} {17,S} +4 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +5 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +7 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} + +CCC(C)O +1 O u0 p2 c0 {2,S} {15,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {1,S} + +CCC(CO)OO +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {6,S} {16,S} +3 O u0 p2 c0 {1,S} {17,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {8,S} +5 C u0 p0 c0 {4,S} {7,S} {9,S} {10,S} +6 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +7 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} + +CCC(O)COO +1 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {4,S} {16,S} +3 O u0 p2 c0 {1,S} {17,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {8,S} +5 C u0 p0 c0 {4,S} {7,S} {9,S} {10,S} +6 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} +7 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} + +CCCC(O)OO +1 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {6,S} {16,S} +3 O u0 p2 c0 {1,S} {17,S} +4 C u0 p0 c0 {5,S} {6,S} {10,S} {11,S} +5 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {1,S} {2,S} {4,S} {12,S} +7 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} + +CCC[C]=O +multiplicity 2 +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u1 p0 c0 {1,D} {3,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +CCCCO +1 O u0 p2 c0 {4,S} {15,S} +2 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +5 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {1,S} + +CCO +1 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} + +CC[O] +multiplicity 2 +1 O u1 p2 c0 {3,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +COC +1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +COCOO +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {3,S} {4,S} +3 O u0 p2 c0 {2,S} {11,S} +4 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +5 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {3,S} + +[O]C=O +multiplicity 2 +1 O u1 p2 c0 {3,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} + +O=CCCO +1 O u0 p2 c0 {4,S} {11,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {2,D} {3,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {1,S} + +O=[C]CCO +multiplicity 2 +1 O u0 p2 c0 {4,S} {10,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +5 C u1 p0 c0 {2,D} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {1,S} + +O=CCO +1 O u0 p2 c0 {3,S} {8,S} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {2,D} {3,S} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {1,S} + +O=[C]CO +multiplicity 2 +1 O u0 p2 c0 {3,S} {7,S} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u1 p0 c0 {2,D} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {1,S} + +[C]=C +multiplicity 3 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u2 p0 c0 {1,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +OCCCCOO +1 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {7,S} {16,S} +3 O u0 p2 c0 {1,S} {17,S} +4 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {4,S} {6,S} {10,S} {11,S} +6 C u0 p0 c0 {1,S} {5,S} {14,S} {15,S} +7 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} + +OCOO +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,S} {7,S} +3 O u0 p2 c0 {1,S} {8,S} +4 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} + diff --git a/input/kinetics/libraries/Chung_solvation_corrections/reactions.py b/input/kinetics/libraries/Chung_solvation_corrections/reactions.py new file mode 100644 index 0000000000..a5cfbd4eac --- /dev/null +++ b/input/kinetics/libraries/Chung_solvation_corrections/reactions.py @@ -0,0 +1,14231 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Chung_solvation_corrections" +shortDesc = "" +longDesc = """ + +""" +autoGenerated=False +entry( + index = 0, + label = "C=C=[C]C <=> [CH2]C=C=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.18225719551578953,B_g=0.23224359362632196,E_g=-0.05993383061324438,L_g=-0.04663637846886752,A_g=-0.01853139968080746,K_g=0.006853978916754342,S_h=0.20374277006659913,B_h=0.41532180052037515,E_h=-0.05137185481135232,L_h=-0.04131446542762296,A_h=-0.3006807563715825,K_h=0.09903449750304937,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.036000000000000004, MAE_g(kcal/mol): 0.027000000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.055, MAE_h(kcal/mol): 0.038)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.036000000000000004, MAE_g(kcal/mol): 0.027000000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.055, MAE_h(kcal/mol): 0.038)"""), +) + +entry( + index = 1, + label = "C=[C]C <=> [CH]=CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.0158484517839817,B_g=0.025488005019844755,E_g=-0.03718741716010137,L_g=0.02194006299234839,A_g=-0.07499059285390045,K_g=-0.1339128201617843,S_h=-0.05441399518616842,B_h=0.1373727966844667,E_h=0.008488671214547088,L_h=0.005270599830103071,A_h=0.004464249369308443,K_h=-0.10271438778776666,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.03, MAE_g(kcal/mol): 0.02, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.034, MAE_h(kcal/mol): 0.026000000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.03, MAE_g(kcal/mol): 0.02, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.034, MAE_h(kcal/mol): 0.026000000000000002)"""), +) + +entry( + index = 2, + label = "CC(=O)C(C)O[O] <=> [CH2]C(OO)C(C)=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.34153340289893214,B_g=-0.027745786310069714,E_g=0.30334171289220474,L_g=0.0010189337640950304,A_g=-0.07360513615308058,K_g=0.21242203320824316,S_h=-0.37186684114227914,B_h=-0.15127867690380678,E_h=0.20191748584170943,L_h=-0.008004860938070311,A_h=0.4886483792415448,K_h=0.19872873629220342,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.105, MAE_g(kcal/mol): 0.08, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.152, MAE_h(kcal/mol): 0.11)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.105, MAE_g(kcal/mol): 0.08, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.152, MAE_h(kcal/mol): 0.11)"""), +) + +entry( + index = 3, + label = "CC(C)(C)O[O] <=> [CH2]C(C)(C)OO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.41478667703275685,B_g=0.027034731812823544,E_g=0.010724461128568558,L_g=0.10030999732285178,A_g=-0.34450956914513775,K_g=-0.23700839180374478,S_h=-0.5361424213823485,B_h=0.17815213862447143,E_h=0.07208040073630528,L_h=0.11063861367975752,A_h=-0.26526731022522926,K_h=-0.3148651940228334,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.105, MAE_g(kcal/mol): 0.08, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.149, MAE_h(kcal/mol): 0.11599999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.105, MAE_g(kcal/mol): 0.08, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.149, MAE_h(kcal/mol): 0.11599999999999999)"""), +) + +entry( + index = 4, + label = "CC(C)(C=O)CO[O] <=> CC(C)([C]=O)COO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3722406945377385,B_g=-0.2605684861764169,E_g=-0.14155848862186426,L_g=0.1571063915977316,A_g=0.015569894352070826,K_g=-0.17797620761484348,S_h=-0.5124797005873933,B_h=-0.2102815392577701,E_h=-0.07646401505953425,L_h=0.19501219371381368,A_h=0.13241007612121247,K_h=-0.40619537939592676,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.073, MAE_g(kcal/mol): 0.061, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.107, MAE_h(kcal/mol): 0.086)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.073, MAE_g(kcal/mol): 0.061, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.107, MAE_h(kcal/mol): 0.086)"""), +) + +entry( + index = 5, + label = "CC(C)(C=O)O[O] <=> CC(C)([C]=O)OO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.8444761766727453,B_g=-0.43971023673004533,E_g=-0.37094320334173253,L_g=0.3106208584155598,A_g=0.21098526329628176,K_g=-1.036878727077078,S_h=-0.9481068718023241,B_h=-0.48361235409094566,E_h=-0.42646409779681,L_h=0.323346534778646,A_h=0.6689703336514272,K_h=-1.2615426263719305,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.139, MAE_g(kcal/mol): 0.114, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.163, MAE_h(kcal/mol): 0.127)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.139, MAE_g(kcal/mol): 0.114, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.163, MAE_h(kcal/mol): 0.127)"""), +) + +entry( + index = 6, + label = "CC(C)(C=O)O[O] <=> [CH2]C(C)(C=O)OO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.9367666521400579,B_g=-0.4182026708030323,E_g=-0.0978909459404679,L_g=0.2488910654123638,A_g=0.000659741286104696,K_g=-0.7614147487521641,S_h=-0.9716303138813239,B_h=-0.5988911481496395,E_h=-0.2080164275088106,L_h=0.24474935622737323,A_h=0.49877907321261916,K_h=-0.8840313320040891,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.159, MAE_g(kcal/mol): 0.121, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.209, MAE_h(kcal/mol): 0.165)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.159, MAE_g(kcal/mol): 0.121, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.209, MAE_h(kcal/mol): 0.165)"""), +) + +entry( + index = 7, + label = "CC(C)(CO)O[O] <=> CC(C)([CH]O)OO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.7427880531078083,B_g=1.9483186442894505,E_g=0.25290815679886797,L_g=-0.38738542228320855,A_g=0.35275633522144645,K_g=1.640190141843619,S_h=0.931114868455761,B_h=2.1795359736929427,E_h=0.1642755802400693,L_h=-0.3609224662516757,A_h=0.28308032495005603,K_h=1.9356369506787712,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.28600000000000003, MAE_g(kcal/mol): 0.245, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.474, MAE_h(kcal/mol): 0.37799999999999995)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.28600000000000003, MAE_g(kcal/mol): 0.245, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.474, MAE_h(kcal/mol): 0.37799999999999995)"""), +) + +entry( + index = 8, + label = "CC(C)(CO)O[O] <=> [CH2]C(C)(CO)OO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.12509427830418485,B_g=-0.868945247928495,E_g=0.44968699106769533,L_g=-0.05866566125217646,A_g=0.019777577665671887,K_g=-0.03003288943523266,S_h=0.45222332978983115,B_h=-1.3488923726521924,E_h=0.31243881218171504,L_h=-0.06368702548530665,A_h=0.3514075308142991,K_h=-0.16819737566302498,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.223, MAE_g(kcal/mol): 0.17300000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.342, MAE_h(kcal/mol): 0.281)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.223, MAE_g(kcal/mol): 0.17300000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.342, MAE_h(kcal/mol): 0.281)"""), +) + +entry( + index = 9, + label = "CC(C)(COO)O[O] <=> [CH2]C(C)(COO)OO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.2632001208621012,B_g=2.467637662876129,E_g=-0.6657522622669833,L_g=-0.13989447448913353,A_g=-4.792969130339475,K_g=1.9121135085997714,S_h=-0.3198865582559636,B_h=2.874030964657887,E_h=-0.43924108737103756,L_h=-0.16374045675245102,A_h=-4.647811386478972,K_h=1.9237469466114174,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 1.761, MAE_g(kcal/mol): 1.3880000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.726, MAE_h(kcal/mol): 1.385)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 1.761, MAE_g(kcal/mol): 1.3880000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.726, MAE_h(kcal/mol): 1.385)"""), +) + +entry( + index = 10, + label = "CC(C)(CO[O])OO <=> [CH2]C(C)(COO)OO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.07532779395568728,B_g=3.0308368074475047,E_g=-0.2026945144675661,L_g=-0.24988800780025536,A_g=-0.09602167896317125,K_g=1.2546300037853004,S_h=-0.2955274438812313,B_h=5.617792347145035,E_h=-0.11597518763847105,L_h=-0.38130114153357636,A_h=-0.8727497560116988,K_h=2.1664144525581936,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.342, MAE_g(kcal/mol): 0.265, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7759999999999999, MAE_h(kcal/mol): 0.609)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.342, MAE_g(kcal/mol): 0.265, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7759999999999999, MAE_h(kcal/mol): 0.609)"""), +) + +entry( + index = 11, + label = "CC(C)(O)CO[O] <=> [CH2]C(C)(O)COO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.2899636257017484,B_g=2.4156940322834854,E_g=-0.056737750605003856,L_g=-0.26141881938961853,A_g=-0.615208749292629,K_g=1.036387586341867,S_h=-0.04294915772541571,B_h=4.855204724995351,E_h=0.15840388279373752,L_h=-0.4268232902748003,A_h=-1.989010020724641,K_h=1.7302521578556447,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.287, MAE_g(kcal/mol): 0.21899999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6859999999999999, MAE_h(kcal/mol): 0.53)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.287, MAE_g(kcal/mol): 0.21899999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6859999999999999, MAE_h(kcal/mol): 0.53)"""), +) + +entry( + index = 12, + label = "CC(C)C(O)O[O] <=> C[C](C)C(O)OO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.2464866749474489,B_g=1.96295757038224,E_g=0.3166025127429091,L_g=-0.34249369299315113,A_g=0.4845653137264302,K_g=1.3516632860538322,S_h=-0.22343238222745707,B_h=2.855030415618072,E_h=0.211652335041121,L_h=-0.32841921222291764,A_h=0.30784261455518563,K_h=2.054045850617095,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.28800000000000003, MAE_g(kcal/mol): 0.243, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.684, MAE_h(kcal/mol): 0.56)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.28800000000000003, MAE_g(kcal/mol): 0.243, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.684, MAE_h(kcal/mol): 0.56)"""), +) + +entry( + index = 13, + label = "CC(C)C(O)O[O] <=> [CH2]C(C)C(O)OO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.06082814657885297,B_g=1.8026990815286748,E_g=0.14643324368030453,L_g=-0.2065723271381148,A_g=0.39920212176321707,K_g=1.170813538615066,S_h=-0.6100774281784814,B_h=2.750131551127425,E_h=-0.005827714693924815,L_h=-0.12267522692180097,A_h=0.2090133698967022,K_h=1.4534100532886451,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.233, MAE_g(kcal/mol): 0.198, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.605, MAE_h(kcal/mol): 0.493)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.233, MAE_g(kcal/mol): 0.198, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.605, MAE_h(kcal/mol): 0.493)"""), +) + +entry( + index = 14, + label = "CC(C)CO[O] <=> C[C](C)COO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.44737056610759435,B_g=-0.049766484348497564,E_g=0.20257722712781415,L_g=-0.15925421600693912,A_g=0.31411015677318027,K_g=0.4712825224995223,S_h=0.5722009478973373,B_h=-0.2697462205120067,E_h=0.18734453387753014,L_h=-0.17521995513067276,A_h=0.2626136841633415,K_h=0.6008263892555467,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.121, MAE_g(kcal/mol): 0.096, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.19399999999999998, MAE_h(kcal/mol): 0.157)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.121, MAE_g(kcal/mol): 0.096, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.19399999999999998, MAE_h(kcal/mol): 0.157)"""), +) + +entry( + index = 15, + label = "CC(C)CO[O] <=> [CH2]C(C)COO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.2515300305567826,B_g=-0.022218620424259265,E_g=0.08438824095152511,L_g=-0.08235037342333507,A_g=0.21624120220891588,K_g=0.5248681758486927,S_h=0.33003924360324144,B_h=-0.16222305179441024,E_h=0.03348553549918057,L_h=-0.060754841991508,A_h=0.10992755918251133,K_h=0.3665742499359726,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.081, MAE_g(kcal/mol): 0.055999999999999994, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.098, MAE_h(kcal/mol): 0.08)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.081, MAE_g(kcal/mol): 0.055999999999999994, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.098, MAE_h(kcal/mol): 0.08)"""), +) + +entry( + index = 16, + label = "CC(C)O[O] <=> C[C](C)OO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.5347862865164665,B_g=0.08700521471974042,E_g=0.12193485058961682,L_g=-0.16961948465751736,A_g=0.1448058818412463,K_g=0.36141360698688696,S_h=0.6358953038413785,B_h=0.011758055810132584,E_h=0.13836973907235822,L_h=-0.16855656814101533,A_h=-0.16267754023594902,K_h=0.5529584937192837,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.107, MAE_g(kcal/mol): 0.08, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.121, MAE_h(kcal/mol): 0.10099999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.107, MAE_g(kcal/mol): 0.08, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.121, MAE_h(kcal/mol): 0.10099999999999999)"""), +) + +entry( + index = 17, + label = "CC(C)O[O] <=> [CH2]C(C)OO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5561838955624622,B_g=0.013898549760605597,E_g=-0.03870482211814216,L_g=0.15511250682194852,A_g=-0.34493473575173855,K_g=-0.3573378719305068,S_h=-0.7176885624008917,B_h=0.2165857337694372,E_h=0.001634692297792747,L_h=0.18557056286378198,A_h=-0.19370004160033877,K_h=-0.4952531225613263,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.133, MAE_g(kcal/mol): 0.10300000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.2, MAE_h(kcal/mol): 0.154)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.133, MAE_g(kcal/mol): 0.10300000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.2, MAE_h(kcal/mol): 0.154)"""), +) + +entry( + index = 18, + label = "CC(CCO)O[O] <=> CC(C[CH]O)OO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=1.0334260810131304,B_g=2.107316294240682,E_g=-0.14578816331166883,L_g=-0.34935500236864003,A_g=-1.0572060891478374,K_g=1.130737920713573,S_h=0.8804467376829203,B_h=4.783204959305126,E_h=0.3022421440820302,L_h=-0.6165942059934488,A_h=-2.9507955285255356,K_h=2.0970389910949176,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.307, MAE_g(kcal/mol): 0.228, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.758, MAE_h(kcal/mol): 0.551)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.307, MAE_g(kcal/mol): 0.228, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.758, MAE_h(kcal/mol): 0.551)"""), +) + +entry( + index = 19, + label = "CC(CCO)O[O] <=> CC([CH]CO)OO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.25386844689308696,B_g=1.264929298307268,E_g=2.349749225507954,L_g=-0.49528244439626423,A_g=-2.3108684723801844,K_g=0.7818300763277373,S_h=-0.2389949461207934,B_h=2.692638763272768,E_h=2.6121723177441987,L_h=-0.6886013021424092,A_h=-3.022311483939285,K_h=1.290256033234954,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.991, MAE_g(kcal/mol): 0.578, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.0170000000000001, MAE_h(kcal/mol): 0.647)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.991, MAE_g(kcal/mol): 0.578, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.0170000000000001, MAE_h(kcal/mol): 0.647)"""), +) + +entry( + index = 20, + label = "CC(CO)CO[O] <=> CC([CH]O)COO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.4565629613606531,B_g=3.586177700255499,E_g=0.03942320707412283,L_g=-0.41776284327896246,A_g=-0.6093003995526247,K_g=1.9130151550241146,S_h=0.060051117952996336,B_h=6.351285378577501,E_h=0.264717525820142,L_h=-0.5921984393250441,A_h=-2.044736168024284,K_h=2.911181729524316,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.39299999999999996, MAE_g(kcal/mol): 0.318, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.871, MAE_h(kcal/mol): 0.698)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.39299999999999996, MAE_g(kcal/mol): 0.318, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.871, MAE_h(kcal/mol): 0.698)"""), +) + +entry( + index = 21, + label = "CC(CO)CO[O] <=> C[C](CO)COO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.9808227091343826,B_g=1.2388035433775224,E_g=-0.044906390207526306,L_g=-0.3184351274265333,A_g=-0.2020201122639924,K_g=0.7115383075226491,S_h=1.0933452507089059,B_h=3.060913679635144,E_h=0.1900787949854974,L_h=-0.5664831900844299,A_h=-1.5053390229638195,K_h=1.6705895542155769,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.191, MAE_g(kcal/mol): 0.155, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.44299999999999995, MAE_h(kcal/mol): 0.305)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.191, MAE_g(kcal/mol): 0.155, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.44299999999999995, MAE_h(kcal/mol): 0.305)"""), +) + +entry( + index = 22, + label = "CC(CO)CO[O] <=> [CH2]C(CO)COO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.09045053032495383,B_g=2.5869408787800614,E_g=-0.014081811228968009,L_g=-0.23669318207816145,A_g=-0.39453261954934277,K_g=1.1316249062204469,S_h=-0.48032097811915664,B_h=5.130456120016964,E_h=0.1939932599497186,L_h=-0.3565461823871812,A_h=-1.5162174237258121,K_h=1.8721844998729684,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.268, MAE_g(kcal/mol): 0.214, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.687, MAE_h(kcal/mol): 0.5329999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.268, MAE_g(kcal/mol): 0.214, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.687, MAE_h(kcal/mol): 0.5329999999999999)"""), +) + +entry( + index = 23, + label = "CC(CO[O])COO <=> C[C](COO)COO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.32234226193202,B_g=0.1768253255935275,E_g=0.08800215710763196,L_g=-0.09864598319012104,A_g=-0.0028515484477191857,K_g=0.20210074731007188,S_h=0.3318571973693966,B_h=0.2127519038512955,E_h=0.16100619564448382,L_h=-0.09209988354021556,A_h=-0.18282164083834576,K_h=0.24835594192474555,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.064, MAE_g(kcal/mol): 0.051, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.091, MAE_h(kcal/mol): 0.068)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.064, MAE_g(kcal/mol): 0.051, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.091, MAE_h(kcal/mol): 0.068)"""), +) + +entry( + index = 24, + label = "CC(CO[O])COO <=> [CH2]C(COO)COO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.15223896699802586,B_g=3.2346455516427137,E_g=-0.1818320289091887,L_g=-0.21877754093105167,A_g=-0.30485911785024555,K_g=0.8304969918660603,S_h=-0.636965550816615,B_h=5.871814733671547,E_h=-0.08196185911040672,L_h=-0.33119745608329193,A_h=-1.0150852732594198,K_h=1.5318093094540866,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.37, MAE_g(kcal/mol): 0.29, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.826, MAE_h(kcal/mol): 0.645)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.37, MAE_g(kcal/mol): 0.29, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.826, MAE_h(kcal/mol): 0.645)"""), +) + +entry( + index = 25, + label = "CC(CO[O])OO <=> [CH2]C(COO)OO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.10333014632146438,B_g=2.9301676176466622,E_g=-0.27098506803813666,L_g=-0.1928936911395441,A_g=-0.2758744840140459,K_g=0.8381133384912023,S_h=-0.5021730756066911,B_h=5.515891640276797,E_h=-0.1595107820626465,L_h=-0.3166318345778471,A_h=-1.0221811573144124,K_h=1.514384809042188,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.37, MAE_g(kcal/mol): 0.278, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.815, MAE_h(kcal/mol): 0.634)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.37, MAE_g(kcal/mol): 0.278, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.815, MAE_h(kcal/mol): 0.634)"""), +) + +entry( + index = 26, + label = "CC(O)C(C)O[O] <=> C[C](O)C(C)OO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.7387196485101625,B_g=3.485831050638975,E_g=-0.07025511651141562,L_g=-0.4411836589356792,A_g=-0.596787306492839,K_g=1.4635773995533923,S_h=0.4354145879116304,B_h=6.332981223117463,E_h=0.19712336582934864,L_h=-0.6508127873660792,A_h=-2.1172857181195974,K_h=2.621819201438796,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.406, MAE_g(kcal/mol): 0.326, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.887, MAE_h(kcal/mol): 0.703)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.406, MAE_g(kcal/mol): 0.326, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.887, MAE_h(kcal/mol): 0.703)"""), +) + +entry( + index = 27, + label = "CC(O)C(C)O[O] <=> [CH2]C(O)C(C)OO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.44910788482767006,B_g=2.4736779608733537,E_g=-0.17810082541332992,L_g=-0.2710290507905436,A_g=-0.6510840143392554,K_g=1.1409712411069302,S_h=0.1824624483603554,B_h=4.99218900736689,E_h=0.05789596308505432,L_h=-0.4648903624830412,A_h=-2.1884864638077635,K_h=1.9988914790987424,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.287, MAE_g(kcal/mol): 0.215, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.677, MAE_h(kcal/mol): 0.524)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.287, MAE_g(kcal/mol): 0.215, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.677, MAE_h(kcal/mol): 0.524)"""), +) + +entry( + index = 28, + label = "CC(O)C(C)O[O] <=> [CH2]C(OO)C(C)O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.7293659831649449,B_g=1.1736650870627852,E_g=-0.20133837960168424,L_g=-0.22610799966554831,A_g=-0.3674465745253777,K_g=0.23016907380445942,S_h=0.7927231380071992,B_h=3.1764710311257485,E_h=0.07213904440618125,L_h=-0.49567828916792706,A_h=-1.3258674017671384,K_h=1.0910361562075392,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.22399999999999998, MAE_g(kcal/mol): 0.171, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.556, MAE_h(kcal/mol): 0.39799999999999996)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.22399999999999998, MAE_g(kcal/mol): 0.171, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.556, MAE_h(kcal/mol): 0.39799999999999996)"""), +) + +entry( + index = 29, + label = "CC(O)CCO[O] <=> CC(O)[CH]COO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.20294375006453896,B_g=0.10589580687853818,E_g=-0.05308718215522454,L_g=0.06834919724044651,A_g=-0.03238596668900608,K_g=-0.054216072800337016,S_h=-0.38663771549228976,B_h=0.2962824811308845,E_h=0.020891807393315375,L_h=0.10072783347071809,A_h=-0.13463120511776494,K_h=-0.056855037944755805,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.051, MAE_g(kcal/mol): 0.04, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.127, MAE_h(kcal/mol): 0.09300000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.051, MAE_g(kcal/mol): 0.04, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.127, MAE_h(kcal/mol): 0.09300000000000001)"""), +) + +entry( + index = 30, + label = "CC(O)CCO[O] <=> C[C](O)CCOO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.5753163928594984,B_g=0.9308436414825846,E_g=-0.0,L_g=-0.1827776580859388,A_g=-0.10022203181803782,K_g=0.9445589297748278,S_h=0.5951306228188428,B_h=1.4308175794689266,E_h=0.0778934545127611,L_h=-0.18493281295388078,A_h=-0.9586334105450612,K_h=1.097010480076154,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.12300000000000001, MAE_g(kcal/mol): 0.106, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.28, MAE_h(kcal/mol): 0.225)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.12300000000000001, MAE_g(kcal/mol): 0.106, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.28, MAE_h(kcal/mol): 0.225)"""), +) + +entry( + index = 31, + label = "CC(O)CCO[O] <=> [CH2]C(O)CCOO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.003716542578389787,B_g=-2.0218284844789824,E_g=-0.02968102741597682,L_g=0.19106840691465446,A_g=0.5886065145451408,K_g=-0.37041541031284886,S_h=0.3535700161409756,B_h=-4.171316907819223,E_h=-0.1722657802606706,L_h=0.4063346581118823,A_h=1.0080553633330374,K_h=-1.4042006838039693,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.276, MAE_g(kcal/mol): 0.20600000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.5720000000000001, MAE_h(kcal/mol): 0.441)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.276, MAE_g(kcal/mol): 0.20600000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.5720000000000001, MAE_h(kcal/mol): 0.441)"""), +) + +entry( + index = 32, + label = "CCC(C)(O)O[O] <=> C[CH]C(C)(O)OO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.5818258402157314,B_g=0.23449404445781244,E_g=0.2822299917368544,L_g=-0.1989999632653798,A_g=-0.5176916567476204,K_g=0.9924708080634977,S_h=0.8282392105758354,B_h=-0.0014587612881648278,E_h=0.40687711205823507,L_h=-0.21212148440012873,A_h=-0.4975915388976307,K_h=1.0371939368026617,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.094, MAE_g(kcal/mol): 0.08, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.184, MAE_h(kcal/mol): 0.154)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.094, MAE_g(kcal/mol): 0.08, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.184, MAE_h(kcal/mol): 0.154)"""), +) + +entry( + index = 33, + label = "CCC(C)(O)O[O] <=> [CH2]C(O)(CC)OO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.11390066781660851,B_g=2.3572189629584064,E_g=0.11541074231591482,L_g=-0.26059047755262044,A_g=-0.6919219999491362,K_g=1.466502252588456,S_h=-0.11879008379251776,B_h=3.2559991779363027,E_h=0.08159533617368189,L_h=-0.2163218372549953,A_h=-0.9883510902547105,K_h=1.7841383600129295,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.29, MAE_g(kcal/mol): 0.22699999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.5539999999999999, MAE_h(kcal/mol): 0.46)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.29, MAE_g(kcal/mol): 0.22699999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.5539999999999999, MAE_h(kcal/mol): 0.46)"""), +) + +entry( + index = 34, + label = "CCC(C)(O)O[O] <=> [CH2]CC(C)(O)OO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.2936508464452002,B_g=0.9688667309384186,E_g=0.12728608546579936,L_g=-0.20830231539945598,A_g=0.583739089945435,K_g=1.0634223181546905,S_h=0.252761547624178,B_h=1.1586889598682086,E_h=-0.06436875814761484,L_h=-0.15629271067820247,A_h=0.4685262700153516,K_h=1.2132715556052702,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.182, MAE_g(kcal/mol): 0.138, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.387, MAE_h(kcal/mol): 0.32)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.182, MAE_g(kcal/mol): 0.138, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.387, MAE_h(kcal/mol): 0.32)"""), +) + +entry( + index = 35, + label = "CCC(C)O[O] <=> C[CH]C(C)OO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5289732327400108,B_g=0.04067671551772176,E_g=-0.030531360629178432,L_g=0.13403010750153624,A_g=-0.38244469309615775,K_g=-0.4766557487519083,S_h=-0.6691242732848516,B_h=0.22555088480172658,E_h=0.0071618581836032005,L_h=0.1340667597952087,A_h=-0.2196352046029878,K_h=-0.631357749884725,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.129, MAE_g(kcal/mol): 0.1, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.168, MAE_h(kcal/mol): 0.139)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.129, MAE_g(kcal/mol): 0.1, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.168, MAE_h(kcal/mol): 0.139)"""), +) + +entry( + index = 36, + label = "CCC(C)O[O] <=> [CH2]C(CC)OO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5200300730839249,B_g=0.05456793481959285,E_g=-0.05882693134433539,L_g=0.14679976661702934,A_g=-0.3369152138961993,K_g=-0.4075295228856052,S_h=-0.6806257630392768,B_h=0.27769243778020103,E_h=-0.006223559465587633,L_h=0.16783085272630016,A_h=-0.21640980275980926,K_h=-0.5533909907846191,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.129, MAE_g(kcal/mol): 0.10300000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.19, MAE_h(kcal/mol): 0.153)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.129, MAE_g(kcal/mol): 0.10300000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.19, MAE_h(kcal/mol): 0.153)"""), +) + +entry( + index = 37, + label = "CCC(C)O[O] <=> [CH2]CC(C)OO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.33973744050898047,B_g=0.02811230924679455,E_g=0.07372242349283253,L_g=-0.10874002486752289,A_g=0.27701070511789283,K_g=0.5506860515115898,S_h=0.44353673618945266,B_h=-0.13450658731927853,E_h=0.02331085877569926,L_h=-0.08543649655055813,A_h=0.1499811857078009,K_h=0.41653865667030154,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.102, MAE_g(kcal/mol): 0.07200000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.126, MAE_h(kcal/mol): 0.10300000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.102, MAE_g(kcal/mol): 0.07200000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.126, MAE_h(kcal/mol): 0.10300000000000001)"""), +) + +entry( + index = 38, + label = "CCC(C)[O] <=> [CH2]CC(C)O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.009734849199411515,B_g=0.007557702955266017,E_g=0.08893312536691303,L_g=-0.02663155658242623,A_g=0.4791920874740441,K_g=0.3012378712354042,S_h=-0.021661505560437517,B_h=-0.049773814807232065,E_h=0.07697714717094903,L_h=0.0071618581836032005,A_h=0.9089548917013777,K_h=0.2715201915257549,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.054000000000000006, MAE_g(kcal/mol): 0.042, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.099, MAE_h(kcal/mol): 0.071)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.054000000000000006, MAE_g(kcal/mol): 0.042, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.099, MAE_h(kcal/mol): 0.071)"""), +) + +entry( + index = 39, + label = "CCC(CO)O[O] <=> CCC([CH]O)OO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.43833211048796006,B_g=4.890412918297139,E_g=0.06079149428518048,L_g=-0.5226177250172022,A_g=-0.7654465010561373,K_g=2.14979630260709,S_h=-0.035867934587891975,B_h=7.924262544284521,E_h=0.315759509988442,L_h=-0.6888285463631786,A_h=-1.8825644294410155,K_h=3.3172964738741633,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.575, MAE_g(kcal/mol): 0.46399999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.121, MAE_h(kcal/mol): 0.9009999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.575, MAE_g(kcal/mol): 0.46399999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.121, MAE_h(kcal/mol): 0.9009999999999999)"""), +) + +entry( + index = 40, + label = "CCC(CO)O[O] <=> C[CH]C(CO)OO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.19937381666083911,B_g=0.35110698200618473,E_g=0.14860305946571553,L_g=-0.013150842969686941,A_g=-0.407822741234985,K_g=-0.13548153833096657,S_h=-0.16357185620155762,B_h=0.9360555976428117,E_h=0.23082881509056413,L_h=-0.08388243929884484,A_h=-0.43901384315026815,K_h=0.04412936158166966,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.154, MAE_g(kcal/mol): 0.11900000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.293, MAE_h(kcal/mol): 0.23199999999999998)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.154, MAE_g(kcal/mol): 0.11900000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.293, MAE_h(kcal/mol): 0.23199999999999998)"""), +) + +entry( + index = 41, + label = "CCC(CO)O[O] <=> [CH2]CC(CO)OO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.6163742922314139,B_g=1.2316416851939191,E_g=-0.12700019757515396,L_g=-0.2278966315967655,A_g=-0.06455201961597726,K_g=0.7214637486491575,S_h=0.5628472825521196,B_h=3.0656564864363633,E_h=0.02825158796274998,L_h=-0.39983987167311824,A_h=-1.0280675156782133,K_h=1.309520478789211,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.185, MAE_g(kcal/mol): 0.149, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.44299999999999995, MAE_h(kcal/mol): 0.305)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.185, MAE_g(kcal/mol): 0.149, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.44299999999999995, MAE_h(kcal/mol): 0.305)"""), +) + +entry( + index = 42, + label = "CCC(O)CO[O] <=> CC[C](O)COO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.9332920146999065,B_g=1.939639381147806,E_g=-0.11717738287092849,L_g=-0.35714728000340995,A_g=-0.32838255992924514,K_g=0.9530256096131713,S_h=0.8108880147512818,B_h=4.42104364552732,E_h=0.16021450610115817,L_h=-0.6119760169907159,A_h=-1.5099572119665525,K_h=1.9687852850761645,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.273, MAE_g(kcal/mol): 0.207, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6579999999999999, MAE_h(kcal/mol): 0.467)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.273, MAE_g(kcal/mol): 0.207, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6579999999999999, MAE_h(kcal/mol): 0.467)"""), +) + +entry( + index = 43, + label = "CCC(O)CO[O] <=> C[CH]C(O)COO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.4001330900224981,B_g=2.8316609131724966,E_g=-0.004200352854866565,L_g=-0.3549334814655919,A_g=-0.3338364212277107,K_g=1.528334672013935,S_h=0.09775166722451245,B_h=5.207074074709923,E_h=0.15599949232882263,L_h=-0.5313409709112531,A_h=-1.3904487432180537,K_h=2.3787411898028883,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.316, MAE_g(kcal/mol): 0.244, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.698, MAE_h(kcal/mol): 0.539)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.316, MAE_g(kcal/mol): 0.244, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.698, MAE_h(kcal/mol): 0.539)"""), +) + +entry( + index = 44, + label = "CCC(O)CO[O] <=> [CH2]CC(O)COO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.3793292481339967,B_g=-0.08050309782224191,E_g=-0.011648098929115133,L_g=-0.10677546192667779,A_g=0.41996198089931147,K_g=0.5094228992951083,S_h=0.5623781331931118,B_h=-0.2188068627659897,E_h=-0.05274998105343769,L_h=-0.10067652025957662,A_h=0.3062299136335964,K_h=0.3797250929056596,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.147, MAE_g(kcal/mol): 0.10099999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.13, MAE_h(kcal/mol): 0.102)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.147, MAE_g(kcal/mol): 0.10099999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.13, MAE_h(kcal/mol): 0.102)"""), +) + +entry( + index = 45, + label = "CCCC(O)O[O] <=> CC[CH]C(O)OO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.08842732371423276,B_g=2.1364768590865095,E_g=0.23166448738629677,L_g=-0.24785747073079978,A_g=-0.7968501862747208,K_g=1.3853100916451715,S_h=-0.11822563846996152,B_h=2.850822732304471,E_h=0.3036056094066466,L_h=-0.20822901081211104,A_h=-0.9715936615876514,K_h=1.537776302863967,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.272, MAE_g(kcal/mol): 0.21, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.48700000000000004, MAE_h(kcal/mol): 0.40299999999999997)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.272, MAE_g(kcal/mol): 0.21, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.48700000000000004, MAE_h(kcal/mol): 0.40299999999999997)"""), +) + +entry( + index = 46, + label = "CCCC(O)O[O] <=> C[CH]CC(O)OO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.264834813159894,B_g=0.8237089870779164,E_g=0.2445367729240728,L_g=-0.20897671760302972,A_g=0.7238241563616655,K_g=1.0517302364731682,S_h=0.1555889866396908,B_h=0.8434572429086503,E_h=0.138882871183773,L_h=-0.13500505851322428,A_h=0.847276411909323,K_h=1.0882212600534926,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.201, MAE_g(kcal/mol): 0.162, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.39899999999999997, MAE_h(kcal/mol): 0.336)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.201, MAE_g(kcal/mol): 0.162, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.39899999999999997, MAE_h(kcal/mol): 0.336)"""), +) + +entry( + index = 47, + label = "CCCC(O)O[O] <=> [CH2]CCC(O)OO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.27959835705117014,B_g=-1.4795651300533292,E_g=0.32099345752487257,L_g=0.00037385339545932767,A_g=0.7877970697376174,K_g=0.40268408966210295,S_h=0.5938551229990403,B_h=-3.499099180948414,E_h=0.2111758552233787,L_h=0.2185356357928133,A_h=1.2685945276745165,K_h=-0.48493916712188956,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.301, MAE_g(kcal/mol): 0.231, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.5770000000000001, MAE_h(kcal/mol): 0.44299999999999995)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.301, MAE_g(kcal/mol): 0.231, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.5770000000000001, MAE_h(kcal/mol): 0.44299999999999995)"""), +) + +entry( + index = 48, + label = "CCCCO[O] <=> CC[CH]COO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6065514775271885,B_g=-0.05841642565520358,E_g=-0.050345590588522796,L_g=0.16669463162245318,A_g=-0.3223569228494889,K_g=-0.4911773875049462,S_h=-0.757382996448191,B_h=0.11632704965772689,E_h=-0.0318948259537948,L_h=0.17634151531705075,A_h=-0.10292697109106706,K_h=-0.6859476760805214,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.14, MAE_g(kcal/mol): 0.109, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.184, MAE_h(kcal/mol): 0.154)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.14, MAE_g(kcal/mol): 0.109, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.184, MAE_h(kcal/mol): 0.154)"""), +) + +entry( + index = 49, + label = "CCCCO[O] <=> C[CH]CCOO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.46884881019966945,B_g=-0.08352324682085452,E_g=0.15409357305785348,L_g=-0.16047107215686554,A_g=0.4585421852189672,K_g=0.7224533605783147,S_h=0.6114628848793012,B_h=-0.3706206631574147,E_h=0.06517510860840947,L_h=-0.13614861007580575,A_h=0.37341356793525793,K_h=0.590175232714323,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.149, MAE_g(kcal/mol): 0.107, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.20800000000000002, MAE_h(kcal/mol): 0.16399999999999998)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.149, MAE_g(kcal/mol): 0.107, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.20800000000000002, MAE_h(kcal/mol): 0.16399999999999998)"""), +) + +entry( + index = 50, + label = "CCCCO[O] <=> [CH2]CCCOO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.2948677025951266,B_g=-0.1512640159863378,E_g=0.0778934545127611,L_g=-0.08624284701135276,A_g=0.3497068643878959,K_g=0.6037659032080798,S_h=0.3815503771305492,B_h=-0.38525225879146996,E_h=0.02414653107143187,L_h=-0.04429796213256309,A_h=0.2087641342997293,K_h=0.32182912982060524,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.113, MAE_g(kcal/mol): 0.073, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.12300000000000001, MAE_h(kcal/mol): 0.095)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.113, MAE_g(kcal/mol): 0.073, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.12300000000000001, MAE_h(kcal/mol): 0.095)"""), +) + +entry( + index = 51, + label = "CCCC[O] <=> C[CH]CCO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.04470113736296039,B_g=-0.07650799781194124,E_g=0.16063967270775897,L_g=-0.02336950244557523,A_g=0.4927607665915975,K_g=0.27703269649409634,S_h=-0.14438071523464546,B_h=-0.1328499036452823,E_h=0.18941172324065822,L_h=0.002558330098339321,A_h=0.9423964444481513,K_h=0.2292161141689749,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.062, MAE_g(kcal/mol): 0.051, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.113, MAE_h(kcal/mol): 0.09)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.062, MAE_g(kcal/mol): 0.051, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.113, MAE_h(kcal/mol): 0.09)"""), +) + +entry( + index = 52, + label = "CCCC[O] <=> [CH2]CCCO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.049810467100904546,B_g=-0.09109561069358953,E_g=0.11509553259033145,L_g=-0.008642610847971518,A_g=0.39573481478180017,K_g=0.3519133324669793,S_h=-0.15302332608261698,B_h=-0.1136954149720426,E_h=0.16875449052684674,L_h=0.033522187792853056,A_h=0.6469056528605924,K_h=0.1333850271329005,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.04, MAE_g(kcal/mol): 0.032, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.094, MAE_h(kcal/mol): 0.069)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.04, MAE_g(kcal/mol): 0.032, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.094, MAE_h(kcal/mol): 0.069)"""), +) + +entry( + index = 53, + label = "CCCO[O] <=> C[CH]COO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6198122773778928,B_g=-0.05392285445095715,E_g=-0.04445190176598752,L_g=0.1677428872214862,A_g=-0.33421027462317,K_g=-0.46442854358276797,S_h=-0.7644422282095111,B_h=0.11300635185099991,E_h=-0.02996691530662219,L_h=0.1727275991609439,A_h=-0.11845288269073093,K_h=-0.6292539082279246,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.142, MAE_g(kcal/mol): 0.11, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.18100000000000002, MAE_h(kcal/mol): 0.152)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.142, MAE_g(kcal/mol): 0.11, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.18100000000000002, MAE_h(kcal/mol): 0.152)"""), +) + +entry( + index = 54, + label = "CCCO[O] <=> [CH2]CCOO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.3435272876747152,B_g=-0.0221379853781798,E_g=0.10077181622312507,L_g=-0.10739122046037551,A_g=0.286342379086907,K_g=0.6934833876595838,S_h=0.42465347448938934,B_h=-0.17398843806327732,E_h=0.06240419520676974,L_h=-0.0642368098903939,A_h=0.13471184016384444,K_h=0.5418088659841144,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.10300000000000001, MAE_g(kcal/mol): 0.07200000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.115, MAE_h(kcal/mol): 0.096)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.10300000000000001, MAE_g(kcal/mol): 0.07200000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.115, MAE_h(kcal/mol): 0.096)"""), +) + +entry( + index = 55, + label = "COCO[O] <=> [CH2]OCOO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.3024767187615341,B_g=0.06861309375488839,E_g=0.09410842923346763,L_g=-0.08844931509043623,A_g=0.14026099742585837,K_g=0.5691368161463177,S_h=0.31002709125806566,B_h=0.10102105182009793,E_h=0.11546938598579079,L_h=-0.061253313185453774,A_h=-0.017028655640235653,K_h=0.42022587741375333,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.065, MAE_g(kcal/mol): 0.049, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.077, MAE_h(kcal/mol): 0.061)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.065, MAE_g(kcal/mol): 0.049, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.077, MAE_h(kcal/mol): 0.061)"""), +) + +entry( + index = 56, + label = "CO[C]=O <=> [CH2]OC=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.16078628188244892,B_g=0.03152097255833547,E_g=0.10956836670452101,L_g=-0.05679639427487982,A_g=0.03391803256451587,K_g=0.2178978858829121,S_h=0.16780153089136218,B_h=0.006685378365860919,E_h=0.13581140897401894,L_h=-0.03918130193588444,A_h=-0.037671227436578136,K_h=0.3068530026260286,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.04, MAE_g(kcal/mol): 0.032, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.053, MAE_h(kcal/mol): 0.040999999999999995)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.04, MAE_g(kcal/mol): 0.032, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.053, MAE_h(kcal/mol): 0.040999999999999995)"""), +) + +entry( + index = 57, + label = "C[CH]O <=> [CH2]CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.8917576355102486,B_g=0.4964040045826423,E_g=0.09748777071007057,L_g=-0.2443315200795069,A_g=-0.4714584535091503,K_g=0.18164876744082628,S_h=0.966689584694273,B_h=0.835686956650084,E_h=0.4945054157704076,L_h=-0.3535333638473031,A_h=-0.9902790009018833,K_h=0.4397615499411869,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.192, MAE_g(kcal/mol): 0.161, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.35600000000000004, MAE_h(kcal/mol): 0.305)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.192, MAE_g(kcal/mol): 0.161, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.35600000000000004, MAE_h(kcal/mol): 0.305)"""), +) + +entry( + index = 58, + label = "[CH2]C(C)C <=> C[C](C)C", + degeneracy = 1.0, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.11582124800504663,B_g=0.04318373240491961,E_g=-0.01707996885137713,L_g=-0.03273782870826192,A_g=0.023838651804583014,K_g=0.02133896537611967,S_h=0.16280948849316998,B_h=0.014353038202144387,E_h=-0.0038191690006727404,L_h=-0.04699557094685784,A_h=-0.0687890247645163,K_h=0.08899176903678899,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.03, MAE_g(kcal/mol): 0.022000000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.042, MAE_h(kcal/mol): 0.034)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.03, MAE_g(kcal/mol): 0.022000000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.042, MAE_h(kcal/mol): 0.034)"""), +) + +entry( + index = 59, + label = "[CH2]C=C <=> C=[C]C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.30359827894791214,B_g=0.11450909589157172,E_g=0.028017013283246087,L_g=-0.09943034227471219,A_g=0.1152641331412249,K_g=0.18631826965470064,S_h=0.3684655082894727,B_h=0.09714323914954924,E_h=-0.022240611800462752,L_h=-0.07427953835665427,A_h=-0.17154006484595546,K_h=0.24964610266201695,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08199999999999999, MAE_g(kcal/mol): 0.057, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.073, MAE_h(kcal/mol): 0.063)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08199999999999999, MAE_g(kcal/mol): 0.057, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.073, MAE_h(kcal/mol): 0.063)"""), +) + +entry( + index = 60, + label = "[CH2]C=C <=> [CH]=CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.6666685696087953,B_g=0.5810708029660783,E_g=0.5044161959794471,L_g=-0.3691985541629224,A_g=3.252055391137143,K_g=1.4474503903374996,S_h=0.6111769969886559,B_h=0.5911355228085422,E_h=0.3913658613760401,L_h=-0.212656607887747,A_h=4.947150668902143,K_h=1.579002802786776,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.40299999999999997, MAE_g(kcal/mol): 0.3, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.48200000000000004, MAE_h(kcal/mol): 0.377)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.40299999999999997, MAE_g(kcal/mol): 0.3, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.48200000000000004, MAE_h(kcal/mol): 0.377)"""), +) + +entry( + index = 61, + label = "[CH2]CCCO <=> CCC[CH]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.5607141190603812,B_g=1.6936878296879756,E_g=-0.39843975405482934,L_g=-0.14711497634261272,A_g=-1.333754975365457,K_g=0.3012012189417317,S_h=0.4733423814039159,B_h=4.215629530869256,E_h=0.015100744993063043,L_h=-0.44289898627955143,A_h=-3.0609503319288165,K_h=1.070870064228939,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.32, MAE_g(kcal/mol): 0.253, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.752, MAE_h(kcal/mol): 0.58)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.32, MAE_g(kcal/mol): 0.253, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.752, MAE_h(kcal/mol): 0.58)"""), +) + +entry( + index = 62, + label = "[CH2]COO <=> CCO[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.297294084436245,B_g=-1.8839278947656317,E_g=0.3068676635434976,L_g=0.1905259529683017,A_g=0.11125437221345524,K_g=-0.6108251349694,S_h=-0.13088534070443716,B_h=-4.245823690396647,E_h=0.25102422890410236,L_h=0.4181366966744219,A_h=0.9558771580608905,K_h=-1.741709664857663,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.259, MAE_g(kcal/mol): 0.193, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.602, MAE_h(kcal/mol): 0.45799999999999996)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.259, MAE_g(kcal/mol): 0.193, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.602, MAE_h(kcal/mol): 0.45799999999999996)"""), +) + +entry( + index = 63, + label = "[CH]=CC#C <=> C#C[C]=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.01271834590435164,B_g=0.05961129042892653,E_g=-0.006868639834223335,L_g=0.0007623677083876488,A_g=-0.028566797688333336,K_g=0.023626068501282613,S_h=0.003225401843178514,B_h=0.129140691525627,E_h=-0.004127048267521598,L_h=-0.006348177264074074,A_h=-0.04706887553420281,K_h=0.07709443451070097,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.013000000000000001, MAE_g(kcal/mol): 0.011000000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.018000000000000002, MAE_h(kcal/mol): 0.015)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.013000000000000001, MAE_g(kcal/mol): 0.011000000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.018000000000000002, MAE_h(kcal/mol): 0.015)"""), +) + +entry( + index = 64, + label = "[CH]=CC=C <=> C=[C]C=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.051181262884255424,B_g=0.03248859311128903,E_g=-0.045360878649065094,L_g=-0.00618690717191515,A_g=0.061795767131806525,K_g=-0.031630929439352924,S_h=0.09673273346041743,B_h=0.04660705663392952,E_h=-0.07115676293575872,L_h=-0.005072677444271662,A_h=-0.11846754360819992,K_h=0.05691368161463178,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.034, MAE_g(kcal/mol): 0.022000000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.024, MAE_h(kcal/mol): 0.017)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.034, MAE_g(kcal/mol): 0.022000000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.024, MAE_h(kcal/mol): 0.017)"""), +) + +entry( + index = 65, + label = "[O]COC=O <=> O=[C]OCO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.7252022826037507,B_g=-0.10409251402985202,E_g=-0.07091485779752031,L_g=0.17117354190923062,A_g=-0.13644915888392012,K_g=-0.40052160433542644,S_h=-0.7700426986826667,B_h=-0.40358573608644605,E_h=-0.15917358096085965,L_h=0.21906342882169705,A_h=0.3528149788913224,K_h=-0.7002860533651968,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.146, MAE_g(kcal/mol): 0.11599999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.146, MAE_h(kcal/mol): 0.122)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.146, MAE_g(kcal/mol): 0.11599999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.146, MAE_h(kcal/mol): 0.122)"""), +) + +entry( + index = 66, + label = "[O]COO <=> [O]OCO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-1.1273512487782356,B_g=-2.37442354960827,E_g=0.28511086201951163,L_g=0.38103724501913444,A_g=0.04177628432789625,K_g=-0.9838941713441367,S_h=-0.7765814678738376,B_h=-5.451017080476502,E_h=0.053160486742569506,L_h=0.5760714301091515,A_h=1.364308327370839,K_h=-2.107983365985521,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.284, MAE_g(kcal/mol): 0.235, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.736, MAE_h(kcal/mol): 0.598)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.284, MAE_g(kcal/mol): 0.235, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.736, MAE_h(kcal/mol): 0.598)"""), +) + +entry( + index = 67, + label = "[O]OCC=O <=> O=[C]COO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.16425358886386582,B_g=0.05744147464351553,E_g=0.06891364256300274,L_g=0.014118463522640493,A_g=0.035039592750893855,K_g=0.09220250996249851,S_h=-0.20501826988640157,B_h=-0.014902822607231633,E_h=0.024359114374732278,L_h=0.029395139525331453,A_h=0.30222015270582675,K_h=-0.04121183900534001,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.054000000000000006, MAE_g(kcal/mol): 0.04, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.062, MAE_h(kcal/mol): 0.05)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.054000000000000006, MAE_g(kcal/mol): 0.04, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.062, MAE_h(kcal/mol): 0.05)"""), +) + +entry( + index = 68, + label = "[O]OCCCCO <=> OCC[CH]COO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.151857783143832,B_g=-0.11074857056077496,E_g=1.0172404281273617,L_g=-0.6840197654333489,A_g=-4.480955484764361,K_g=3.188727558129827,S_h=0.5198248202393589,B_h=-0.36573124718150546,E_h=0.9969937011026822,L_h=-0.721734975622334,A_h=-4.339367674307558,K_h=3.0182724011765774,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 1.214, MAE_g(kcal/mol): 1.046, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.168, MAE_h(kcal/mol): 1.014)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 1.214, MAE_g(kcal/mol): 1.046, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.168, MAE_h(kcal/mol): 1.014)"""), +) + +entry( + index = 69, + label = "[O]OCCCCO <=> OC[CH]CCOO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=1.2341413716223821,B_g=-1.166400602456899,E_g=0.07072426587042341,L_g=-0.18475688194425285,A_g=0.5750085135926496,K_g=0.6163742922314139,S_h=1.968066900120184,B_h=-1.798080892525942,E_h=0.019117836379567193,L_h=-0.22824849361602131,A_h=0.1445346548680699,K_h=0.5373885993672128,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.28300000000000003, MAE_g(kcal/mol): 0.184, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.39299999999999996, MAE_h(kcal/mol): 0.273)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.28300000000000003, MAE_g(kcal/mol): 0.184, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.39299999999999996, MAE_h(kcal/mol): 0.273)"""), +) + +entry( + index = 70, + label = "[O]OCCCCO <=> O[CH]CCCOO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.6810216078109396,B_g=-2.198433896310475,E_g=0.19719667041669361,L_g=0.026932105390540587,A_g=-0.11256652432693014,K_g=0.06258012621639766,S_h=1.3671672062772926,B_h=-4.271934784408924,E_h=0.27874802383796854,L_h=0.10467162026987727,A_h=-0.5347789560577321,K_h=-0.7525009109310162,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.287, MAE_g(kcal/mol): 0.21600000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.605, MAE_h(kcal/mol): 0.47200000000000003)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.287, MAE_g(kcal/mol): 0.21600000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.605, MAE_h(kcal/mol): 0.47200000000000003)"""), +) + +entry( + index = 71, + label = "[CH]=CCC <=> C#C + C[CH2]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.291920858183859,B_g=0.22477385617586992,E_g=-0.0570749517067907,L_g=-0.0755257163415187,A_g=-0.1258859678475105,K_g=0.20785515741665173,S_h=0.3258095689134369,B_h=0.44750984482354983,E_h=0.015342650131301431,L_h=-0.1319189353860012,A_h=-0.37526084353635103,K_h=0.42274755521842017,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.046, MAE_g(kcal/mol): 0.034, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.07, MAE_h(kcal/mol): 0.053)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.046, MAE_g(kcal/mol): 0.034, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.07, MAE_h(kcal/mol): 0.053)"""), +) + +entry( + index = 72, + label = "[CH]=CC <=> C#C + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.2909752290071089,B_g=0.30156041141972206,E_g=-0.08668267453542255,L_g=-0.0612093304330468,A_g=-0.2144452398189642,K_g=0.19018875186651488,S_h=0.29733073672991744,B_h=0.6366210192560936,E_h=0.013751940585915662,L_h=-0.13398612474912927,A_h=-0.39819784891659105,K_h=0.46337295752500046,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.054000000000000006, MAE_g(kcal/mol): 0.040999999999999995, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.09, MAE_h(kcal/mol): 0.07400000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.054000000000000006, MAE_g(kcal/mol): 0.040999999999999995, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.09, MAE_h(kcal/mol): 0.07400000000000001)"""), +) + +entry( + index = 73, + label = "[CH]=CC#C <=> C#C + [C]#C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=1.1083946824908273,B_g=0.2717181139115863,E_g=0.11824762984616499,L_g=-0.27936378237166626,A_g=0.008525323508219572,K_g=1.206593507698144,S_h=1.1279156941007917,B_h=0.6956751948211984,E_h=0.32919624084877436,L_h=-0.3777678604235489,A_h=-0.5831233314117372,K_h=1.8431632137430962,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.17, MAE_g(kcal/mol): 0.133, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.19699999999999998, MAE_h(kcal/mol): 0.161)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.17, MAE_g(kcal/mol): 0.133, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.19699999999999998, MAE_h(kcal/mol): 0.161)"""), +) + +entry( + index = 74, + label = "[CH]=C <=> C#C + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.43342803359458176,B_g=0.34346864400483923,E_g=-0.10928247881387564,L_g=-0.07502724514757292,A_g=-0.11846754360819992,K_g=0.5666004774241818,S_h=0.41094551665588064,B_h=0.8085349374975083,E_h=0.0006157585336977163,L_h=-0.13632454108543368,A_h=-0.39000972651015825,K_h=0.9273470126662298,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.063, MAE_g(kcal/mol): 0.05, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.08199999999999999, MAE_h(kcal/mol): 0.067)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.063, MAE_g(kcal/mol): 0.05, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.08199999999999999, MAE_h(kcal/mol): 0.067)"""), +) + +entry( + index = 75, + label = "[CH]=CO <=> C#C + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.7587391313140729,B_g=-1.5064166003977901,E_g=0.660877507208543,L_g=-0.16637942189686983,A_g=2.632492349356223,K_g=0.5900726062920401,S_h=1.0782738275507806,B_h=-2.683226454257675,E_h=0.7229005185611189,L_h=-0.18156813239474684,A_h=4.330351210064128,K_h=0.7389175708959941,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.495, MAE_g(kcal/mol): 0.34600000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.87, MAE_h(kcal/mol): 0.632)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.495, MAE_g(kcal/mol): 0.34600000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.87, MAE_h(kcal/mol): 0.632)"""), +) + +entry( + index = 76, + label = "C#C[C]=C <=> C#CC#C + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.12270454875673896,B_g=0.39904818212979265,E_g=-0.050675461231575146,L_g=-0.03890274450397358,A_g=-0.18587844213063082,K_g=0.27563990933454197,S_h=0.08193986773420324,B_h=0.7191326627715877,E_h=-0.003064131751019588,L_h=-0.09542791180567702,A_h=-0.27771442915640454,K_h=0.48019636032067015,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.054000000000000006, MAE_g(kcal/mol): 0.040999999999999995, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.076, MAE_h(kcal/mol): 0.064)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.054000000000000006, MAE_g(kcal/mol): 0.040999999999999995, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.076, MAE_h(kcal/mol): 0.064)"""), +) + +entry( + index = 77, + label = "[CH]=CC#C <=> C#CC#C + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.06712501063178557,B_g=0.4049858537047349,E_g=0.03308969072751775,L_g=-0.03942320707412283,A_g=-0.18006538835417502,K_g=0.5287606494367103,S_h=0.05038224288219528,B_h=0.608948537533369,E_h=0.02825158796274998,L_h=-0.08162465800861989,A_h=-0.13183096988118725,K_h=0.7256787624214931,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.059000000000000004, MAE_g(kcal/mol): 0.046, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.092, MAE_h(kcal/mol): 0.07200000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.059000000000000004, MAE_g(kcal/mol): 0.046, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.092, MAE_h(kcal/mol): 0.07200000000000001)"""), +) + +entry( + index = 78, + label = "C[C]=CC <=> C#CC + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.2747455933689334,B_g=0.21451854440630916,E_g=-0.006678047907126423,L_g=-0.07729968735526688,A_g=-0.15893167582262127,K_g=0.26073708672731033,S_h=0.2725244643723809,B_h=0.3859413219125127,E_h=0.0410065861607741,L_h=-0.053776245276267225,A_h=-0.45852752430149823,K_h=0.3118597059416898,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.046, MAE_g(kcal/mol): 0.036000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.174, MAE_h(kcal/mol): 0.107)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.046, MAE_g(kcal/mol): 0.036000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.174, MAE_h(kcal/mol): 0.107)"""), +) + +entry( + index = 79, + label = "C=[C]C <=> C#CC + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.4916538673226884,B_g=0.22962661985810667,E_g=0.010885731220727484,L_g=-0.09361728849825636,A_g=-0.1504136827731362,K_g=0.7588930709474974,S_h=0.46351223624095594,B_h=0.5340605711017514,E_h=0.13527628548640067,L_h=-0.07501991468883844,A_h=-0.3891154105445497,K_h=0.992786017789081,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.063, MAE_g(kcal/mol): 0.051, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.195, MAE_h(kcal/mol): 0.12)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.063, MAE_g(kcal/mol): 0.051, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.195, MAE_h(kcal/mol): 0.12)"""), +) + +entry( + index = 80, + label = "[CH]=CC <=> C#CC + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.3528369702675259,B_g=0.22428271544065867,E_g=-0.024835594192474556,L_g=-0.06333516346605082,A_g=-0.14440270661084895,K_g=0.5616817396133347,S_h=0.33102885553239847,B_h=0.4855989084079942,E_h=0.08086962075896674,L_h=-0.07235895816821616,A_h=-0.2617340291152019,K_h=0.7894244315766757,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.047, MAE_g(kcal/mol): 0.036000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.11699999999999999, MAE_h(kcal/mol): 0.075)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.047, MAE_g(kcal/mol): 0.036000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.11699999999999999, MAE_h(kcal/mol): 0.075)"""), +) + +entry( + index = 81, + label = "C=[C]C=C <=> C#CC=C + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.3664936148898931,B_g=0.2782788744789607,E_g=0.004911407352112737,L_g=-0.08781156518053504,A_g=-0.15407158168165,K_g=0.4629551213771341,S_h=0.3516934187049444,B_h=0.558573625109908,E_h=0.08541450517435464,L_h=-0.12053473297132795,A_h=-0.3469432814449906,K_h=0.6694761353041075,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.047, MAE_g(kcal/mol): 0.036000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.076, MAE_h(kcal/mol): 0.057999999999999996)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.047, MAE_g(kcal/mol): 0.036000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.076, MAE_h(kcal/mol): 0.057999999999999996)"""), +) + +entry( + index = 82, + label = "[CH]=CC=C <=> C#CC=C + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.19499753279634463,B_g=0.224583264248773,E_g=-0.017461152705570953,L_g=-0.03764923606037465,A_g=-0.08782622609800401,K_g=0.4688708015758729,S_h=0.21559612184028015,B_h=0.41454477189451855,E_h=0.0070005880914442735,L_h=-0.07823798607328245,A_h=-0.13532026823880763,K_h=0.7476188254138414,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.025, MAE_g(kcal/mol): 0.017, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.067, MAE_h(kcal/mol): 0.05)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.025, MAE_g(kcal/mol): 0.017, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.067, MAE_h(kcal/mol): 0.05)"""), +) + +entry( + index = 83, + label = "[CH2]C(C)(C)C=O <=> C=C(C)C + [CH]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3194833830255663,B_g=0.10947307074097255,E_g=-0.12512360013912285,L_g=0.10953904486958303,A_g=-0.45762587787715514,K_g=-0.5232188226334309,S_h=-0.4605140786185468,B_h=0.3924727606449491,E_h=-0.015335319672566931,L_h=0.08991540683733557,A_h=-0.5018285440461697,K_h=-0.6581579070180447,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.111, MAE_g(kcal/mol): 0.085, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.19399999999999998, MAE_h(kcal/mol): 0.149)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.111, MAE_g(kcal/mol): 0.085, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.19399999999999998, MAE_h(kcal/mol): 0.149)"""), +) + +entry( + index = 84, + label = "[CH2]C(C)C <=> C=C(C)C + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.31908753825390346,B_g=0.0790003537816701,E_g=0.02909459071721709,L_g=-0.07208040073630528,A_g=-0.07303336037178984,K_g=0.48457997464389924,S_h=0.39135853091730566,B_h=0.05215621389594347,E_h=0.10813159679255968,L_h=-0.1069880452299782,A_h=-0.10628432119146652,K_h=0.7652192568353678,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.05, MAE_g(kcal/mol): 0.040999999999999995, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.081, MAE_h(kcal/mol): 0.066)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.05, MAE_g(kcal/mol): 0.040999999999999995, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.081, MAE_h(kcal/mol): 0.066)"""), +) + +entry( + index = 85, + label = "C[C](C)CO <=> C=C(C)C + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.6512746062663524,B_g=-0.8260180815792829,E_g=0.9294288629468267,L_g=-0.3089568442828291,A_g=2.902106621611009,K_g=0.9280360757872723,S_h=0.9269365069770978,B_h=-2.166047929621469,E_h=1.2013302383267754,L_h=-0.24396499714278208,A_h=4.466587785644747,K_h=0.8706532448136329,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.366, MAE_g(kcal/mol): 0.294, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.47600000000000003, MAE_h(kcal/mol): 0.38)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.366, MAE_g(kcal/mol): 0.294, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.47600000000000003, MAE_h(kcal/mol): 0.38)"""), +) + +entry( + index = 86, + label = "[CH2]C(C)(C)O <=> C=C(C)C + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.15111007635291338,B_g=-0.6372587691659948,E_g=0.7892118482733754,L_g=-0.1653678185915093,A_g=2.400981801603351,K_g=0.7467758226593744,S_h=-0.002477695052259858,B_h=-1.5588073889732377,E_h=1.065987978711764,L_h=-0.04204751130107263,A_h=3.9670976579348824,K_h=0.6381530851316035,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.264, MAE_g(kcal/mol): 0.20800000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.392, MAE_h(kcal/mol): 0.321)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.264, MAE_g(kcal/mol): 0.20800000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.392, MAE_h(kcal/mol): 0.321)"""), +) + +entry( + index = 87, + label = "C[C](C)COO <=> C=C(C)C + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.945416593446764,B_g=-0.7189494013032253,E_g=0.19891199776056584,L_g=-0.21520760752735182,A_g=0.5815766046187585,K_g=0.6932121606864076,S_h=1.4328701079145858,B_h=-1.1601917039087803,E_h=0.08674131820529853,L_h=-0.26262834508081045,A_h=0.5177869527111689,K_h=0.8722879371114256,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.21, MAE_g(kcal/mol): 0.131, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.305, MAE_h(kcal/mol): 0.20199999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.21, MAE_g(kcal/mol): 0.131, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.305, MAE_h(kcal/mol): 0.20199999999999999)"""), +) + +entry( + index = 88, + label = "[CH2]C(C)(C)OO <=> C=C(C)C + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.2593516300264905,B_g=0.829030900119161,E_g=-0.012601058564599693,L_g=-0.017453822246836455,A_g=0.017153273438722097,K_g=0.3534893810948961,S_h=-0.44196801802027036,B_h=1.1713486621026843,E_h=-0.03456311293315157,L_h=-0.003716542578389787,A_h=0.28412125009035455,K_h=0.5453787993878141,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.111, MAE_g(kcal/mol): 0.086, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.221, MAE_h(kcal/mol): 0.172)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.111, MAE_g(kcal/mol): 0.086, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.221, MAE_h(kcal/mol): 0.172)"""), +) + +entry( + index = 89, + label = "[CH2]C(C)(C)C=O <=> C=C(C)C=O + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.11319694377809685,B_g=0.07120074568816569,E_g=0.08023920130780002,L_g=-0.05557220766621889,A_g=0.17379784613618043,K_g=0.22147514974534646,S_h=0.16574900244570312,B_h=0.022247942259197247,E_h=0.02764315988778676,L_h=-0.045404861401472076,A_h=0.26501074416952186,K_h=0.2949703290174096,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.048, MAE_g(kcal/mol): 0.037000000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.086, MAE_h(kcal/mol): 0.063)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.048, MAE_g(kcal/mol): 0.037000000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.086, MAE_h(kcal/mol): 0.063)"""), +) + +entry( + index = 90, + label = "C[C](C)C=O <=> C=C(C)C=O + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.2645489252692486,B_g=0.07965276460904029,E_g=-0.2771133315401758,L_g=0.13490976254967585,A_g=-0.7841538317465727,K_g=-0.6071745665196207,S_h=-0.36797436755426144,B_h=0.39841776267862594,E_h=-0.14807526643683178,L_h=0.12075464673336285,A_h=-1.2263784158225506,K_h=-0.7684886414309533,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.141, MAE_g(kcal/mol): 0.106, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.28, MAE_h(kcal/mol): 0.20199999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.141, MAE_g(kcal/mol): 0.106, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.28, MAE_h(kcal/mol): 0.20199999999999999)"""), +) + +entry( + index = 91, + label = "[CH2]C(C)(C=O)OO <=> C=C(C)C=O + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.37475504188367087,B_g=-2.5539611449335613,E_g=0.0005937671574942264,L_g=0.1673030596974164,A_g=0.22184900314080577,K_g=-0.6534077697580909,S_h=0.8881730411890798,B_h=-4.161046935132194,E_h=0.07625876221496836,L_h=0.18059318138305877,A_h=0.4703149019465688,K_h=-1.010217848659714,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.325, MAE_g(kcal/mol): 0.252, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.659, MAE_h(kcal/mol): 0.535)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.325, MAE_g(kcal/mol): 0.252, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.659, MAE_h(kcal/mol): 0.535)"""), +) + +entry( + index = 92, + label = "C[C](C)CO <=> C=C(C)CO + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.717087464784663,B_g=-0.7876504605629275,E_g=-0.12592262014118297,L_g=-0.028361544843767426,A_g=-0.3670360688362459,K_g=0.1044150542141699,S_h=1.309769714386184,B_h=-1.5538886511623904,E_h=-0.05036025150599179,L_h=-0.03481234853012446,A_h=-1.0425964848899856,K_h=0.08173461488963733,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.14400000000000002, MAE_g(kcal/mol): 0.111, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.324, MAE_h(kcal/mol): 0.261)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.14400000000000002, MAE_g(kcal/mol): 0.111, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.324, MAE_h(kcal/mol): 0.261)"""), +) + +entry( + index = 93, + label = "[CH2]C(C)CO <=> C=C(C)CO + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.03094919677704474,B_g=0.3411228972098003,E_g=-0.059310741620812166,L_g=-0.008276087911246687,A_g=-0.3354051393968929,K_g=0.16703183272424002,S_h=-0.1729914956753858,B_h=0.8398653181287471,E_h=0.04564676653971047,L_h=-0.0338447279771709,A_h=-0.7913156899301759,K_h=0.4723307780985553,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.048, MAE_g(kcal/mol): 0.032, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.139, MAE_h(kcal/mol): 0.10300000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.048, MAE_g(kcal/mol): 0.032, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.139, MAE_h(kcal/mol): 0.10300000000000001)"""), +) + +entry( + index = 94, + label = "C[C](CO)COO <=> C=C(C)CO + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.0820571550739552,B_g=0.28165821595556373,E_g=-0.12658969188602218,L_g=-0.029541748700021388,A_g=0.6019039666895177,K_g=-0.4263834627507306,S_h=0.24239627897359978,B_h=0.3497728385165063,E_h=-0.2801554719149919,L_h=-0.03484900082379694,A_h=1.0185745716170402,K_h=0.06764547320193483,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.106, MAE_g(kcal/mol): 0.07, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.21100000000000002, MAE_h(kcal/mol): 0.14800000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.106, MAE_g(kcal/mol): 0.07, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.21100000000000002, MAE_h(kcal/mol): 0.14800000000000002)"""), +) + +entry( + index = 95, + label = "[CH2]C(C)(CO)OO <=> C=C(C)CO + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5492859338933008,B_g=0.4630724087168861,E_g=0.13857499191692416,L_g=0.040999255702039605,A_g=0.15132999011494827,K_g=0.34372521006054657,S_h=-0.8077652393303861,B_h=-0.29184755359651404,E_h=-0.07570897780988112,L_h=0.21956190001564282,A_h=0.8123247846632432,K_h=0.12656770050981866,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.17300000000000001, MAE_g(kcal/mol): 0.138, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.431, MAE_h(kcal/mol): 0.335)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.17300000000000001, MAE_g(kcal/mol): 0.138, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.431, MAE_h(kcal/mol): 0.335)"""), +) + +entry( + index = 96, + label = "C[C](COO)COO <=> C=C(C)COO + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.02163218372549953,B_g=-3.407966917961152,E_g=0.18561454561618895,L_g=0.2695922808785823,A_g=0.12079129902703532,K_g=-1.5657566638535403,S_h=0.3596762882668113,B_h=-5.999291411064443,E_h=0.18053453771318284,L_h=0.424382247516213,A_h=0.7351277237302593,K_h=-2.051384894096473,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.408, MAE_g(kcal/mol): 0.314, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.852, MAE_h(kcal/mol): 0.664)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.408, MAE_g(kcal/mol): 0.314, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.852, MAE_h(kcal/mol): 0.664)"""), +) + +entry( + index = 97, + label = "[CH2]C(C)(COO)OO <=> C=C(C)COO + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.12497699096443292,B_g=-3.6055887549844465,E_g=-0.015137397286735526,L_g=0.32927687589485377,A_g=0.27001011702644856,K_g=-1.7091184453240909,S_h=0.4573179986103063,B_h=-5.930707639144493,E_h=0.06863508513109187,L_h=0.4491445371213426,A_h=0.5725454794578587,K_h=-2.1210389129916596,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.461, MAE_g(kcal/mol): 0.35200000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.889, MAE_h(kcal/mol): 0.69)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.461, MAE_g(kcal/mol): 0.35200000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.889, MAE_h(kcal/mol): 0.69)"""), +) + +entry( + index = 98, + label = "[CH2]C(C)(C)O <=> C=C(C)O + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.17916374192983192,B_g=1.1053745334922147,E_g=-0.26722454270733986,L_g=-0.04376283864494484,A_g=-1.1262003667569196,K_g=0.3254943591878535,S_h=0.14548761450355446,B_h=1.9697895579227906,E_h=-0.19801035133622275,L_h=-0.07823065561454796,A_h=-2.369453498586281,K_h=0.5460971843437948,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.19, MAE_g(kcal/mol): 0.14300000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.402, MAE_h(kcal/mol): 0.321)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.19, MAE_g(kcal/mol): 0.14300000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.402, MAE_h(kcal/mol): 0.321)"""), +) + +entry( + index = 99, + label = "C[C](C)O <=> C=C(C)O + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.46166496063986273,B_g=0.8683734721472043,E_g=-0.10904790413437175,L_g=-0.0798800088298097,A_g=-0.6255960093194107,K_g=0.5673408537563661,S_h=0.32558232469266746,B_h=1.474543765820199,E_h=0.22222285653626508,L_h=-0.060285692632500214,A_h=-1.1248808841847102,K_h=0.7484691586270431,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.16699999999999998, MAE_g(kcal/mol): 0.122, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.49, MAE_h(kcal/mol): 0.337)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.16699999999999998, MAE_g(kcal/mol): 0.122, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.49, MAE_h(kcal/mol): 0.337)"""), +) + +entry( + index = 100, + label = "[CH2]C(C)O <=> C=C(C)O + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.6532758215008699,B_g=1.319629181384082,E_g=-0.2775091763118386,L_g=-0.14309055449737407,A_g=-1.1911482311445596,K_g=0.8774705714367146,S_h=0.8362074192202332,B_h=2.116721272797041,E_h=-0.11149627735169364,L_h=-0.22102799176254212,A_h=-2.621078825106612,K_h=1.3202449399177798,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.21899999999999997, MAE_g(kcal/mol): 0.17600000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.479, MAE_h(kcal/mol): 0.396)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.21899999999999997, MAE_g(kcal/mol): 0.17600000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.479, MAE_h(kcal/mol): 0.396)"""), +) + +entry( + index = 101, + label = "CC[C](C)O <=> C=C(O)CC + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.3937189386298136,B_g=0.9499174951097448,E_g=-0.07971873873765077,L_g=-0.0827168963600599,A_g=-0.6256839748242247,K_g=0.6193211366426816,S_h=0.2213725233230635,B_h=1.5268905716432395,E_h=0.25511462487795145,L_h=-0.06277071814349457,A_h=-1.073853560933879,K_h=0.8296613195703276,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.168, MAE_g(kcal/mol): 0.126, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.47700000000000004, MAE_h(kcal/mol): 0.33299999999999996)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.168, MAE_g(kcal/mol): 0.126, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.47700000000000004, MAE_h(kcal/mol): 0.33299999999999996)"""), +) + +entry( + index = 102, + label = "[CH2]C(O)(CC)OO <=> C=C(O)CC + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.5295303476038324,B_g=0.8321316841638531,E_g=-0.030355429619550515,L_g=-0.1601338710550787,A_g=0.11456773956144771,K_g=0.7551618674516385,S_h=0.435084717268578,B_h=1.64935321526174,E_h=0.10996421147618383,L_h=-0.198486831153965,A_h=0.04308110598263665,K_h=1.1416309823930348,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.18899999999999997, MAE_g(kcal/mol): 0.141, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.348, MAE_h(kcal/mol): 0.287)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.18899999999999997, MAE_g(kcal/mol): 0.141, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.348, MAE_h(kcal/mol): 0.287)"""), +) + +entry( + index = 103, + label = "[CH2]CC(C)=O <=> C=C + C[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4697064738716056,B_g=0.1859810685529138,E_g=-0.14185170697124413,L_g=0.15308930021122746,A_g=-0.7439316046703898,K_g=-0.41043238454446584,S_h=-0.7105560260522267,B_h=0.5956950681413989,E_h=0.013920541136809085,L_h=0.15331654443199685,A_h=-0.9589339593531756,K_h=-0.6494859743351352,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.162, MAE_g(kcal/mol): 0.11900000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.305, MAE_h(kcal/mol): 0.221)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.162, MAE_g(kcal/mol): 0.11900000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.305, MAE_h(kcal/mol): 0.221)"""), +) + +entry( + index = 104, + label = "[CH2]CCC=O <=> C=C + [CH2]C=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.28964841597616503,B_g=0.04289051405553974,E_g=0.34184861262451544,L_g=-0.17712587440164188,A_g=0.8432446596053498,K_g=0.6328458330078279,S_h=0.42496868421497264,B_h=-0.20241595703565526,E_h=0.18412646249308617,L_h=-0.1660202294188795,A_h=1.434438826083768,K_h=0.7458375239413588,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.151, MAE_g(kcal/mol): 0.122, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.258, MAE_h(kcal/mol): 0.19899999999999998)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.151, MAE_g(kcal/mol): 0.122, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.258, MAE_h(kcal/mol): 0.19899999999999998)"""), +) + +entry( + index = 105, + label = "[CH2]CCCO <=> C=C + [CH2]CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.06704437558570611,B_g=0.12093790820172526,E_g=-0.013788592879588146,L_g=-0.019858212711751345,A_g=-0.2185429662515478,K_g=-0.013854567008198615,S_h=0.09107361931738603,B_h=0.1580007075633402,E_h=0.02188141932247242,L_h=-0.030773265767416822,A_h=-0.4317200367094441,K_h=0.2073346948465025,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.024, MAE_g(kcal/mol): 0.017, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.063, MAE_h(kcal/mol): 0.039)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.024, MAE_g(kcal/mol): 0.017, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.063, MAE_h(kcal/mol): 0.039)"""), +) + +entry( + index = 106, + label = "[CH2]CC=C <=> C=C + [CH]=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.04247267790767343,B_g=0.12412665775123131,E_g=0.013290121685642376,L_g=-0.030230811821064067,A_g=-0.13942532513012576,K_g=0.020781850512297924,S_h=0.06960270568404543,B_h=0.1751319896258588,E_h=0.015518581140929348,L_h=-0.041270482675215985,A_h=-0.26177068140887433,K_h=0.06039564951351766,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.03, MAE_g(kcal/mol): 0.021, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.063, MAE_h(kcal/mol): 0.043)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.03, MAE_g(kcal/mol): 0.021, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.063, MAE_h(kcal/mol): 0.043)"""), +) + +entry( + index = 107, + label = "[CH2]CC=O <=> C=C + [CH]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5739309361586785,B_g=-0.018656017479293904,E_g=-0.20762058273714787,L_g=0.186530852958001,A_g=-0.49486460824839795,K_g=-0.8603466198329305,S_h=-0.7321735488602572,B_h=0.24920627513794716,E_h=-0.14478389046504278,L_h=0.16253826151999362,A_h=-0.40420149462014376,K_h=-1.1128809232363392,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.156, MAE_g(kcal/mol): 0.11900000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.23, MAE_h(kcal/mol): 0.187)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.156, MAE_g(kcal/mol): 0.11900000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.23, MAE_h(kcal/mol): 0.187)"""), +) + +entry( + index = 108, + label = "C[CH2] <=> C=C + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.1820592731299581,B_g=0.13572344346920495,E_g=0.012791650491696605,L_g=-0.031960800082405275,A_g=-0.15226828883296384,K_g=0.3994440269014554,S_h=0.15138863378482423,B_h=0.2749874985071718,E_h=0.06919219999491362,L_h=0.011259584616186811,A_h=-0.22130654919445303,K_h=0.44760514078709823,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.046, MAE_g(kcal/mol): 0.03, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.18100000000000002, MAE_h(kcal/mol): 0.111)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.046, MAE_g(kcal/mol): 0.03, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.18100000000000002, MAE_h(kcal/mol): 0.111)"""), +) + +entry( + index = 109, + label = "[CH2]CO <=> C=C + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.456856179710033,B_g=-0.7755038904398667,E_g=0.5876095721572492,L_g=-0.1829389281780977,A_g=1.9829110790575397,K_g=0.6539428932457091,S_h=0.5196049064773242,B_h=-1.6465676409426313,E_h=0.7711642588690447,L_h=-0.10415115769972799,A_h=3.4190505715677104,K_h=0.5876535549096562,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.276, MAE_g(kcal/mol): 0.217, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.39, MAE_h(kcal/mol): 0.314)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.276, MAE_g(kcal/mol): 0.217, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.39, MAE_h(kcal/mol): 0.314)"""), +) + +entry( + index = 110, + label = "[CH2]COO <=> C=C + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.23788071639314987,B_g=0.9818929561096191,E_g=-0.0655343010863998,L_g=-0.018912583535001286,A_g=-0.1341620557587572,K_g=0.2606491212224964,S_h=-0.37494563381076773,B_h=1.4046551722455083,E_h=-0.1006545288833731,L_h=-0.01883927894765632,A_h=-0.019125166838301687,K_h=0.39184967165251694,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.12300000000000001, MAE_g(kcal/mol): 0.09300000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.225, MAE_h(kcal/mol): 0.177)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.12300000000000001, MAE_g(kcal/mol): 0.09300000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.225, MAE_h(kcal/mol): 0.177)"""), +) + +entry( + index = 111, + label = "[CH2]C(=C)CO <=> C=C=C + [CH2]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.09769302355463648,B_g=1.8135261690795264,E_g=-0.13680102090317597,L_g=-0.08333998535249211,A_g=-1.0834051486649283,K_g=0.49592752476489993,S_h=-0.2587138801165893,B_h=2.648971220591372,E_h=0.024322462081059794,L_h=-0.08715182389443035,A_h=-1.9018875186651487,K_h=0.6120713129542645,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.266, MAE_g(kcal/mol): 0.205, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.506, MAE_h(kcal/mol): 0.396)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.266, MAE_g(kcal/mol): 0.205, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.506, MAE_h(kcal/mol): 0.396)"""), +) + +entry( + index = 112, + label = "C=[C]CC <=> C=C=C + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.07056299577826448,B_g=0.1425700919272248,E_g=-0.04391677827836927,L_g=0.017856997477233773,A_g=-0.23038165710775985,K_g=-0.11813767296514756,S_h=-0.06955872293163845,B_h=0.2841872242189651,E_h=-0.035809290918016,L_h=-0.0013707957833508683,A_h=-0.23079949325562615,K_h=-0.05149647260983878,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.062, MAE_g(kcal/mol): 0.037000000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.084, MAE_h(kcal/mol): 0.055)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.062, MAE_g(kcal/mol): 0.037000000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.084, MAE_h(kcal/mol): 0.055)"""), +) + +entry( + index = 113, + label = "[CH2]C(=C)C <=> C=C=C + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.04168831882308229,B_g=0.1251895742677333,E_g=0.003958447716628176,L_g=-0.01803292848686169,A_g=-0.14615468624839364,K_g=-0.004141709184990591,S_h=0.01644954940021042,B_h=0.24076891713454157,E_h=0.025993806672525026,L_h=0.02394127822686597,A_h=-0.3271510428618497,K_h=-0.05367361885398427,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.035, MAE_g(kcal/mol): 0.023, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.175, MAE_h(kcal/mol): 0.10400000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.035, MAE_g(kcal/mol): 0.023, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.175, MAE_h(kcal/mol): 0.10400000000000001)"""), +) + +entry( + index = 114, + label = "C=[C]C <=> C=C=C + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.08376515195909291,B_g=0.1861643300212762,E_g=-0.042333399191717996,L_g=0.012483771224847747,A_g=-0.21138843852667907,K_g=0.30411874151806134,S_h=0.03177753861404286,B_h=0.4588720558620195,E_h=0.012740337280555129,L_h=0.04028087074605894,A_h=-0.23092411105411256,K_h=0.42466813540685827,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.066, MAE_g(kcal/mol): 0.038, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.179, MAE_h(kcal/mol): 0.10300000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.066, MAE_g(kcal/mol): 0.038, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.179, MAE_h(kcal/mol): 0.10300000000000001)"""), +) + +entry( + index = 115, + label = "[CH2]C=C <=> C=C=C + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.20424124126054488,B_g=0.17324073127235867,E_g=0.0052559389126340785,L_g=-0.039459859367795315,A_g=-0.12469110307378754,K_g=0.38362489695241175,S_h=0.2016829111622056,B_h=0.32867577827862504,E_h=0.039980321937944575,L_h=-0.00713986680739971,A_h=-0.26289957205398684,K_h=0.49073755998087637,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.032, MAE_g(kcal/mol): 0.023, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.135, MAE_h(kcal/mol): 0.085)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.032, MAE_g(kcal/mol): 0.023, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.135, MAE_h(kcal/mol): 0.085)"""), +) + +entry( + index = 116, + label = "C=[C]CO <=> C=C=C + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.10868871165638143,B_g=-1.020700404650044,E_g=0.8722366239002839,L_g=-0.14221089944923448,A_g=3.129688043482192,K_g=0.6427859350518054,S_h=-0.15810333398562315,B_h=-1.8818240531088315,E_h=1.0891375673953045,L_h=-0.013678635998570696,A_h=5.392050870416211,K_h=0.5613372080528133,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.406, MAE_g(kcal/mol): 0.31, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.607, MAE_h(kcal/mol): 0.51)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.406, MAE_g(kcal/mol): 0.31, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.607, MAE_h(kcal/mol): 0.51)"""), +) + +entry( + index = 117, + label = "[CH2]C(=O)CC <=> C=C=O + C[CH2]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.11582124800504663,B_g=0.20542144511679886,E_g=-0.23051360536498078,L_g=0.11107844120382732,A_g=-0.8689599088459642,K_g=-0.006260211759260116,S_h=-0.31729157586395174,B_h=0.6977277232668576,E_h=-0.02818561383413951,L_h=0.162736183905825,A_h=-1.6069685028588805,K_h=-0.1664747178604183,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.13, MAE_g(kcal/mol): 0.1, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.413, MAE_h(kcal/mol): 0.266)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.13, MAE_g(kcal/mol): 0.1, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.413, MAE_h(kcal/mol): 0.266)"""), +) + +entry( + index = 118, + label = "[CH2]C(C)=O <=> C=C=O + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.40536703755892867,B_g=0.273382128044317,E_g=-0.37669761344831243,L_g=0.204006666581041,A_g=-1.102339723576133,K_g=-0.5539774274833786,S_h=-0.6955139247290395,B_h=0.9400433671943778,E_h=-0.1672810683212129,L_h=0.23409086922741515,A_h=-1.7918646635190887,K_h=-0.795376764069087,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.201, MAE_g(kcal/mol): 0.156, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.473, MAE_h(kcal/mol): 0.327)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.201, MAE_g(kcal/mol): 0.156, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.473, MAE_h(kcal/mol): 0.327)"""), +) + +entry( + index = 119, + label = "C[C]=O <=> C=C=O + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.1955986304125734,B_g=0.14524570936531608,E_g=-0.05682571610981782,L_g=0.002719600190498247,A_g=0.002507016887197845,K_g=0.28266981926092427,S_h=0.18739584708867169,B_h=0.36038734276405743,E_h=0.11329223974164529,L_h=-0.0473107806724412,A_h=-0.06020505758642075,K_h=0.7251876216862818,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.065, MAE_g(kcal/mol): 0.049, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.078, MAE_h(kcal/mol): 0.053)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.065, MAE_g(kcal/mol): 0.049, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.078, MAE_h(kcal/mol): 0.053)"""), +) + +entry( + index = 120, + label = "O=[C]COO <=> C=C=O + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.033536848710322045,B_g=1.236347839701466,E_g=0.2876545312003819,L_g=-0.22371093965936792,A_g=1.0425525021375786,K_g=1.042559832596313,S_h=-0.2187335581786447,B_h=2.002505395254849,E_h=0.008210113782636216,L_h=-0.24832662008980758,A_h=1.1809588935036093,K_h=1.8089592932879348,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.218, MAE_g(kcal/mol): 0.17300000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.583, MAE_h(kcal/mol): 0.46399999999999997)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.218, MAE_g(kcal/mol): 0.17300000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.583, MAE_h(kcal/mol): 0.46399999999999997)"""), +) + +entry( + index = 121, + label = "C[CH]C(C)=O <=> C=CC(C)=O + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.31575217952970747,B_g=0.1549219148948516,E_g=-0.3210667621122175,L_g=0.15677652095467923,A_g=-0.9131039313451027,K_g=-0.6529972640689591,S_h=-0.43829545819428756,B_h=0.5037344633171389,E_h=-0.2610596269116282,L_h=0.14462995083161836,A_h=-1.458072225043785,K_h=-0.7453683745823511,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.14400000000000002, MAE_g(kcal/mol): 0.109, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.22899999999999998, MAE_h(kcal/mol): 0.172)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.14400000000000002, MAE_g(kcal/mol): 0.109, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.22899999999999998, MAE_h(kcal/mol): 0.172)"""), +) + +entry( + index = 122, + label = "[CH2]C(OO)C(C)=O <=> C=CC(C)=O + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.30112791435438674,B_g=-0.036307762111961774,E_g=-0.1362585669568232,L_g=0.10639427807248399,A_g=-0.05571881684090883,K_g=-0.3927146657831876,S_h=-0.35576915376132456,B_h=0.02141960042219913,E_h=-0.11426719075333334,L_h=0.0892043523400894,A_h=0.13353896676632496,K_h=-0.2968762482883787,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.064, MAE_g(kcal/mol): 0.048, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.067, MAE_h(kcal/mol): 0.053)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.064, MAE_g(kcal/mol): 0.048, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.067, MAE_h(kcal/mol): 0.053)"""), +) + +entry( + index = 123, + label = "[CH2]C(OO)C(C)O <=> C=CC(C)O + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.08166864076102687,B_g=-0.07252022826037507,E_g=-0.02962238374610085,L_g=-0.012476440766113251,A_g=-0.12422195371477976,K_g=-0.06454468915724276,S_h=0.15665190315619282,B_h=-0.18739584708867169,E_h=-0.09024527748038791,L_h=-0.020693885007483967,A_h=-0.10072050301198358,K_h=0.0774756183648948,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.040999999999999995, MAE_g(kcal/mol): 0.03, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.073, MAE_h(kcal/mol): 0.051)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.040999999999999995, MAE_g(kcal/mol): 0.03, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.073, MAE_h(kcal/mol): 0.051)"""), +) + +entry( + index = 124, + label = "C[CH]CCO <=> C=CC + [CH2]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.3641258767186507,B_g=0.9426383495863898,E_g=-0.27480423703880935,L_g=-0.06960270568404543,A_g=-1.3600493308460964,K_g=-0.015635868480681298,S_h=0.44495884518394496,B_h=2.2792302124820965,E_h=0.10799231807660424,L_h=-0.2849569223860872,A_h=-2.6316566770604912,K_h=0.41563701024595845,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.248, MAE_g(kcal/mol): 0.19699999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.544, MAE_h(kcal/mol): 0.442)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.248, MAE_g(kcal/mol): 0.19699999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.544, MAE_h(kcal/mol): 0.442)"""), +) + +entry( + index = 125, + label = "C[CH]CC <=> C=CC + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.10901125184069925,B_g=0.10469361164608076,E_g=0.013224147557031907,L_g=-0.04073535918759773,A_g=-0.15137397286735524,K_g=0.023823990887114024,S_h=0.10794100486546275,B_h=0.16626213455711789,E_h=0.050675461231575146,L_h=-0.03651301495652767,A_h=-0.2599014144315777,K_h=0.01896389674614276,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.037000000000000005, MAE_g(kcal/mol): 0.027999999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.109, MAE_h(kcal/mol): 0.067)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.037000000000000005, MAE_g(kcal/mol): 0.027999999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.109, MAE_h(kcal/mol): 0.067)"""), +) + +entry( + index = 126, + label = "[CH2]C(C)C <=> C=CC + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.08704919747214739,B_g=0.08389710021631384,E_g=0.017197256191129075,L_g=-0.034841670365062444,A_g=-0.0900620160120255,K_g=0.1193471986563395,S_h=0.12153167535921951,B_h=0.0954645640993495,E_h=0.031191101915283126,L_h=-0.03550874210990163,A_h=-0.19526875976952102,K_h=0.17944229936174283,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.027999999999999997, MAE_g(kcal/mol): 0.022000000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.065, MAE_h(kcal/mol): 0.044000000000000004)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.027999999999999997, MAE_g(kcal/mol): 0.022000000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.065, MAE_h(kcal/mol): 0.044000000000000004)"""), +) + +entry( + index = 127, + label = "C[CH]CC=O <=> C=CC + [CH]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3639206238740848,B_g=-0.0077702862585664195,E_g=-0.2025332443754072,L_g=0.1278432003296211,A_g=-0.3747183895899983,K_g=-0.7394820162185503,S_h=-0.46641509789981656,B_h=0.2014043537302947,E_h=-0.14485719505238773,L_h=0.10604974651196263,A_h=-0.45283908832352887,K_h=-0.9610158096337725,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.10400000000000001, MAE_g(kcal/mol): 0.086, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.175, MAE_h(kcal/mol): 0.147)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.10400000000000001, MAE_g(kcal/mol): 0.086, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.175, MAE_h(kcal/mol): 0.147)"""), +) + +entry( + index = 128, + label = "[CH2]C(C)C=O <=> C=CC + [CH]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.40683312930582805,B_g=0.07800341139377855,E_g=-0.14736421193958557,L_g=0.13749741448295316,A_g=-0.4617895784383493,K_g=-0.5804990271847875,S_h=-0.5612125902543269,B_h=0.3694331288424263,E_h=-0.059963152448182365,L_h=0.12071799443969036,A_h=-0.4405825613194505,K_h=-0.7309200404166581,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.125, MAE_g(kcal/mol): 0.096, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.203, MAE_h(kcal/mol): 0.162)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.125, MAE_g(kcal/mol): 0.096, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.203, MAE_h(kcal/mol): 0.162)"""), +) + +entry( + index = 129, + label = "C[CH]CO <=> C=CC + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.5010295240441096,B_g=-0.6481884831391292,E_g=0.7998923266495368,L_g=-0.25595029717368406,A_g=2.4639797639676155,K_g=0.8337077327917699,S_h=0.5082646868150579,B_h=-1.5482075456431557,E_h=1.0822249448086743,L_h=-0.17280823420702338,A_h=3.9750438752030766,K_h=0.801944855095196,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.319, MAE_g(kcal/mol): 0.256, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.41100000000000003, MAE_h(kcal/mol): 0.33899999999999997)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.319, MAE_g(kcal/mol): 0.256, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.41100000000000003, MAE_h(kcal/mol): 0.33899999999999997)"""), +) + +entry( + index = 130, + label = "C[CH]COO <=> C=CC + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.022255272717931745,B_g=0.7652265872941024,E_g=0.04616722910985972,L_g=-0.09432101253676804,A_g=0.254931363409589,K_g=0.5490147069201246,S_h=0.01697001197035968,B_h=0.9623279617472474,E_h=-0.09812552061997176,L_h=-0.08081097708909077,A_h=0.3794905182261556,K_h=0.8098617505284522,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.1, MAE_g(kcal/mol): 0.085, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.243, MAE_h(kcal/mol): 0.19399999999999998)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.1, MAE_g(kcal/mol): 0.085, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.243, MAE_h(kcal/mol): 0.19399999999999998)"""), +) + +entry( + index = 131, + label = "[CH2]C(C)OO <=> C=CC + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.23055025765865328,B_g=0.8182038125683095,E_g=-0.02882336374404072,L_g=-0.011714073057725602,A_g=-0.08343528131604055,K_g=0.4041868337026747,S_h=-0.3474270917214674,B_h=1.129411107682629,E_h=-0.053527009679294336,L_h=-0.014675578386462237,A_h=0.07971873873765077,K_h=0.6447578284513849,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.111, MAE_g(kcal/mol): 0.083, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.20199999999999999, MAE_h(kcal/mol): 0.157)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.111, MAE_g(kcal/mol): 0.083, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.20199999999999999, MAE_h(kcal/mol): 0.157)"""), +) + +entry( + index = 132, + label = "C=C[CH]C <=> C=CC=C + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.15601415324629161,B_g=0.20559004566769226,E_g=0.02198404574475537,L_g=-0.03793512395102002,A_g=-0.21427663926807078,K_g=0.3083557466666004,S_h=0.1319262658447357,B_h=0.3685901260879591,E_h=0.057720032075426406,L_h=0.003503959275089385,A_h=-0.35765308165609017,K_h=0.32769349680820253,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.059000000000000004, MAE_g(kcal/mol): 0.037000000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.203, MAE_h(kcal/mol): 0.12300000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.059000000000000004, MAE_g(kcal/mol): 0.037000000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.203, MAE_h(kcal/mol): 0.12300000000000001)"""), +) + +entry( + index = 133, + label = "[CH2]CC=C <=> C=CC=C + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.1792370465171769,B_g=0.1753592338466282,E_g=0.012754998198024121,L_g=-0.03826499459407237,A_g=-0.17439894375240914,K_g=0.3703494361842383,S_h=0.1751393200845933,B_h=0.30930870630208496,E_h=0.06529239594816143,L_h=-0.03132305017250407,A_h=-0.21889482827080362,K_h=0.47567346728148585,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.044000000000000004, MAE_g(kcal/mol): 0.027000000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.115, MAE_h(kcal/mol): 0.07)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.044000000000000004, MAE_g(kcal/mol): 0.027000000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.115, MAE_h(kcal/mol): 0.07)"""), +) + +entry( + index = 134, + label = "C[CH]C=CO <=> C=CC=CO + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.0789563710292631,B_g=2.344874470449514,E_g=0.10063986796590413,L_g=-0.19297432618562357,A_g=-0.4111141172067741,K_g=1.1575307473881582,S_h=-0.5125823270096763,B_h=3.342132068066638,E_h=0.11763920177120178,L_h=-0.1265530395923497,A_h=-0.8193253727546874,K_h=1.5245448248482005,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.315, MAE_g(kcal/mol): 0.273, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.67, MAE_h(kcal/mol): 0.53)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.315, MAE_g(kcal/mol): 0.273, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.67, MAE_h(kcal/mol): 0.53)"""), +) + +entry( + index = 135, + label = "C=CC(C)[O] <=> C=CC=O + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.4290884020237598,B_g=0.06801932659739415,E_g=0.3952363435878543,L_g=-0.23022771747433537,A_g=1.1933327078474396,K_g=1.0613404678740934,S_h=0.5955557894254435,B_h=-0.24211039108295446,E_h=0.2287029820575601,L_h=-0.2070268155796536,A_h=1.9285630579999817,K_h=1.2970586989405668,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.198, MAE_g(kcal/mol): 0.152, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.33799999999999997, MAE_h(kcal/mol): 0.256)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.198, MAE_g(kcal/mol): 0.152, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.33799999999999997, MAE_h(kcal/mol): 0.256)"""), +) + +entry( + index = 136, + label = "CC[CH]C=O <=> C=CC=O + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.12852493299192927,B_g=0.26696797665163247,E_g=0.08928498738616886,L_g=-0.075972874324323,A_g=-0.09066311362825422,K_g=0.08992273729607006,S_h=0.142144925320624,B_h=0.37658032610856046,E_h=0.08496734719155033,L_h=-0.07659596331675521,A_h=-0.16308804592508086,K_h=0.1028829883386601,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.057, MAE_g(kcal/mol): 0.044000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.111, MAE_h(kcal/mol): 0.076)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.057, MAE_g(kcal/mol): 0.044000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.111, MAE_h(kcal/mol): 0.076)"""), +) + +entry( + index = 137, + label = "[CH2]C(C)C=O <=> C=CC=O + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.13352430584885597,B_g=0.029175225763296557,E_g=0.10580784137372425,L_g=-0.07021113375900864,A_g=0.22677507141038747,K_g=0.3209421443137311,S_h=0.23398824280513217,B_h=-0.07711642588690447,E_h=0.018685339314231893,L_h=-0.06484523796535711,A_h=0.34471482198970366,K_h=0.4164653520829566,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.064, MAE_g(kcal/mol): 0.051, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.10800000000000001, MAE_h(kcal/mol): 0.081)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.064, MAE_g(kcal/mol): 0.051, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.10800000000000001, MAE_h(kcal/mol): 0.081)"""), +) + +entry( + index = 138, + label = "C=CC[O] <=> C=CC=O + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.161643945554385,B_g=-0.18082775606256268,E_g=0.24900835275211575,L_g=-0.10085978172793904,A_g=0.5329756632090459,K_g=0.544770371312851,S_h=0.3043020029864238,B_h=-0.603208788344258,E_h=0.0865800481131396,L_h=-0.08487205122800189,A_h=0.9313787649702029,K_h=0.6384756253159213,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.107, MAE_g(kcal/mol): 0.08900000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.237, MAE_h(kcal/mol): 0.177)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.107, MAE_g(kcal/mol): 0.08900000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.237, MAE_h(kcal/mol): 0.177)"""), +) + +entry( + index = 139, + label = "C[CH]CC <=> C=CCC + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.35790231725306304,B_g=0.11725801791700796,E_g=0.058504391160017544,L_g=-0.0798800088298097,A_g=-0.10335213769766788,K_g=0.5163135305055351,S_h=0.3256776206562159,B_h=0.2120261884365803,E_h=0.17447957879848858,L_h=-0.03394735439945386,A_h=-0.25492403295085453,K_h=0.5904684510637029,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.06, MAE_g(kcal/mol): 0.048, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.20199999999999999, MAE_h(kcal/mol): 0.127)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.06, MAE_g(kcal/mol): 0.048, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.20199999999999999, MAE_h(kcal/mol): 0.127)"""), +) + +entry( + index = 140, + label = "[CH2]CCC <=> C=CCC + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.2599380667252502,B_g=0.0998041956701715,E_g=0.02402924373167993,L_g=-0.054831831334034735,A_g=-0.0570822821655252,K_g=0.4696478302017296,S_h=0.2800894977863814,B_h=0.1369256387016624,E_h=0.08950490114820375,L_h=-0.02790705640222864,A_h=-0.1972553140865696,K_h=0.6052979690835896,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.042, MAE_g(kcal/mol): 0.034, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.125, MAE_h(kcal/mol): 0.079)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.042, MAE_g(kcal/mol): 0.034, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.125, MAE_h(kcal/mol): 0.079)"""), +) + +entry( + index = 141, + label = "CC[CH]CO <=> C=CCC + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.484975819415562,B_g=-0.7060771157654492,E_g=0.6584071426150175,L_g=-0.21149839540769655,A_g=1.971475563431725,K_g=0.5223171762090878,S_h=0.5767531627714597,B_h=-1.731938163364579,E_h=0.9214753152198979,L_h=-0.1456268932195099,A_h=3.3242090964607938,K_h=0.3801649204297293,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.26899999999999996, MAE_g(kcal/mol): 0.20600000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.36700000000000005, MAE_h(kcal/mol): 0.293)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.26899999999999996, MAE_g(kcal/mol): 0.20600000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.36700000000000005, MAE_h(kcal/mol): 0.293)"""), +) + +entry( + index = 142, + label = "CC[CH]COO <=> C=CCC + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.547900477192481,B_g=1.5846692473885415,E_g=-0.1705431224580639,L_g=-0.24622277843300705,A_g=-0.23274206482026777,K_g=0.6027103171503123,S_h=0.48922748548157,B_h=3.7425070632273743,E_h=-0.06296864052932599,L_h=-0.47836374563704603,A_h=-0.8162539105449333,K_h=1.4751888461888347,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.254, MAE_g(kcal/mol): 0.18, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.5920000000000001, MAE_h(kcal/mol): 0.414)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.254, MAE_g(kcal/mol): 0.18, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.5920000000000001, MAE_h(kcal/mol): 0.414)"""), +) + +entry( + index = 143, + label = "[CH2]C(CC)OO <=> C=CCC + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.23365104170334536,B_g=0.8294120839733549,E_g=-0.05853371299495553,L_g=0.0012241866086609358,A_g=-0.10403387035997608,K_g=0.310415605570994,S_h=-0.3492670368638261,B_h=1.172008403388789,E_h=-0.07699913854715253,L_h=0.011875343149884527,A_h=0.09544990318188051,K_h=0.4457358738098016,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.109, MAE_g(kcal/mol): 0.079, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.184, MAE_h(kcal/mol): 0.145)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.109, MAE_g(kcal/mol): 0.079, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.184, MAE_h(kcal/mol): 0.145)"""), +) + +entry( + index = 144, + label = "C[CH]CCO <=> C=CCCO + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.015386632883708411,B_g=-0.2749581766722338,E_g=0.08721046756430632,L_g=0.027635829429052263,A_g=-0.1278138784946831,K_g=0.20369878731419214,S_h=-0.10052991108488668,B_h=-0.9168791175933685,E_h=0.024461740797015227,L_h=0.18850274635758063,A_h=0.044188005251545634,K_h=-0.046929596818247384,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.092, MAE_g(kcal/mol): 0.07400000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.267, MAE_h(kcal/mol): 0.212)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.092, MAE_g(kcal/mol): 0.07400000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.267, MAE_h(kcal/mol): 0.212)"""), +) + +entry( + index = 145, + label = "OCC[CH]COO <=> C=CCCO + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.46263258119281636,B_g=-1.0585475630962502,E_g=0.09860200043771405,L_g=0.19197738379773205,A_g=0.006406820933950049,K_g=-0.9345528536022397,S_h=-0.5345737032131661,B_h=-2.7640520922642344,E_h=-0.04677565718482295,L_h=0.42413301191924,A_h=0.5333275252283017,K_h=-1.1476786108489945,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.19399999999999998, MAE_g(kcal/mol): 0.147, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.478, MAE_h(kcal/mol): 0.33)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.19399999999999998, MAE_g(kcal/mol): 0.147, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.478, MAE_h(kcal/mol): 0.33)"""), +) + +entry( + index = 146, + label = "[CH2]C(CCO)OO <=> C=CCCO + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4590626477891165,B_g=-1.9272142535928343,E_g=0.32706307735703577,L_g=0.2422276784227064,A_g=-0.22803591031272094,K_g=-0.31429341824154267,S_h=-0.5147887950887597,B_h=-4.526418989835709,E_h=0.2896264245999615,L_h=0.5493299166457078,A_h=0.30252070151394106,K_h=-1.2288854327097483,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.32, MAE_g(kcal/mol): 0.243, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.737, MAE_h(kcal/mol): 0.508)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.32, MAE_g(kcal/mol): 0.243, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.737, MAE_h(kcal/mol): 0.508)"""), +) + +entry( + index = 147, + label = "CC[CH]CO <=> C=CCO + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.1987947104208139,B_g=0.3292182322249778,E_g=-0.13599467044238134,L_g=-0.03179219953151185,A_g=-0.5633824060397379,K_g=-0.1419909856871996,S_h=0.3306989848893461,B_h=0.5420141188286802,E_h=-0.06884033797565778,L_h=-0.08443222370393208,A_h=-1.0761479945177768,K_h=-0.08357456003199598,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08, MAE_g(kcal/mol): 0.066, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.17300000000000001, MAE_h(kcal/mol): 0.145)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08, MAE_g(kcal/mol): 0.066, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.17300000000000001, MAE_h(kcal/mol): 0.145)"""), +) + +entry( + index = 148, + label = "[CH2]C(COO)COO <=> C=CCOO + [CH2]OO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6921639050873745,B_g=-2.47388321371792,E_g=0.02392661730939697,L_g=0.3959327371676315,A_g=-0.27174743574652427,K_g=-1.5571213834643034,S_h=-0.5602669610775768,B_h=-4.722501430524759,E_h=0.03204876558721923,L_h=0.5943316028167827,A_h=0.428663235417159,K_h=-2.2349469112670026,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.306, MAE_g(kcal/mol): 0.23199999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.677, MAE_h(kcal/mol): 0.509)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.306, MAE_g(kcal/mol): 0.23199999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.677, MAE_h(kcal/mol): 0.509)"""), +) + +entry( + index = 149, + label = "OOC[CH]COO <=> C=CCOO + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.5044675091905886,B_g=1.1414183990897344,E_g=-0.3193514347683453,L_g=-0.12246264361850055,A_g=-0.42873654000450395,K_g=-0.07866315267988325,S_h=0.5236073369463592,B_h=3.230027362639981,E_h=-0.00012461779848644256,L_h=-0.3791753085005723,A_h=-1.0859488178457988,K_h=0.9936656728372205,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.254, MAE_g(kcal/mol): 0.19699999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.606, MAE_h(kcal/mol): 0.45799999999999996)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.254, MAE_g(kcal/mol): 0.19699999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.606, MAE_h(kcal/mol): 0.45799999999999996)"""), +) + +entry( + index = 150, + label = "[CH2]C(COO)OO <=> C=CCOO + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.08308341929678473,B_g=-0.19113438104326494,E_g=0.029974245765356684,L_g=-0.0077702862585664195,A_g=0.11800572470792661,K_g=0.2122900849510222,S_h=0.11887071883859722,B_h=-0.43361129506294416,E_h=-0.05984586510843043,L_h=0.02024672702467967,A_h=0.3013624890338907,K_h=0.38673301145583827,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.046, MAE_g(kcal/mol): 0.032, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.129, MAE_h(kcal/mol): 0.09300000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.046, MAE_g(kcal/mol): 0.032, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.129, MAE_h(kcal/mol): 0.09300000000000001)"""), +) + +entry( + index = 151, + label = "CCC[CH]O <=> C=CO + C[CH2]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.4678811896467159,B_g=-0.6056058483504385,E_g=-0.020796511429766917,L_g=-0.04677565718482295,A_g=-0.11324825698923832,K_g=-0.06281470089590156,S_h=0.7120221177991259,B_h=-0.6971559474855668,E_h=0.031242415126424603,L_h=-0.09671074208421393,A_h=-0.4185325414460846,K_h=-0.04918004764973784,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.125, MAE_g(kcal/mol): 0.08800000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.223, MAE_h(kcal/mol): 0.16699999999999998)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.125, MAE_g(kcal/mol): 0.08800000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.223, MAE_h(kcal/mol): 0.16699999999999998)"""), +) + +entry( + index = 152, + label = "[CH2]C(O)CC <=> C=CO + C[CH2]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.31052556245201146,B_g=0.7180404244201476,E_g=-0.19792971629014328,L_g=-0.06975664531746986,A_g=-0.899645209108567,K_g=0.4387206248008883,S_h=0.5472627272825799,B_h=1.150339567369617,E_h=-0.1501937690111013,L_h=-0.14313453724978104,A_h=-1.953112764301811,K_h=0.6939158847249194,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.14400000000000002, MAE_g(kcal/mol): 0.11599999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.302, MAE_h(kcal/mol): 0.267)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.14400000000000002, MAE_g(kcal/mol): 0.11599999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.302, MAE_h(kcal/mol): 0.267)"""), +) + +entry( + index = 153, + label = "[CH2]C(C)O <=> C=CO + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.2881969851467347,B_g=1.0066918980084212,E_g=-0.25012258247975927,L_g=-0.06650192163935337,A_g=-1.1995562673130273,K_g=0.3180246217374014,S_h=0.41474269428034993,B_h=1.6987238548385746,E_h=-0.15287671690792706,L_h=-0.11723602654080446,A_h=-2.524448718068478,K_h=0.4777773089382863,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.196, MAE_g(kcal/mol): 0.15, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.439, MAE_h(kcal/mol): 0.35200000000000004)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.196, MAE_g(kcal/mol): 0.15, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.439, MAE_h(kcal/mol): 0.35200000000000004)"""), +) + +entry( + index = 154, + label = "C[CH]O <=> C=CO + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.6624022426253182,B_g=0.3486952610825353,E_g=-0.09684269034143486,L_g=-0.09360995803952187,A_g=-0.4756294845290788,K_g=0.5170172545440468,S_h=0.7096763710040871,B_h=0.7466805266958259,E_h=0.17681066467605852,L_h=-0.10066918980084212,A_h=-0.8946238448754368,K_h=0.6625635127174773,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.147, MAE_g(kcal/mol): 0.115, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.41200000000000003, MAE_h(kcal/mol): 0.29600000000000004)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.147, MAE_g(kcal/mol): 0.115, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.41200000000000003, MAE_h(kcal/mol): 0.29600000000000004)"""), +) + +entry( + index = 155, + label = "[CH2]CO <=> C=CO + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.633498243835198,B_g=1.4675578386462236,E_g=-0.2721579414356561,L_g=-0.15748757545192543,A_g=-1.1367635577933293,K_g=0.9348020891992126,S_h=0.78317155027615,B_h=2.367664866655064,E_h=-0.061341278690267724,L_h=-0.22991250774875208,A_h=-2.303384074012263,K_h=1.341078103641219,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.23800000000000002, MAE_g(kcal/mol): 0.192, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.535, MAE_h(kcal/mol): 0.436)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.23800000000000002, MAE_g(kcal/mol): 0.192, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.535, MAE_h(kcal/mol): 0.436)"""), +) + +entry( + index = 156, + label = "[CH2]C(C)OO <=> C=COO + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3668088246154765,B_g=1.3965330239676859,E_g=-0.16569035877582716,L_g=0.028676754569350787,A_g=-0.5347203123878561,K_g=0.08335464626996109,S_h=-0.6058184316537388,B_h=2.1527284861008886,E_h=-0.06971999302379737,L_h=0.04453253681206698,A_h=-0.6133101604803944,K_h=0.16387973546840648,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.19399999999999998, MAE_g(kcal/mol): 0.139, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.365, MAE_h(kcal/mol): 0.282)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.19399999999999998, MAE_g(kcal/mol): 0.139, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.365, MAE_h(kcal/mol): 0.282)"""), +) + +entry( + index = 157, + label = "CCC(O)C[O] <=> C=O + CC[CH]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.06914088678377214,B_g=-0.2059125858520101,E_g=0.36474896571108295,L_g=-0.07925691983737748,A_g=0.7680121616132112,K_g=0.5890096897755381,S_h=0.02141960042219913,B_h=-0.7413512831958468,E_h=0.33925363023250366,L_h=-0.008759898187723464,A_h=1.4459989595080693,K_h=0.6136473615821812,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.128, MAE_g(kcal/mol): 0.10099999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.242, MAE_h(kcal/mol): 0.204)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.128, MAE_g(kcal/mol): 0.10099999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.242, MAE_h(kcal/mol): 0.204)"""), +) + +entry( + index = 158, + label = "CC(C[O])CO <=> C=O + C[CH]CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.010658486999958089,B_g=-1.031886684678886,E_g=0.44698938225340057,L_g=-0.03575797770687453,A_g=0.5823316418684117,K_g=0.4099119219743166,S_h=0.20737134714017497,B_h=-3.1094046641638395,E_h=0.21780258991936363,L_h=0.16364516078890262,A_h=1.5588073889732377,K_h=-0.002059858904393551,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.243, MAE_g(kcal/mol): 0.205, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.5870000000000001, MAE_h(kcal/mol): 0.462)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.243, MAE_g(kcal/mol): 0.205, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.5870000000000001, MAE_h(kcal/mol): 0.462)"""), +) + +entry( + index = 159, + label = "[CH2]OC <=> C=O + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.009236378005465744,B_g=-0.06604743319781456,E_g=0.06925084366478959,L_g=-0.0377591929413921,A_g=0.1510514326830374,K_g=0.23686178262905483,S_h=0.14945339267891714,B_h=-0.2837473966948953,E_h=-0.031330380631238566,L_h=-0.10044194558007272,A_h=0.3804508083203747,K_h=0.427570997065719,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.044000000000000004, MAE_g(kcal/mol): 0.035, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.21899999999999997, MAE_h(kcal/mol): 0.134)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.044000000000000004, MAE_g(kcal/mol): 0.035, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.21899999999999997, MAE_h(kcal/mol): 0.134)"""), +) + +entry( + index = 160, + label = "[CH2]OC=O <=> C=O + [CH]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.04781658232512146,B_g=0.08864723747626765,E_g=-0.023574755290141136,L_g=0.012967581501324526,A_g=-0.21562544367521816,K_g=-0.06390693924734155,S_h=-0.08627949930502524,B_h=0.15435746957229535,E_h=0.013832575631995124,L_h=0.0028515484477191857,A_h=-0.211564369536307,K_h=-0.1210918478351497,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.038, MAE_g(kcal/mol): 0.025, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.065, MAE_h(kcal/mol): 0.046)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.038, MAE_g(kcal/mol): 0.025, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.065, MAE_h(kcal/mol): 0.046)"""), +) + +entry( + index = 161, + label = "C[O] <=> C=O + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.1634252470268677,B_g=-0.1128230903826375,E_g=0.1141645643310504,L_g=-0.05189964784023609,A_g=0.1319995704320807,K_g=0.31711564485432386,S_h=0.2464646835712454,B_h=-0.3240649197346267,E_h=0.08025386222526902,L_h=-0.02687346172066462,A_h=0.14055421577523824,K_h=0.40430412104242663,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.046, MAE_g(kcal/mol): 0.038, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.07400000000000001, MAE_h(kcal/mol): 0.059000000000000004)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.046, MAE_g(kcal/mol): 0.038, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.07400000000000001, MAE_h(kcal/mol): 0.059000000000000004)"""), +) + +entry( + index = 162, + label = "[CH2]O <=> C=O + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.2529448090925404,B_g=-3.3068872224711785,E_g=0.37093587288299806,L_g=0.2911804818516748,A_g=0.26613230435589985,K_g=-1.0025355279059616,S_h=0.15857248334463092,B_h=-6.279600822612859,E_h=0.2701860480360765,L_h=0.4576771910882966,A_h=1.293606052876619,K_h=-1.9443821879490255,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.381, MAE_g(kcal/mol): 0.29600000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.87, MAE_h(kcal/mol): 0.6970000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.381, MAE_g(kcal/mol): 0.29600000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.87, MAE_h(kcal/mol): 0.6970000000000001)"""), +) + +entry( + index = 163, + label = "C[C](C)C=O <=> CC(C)=C=O + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5173324642696301,B_g=0.15529576829031094,E_g=-0.3676225055350056,L_g=0.2505844013800326,A_g=-1.240130356408466,K_g=-1.0424498757152956,S_h=-0.8037261565676788,B_h=0.7446573200851048,E_h=-0.077035790840825,L_h=0.23134194720197887,A_h=-1.6376538031214836,K_h=-1.3067715567637748,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.257, MAE_g(kcal/mol): 0.195, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.495, MAE_h(kcal/mol): 0.363)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.257, MAE_g(kcal/mol): 0.195, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.495, MAE_h(kcal/mol): 0.363)"""), +) + +entry( + index = 164, + label = "CC(C)[CH]O <=> CC(C)=CO + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.6212123949961817,B_g=0.9728691614074538,E_g=0.1449818128508742,L_g=-0.1944624093087264,A_g=-0.24450012063040033,K_g=1.159077474181137,S_h=0.6733246261397182,B_h=1.1786717903784463,E_h=0.39398283514425547,L_h=-0.2222448479124686,A_h=-0.5438027507598974,K_h=1.60566368120414,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.16, MAE_g(kcal/mol): 0.13699999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.319, MAE_h(kcal/mol): 0.258)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.16, MAE_g(kcal/mol): 0.13699999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.319, MAE_h(kcal/mol): 0.258)"""), +) + +entry( + index = 165, + label = "C[C](C)CO <=> CC(C)=CO + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.37111180389262605,B_g=1.4807966471207246,E_g=-0.2213871842405325,L_g=-0.09989949163371996,A_g=-1.1842649303928672,K_g=0.6447211761577124,S_h=0.36691878149649393,B_h=2.360305086085629,E_h=0.05351234876182534,L_h=-0.1731820876024827,A_h=-2.414440523839887,K_h=1.132482569892383,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.21899999999999997, MAE_g(kcal/mol): 0.16699999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.505, MAE_h(kcal/mol): 0.39299999999999996)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.21899999999999997, MAE_g(kcal/mol): 0.16699999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.505, MAE_h(kcal/mol): 0.39299999999999996)"""), +) + +entry( + index = 166, + label = "CC(C)([CH]O)OO <=> CC(C)=CO + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.04770662544410401,B_g=0.9391490512287693,E_g=0.31995253238457405,L_g=-0.20582462034719617,A_g=1.0727466616649703,K_g=0.9058907599503581,S_h=-0.062294238325752295,B_h=1.189381590589546,E_h=0.06131928731406425,L_h=-0.22255272717931743,A_h=1.938957648485498,K_h=1.4299159330445836,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.18100000000000002, MAE_g(kcal/mol): 0.141, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.455, MAE_h(kcal/mol): 0.354)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.18100000000000002, MAE_g(kcal/mol): 0.141, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.455, MAE_h(kcal/mol): 0.354)"""), +) + +entry( + index = 167, + label = "C[C](C)C(O)OO <=> CC(C)=CO + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.39978855846197675,B_g=0.12152434490048498,E_g=0.12944124033374135,L_g=0.01688204646554572,A_g=0.9275229436758576,K_g=0.3191461819237794,S_h=-0.481772408948587,B_h=-1.120167399218429,E_h=-0.3084950253825558,L_h=0.22575613764629246,A_h=1.965721153325145,K_h=0.16409231877170688,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.237, MAE_g(kcal/mol): 0.195, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.654, MAE_h(kcal/mol): 0.508)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.237, MAE_g(kcal/mol): 0.195, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.654, MAE_h(kcal/mol): 0.508)"""), +) + +entry( + index = 168, + label = "CC(C)([O])CO <=> CC(C)=O + [CH2]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.3776725644600005,B_g=0.7203275275453106,E_g=0.32978267754753404,L_g=-0.23951540869094265,A_g=1.2067254559553648,K_g=0.7518558305623806,S_h=0.26830945060004535,B_h=1.558411544201575,E_h=0.604330348530636,L_h=-0.34139412418297665,A_h=2.1219039071223307,K_h=1.26796410822335,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.158, MAE_g(kcal/mol): 0.127, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.295, MAE_h(kcal/mol): 0.23800000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.158, MAE_g(kcal/mol): 0.127, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.295, MAE_h(kcal/mol): 0.23800000000000002)"""), +) + +entry( + index = 169, + label = "CC(C)(C)[O] <=> CC(C)=O + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.48899291080206614,B_g=0.11391532873407752,E_g=0.42914704569363576,L_g=-0.2579735037844051,A_g=1.367115893066151,K_g=0.9392003644399106,S_h=0.621674213896455,B_h=-0.10299294521967756,E_h=0.4013792680073625,L_h=-0.2461054910932551,A_h=2.2312890123584888,K_h=1.223600171962176,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.201, MAE_g(kcal/mol): 0.151, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.285, MAE_h(kcal/mol): 0.215)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.201, MAE_g(kcal/mol): 0.151, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.285, MAE_h(kcal/mol): 0.215)"""), +) + +entry( + index = 170, + label = "CC(C)([O])C=O <=> CC(C)=O + [CH]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.1364784807188581,B_g=0.1864502179119216,E_g=0.33588894967336974,L_g=-0.14650654826764947,A_g=1.1365216526550908,K_g=0.4812299550022343,S_h=0.19386864215123215,B_h=0.13378820236329783,E_h=0.23163516555135877,L_h=-0.17395911622833934,A_h=2.152208023530739,K_h=0.6694394830104349,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.14300000000000002, MAE_g(kcal/mol): 0.107, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.27399999999999997, MAE_h(kcal/mol): 0.195)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.14300000000000002, MAE_g(kcal/mol): 0.107, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.27399999999999997, MAE_h(kcal/mol): 0.195)"""), +) + +entry( + index = 171, + label = "CC(C)[O] <=> CC(C)=O + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.3404411645474921,B_g=-0.011963308654698485,E_g=0.20740799943384744,L_g=-0.14012904916863742,A_g=0.49416088420988624,K_g=0.630456103460382,S_h=0.4858847962986396,B_h=-0.23713300960223122,E_h=0.12963916271957276,L_h=-0.12744735555795828,A_h=0.7616859757253406,K_h=0.8309661412250681,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.099, MAE_g(kcal/mol): 0.079, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.159, MAE_h(kcal/mol): 0.13)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.099, MAE_g(kcal/mol): 0.079, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.159, MAE_h(kcal/mol): 0.13)"""), +) + +entry( + index = 172, + label = "C[C](C)O <=> CC(C)=O + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.04499435571234026,B_g=-2.1750497329474308,E_g=0.4775134124238445,L_g=0.12057138526500043,A_g=0.10421713182833847,K_g=-0.06312258016275042,S_h=0.22967793306924816,B_h=-4.648485788682547,E_h=0.5324478701801622,L_h=0.3628210550639103,A_h=0.8052142396907814,K_h=-0.8933776668905723,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.332, MAE_g(kcal/mol): 0.245, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.677, MAE_h(kcal/mol): 0.489)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.332, MAE_g(kcal/mol): 0.245, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.677, MAE_h(kcal/mol): 0.489)"""), +) + +entry( + index = 173, + label = "CC(C)[CH]O <=> CC(C)C=O + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.05501509280239715,B_g=-3.2754615458763916,E_g=0.43174935854438207,L_g=0.2080530798024831,A_g=0.4345276024047563,K_g=-0.5484356006800993,S_h=0.5069305433253793,B_h=-6.1868118759516,E_h=0.3578729954181251,L_h=0.38962854265596447,A_h=1.2360692822695547,K_h=-1.442172460048662,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.382, MAE_g(kcal/mol): 0.28800000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.82, MAE_h(kcal/mol): 0.64)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.382, MAE_g(kcal/mol): 0.28800000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.82, MAE_h(kcal/mol): 0.64)"""), +) + +entry( + index = 174, + label = "CC[C](C)O <=> CC=C(C)O + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.685764414612159,B_g=1.0954930751181131,E_g=0.11818165571755454,L_g=-0.1983622133554786,A_g=-0.6481958135978638,K_g=1.098366614942036,S_h=0.6051660208263686,B_h=1.5544604269436813,E_h=0.4946007117339561,L_h=-0.21132246439806865,A_h=-1.1614378818936448,K_h=1.4673012725905166,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.19399999999999998, MAE_g(kcal/mol): 0.157, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.46399999999999997, MAE_h(kcal/mol): 0.34700000000000003)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.19399999999999998, MAE_g(kcal/mol): 0.157, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.46399999999999997, MAE_h(kcal/mol): 0.34700000000000003)"""), +) + +entry( + index = 175, + label = "C[CH]C(C)O <=> CC=C(C)O + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.5194436363851652,B_g=1.3918268694601392,E_g=-0.19257848141396075,L_g=-0.11553536011440126,A_g=-1.1396517585347208,K_g=0.8247352513007459,S_h=0.5135059648102229,B_h=2.396906066546971,E_h=0.07243226275556112,L_h=-0.19272509058865067,A_h=-2.4558576156897924,K_h=1.3870547408239817,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.21899999999999997, MAE_g(kcal/mol): 0.166, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.5, MAE_h(kcal/mol): 0.39299999999999996)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.21899999999999997, MAE_g(kcal/mol): 0.166, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.5, MAE_h(kcal/mol): 0.39299999999999996)"""), +) + +entry( + index = 176, + label = "C[CH]C(C)(O)OO <=> CC=C(C)O + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.6213076909597303,B_g=-0.07858251763380379,E_g=0.0989538624569699,L_g=-0.17021325181501157,A_g=0.8368964823412758,K_g=0.7590909933333286,S_h=0.9693725325910988,B_h=-0.42197785705129803,E_h=-0.0033500196416649565,L_h=-0.19605311885411217,A_h=1.5270371808179295,K_h=1.005526355069636,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.157, MAE_g(kcal/mol): 0.122, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.29100000000000004, MAE_h(kcal/mol): 0.21100000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.157, MAE_g(kcal/mol): 0.122, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.29100000000000004, MAE_h(kcal/mol): 0.21100000000000002)"""), +) + +entry( + index = 177, + label = "C[C](O)C(C)OO <=> CC=C(C)O + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.1708216798899748,B_g=1.9910185664178932,E_g=0.31018103089149,L_g=-0.3300465740619759,A_g=0.7738911895182774,K_g=1.5766350646155334,S_h=-0.23020572609813192,B_h=3.159156487594868,E_h=0.07729235689653238,L_h=-0.32812599387353775,A_h=1.420137101092765,K_h=2.387244521934904,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.259, MAE_g(kcal/mol): 0.204, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.644, MAE_h(kcal/mol): 0.5)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.259, MAE_g(kcal/mol): 0.204, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.644, MAE_h(kcal/mol): 0.5)"""), +) + +entry( + index = 178, + label = "CC=C(C)[O] <=> CC=C=O + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4499875398758097,B_g=0.2547481019412266,E_g=-0.4110481430781636,L_g=0.22217887378385814,A_g=-1.236201230526776,K_g=-0.7009604555687704,S_h=-0.6447138456989778,B_h=0.8316625348048451,E_h=-0.2035448476807677,L_h=0.19474096674063726,A_h=-1.971094379577531,K_h=-0.8847717083362733,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.218, MAE_g(kcal/mol): 0.16899999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.42700000000000005, MAE_h(kcal/mol): 0.318)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.218, MAE_g(kcal/mol): 0.16899999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.42700000000000005, MAE_h(kcal/mol): 0.318)"""), +) + +entry( + index = 179, + label = "C[CH]CC <=> CC=CC + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.39674641808716066,B_g=0.07909564974521854,E_g=0.061231321809250276,L_g=-0.09052383491229879,A_g=-0.0965714633682585,K_g=0.5859382275657841,S_h=0.4373278376413339,B_h=0.0785531957988658,E_h=0.18001407514303353,L_h=-0.09671074208421393,A_h=-0.20779651374677574,K_h=0.8358702181184464,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.068, MAE_g(kcal/mol): 0.054000000000000006, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.13, MAE_h(kcal/mol): 0.09300000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.068, MAE_g(kcal/mol): 0.054000000000000006, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.13, MAE_h(kcal/mol): 0.09300000000000001)"""), +) + +entry( + index = 180, + label = "C[CH]C(C)O <=> CC=CC + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.5045701356128715,B_g=-0.7021773117186969,E_g=0.8906140839476671,L_g=-0.28192944292874006,A_g=2.5455091260126865,K_g=0.9679724149728098,S_h=0.5549010652839252,B_h=-1.7852599201993073,E_h=1.1908989955475868,L_h=-0.18570251112100292,A_h=4.141694524073123,K_h=0.9343549312164086,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.305, MAE_g(kcal/mol): 0.237, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.385, MAE_h(kcal/mol): 0.319)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.305, MAE_g(kcal/mol): 0.237, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.385, MAE_h(kcal/mol): 0.319)"""), +) + +entry( + index = 181, + label = "C[CH]C(C)OO <=> CC=CC + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.6678414430063148,B_g=-0.5037784460695458,E_g=0.13892685393617998,L_g=-0.1506189356177021,A_g=0.3693305024201433,K_g=0.6007750760444052,S_h=1.0803556778313776,B_h=-0.8323882502195605,E_h=0.03954049441387478,L_h=-0.20016550620416473,A_h=0.33662199554681943,K_h=0.8233278032237226,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.15, MAE_g(kcal/mol): 0.09300000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.242, MAE_h(kcal/mol): 0.159)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.15, MAE_g(kcal/mol): 0.09300000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.242, MAE_h(kcal/mol): 0.159)"""), +) + +entry( + index = 182, + label = "C[CH]CC=O <=> CC=CC=O + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.2793271300779938,B_g=0.06672916586012276,E_g=0.17154739530468993,L_g=-0.10689274926642975,A_g=0.1694802059415619,K_g=0.6171293294810672,S_h=0.35033728383906254,B_h=0.0045668757915913955,E_h=0.11600450947340904,L_h=-0.08103822130986016,A_h=0.19173547865949367,K_h=0.6981968726258654,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.07200000000000001, MAE_g(kcal/mol): 0.057999999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.10099999999999999, MAE_h(kcal/mol): 0.077)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.07200000000000001, MAE_g(kcal/mol): 0.057999999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.10099999999999999, MAE_h(kcal/mol): 0.077)"""), +) + +entry( + index = 183, + label = "C[CH]CCO <=> CC=CCO + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.12722744179592338,B_g=0.5336500654126195,E_g=-0.11744127938537037,L_g=-0.02076718959482893,A_g=-0.5644966357673814,K_g=0.1525908290172817,S_h=-0.10667283550439485,B_h=1.434482808836175,E_h=0.060183066210217274,L_h=-0.06940478329821402,A_h=-1.257796761958603,K_h=0.5323452437578792,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.083, MAE_g(kcal/mol): 0.061, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.23600000000000002, MAE_h(kcal/mol): 0.158)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.083, MAE_g(kcal/mol): 0.061, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.23600000000000002, MAE_h(kcal/mol): 0.158)"""), +) + +entry( + index = 184, + label = "CC([CH]CO)OO <=> CC=CCO + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.11422320800092638,B_g=0.21393210770754942,E_g=0.03904935367866351,L_g=-0.049084751686189386,A_g=0.08277554002993587,K_g=0.006919953045364811,S_h=0.03561869899091908,B_h=0.35338675467261316,E_h=0.05060215664423018,L_h=-0.03816969863052391,A_h=0.2239748361738098,K_h=0.4890295630957386,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.063, MAE_g(kcal/mol): 0.048, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.121, MAE_h(kcal/mol): 0.079)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.063, MAE_g(kcal/mol): 0.048, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.121, MAE_h(kcal/mol): 0.079)"""), +) + +entry( + index = 185, + label = "C[CH]C(CO)OO <=> CC=CCO + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6167041628744663,B_g=0.7458595153175622,E_g=0.3043533161975652,L_g=-0.008474010297078095,A_g=0.6212783691247922,K_g=0.675032623024856,S_h=-0.8192007549562009,B_h=-0.2782275612678193,E_h=-0.07934488534219145,L_h=0.23818126520126423,A_h=1.696158194281501,K_h=0.43483548167160513,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.223, MAE_g(kcal/mol): 0.17800000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.5820000000000001, MAE_h(kcal/mol): 0.461)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.223, MAE_g(kcal/mol): 0.17800000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.5820000000000001, MAE_h(kcal/mol): 0.461)"""), +) + +entry( + index = 186, + label = "CC(C)[CH]O <=> CC=CO + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.8216711195497264,B_g=-1.729079284458125,E_g=-0.020415327575573093,L_g=0.006707369742064409,A_g=-0.11721403516460098,K_g=-0.3337411252641622,S_h=1.395396802863839,B_h=-2.5118989727150196,E_h=0.20413128437952743,L_h=-0.06669251356645026,A_h=-0.21820576514976095,K_h=-0.5452615120480623,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.272, MAE_g(kcal/mol): 0.196, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.581, MAE_h(kcal/mol): 0.415)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.272, MAE_g(kcal/mol): 0.196, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.581, MAE_h(kcal/mol): 0.415)"""), +) + +entry( + index = 187, + label = "C[CH]C(C)O <=> CC=CO + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.1918454355405111,B_g=1.3208387070752738,E_g=-0.2119822056841733,L_g=-0.07207307027757079,A_g=-1.0433002089284973,K_g=0.4384567282864465,S_h=0.15001783800147336,B_h=2.30452029511611,E_h=-0.11030141257797067,L_h=-0.10922383514399966,A_h=-2.2332902275930064,K_h=0.7076824862283039,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.204, MAE_g(kcal/mol): 0.155, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.45799999999999996, MAE_h(kcal/mol): 0.36200000000000004)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.204, MAE_g(kcal/mol): 0.155, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.45799999999999996, MAE_h(kcal/mol): 0.36200000000000004)"""), +) + +entry( + index = 188, + label = "CC[CH]O <=> CC=CO + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=1.32999445003466,B_g=-1.3615154225929957,E_g=-0.056554489136641434,L_g=-0.08681462279264349,A_g=-0.2960698978275841,K_g=0.2629655461825973,S_h=1.8216996305684898,B_h=-1.7610913977516718,E_h=0.37180086701366866,L_h=-0.1771332048603764,A_h=-0.5183880503273977,K_h=0.35743316789405527,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.272, MAE_g(kcal/mol): 0.19399999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.589, MAE_h(kcal/mol): 0.419)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.272, MAE_g(kcal/mol): 0.19399999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.589, MAE_h(kcal/mol): 0.419)"""), +) + +entry( + index = 189, + label = "CC([O])C(C)O <=> CC=O + C[CH]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.10654088724717391,B_g=-0.2782495526440228,E_g=0.44491486243153794,L_g=-0.10085245126920453,A_g=0.8952249424916654,K_g=0.7968281948985173,S_h=0.01120094094631084,B_h=-0.9772307843544792,E_h=0.5119445770997751,L_h=-0.019513681151230006,A_h=1.7282656035385962,K_h=0.8817222375027227,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.157, MAE_g(kcal/mol): 0.127, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.314, MAE_h(kcal/mol): 0.252)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.157, MAE_g(kcal/mol): 0.127, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.314, MAE_h(kcal/mol): 0.252)"""), +) + +entry( + index = 190, + label = "CC([O])CCO <=> CC=O + [CH2]CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.15840388279373752,B_g=2.522418180999022,E_g=0.12646507408753574,L_g=-0.31436672282888767,A_g=0.48222689739012575,K_g=1.480166227669558,S_h=-0.26550188490473314,B_h=4.863473482447864,E_h=0.22182701176460226,L_h=-0.4668036122127449,A_h=0.11892936250847319,K_h=2.7363282973303678,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.27, MAE_g(kcal/mol): 0.217, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.645, MAE_h(kcal/mol): 0.5)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.27, MAE_g(kcal/mol): 0.217, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.645, MAE_h(kcal/mol): 0.5)"""), +) + +entry( + index = 191, + label = "C=CC(C)[O] <=> CC=O + [CH]=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.3969003577205851,B_g=0.2607957303971863,E_g=0.29738938039979346,L_g=-0.21304512220067534,A_g=1.009228236730557,K_g=1.1051546197301798,S_h=0.5810341506724058,B_h=0.05343904417448038,E_h=0.14419745376628304,L_h=-0.22396017525634077,A_h=1.716544200022136,K_h=1.4726451770079643,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.17800000000000002, MAE_g(kcal/mol): 0.134, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.34700000000000003, MAE_h(kcal/mol): 0.255)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.17800000000000002, MAE_g(kcal/mol): 0.134, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.34700000000000003, MAE_h(kcal/mol): 0.255)"""), +) + +entry( + index = 192, + label = "C[CH]O <=> CC=O + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.09978220429396802,B_g=-2.9413832195104423,E_g=0.421933874298891,L_g=0.19047463975716025,A_g=0.11721403516460098,K_g=-0.5661313280651741,S_h=0.45949514485445175,B_h=-5.675996189496938,E_h=0.4615330123826418,L_h=0.3953389700101374,A_h=0.8273302336927579,K_h=-1.5321318496384044,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.35700000000000004, MAE_g(kcal/mol): 0.26899999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.77, MAE_h(kcal/mol): 0.583)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.35700000000000004, MAE_g(kcal/mol): 0.26899999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.77, MAE_h(kcal/mol): 0.583)"""), +) + +entry( + index = 193, + label = "CC[C](C)O <=> CCC(C)=O + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.0037825167070002575,B_g=-2.136586815967527,E_g=0.4799397942649628,L_g=0.1251895742677333,A_g=-0.056620463265251914,K_g=-0.1447618990888393,S_h=0.19127365975922037,B_h=-4.601614835534176,E_h=0.571812433584409,L_h=0.34078569610801346,A_h=0.5933419908876256,K_h=-0.9271197684454603,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.32, MAE_g(kcal/mol): 0.239, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.662, MAE_h(kcal/mol): 0.475)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.32, MAE_g(kcal/mol): 0.239, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.662, MAE_h(kcal/mol): 0.475)"""), +) + +entry( + index = 194, + label = "CC[CH]C=O <=> CCC=C=O + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.7296078883031833,B_g=0.36279173322897235,E_g=-0.46008891201194596,L_g=0.3108114503426568,A_g=-1.2803452530259143,K_g=-1.2156906069876543,S_h=-1.1313096964948637,B_h=1.1727194578860352,E_h=-0.19175013957696266,L_h=0.31783402981030456,A_h=-1.6412603888188557,K_h=-1.5609552133824451,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.301, MAE_g(kcal/mol): 0.235, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.555, MAE_h(kcal/mol): 0.424)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.301, MAE_g(kcal/mol): 0.235, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.555, MAE_h(kcal/mol): 0.424)"""), +) + +entry( + index = 195, + label = "CCC[CH]O <=> CCC=CO + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=1.1374746122905754,B_g=-1.9677736817708043,E_g=0.1091505305566547,L_g=-0.039562485790078275,A_g=-0.04566142745717946,K_g=0.08989341546113207,S_h=1.7656216212495908,B_h=-3.13662998790376,E_h=0.504577466071606,L_h=-0.08177859764204432,A_h=-0.13382485465697033,K_h=-0.034555782474417075,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.304, MAE_g(kcal/mol): 0.23600000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6409999999999999, MAE_h(kcal/mol): 0.47)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.304, MAE_g(kcal/mol): 0.23600000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6409999999999999, MAE_h(kcal/mol): 0.47)"""), +) + +entry( + index = 196, + label = "CCC([CH]O)OO <=> CCC=CO + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.2936801682801382,B_g=0.046079263605045766,E_g=0.21946660405209437,L_g=-0.12974178914185572,A_g=0.6337034966797639,K_g=0.49855182899184974,S_h=0.3645803651601895,B_h=0.10572720632764478,E_h=0.17327738356603115,L_h=-0.15362442369884569,A_h=1.1590408218874644,K_h=0.8122148277822258,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.10300000000000001, MAE_g(kcal/mol): 0.07400000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.207, MAE_h(kcal/mol): 0.154)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.10300000000000001, MAE_g(kcal/mol): 0.07400000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.207, MAE_h(kcal/mol): 0.154)"""), +) + +entry( + index = 197, + label = "CC[CH]C(O)OO <=> CCC=CO + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.9327862130472261,B_g=-0.013634653246163716,E_g=0.0985360263091036,L_g=-0.23708169639108975,A_g=0.5648924805390442,K_g=1.0016778642340254,S_h=1.3167703024776283,B_h=-0.1651845571231469,E_h=0.05873896583952143,L_h=-0.2805806385215927,A_h=0.970098248005814,K_h=1.3084502318139746,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.17300000000000001, MAE_g(kcal/mol): 0.13699999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.284, MAE_h(kcal/mol): 0.22699999999999998)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.17300000000000001, MAE_g(kcal/mol): 0.13699999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.284, MAE_h(kcal/mol): 0.22699999999999998)"""), +) + +entry( + index = 198, + label = "CCC([O])CO <=> CCC=O + [CH2]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.2541689957012014,B_g=0.17376852430124243,E_g=0.1955986304125734,L_g=-0.12534351390115775,A_g=0.38822842503767563,K_g=0.7012316825419469,S_h=0.32223230505100253,B_h=0.24552638485322986,E_h=0.26064179076376187,L_h=-0.16281681895190447,A_h=0.7199463436911168,K_h=0.9774213762815762,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.06, MAE_g(kcal/mol): 0.052000000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.11199999999999999, MAE_h(kcal/mol): 0.086)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.06, MAE_g(kcal/mol): 0.052000000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.11199999999999999, MAE_h(kcal/mol): 0.086)"""), +) + +entry( + index = 199, + label = "CCC[O] <=> CCC=O + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.21391011633134593,B_g=-0.19308428306664105,E_g=0.17741176229228725,L_g=-0.08649208260832565,A_g=0.4434487706846386,K_g=0.5916706462961603,S_h=0.36098110992155164,B_h=-0.5223464980440258,E_h=0.08388243929884484,L_h=-0.07460940899970661,A_h=0.6194384239824337,K_h=0.7818667286214097,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.095, MAE_g(kcal/mol): 0.076, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.17800000000000002, MAE_h(kcal/mol): 0.141)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.095, MAE_g(kcal/mol): 0.076, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.17800000000000002, MAE_h(kcal/mol): 0.141)"""), +) + +entry( + index = 200, + label = "CC[CH]O <=> CCC=O + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.07498326239516594,B_g=-3.07989956775749,E_g=0.4456918910573946,L_g=0.1913909470989723,A_g=0.25140541275829614,K_g=-0.5693420689908837,S_h=0.467719919554557,B_h=-5.905813401282142,E_h=0.40742689646332225,L_h=0.39651917386639124,A_h=1.0529690839992982,K_h=-1.5189663457512486,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.366, MAE_g(kcal/mol): 0.275, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7909999999999999, MAE_h(kcal/mol): 0.609)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.366, MAE_g(kcal/mol): 0.275, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7909999999999999, MAE_h(kcal/mol): 0.609)"""), +) + +entry( + index = 201, + label = "CCC[CH]O <=> CCCC=O + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.15650529398150287,B_g=-3.1732163074476323,E_g=0.4342930277252524,L_g=0.1796475522063087,A_g=0.37526817399508555,K_g=-0.5960322692431859,S_h=0.5930634334557147,B_h=-6.025072634433667,E_h=0.3837568452096327,L_h=0.3802089031821363,A_h=1.1092963289151705,K_h=-1.5256077413647027,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.377, MAE_g(kcal/mol): 0.28600000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.799, MAE_h(kcal/mol): 0.617)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.377, MAE_g(kcal/mol): 0.28600000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.799, MAE_h(kcal/mol): 0.617)"""), +) + +entry( + index = 202, + label = "CCC[CH]OO <=> CCCC=O + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.7822699038518071,B_g=-1.5481415715145452,E_g=0.2221275605727166,L_g=-0.10809494449888718,A_g=0.6517364251666257,K_g=0.17185527457153882,S_h=1.267744194461315,B_h=-2.410130214104003,E_h=0.14357436477385083,L_h=-0.14948271451385514,A_h=0.6171953036096777,K_h=0.15661525086252034,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.267, MAE_g(kcal/mol): 0.18100000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.43700000000000006, MAE_h(kcal/mol): 0.324)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.267, MAE_g(kcal/mol): 0.18100000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.43700000000000006, MAE_h(kcal/mol): 0.324)"""), +) + +entry( + index = 203, + label = "COC[O] <=> COC=O + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.743301185219223,B_g=-0.33876981995602684,E_g=-0.3254943591878535,L_g=0.2577022768112287,A_g=-0.16914300483977507,K_g=-0.7595601426923365,S_h=-0.8067169837313533,B_h=-0.4985151766981773,E_h=-0.38488573585474517,L_h=0.30220549178835776,A_h=0.09215119675135702,K_h=-1.0455066770075807,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.141, MAE_g(kcal/mol): 0.121, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.17, MAE_h(kcal/mol): 0.141)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.141, MAE_g(kcal/mol): 0.121, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.17, MAE_h(kcal/mol): 0.141)"""), +) + +entry( + index = 204, + label = "[CH2]CCC <=> C[CH2] + C=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.10161481897759217,B_g=0.06603277228034557,E_g=0.040310192580996926,L_g=-0.04933398728316227,A_g=-0.027797099521211194,K_g=0.138912193018711,S_h=0.16139470995741212,B_h=0.02339149382177872,E_h=0.021060407944208798,L_h=-0.04668769168000898,A_h=-0.18505010029363272,K_h=0.19631701536855403,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.031, MAE_g(kcal/mol): 0.026000000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.052000000000000005, MAE_h(kcal/mol): 0.040999999999999995)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.031, MAE_g(kcal/mol): 0.026000000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.052000000000000005, MAE_h(kcal/mol): 0.040999999999999995)"""), +) + +entry( + index = 205, + label = "CCC[O] <=> C[CH2] + C=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.38216613566424684,B_g=-0.08020987947286204,E_g=0.3697043558156026,L_g=-0.20694618053357414,A_g=1.1281722601564992,K_g=0.8693630840763615,S_h=0.5794727629619579,B_h=-0.547797850770198,E_h=0.18874465149581907,L_h=-0.20007754069935083,A_h=1.9046950843604606,K_h=1.1104398804777518,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.198, MAE_g(kcal/mol): 0.154, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.382, MAE_h(kcal/mol): 0.285)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.198, MAE_g(kcal/mol): 0.154, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.382, MAE_h(kcal/mol): 0.285)"""), +) + +entry( + index = 206, + label = "CCC(C)[O] <=> C[CH2] + CC=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.4454646468366252,B_g=0.0681219530196771,E_g=0.42271823338348224,L_g=-0.24839992467715252,A_g=1.426294686429742,K_g=1.215038196160284,S_h=0.6184781338882146,B_h=-0.26658679279743863,E_h=0.32129400633298694,L_h=-0.2507823237658639,A_h=2.488639427150462,K_h=1.585028439866532,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.215, MAE_g(kcal/mol): 0.163, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.37200000000000005, MAE_h(kcal/mol): 0.276)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.215, MAE_g(kcal/mol): 0.163, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.37200000000000005, MAE_h(kcal/mol): 0.276)"""), +) + +entry( + index = 207, + label = "[CH2]CC(C)O <=> C[CH]O + C=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.047508703058272615,B_g=3.0776564473847343,E_g=-0.11648098929115133,L_g=-0.22499376993790485,A_g=-1.3742704207910197,K_g=0.9600995022919605,S_h=-0.5375278780831684,B_h=5.247882738484867,E_h=0.019704273078326923,L_h=-0.3308675854402396,A_h=-2.843184394303125,K_h=1.666697080627559,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.386, MAE_g(kcal/mol): 0.302, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.767, MAE_h(kcal/mol): 0.629)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.386, MAE_g(kcal/mol): 0.302, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.767, MAE_h(kcal/mol): 0.629)"""), +) + +entry( + index = 208, + label = "COC[O] <=> C[O] + C=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5184466939972736,B_g=-0.2374335584103456,E_g=-0.2183010611133094,L_g=0.1584185437112065,A_g=-0.15112473727038234,K_g=-0.501271429182348,S_h=-0.5609267023636815,B_h=-0.4284286607376551,E_h=-0.2920088236886729,L_h=0.19850882253016852,A_h=0.12595927243485544,K_h=-0.8316552043461107,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.1, MAE_g(kcal/mol): 0.08900000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.10800000000000001, MAE_h(kcal/mol): 0.091)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.1, MAE_g(kcal/mol): 0.08900000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.10800000000000001, MAE_h(kcal/mol): 0.091)"""), +) + +entry( + index = 209, + label = "CC(C)C([O])O <=> O=CO + C[CH]C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.3863444971429099,B_g=-0.25102422890410236,E_g=0.31751882008472115,L_g=-0.1803879285384929,A_g=0.6863141990172462,K_g=0.8092313310772855,S_h=0.7372902090569358,B_h=-0.7399951483299649,E_h=0.18882528654189848,L_h=-0.20146299740017068,A_h=1.0063693578241033,K_h=0.9086616733519979,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.126, MAE_g(kcal/mol): 0.092, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.21100000000000002, MAE_h(kcal/mol): 0.154)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.126, MAE_g(kcal/mol): 0.092, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.21100000000000002, MAE_h(kcal/mol): 0.154)"""), +) + +entry( + index = 210, + label = "CCCC([O])O <=> O=CO + [CH2]CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.04026620982858994,B_g=0.1794276384442738,E_g=0.1788485322042486,L_g=-0.08696123196733342,A_g=0.4592092569638064,K_g=0.5927628846476004,S_h=0.15759020187420839,B_h=0.02352344207899966,E_h=0.07427220789791979,L_h=-0.07276946385734798,A_h=0.7620744900382689,K_h=0.6549838183860077,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.077, MAE_g(kcal/mol): 0.062, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.134, MAE_h(kcal/mol): 0.10300000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.077, MAE_g(kcal/mol): 0.062, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.134, MAE_h(kcal/mol): 0.10300000000000001)"""), +) + +entry( + index = 211, + label = "[O]CO <=> O=CO + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3136043551205,B_g=0.6615152571184443,E_g=-0.04684163131343341,L_g=0.013334104438049357,A_g=-0.2933429671783513,K_g=0.3083117639141934,S_h=-0.25701321369018604,B_h=0.5747739389131457,E_h=-0.11424519937712985,L_h=0.027826421356149177,A_h=-0.06818059668955308,K_h=0.32535508047189804,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.156, MAE_g(kcal/mol): 0.10800000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.153, MAE_h(kcal/mol): 0.10800000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.156, MAE_g(kcal/mol): 0.10800000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.153, MAE_h(kcal/mol): 0.10800000000000001)"""), +) + +entry( + index = 212, + label = "CCCC[O] <=> [CH2]CC + C=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.21695225670616203,B_g=0.06676581815379523,E_g=0.3014431240799701,L_g=-0.13813516439285434,A_g=0.570881465325128,K_g=0.5977842488807306,S_h=0.261411488930884,B_h=-0.09613163584418871,E_h=0.28011881962131946,L_h=-0.1386409660455346,A_h=1.0701516792729584,K_h=0.8045178461110042,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.107, MAE_g(kcal/mol): 0.087, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.18, MAE_h(kcal/mol): 0.146)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.107, MAE_g(kcal/mol): 0.087, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.18, MAE_h(kcal/mol): 0.146)"""), +) + +entry( + index = 213, + label = "[CH2]C(C)CO <=> [CH2]O + C=CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.05817452051696519,B_g=0.5323012610054721,E_g=-0.16559506281227868,L_g=-6.597412861046961e-05,A_g=-1.0703422712000552,K_g=-0.0638116432837931,S_h=0.02845684080731589,B_h=1.2090418809154662,E_h=0.08951956206567276,L_h=-0.10247248264952828,A_h=-2.0999125309188402,K_h=0.16086691692852836,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.153, MAE_g(kcal/mol): 0.115, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.34299999999999997, MAE_h(kcal/mol): 0.266)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.153, MAE_g(kcal/mol): 0.115, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.34299999999999997, MAE_h(kcal/mol): 0.266)"""), +) + +entry( + index = 214, + label = "O=[C]OCO <=> [CH2]O + O=C=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.343923132446378,B_g=0.7458595153175622,E_g=-0.041270482675215985,L_g=-0.12597393335232446,A_g=-0.24201509511940597,K_g=0.5019824836795942,S_h=0.23578420519508383,B_h=1.337090334089653,E_h=0.02330352831696476,L_h=-0.1732480617310932,A_h=-0.36383265836927087,K_h=0.7917115347018385,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.111, MAE_g(kcal/mol): 0.084, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.198, MAE_h(kcal/mol): 0.156)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.111, MAE_g(kcal/mol): 0.084, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.198, MAE_h(kcal/mol): 0.156)"""), +) + +entry( + index = 215, + label = "CC[C](C)O <=> [CH3] + C=C(C)O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.0729160730320379,B_g=0.5949766831854183,E_g=-0.14199831614593406,L_g=-0.01612700921589257,A_g=-0.615399341219726,K_g=-0.038440925603700285,S_h=0.0036798902847173043,B_h=1.040829844334972,E_h=0.034555782474417075,L_h=-0.04750137259953811,A_h=-0.9658685733160094,K_h=-0.0009163073418120778,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.125, MAE_g(kcal/mol): 0.086, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.289, MAE_h(kcal/mol): 0.205)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.125, MAE_g(kcal/mol): 0.086, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.289, MAE_h(kcal/mol): 0.205)"""), +) + +entry( + index = 216, + label = "[CH2]C(C)CO <=> [CH3] + C=CCO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.12290980160130487,B_g=1.1366096181599048,E_g=-0.09486346648312079,L_g=-0.09948165548585365,A_g=-0.4238764458635327,K_g=0.3747257200487328,S_h=-0.1256587236267411,B_h=2.3375146898800794,E_h=-0.02339149382177872,L_h=-0.15811799490309214,A_h=-1.0925022479544386,K_h=0.8601926801995062,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.12300000000000001, MAE_g(kcal/mol): 0.09699999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.326, MAE_h(kcal/mol): 0.267)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.12300000000000001, MAE_g(kcal/mol): 0.09699999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.326, MAE_h(kcal/mol): 0.267)"""), +) + +entry( + index = 217, + label = "CC[CH]O <=> [CH3] + C=CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.4613204290793414,B_g=-0.27606507594114277,E_g=-0.09058980904090926,L_g=-0.037942454409754515,A_g=-0.3955075705610307,K_g=-0.04345495937809597,S_h=0.6191818579267262,B_h=-0.1323807542862745,E_h=0.04706887553420281,L_h=-0.08081097708909077,A_h=-0.8027145532623181,K_h=-0.04833704489527073,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.131, MAE_g(kcal/mol): 0.1, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.298, MAE_h(kcal/mol): 0.228)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.131, MAE_g(kcal/mol): 0.1, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.298, MAE_h(kcal/mol): 0.228)"""), +) + +entry( + index = 218, + label = "[CH2]CC <=> [CH3] + C=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.09588240024721582,B_g=0.1080802835814182,E_g=0.00919972571179326,L_g=-0.03720207807757036,A_g=-0.13831842586121676,K_g=0.064031557045828,S_h=0.12779921757721413,B_h=0.1467264620296844,E_h=0.02031270115329014,L_h=-0.04472312873916389,A_h=-0.2371110182260277,K_h=0.11121771991978274,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.034, MAE_g(kcal/mol): 0.025, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.073, MAE_h(kcal/mol): 0.049)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.034, MAE_g(kcal/mol): 0.025, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.073, MAE_h(kcal/mol): 0.049)"""), +) + +entry( + index = 219, + label = "CC(C)[O] <=> [CH3] + CC=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.4046999658140895,B_g=0.12596660289358996,E_g=0.3158474754932559,L_g=-0.20084723886647296,A_g=0.943408047753512,K_g=0.9986943675290852,S_h=0.5187252514291845,B_h=-0.04937797003556925,E_h=0.24705112027000514,L_h=-0.18282164083834576,A_h=1.507670108841389,K_h=1.240335609253032,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.159, MAE_g(kcal/mol): 0.121, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.253, MAE_h(kcal/mol): 0.19399999999999998)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.159, MAE_g(kcal/mol): 0.121, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.253, MAE_h(kcal/mol): 0.19399999999999998)"""), +) + +entry( + index = 220, + label = "CCC(C)[O] <=> [CH3] + CCC=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.40464132214421356,B_g=0.12075464673336285,E_g=0.2864376750504555,L_g=-0.19051862250956722,A_g=0.7855979321172685,K_g=0.998349835968564,S_h=0.5649437937501857,B_h=-0.10405586173617955,E_h=0.19557663903636988,L_h=-0.18800427516363485,A_h=1.2450417637605788,K_h=1.3015596006035477,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.147, MAE_g(kcal/mol): 0.11599999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.256, MAE_h(kcal/mol): 0.198)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.147, MAE_g(kcal/mol): 0.11599999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.256, MAE_h(kcal/mol): 0.198)"""), +) + +entry( + index = 221, + label = "[CH]=CC=C <=> [CH]=C + C#C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.4396369321427004,B_g=0.2537658204708041,E_g=-0.037092121196552905,L_g=-0.10343277274374733,A_g=-0.12274120105041145,K_g=0.37405131784515916,S_h=0.4797052195854589,B_h=0.5441326214029497,E_h=0.07630274496737535,L_h=-0.17462618797317853,A_h=-0.4241476728367091,K_h=0.7258180411374485,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.069, MAE_g(kcal/mol): 0.051, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.095, MAE_h(kcal/mol): 0.071)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.069, MAE_g(kcal/mol): 0.051, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.095, MAE_h(kcal/mol): 0.071)"""), +) + +entry( + index = 222, + label = "C=CC[O] <=> [CH]=C + C=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.17716985715404887,B_g=0.1430099194512946,E_g=0.23826190024734373,L_g=-0.13763669319890856,A_g=0.6332783300731631,K_g=0.5963621398862381,S_h=0.3196959663288667,B_h=-0.1407887904547421,E_h=0.06874504201210932,L_h=-0.15074355341618856,A_h=1.1296530128208675,K_h=0.7732314482321727,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.126, MAE_g(kcal/mol): 0.098, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.293, MAE_h(kcal/mol): 0.21100000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.126, MAE_g(kcal/mol): 0.098, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.293, MAE_h(kcal/mol): 0.21100000000000002)"""), +) + +entry( + index = 223, + label = "[CH2]C(O)CC <=> [H] + C=C(O)CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.655269706276653,B_g=1.338556425836552,E_g=-0.22168040258991237,L_g=-0.1588290494003383,A_g=-1.0761040117653695,K_g=0.9967517959644436,S_h=0.8903501874332252,B_h=2.0182585510752826,E_h=-0.06318855429136089,L_h=-0.23582818794749083,A_h=-2.310443305773583,K_h=1.4868735974116225,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.20800000000000002, MAE_g(kcal/mol): 0.166, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.457, MAE_h(kcal/mol): 0.382)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.20800000000000002, MAE_g(kcal/mol): 0.166, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.457, MAE_h(kcal/mol): 0.382)"""), +) + +entry( + index = 224, + label = "[CH2]CCCO <=> [H] + C=CCCO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.3377215643569939,B_g=0.3132524931012442,E_g=-0.04327902836846805,L_g=-0.06245550841791122,A_g=-0.27786836878982896,K_g=0.23314524005066506,S_h=0.3953463004688718,B_h=0.6873917764512173,E_h=0.08222575562484861,L_h=-0.08273888773626337,A_h=-0.8170529305469936,K_h=0.5571002029042743,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.045, MAE_g(kcal/mol): 0.036000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.183, MAE_h(kcal/mol): 0.126)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.045, MAE_g(kcal/mol): 0.036000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.183, MAE_h(kcal/mol): 0.126)"""), +) + +entry( + index = 225, + label = "C[CH]CO <=> [H] + C=CCO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.6222020069253388,B_g=-0.5627299952123677,E_g=-0.15177714809775256,L_g=-0.013414739484128819,A_g=-0.39791929148468014,K_g=0.1397551957731781,S_h=1.0925169088719076,B_h=-0.9885196908056041,E_h=-0.05063147847916817,L_h=-0.0095442572723146,A_h=-1.1077935848745986,K_h=0.12693422344654348,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.115, MAE_g(kcal/mol): 0.08800000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.319, MAE_h(kcal/mol): 0.253)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.115, MAE_g(kcal/mol): 0.08800000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.319, MAE_h(kcal/mol): 0.253)"""), +) + +entry( + index = 226, + label = "C[CH]C <=> [H] + C=CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.33090423773391203,B_g=0.1310759326315341,E_g=0.04824907939045677,L_g=-0.07353183156573562,A_g=-0.1527081163570336,K_g=0.5181021624367522,S_h=0.318889615868072,B_h=0.22854904242413568,E_h=0.15594817911768113,L_h=-0.046731674432415965,A_h=-0.27730392346727273,K_h=0.642529368996098,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.061, MAE_g(kcal/mol): 0.046, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.184, MAE_h(kcal/mol): 0.114)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.061, MAE_g(kcal/mol): 0.046, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.184, MAE_h(kcal/mol): 0.114)"""), +) + +entry( + index = 227, + label = "[CH2]CC <=> [H] + C=CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.25853061864822685,B_g=0.1021865947588829,E_g=0.020488632162918057,L_g=-0.05420141188286802,A_g=-0.10349874687235781,K_g=0.47735947279042,S_h=0.28967040735236854,B_h=0.14357436477385083,E_h=0.08828071453954282,L_h=-0.05478784858162775,A_h=-0.14185903742997863,K_h=0.667269667225024,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.040999999999999995, MAE_g(kcal/mol): 0.032, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.086, MAE_h(kcal/mol): 0.057999999999999996)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.040999999999999995, MAE_g(kcal/mol): 0.032, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.086, MAE_h(kcal/mol): 0.057999999999999996)"""), +) + +entry( + index = 228, + label = "CC[CH]CO <=> [H] + CC=CCO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.5233214490557139,B_g=-1.084475395640165,E_g=-0.14552426679722694,L_g=0.04838102764767771,A_g=-0.376382403722729,K_g=-0.12632579537158029,S_h=1.1134013858064886,B_h=-2.3529672968923983,E_h=-0.1110931021212963,L_h=0.07689651212486956,A_h=-0.7895637102926312,K_h=-0.302784598028383,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.163, MAE_g(kcal/mol): 0.12300000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.375, MAE_h(kcal/mol): 0.29100000000000004)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.163, MAE_g(kcal/mol): 0.12300000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.375, MAE_h(kcal/mol): 0.29100000000000004)"""), +) + +entry( + index = 229, + label = "C[CH]CO <=> [H] + CC=CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.28302168128018007,B_g=1.6390905730334449,E_g=-0.25559843515442826,L_g=-0.08388243929884484,A_g=-1.1631312178613136,K_g=0.7224533605783147,S_h=0.23354108482232788,B_h=2.6364141447791787,E_h=0.001304821654740399,L_h=-0.14136789669476735,A_h=-2.304923470346507,K_h=1.1767145578963358,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.237, MAE_g(kcal/mol): 0.18600000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.534, MAE_h(kcal/mol): 0.41700000000000004)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.237, MAE_g(kcal/mol): 0.18600000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.534, MAE_h(kcal/mol): 0.41700000000000004)"""), +) + +entry( + index = 230, + label = "CC[CH]CO <=> [H] + CCC=CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=1.4165744981477997,B_g=0.10402653990124155,E_g=-0.30601733033029604,L_g=-0.1835620171705299,A_g=-1.1908916650888521,K_g=0.5002671563357219,S_h=2.05630363190732,B_h=0.33620415939895304,E_h=0.10849811972928451,L_h=-0.3431534342792559,A_h=-2.3889305274438386,K_h=0.7377007147460676,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.258, MAE_g(kcal/mol): 0.20199999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.606, MAE_h(kcal/mol): 0.486)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.258, MAE_g(kcal/mol): 0.20199999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.606, MAE_h(kcal/mol): 0.486)"""), +) + +entry( + index = 231, + label = "CCCC[O] <=> [H] + CCCC=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.04529490452045463,B_g=-0.05342438325701138,E_g=0.082452999845618,L_g=-0.015789808114105724,A_g=-0.0345044692632756,K_g=0.20675558860647725,S_h=0.04262661754109786,B_h=-0.0991811066777393,E_h=0.08468145930090498,L_h=0.00700791855017877,A_h=-0.12152434490048498,K_h=0.2737779728159799,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.024, MAE_g(kcal/mol): 0.017, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.052000000000000005, MAE_h(kcal/mol): 0.039)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.024, MAE_g(kcal/mol): 0.017, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.052000000000000005, MAE_h(kcal/mol): 0.039)"""), +) + +entry( + index = 232, + label = "[CH2]C(O)CC <=> [OH] + C=CCC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.30628122684473785,B_g=-0.7503384256043397,E_g=0.6217841707774725,L_g=-0.14726158551730265,A_g=2.0628057488048186,K_g=0.6874724114972967,S_h=0.29291780057175054,B_h=-1.6874276179287155,E_h=0.8358775485771808,L_h=-0.04899678618137542,A_h=3.4089491994315746,K_h=0.6328018502554209,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.27, MAE_g(kcal/mol): 0.209, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.38799999999999996, MAE_h(kcal/mol): 0.317)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.27, MAE_g(kcal/mol): 0.209, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.38799999999999996, MAE_h(kcal/mol): 0.317)"""), +) + +entry( + index = 233, + label = "C#CC + [CH2]C=C <=> C=CC + C#C[CH2]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.08671932682909504,B_g=-0.08293681012209479,E_g=-0.2272442207693953,L_g=0.09717989144322171,A_g=0.31968863587013224,K_g=-0.05110795829691045,S_h=0.023398824280513215,B_h=-0.06540235282917886,E_h=-0.07383238037384998,L_h=0.10816824908623215,A_h=0.3764410473926051,K_h=-1.0791974653513272,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.073, MAE_g(kcal/mol): 0.05, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.099, MAE_h(kcal/mol): 0.07200000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.073, MAE_g(kcal/mol): 0.05, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.099, MAE_h(kcal/mol): 0.07200000000000001)"""), +) + +entry( + index = 234, + label = "C#CC + [CH3] <=> C + C#C[CH2]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.16435621528614877,B_g=-0.07848722167025533,E_g=-0.18408247974067915,L_g=0.12278518380281843,A_g=0.192036027467608,K_g=0.3660684482832923,S_h=-0.03629310119449278,B_h=-0.06043230180719015,E_h=-0.020569267208997523,L_h=0.10289764925612908,A_h=0.3621979660714781,K_h=-0.5861801327040224,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.040999999999999995, MAE_g(kcal/mol): 0.032, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.076, MAE_h(kcal/mol): 0.057999999999999996)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.040999999999999995, MAE_g(kcal/mol): 0.032, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.076, MAE_h(kcal/mol): 0.057999999999999996)"""), +) + +entry( + index = 235, + label = "C#CC + [CH]=C=C <=> C=C=C + C#C[CH2]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3771740932660547,B_g=-0.1820592731299581,E_g=-0.2594615869075079,L_g=0.1933481795810829,A_g=0.24360580466479176,K_g=-0.18501344799996025,S_h=-0.2454310888896814,B_h=-0.23233155913113593,E_h=-0.1362439060393542,L_h=0.2004587245535446,A_h=0.4864492416211958,K_h=-1.1395711234886414,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.062, MAE_g(kcal/mol): 0.05, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.127, MAE_h(kcal/mol): 0.096)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.062, MAE_g(kcal/mol): 0.05, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.127, MAE_h(kcal/mol): 0.096)"""), +) + +entry( + index = 236, + label = "C#CC + [CH]=C <=> C=C + C#C[CH2]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3053062758330498,B_g=-0.12501364325810538,E_g=-0.22251607488564495,L_g=0.171459429799876,A_g=0.3035029829843637,K_g=0.22117460093723207,S_h=-0.19390529444490462,B_h=-0.14228420403657943,E_h=-0.08262160039651142,L_h=0.16747166024830984,A_h=0.5449243109462754,K_h=-0.694502321423679,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.069, MAE_g(kcal/mol): 0.053, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.102, MAE_h(kcal/mol): 0.08)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.069, MAE_g(kcal/mol): 0.053, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.102, MAE_h(kcal/mol): 0.08)"""), +) + +entry( + index = 237, + label = "C#CC + [H] <=> [H][H] + C#C[CH2]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.18567318928606497,B_g=0.21088996733273332,E_g=-0.1556622912270358,L_g=0.1299690333626251,A_g=-0.051914308757705085,K_g=1.0887637139998454,S_h=-0.12573202821408608,B_h=0.47134849662813283,E_h=0.03531815018280472,L_h=0.15723100939621806,A_h=-0.04585934984301087,K_h=-0.08750368591368618,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.053, MAE_g(kcal/mol): 0.040999999999999995, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.251, MAE_h(kcal/mol): 0.15)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.053, MAE_g(kcal/mol): 0.040999999999999995, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.251, MAE_h(kcal/mol): 0.15)"""), +) + +entry( + index = 238, + label = "C#CC + [OH] <=> O + C#C[CH2]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.2998963972869913,B_g=-1.9707718393932134,E_g=0.4525458699741489,L_g=0.06079149428518048,A_g=1.5644151899051275,K_g=0.4505226633634279,S_h=1.0806782180156955,B_h=-3.506070447204921,E_h=0.6058111011950043,L_h=0.04249466928387692,A_h=2.412615239614997,K_h=-0.6934613962833804,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.395, MAE_g(kcal/mol): 0.278, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.733, MAE_h(kcal/mol): 0.522)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.395, MAE_g(kcal/mol): 0.278, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.733, MAE_h(kcal/mol): 0.522)"""), +) + +entry( + index = 239, + label = "C#CC + [O] <=> [OH] + C#C[CH2]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.3316959272772376,B_g=0.5033166271692726,E_g=-0.03304570797511078,L_g=-0.060908781624932434,A_g=0.37023947930322093,K_g=1.567552626243492,S_h=0.55446856821859,B_h=0.6933294480261596,E_h=0.09620494043153366,L_h=-0.08913837821147892,A_h=0.2485025510994355,K_h=0.8715768826141793,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.126, MAE_g(kcal/mol): 0.099, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.134, MAE_h(kcal/mol): 0.114)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.126, MAE_g(kcal/mol): 0.099, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.134, MAE_h(kcal/mol): 0.114)"""), +) + +entry( + index = 240, + label = "C#CC=C + [H] <=> [H][H] + C#C[C]=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.2790925553984899,B_g=0.13057013097885384,E_g=-0.11225131460134677,L_g=0.1337002368584839,A_g=0.008474010297078095,K_g=1.0455726511361911,S_h=-0.18589310304809983,B_h=0.25017389569090076,E_h=0.04389478690216577,L_h=0.1419909856871996,A_h=0.09666675933180696,K_h=-0.15267879452209565,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.049, MAE_g(kcal/mol): 0.04, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.16, MAE_h(kcal/mol): 0.10099999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.049, MAE_g(kcal/mol): 0.04, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.16, MAE_h(kcal/mol): 0.10099999999999999)"""), +) + +entry( + index = 241, + label = "C#CC=C + [H] <=> [H][H] + [CH]=CC#C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.19457969664847835,B_g=0.09903449750304937,E_g=-0.1571943571025456,L_g=0.1267509619781811,A_g=0.015899764995123175,K_g=1.0104157710455453,S_h=-0.10276570099890815,B_h=0.2685953384906907,E_h=0.02579588428669361,L_h=0.13823046035640282,A_h=0.018194198579020614,K_h=-0.16623281272217988,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.037000000000000005, MAE_g(kcal/mol): 0.03, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.191, MAE_h(kcal/mol): 0.11599999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.037000000000000005, MAE_g(kcal/mol): 0.03, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.191, MAE_h(kcal/mol): 0.11599999999999999)"""), +) + +entry( + index = 242, + label = "C#CC=C + [OH] <=> O + C#C[C]=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.07578228239722608,B_g=-1.1927389406899453,E_g=0.24735166907811953,L_g=0.10212795108900694,A_g=1.2621290630706903,K_g=0.4168831882308229,S_h=0.08103089085112566,B_h=-1.8821539237518836,E_h=0.34467083923729663,L_h=0.08478408572318792,A_h=1.983768742729476,K_h=-0.525095420069462,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.247, MAE_g(kcal/mol): 0.18100000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.45, MAE_h(kcal/mol): 0.368)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.247, MAE_g(kcal/mol): 0.18100000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.45, MAE_h(kcal/mol): 0.368)"""), +) + +entry( + index = 243, + label = "C#CC=C + [OH] <=> O + [CH]=CC#C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.1391174458632769,B_g=-2.7819750638700786,E_g=0.2830510031151181,L_g=0.20928459686987855,A_g=1.3786320437380453,K_g=0.2674884392217817,S_h=0.8525470117394263,B_h=-5.648851500803097,E_h=0.22101333084507316,L_h=0.3771814237247892,A_h=2.427048912863221,K_h=-1.3544195385380027,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.42700000000000005, MAE_g(kcal/mol): 0.308, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.868, MAE_h(kcal/mol): 0.654)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.42700000000000005, MAE_g(kcal/mol): 0.308, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.868, MAE_h(kcal/mol): 0.654)"""), +) + +entry( + index = 244, + label = "C#C[CH2] + [CH]=O <=> C#CC + [C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.5796120416779135,B_g=0.19153022581492776,E_g=0.1056685626577688,L_g=-0.11406193790876742,A_g=0.2912904387326923,K_g=1.4528089556724164,S_h=0.7786046744845586,B_h=0.15615343196224704,E_h=0.3338950648975866,L_h=-0.10830752780218758,A_h=0.09464355272108589,K_h=0.8443075761218519,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.146, MAE_g(kcal/mol): 0.11, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.155, MAE_h(kcal/mol): 0.12300000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.146, MAE_g(kcal/mol): 0.11, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.155, MAE_h(kcal/mol): 0.12300000000000001)"""), +) + +entry( + index = 245, + label = "C#C[CH2] + [O]O <=> C#CC + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6841223918556318,B_g=-4.914383518358943,E_g=0.24837793330094907,L_g=0.5776768005720063,A_g=0.8060865642801865,K_g=-1.7073151524754049,S_h=-0.19668353830527885,B_h=-8.170302061249165,E_h=0.27808828255186385,L_h=0.7467831531181088,A_h=2.081175878393467,K_h=-3.8725933839297517,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.5870000000000001, MAE_g(kcal/mol): 0.46799999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.185, MAE_h(kcal/mol): 0.9520000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.5870000000000001, MAE_g(kcal/mol): 0.46799999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.185, MAE_h(kcal/mol): 0.9520000000000001)"""), +) + +entry( + index = 246, + label = "C + CC(=O)O[O] <=> CC(=O)OO + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.3871141953100321,B_g=0.09702595180979727,E_g=0.13923473320302884,L_g=-0.12377479573197546,A_g=-0.06656789576796383,K_g=1.1409272583545234,S_h=0.6920392872888881,B_h=-0.24630341347908652,E_h=0.25286417404646094,L_h=-0.07418424239310581,A_h=-0.20090588253634892,K_h=0.24110611823632838,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.324, MAE_g(kcal/mol): 0.252, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.368, MAE_h(kcal/mol): 0.28600000000000003)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.324, MAE_g(kcal/mol): 0.252, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.368, MAE_h(kcal/mol): 0.28600000000000003)"""), +) + +entry( + index = 247, + label = "C + CC(C)O[O] <=> CC(C)OO + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.06738157668749295,B_g=-0.08805347031877343,E_g=-0.11225131460134677,L_g=0.06535837007677188,A_g=0.18711728965676078,K_g=0.38393277621926064,S_h=0.06392160016481055,B_h=-0.11082920560685444,E_h=0.045038338464747245,L_h=0.14347906881030237,A_h=0.055388946197856476,K_h=-0.6544633558158585,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.092, MAE_g(kcal/mol): 0.066, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.24100000000000002, MAE_h(kcal/mol): 0.16)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.092, MAE_g(kcal/mol): 0.066, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.24100000000000002, MAE_h(kcal/mol): 0.16)"""), +) + +entry( + index = 248, + label = "C + CCC(C)O[O] <=> CCC(C)OO + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.07696248625348004,B_g=-0.01944037656388504,E_g=-0.1771332048603764,L_g=0.08039314094122446,A_g=0.21163767412365195,K_g=0.18672144488509795,S_h=0.017519796375446928,B_h=0.035406115687618686,E_h=-0.009844806080428965,L_h=0.16397503143195494,A_h=0.06676581815379523,K_h=-0.9165565774090506,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.094, MAE_g(kcal/mol): 0.073, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.251, MAE_h(kcal/mol): 0.165)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.094, MAE_g(kcal/mol): 0.073, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.251, MAE_h(kcal/mol): 0.165)"""), +) + +entry( + index = 249, + label = "C + CCCCO[O] <=> CCCCOO + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.07791544588896461,B_g=-0.017549118210384913,E_g=0.11475100102981013,L_g=0.0034599765226824056,A_g=-0.018546060598276452,K_g=0.6114482239618323,S_h=0.048886829300357974,B_h=-0.03978239955211317,E_h=0.28667958018869394,L_h=0.09292822537721368,A_h=-0.18548992781770252,K_h=-0.4594365011845758,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.177, MAE_g(kcal/mol): 0.127, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.28800000000000003, MAE_h(kcal/mol): 0.198)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.177, MAE_g(kcal/mol): 0.127, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.28800000000000003, MAE_h(kcal/mol): 0.198)"""), +) + +entry( + index = 250, + label = "C + CCO[O] <=> CCOO + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.04794120012360791,B_g=-0.13027691262947397,E_g=-0.16503061748972248,L_g=0.062272246949548804,A_g=0.09079506188547515,K_g=0.4707400685531696,S_h=0.0924737369356749,B_h=-0.18821685846693526,E_h=-0.022944335838974428,L_h=0.13773931962119154,A_h=-0.013180164804624927,K_h=-0.6080542215677602,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.138, MAE_g(kcal/mol): 0.099, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.259, MAE_h(kcal/mol): 0.183)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.138, MAE_g(kcal/mol): 0.099, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.259, MAE_h(kcal/mol): 0.183)"""), +) + +entry( + index = 251, + label = "C + CO[O] <=> COO + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.14259941376216279,B_g=-0.18500611754122576,E_g=-0.07815002056846848,L_g=0.08184457177065478,A_g=0.14309788495610856,K_g=0.3990335212123236,S_h=0.013795923338322642,B_h=-0.3150924382436028,E_h=0.06298330144679498,L_h=0.12752066014530325,A_h=0.14465194220782185,K_h=-0.6764180797256758,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.086, MAE_g(kcal/mol): 0.063, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.179, MAE_h(kcal/mol): 0.12300000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.086, MAE_g(kcal/mol): 0.063, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.179, MAE_h(kcal/mol): 0.12300000000000001)"""), +) + +entry( + index = 252, + label = "C + [CH2] <=> [CH3] + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.12383343940185143,B_g=-0.15358044094643872,E_g=-0.13989447448913353,L_g=0.12897942143346805,A_g=0.20144100602396717,K_g=0.7883468541427047,S_h=-0.033808075683498424,B_h=-0.17401775989821533,E_h=0.024095217860290393,L_h=0.21355092385335558,A_h=0.2645122729755761,K_h=-0.3426476326265756,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.034, MAE_g(kcal/mol): 0.026000000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.27899999999999997, MAE_h(kcal/mol): 0.175)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.034, MAE_g(kcal/mol): 0.026000000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.27899999999999997, MAE_h(kcal/mol): 0.175)"""), +) + +entry( + index = 253, + label = "C + [H] <=> [H][H] + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.006546099649905484,B_g=0.11719937424713199,E_g=-0.08371383874795142,L_g=0.08794351343775599,A_g=-0.025297413092747842,K_g=1.3960492136912093,S_h=0.031938808706201784,B_h=0.32301666413559366,E_h=0.13573810438667394,L_h=0.20455645098612826,A_h=-0.18110631349447354,K_h=0.06521176090208194,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.049, MAE_g(kcal/mol): 0.034, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.45399999999999996, MAE_h(kcal/mol): 0.276)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.049, MAE_g(kcal/mol): 0.034, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.45399999999999996, MAE_h(kcal/mol): 0.276)"""), +) + +entry( + index = 254, + label = "C + [OH] <=> O + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.1879383010350244,B_g=-1.0994735142109449,E_g=0.40533771572399074,L_g=0.003196080008240527,A_g=0.9283146332191831,K_g=1.1410518761530097,S_h=0.3216971815633843,B_h=-1.7895115862653153,E_h=0.5660067102666877,L_h=0.1135194839624147,A_h=1.3860724593535594,K_h=0.00944163085003165,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.255, MAE_g(kcal/mol): 0.20199999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.392, MAE_h(kcal/mol): 0.311)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.255, MAE_g(kcal/mol): 0.20199999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.392, MAE_h(kcal/mol): 0.311)"""), +) + +entry( + index = 255, + label = "C + [O]O <=> OO + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.007411093780576084,B_g=-1.508996921872333,E_g=0.25627283735800194,L_g=0.09658612428572748,A_g=0.2895457895538821,K_g=0.30349565252562916,S_h=0.11963308654698489,B_h=-1.9065276990440847,E_h=0.42326801778856954,L_h=0.16154131913210204,A_h=0.2773698975958832,K_h=-0.8547314884423061,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.29600000000000004, MAE_g(kcal/mol): 0.239, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.423, MAE_h(kcal/mol): 0.314)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.29600000000000004, MAE_g(kcal/mol): 0.239, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.423, MAE_h(kcal/mol): 0.314)"""), +) + +entry( + index = 256, + label = "C + [O] <=> [OH] + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.5981874241111279,B_g=0.2002021584978372,E_g=0.03747330505074673,L_g=-0.11073390964330597,A_g=0.2966636649850783,K_g=1.9381293066485001,S_h=0.819098128533918,B_h=0.2074739735624579,E_h=0.23188440114833164,L_h=-0.020217405189741685,A_h=-0.08320070663653667,K_h=0.9833297260215803,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.157, MAE_g(kcal/mol): 0.124, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.319, MAE_h(kcal/mol): 0.214)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.157, MAE_g(kcal/mol): 0.124, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.319, MAE_h(kcal/mol): 0.214)"""), +) + +entry( + index = 257, + label = "C1CO1 + CCO[O] <=> CCOO + [CH]1CO1", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5037564546933424,B_g=-0.08600094187311437,E_g=-0.33832999243195705,L_g=0.2195912218505808,A_g=0.1443220715647695,K_g=-0.5094082383776393,S_h=-0.4313022005615777,B_h=0.030963857694513732,E_h=-0.17351195824553503,L_h=0.19582587463334275,A_h=0.2906306974465876,K_h=-1.4767502338992826,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.131, MAE_g(kcal/mol): 0.10400000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.161, MAE_h(kcal/mol): 0.134)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.131, MAE_g(kcal/mol): 0.10400000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.161, MAE_h(kcal/mol): 0.134)"""), +) + +entry( + index = 258, + label = "C1CO1 + CO[O] <=> COO + [CH]1CO1", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3538339126554174,B_g=-0.04712751920407878,E_g=-0.21081666274538838,L_g=0.16846127217746687,A_g=-0.003973108634097169,K_g=-0.14772340441757592,S_h=-0.31878698944578915,B_h=0.11335821387025577,E_h=0.005138651572882132,L_h=0.1508021970860645,A_h=0.07845789983531734,K_h=-1.1109676735066356,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.10300000000000001, MAE_g(kcal/mol): 0.08199999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.156, MAE_h(kcal/mol): 0.13)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.10300000000000001, MAE_g(kcal/mol): 0.08199999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.156, MAE_h(kcal/mol): 0.13)"""), +) + +entry( + index = 259, + label = "C1CO1 + C[O] <=> CO + [CH]1CO1", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4102784449110414,B_g=0.008730576352785476,E_g=-0.17921505514097344,L_g=0.15896099765755925,A_g=0.721383113603078,K_g=0.1943817742626469,S_h=-0.35581313651373153,B_h=0.04270725258717732,E_h=-0.16930427493193398,L_h=0.1788558626629831,A_h=1.735984576586021,K_h=-0.7974659448084185,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.111, MAE_g(kcal/mol): 0.08199999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.192, MAE_h(kcal/mol): 0.146)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.111, MAE_g(kcal/mol): 0.08199999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.192, MAE_h(kcal/mol): 0.146)"""), +) + +entry( + index = 260, + label = "C1CO1 + [CH3] <=> C + [CH]1CO1", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.2438916925554371,B_g=-0.05230282307063339,E_g=-0.23776342905339795,L_g=0.16034645435837913,A_g=-0.005065346985537166,K_g=0.2411720923649389,S_h=-0.2101495910005492,B_h=0.11539608139844583,E_h=-0.011288906451124799,L_h=0.15613877104477805,A_h=0.05993383061324438,K_h=-0.8325128680180468,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.063, MAE_g(kcal/mol): 0.052000000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.18100000000000002, MAE_h(kcal/mol): 0.126)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.063, MAE_g(kcal/mol): 0.052000000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.18100000000000002, MAE_h(kcal/mol): 0.126)"""), +) + +entry( + index = 261, + label = "C1CO1 + [H] <=> [H][H] + [CH]1CO1", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.15119071139899282,B_g=0.2845903994493624,E_g=-0.19630968490981954,L_g=0.15234159342030879,A_g=-0.35731588055430336,K_g=1.0132966413282025,S_h=-0.23562293510292492,B_h=0.7778056544824987,E_h=0.1453849880812715,L_h=0.21121983797578567,A_h=-0.5098260745255055,K_h=-0.3036056094066466,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.106, MAE_g(kcal/mol): 0.071, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.484, MAE_h(kcal/mol): 0.28600000000000003)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.106, MAE_g(kcal/mol): 0.071, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.484, MAE_h(kcal/mol): 0.28600000000000003)"""), +) + +entry( + index = 262, + label = "C1CO1 + [OH] <=> O + [CH]1CO1", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.009822814704225474,B_g=-0.8826385448445347,E_g=0.5983193723683488,L_g=0.023288867399495768,A_g=1.0645805306347411,K_g=0.8185630050462998,S_h=-0.08204249415648619,B_h=-1.25536304965875,E_h=0.9475497569385024,L_h=0.08605958554299034,A_h=1.8617312657175762,K_h=-0.31451333200357756,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.251, MAE_g(kcal/mol): 0.187, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.4, MAE_h(kcal/mol): 0.318)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.251, MAE_g(kcal/mol): 0.187, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.4, MAE_h(kcal/mol): 0.318)"""), +) + +entry( + index = 263, + label = "C1CO1 + [O]O <=> OO + [CH]1CO1", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.34058044326344755,B_g=-2.7721889014595256,E_g=0.20328095116632583,L_g=0.16945088410662393,A_g=0.1884147808527667,K_g=-0.5273678622771559,S_h=0.6330437553936592,B_h=-3.233978479897875,E_h=0.48248346344583315,L_h=0.11699412140256608,A_h=0.08366252553680995,K_h=-1.684260859755413,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.47, MAE_g(kcal/mol): 0.381, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6859999999999999, MAE_h(kcal/mol): 0.529)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.47, MAE_g(kcal/mol): 0.381, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6859999999999999, MAE_h(kcal/mol): 0.529)"""), +) + +entry( + index = 264, + label = "C=C(C)C + C=[C]CO <=> C=CCO + [CH2]C(=C)C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-1.0627185941161787,B_g=-1.6316428269591963,E_g=2.865307718763836,L_g=-0.34109357537486235,A_g=-0.6129143157087317,K_g=0.6384682948571868,S_h=-0.6765280366066933,B_h=-4.1754806083804175,E_h=2.7873776119574027,L_h=-0.09984817842257848,A_h=0.7972313701289147,K_h=-1.190077984169323,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 1.2229999999999999, MAE_g(kcal/mol): 0.69, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.46, MAE_h(kcal/mol): 0.88)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 1.2229999999999999, MAE_g(kcal/mol): 0.69, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.46, MAE_h(kcal/mol): 0.88)"""), +) + +entry( + index = 265, + label = "C=C(C)C + C=[C]C <=> C=CC + [CH2]C(=C)C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.19889000638436236,B_g=-0.15062626607643662,E_g=-0.2551512771716239,L_g=0.1418810288061821,A_g=0.3648222702984279,K_g=-0.1775730323844462,S_h=-0.11992630489636473,B_h=-0.08187389360559279,E_h=-0.061913054471558475,L_h=0.13613394915833676,A_h=0.5644966357673814,K_h=-1.1596492499624276,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.07200000000000001, MAE_g(kcal/mol): 0.055, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.10300000000000001, MAE_h(kcal/mol): 0.078)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.07200000000000001, MAE_g(kcal/mol): 0.055, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.10300000000000001, MAE_h(kcal/mol): 0.078)"""), +) + +entry( + index = 266, + label = "C=C(C)C + CO[O] <=> COO + [CH2]C(=C)C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.03339756999436661,B_g=-0.3359769151781837,E_g=-0.1267363010607121,L_g=0.024813602816271065,A_g=0.04349161167176845,K_g=0.258222739381378,S_h=0.2857779337643508,B_h=-0.6086626496427235,E_h=-0.06822457944196006,L_h=0.02042265803430759,A_h=0.26450494251684165,K_h=-0.682355751300618,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.326, MAE_g(kcal/mol): 0.235, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.313, MAE_h(kcal/mol): 0.23600000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.326, MAE_g(kcal/mol): 0.235, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.313, MAE_h(kcal/mol): 0.23600000000000002)"""), +) + +entry( + index = 267, + label = "C=C(C)C + [CH2]C=C <=> C=CC + [CH2]C(=C)C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.03283312467181037,B_g=-0.1462939649643491,E_g=-0.24145064979684974,L_g=0.06739623760496194,A_g=0.5306005945790689,K_g=-0.1384063913660307,S_h=0.12055672434753144,B_h=-0.13051881776771238,E_h=-0.09094900151889959,L_h=0.14832450203380468,A_h=0.3770861277612408,K_h=-1.3571757910221736,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.122, MAE_g(kcal/mol): 0.079, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.18899999999999997, MAE_h(kcal/mol): 0.114)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.122, MAE_g(kcal/mol): 0.079, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.18899999999999997, MAE_h(kcal/mol): 0.114)"""), +) + +entry( + index = 268, + label = "C=C(C)C + [CH3] <=> C + [CH2]C(=C)C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.08304676700311224,B_g=-0.10175409769354761,E_g=-0.18568051974479946,L_g=0.10513343917015054,A_g=0.2535165848738312,K_g=0.3702761315968934,S_h=0.01837746004738303,B_h=-0.06538769191170987,E_h=-0.010225989934622788,L_h=0.13188228309232872,A_h=0.3035469657367706,K_h=-0.6750399534835905,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.049, MAE_g(kcal/mol): 0.037000000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.153, MAE_h(kcal/mol): 0.095)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.049, MAE_g(kcal/mol): 0.037000000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.153, MAE_h(kcal/mol): 0.095)"""), +) + +entry( + index = 269, + label = "C=C(C)C + [CH]=CC <=> C=CC + [CH2]C(=C)C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.2130891049530823,B_g=-0.1835913390054679,E_g=-0.23969133970057055,L_g=0.15110274589417888,A_g=0.3703494361842383,K_g=0.016354253436661963,S_h=-0.12279984472028742,B_h=-0.16043441986319307,E_h=-0.0594573507955021,L_h=0.1664673874016838,A_h=0.5718490858780815,K_h=-0.8947851149675956,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.07200000000000001, MAE_g(kcal/mol): 0.055, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.11699999999999999, MAE_h(kcal/mol): 0.085)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.07200000000000001, MAE_g(kcal/mol): 0.055, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.11699999999999999, MAE_h(kcal/mol): 0.085)"""), +) + +entry( + index = 270, + label = "C=C(C)C + [H] <=> [H][H] + [CH2]C(=C)C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.0065900824023124634,B_g=0.11933253773887052,E_g=-0.10360137329464075,L_g=0.08835401912688778,A_g=-0.03893939679764606,K_g=1.2543807681883277,S_h=0.06325452841997134,B_h=0.34214916143262986,E_h=0.13862630512806562,L_h=0.14121395706134293,A_h=-0.09323610464406254,K_h=0.05192896967517407,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.047, MAE_g(kcal/mol): 0.032, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.336, MAE_h(kcal/mol): 0.203)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.047, MAE_g(kcal/mol): 0.032, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.336, MAE_h(kcal/mol): 0.203)"""), +) + +entry( + index = 271, + label = "C=C(C)C + [OH] <=> O + [CH2]C(=C)C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.37695417950401977,B_g=-1.976980737941332,E_g=0.7748954623649034,L_g=-0.049597883797604145,A_g=1.843353805670193,K_g=0.8096051844727449,S_h=0.8791052637345074,B_h=-3.679061942880306,E_h=1.0007908787271513,L_h=0.03237130577153709,A_h=2.9072672645600948,K_h=-0.43063512881673854,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.424, MAE_g(kcal/mol): 0.325, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6729999999999999, MAE_h(kcal/mol): 0.541)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.424, MAE_g(kcal/mol): 0.325, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6729999999999999, MAE_h(kcal/mol): 0.541)"""), +) + +entry( + index = 272, + label = "C=C(C)C + [O]OC=O <=> O=COO + [CH2]C(=C)C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.6724083187979061,B_g=0.8837674354896473,E_g=1.0301420355000757,L_g=-0.3376849120633214,A_g=-1.4120809269435532,K_g=1.45516203292619,S_h=1.0134285895854236,B_h=0.4162381078621872,E_h=1.1262736713442645,L_h=-0.2704426140917839,A_h=-1.6601143286839808,K_h=0.48188969628833894,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.847, MAE_g(kcal/mol): 0.606, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8740000000000001, MAE_h(kcal/mol): 0.5870000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.847, MAE_g(kcal/mol): 0.606, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8740000000000001, MAE_h(kcal/mol): 0.5870000000000001)"""), +) + +entry( + index = 273, + label = "C=C(C)C + [O]O <=> OO + [CH2]C(=C)C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.4798958115125559,B_g=-2.622215046210459,E_g=0.36357609231356347,L_g=0.041468405061047396,A_g=0.6201788003146177,K_g=-0.13554751245957702,S_h=0.9561044022816599,B_h=-3.469931285643852,E_h=0.4552141569535057,L_h=0.01612700921589257,A_h=0.6784486167951315,K_h=-1.20759778054477,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.47200000000000003, MAE_g(kcal/mol): 0.387, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.642, MAE_h(kcal/mol): 0.525)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.47200000000000003, MAE_g(kcal/mol): 0.387, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.642, MAE_h(kcal/mol): 0.525)"""), +) + +entry( + index = 274, + label = "C=C(C)C + [O][O] <=> [O]O + [CH2]C(=C)C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.47774798710334837,B_g=0.24474935622737323,E_g=-0.12421462325604525,L_g=-0.03396934577565735,A_g=0.12946323170994484,K_g=0.9890548142932223,S_h=0.46708950010339023,B_h=0.5690855029351762,E_h=0.17896581954400054,L_h=0.1343306563096506,A_h=-0.2686466517018322,K_h=-0.25641211607395736,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.091, MAE_g(kcal/mol): 0.075, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.568, MAE_h(kcal/mol): 0.34700000000000003)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.091, MAE_g(kcal/mol): 0.075, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.568, MAE_h(kcal/mol): 0.34700000000000003)"""), +) + +entry( + index = 275, + label = "C=C(C)C + [O] <=> [OH] + [CH2]C(=C)C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.7081809574222496,B_g=0.19621438894627105,E_g=0.14524570936531608,L_g=-0.15913692866718718,A_g=0.6352428930140082,K_g=1.9212839124766266,S_h=0.9352419167232826,B_h=0.16873982960937775,E_h=0.2888933787265119,L_h=-0.09879992282354547,A_h=0.6258085926227112,K_h=1.143566223498942,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.207, MAE_g(kcal/mol): 0.168, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.282, MAE_h(kcal/mol): 0.228)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.207, MAE_g(kcal/mol): 0.168, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.282, MAE_h(kcal/mol): 0.228)"""), +) + +entry( + index = 276, + label = "C=C(C)C=O + [CH3] <=> C + C=C(C)[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.35966162734934226,B_g=-0.08532653966954068,E_g=-0.2524390074398602,L_g=0.19583320509207724,A_g=-0.15993594866924732,K_g=0.15492924535358613,S_h=-0.3770348145500992,B_h=0.11837224764465144,E_h=0.045287574061720126,L_h=0.18903786984519888,A_h=-0.16524320079302285,K_h=-0.8969036175418652,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.09300000000000001, MAE_g(kcal/mol): 0.07400000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.235, MAE_h(kcal/mol): 0.16699999999999998)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.09300000000000001, MAE_g(kcal/mol): 0.07400000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.235, MAE_h(kcal/mol): 0.16699999999999998)"""), +) + +entry( + index = 277, + label = "C=C(C)C=O + [H] <=> [H][H] + C=C(C)[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3138022775063314,B_g=0.17319674851995168,E_g=-0.3080038846473446,L_g=0.23064555362220174,A_g=-0.4523845998819901,K_g=0.7686425810643778,S_h=-0.4586448116412501,B_h=0.6847014980956571,E_h=0.11274978579529255,L_h=0.27575719667429394,A_h=-0.6170413639762532,K_h=-0.5944855424502071,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.13699999999999998, MAE_g(kcal/mol): 0.10300000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.506, MAE_h(kcal/mol): 0.314)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.13699999999999998, MAE_g(kcal/mol): 0.10300000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.506, MAE_h(kcal/mol): 0.314)"""), +) + +entry( + index = 278, + label = "C=C(C)C=O + [OH] <=> O + C=C(C)[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4483381866605479,B_g=-1.6127449043416635,E_g=0.21866758405003425,L_g=0.2898023556095895,A_g=1.2803159311909766,K_g=-0.17112222869808916,S_h=-0.7496933452357041,B_h=-2.1689068085279226,E_h=0.7724544196063161,L_h=0.3671680170934668,A_h=2.262098930419578,K_h=-1.4675431777287549,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.263, MAE_g(kcal/mol): 0.182, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.494, MAE_h(kcal/mol): 0.364)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.263, MAE_g(kcal/mol): 0.182, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.494, MAE_h(kcal/mol): 0.364)"""), +) + +entry( + index = 279, + label = "C=C(C)C=O + [O]O <=> OO + C=C(C)[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.25812011295909504,B_g=-2.0428669010469878,E_g=-0.18667746213269099,L_g=0.33714245811696864,A_g=0.3562163117441288,K_g=-0.9199505798031227,S_h=-0.28613712624234117,B_h=-2.2231961859156044,E_h=0.13243206749741596,L_h=0.32676252854892146,A_h=0.47101129552634596,K_h=-2.0522059054747364,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.336, MAE_g(kcal/mol): 0.271, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.491, MAE_h(kcal/mol): 0.39799999999999996)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.336, MAE_g(kcal/mol): 0.271, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.491, MAE_h(kcal/mol): 0.39799999999999996)"""), +) + +entry( + index = 280, + label = "C=C(C)C=O + [O][O] <=> [O]O + C=C(C)[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.22527965782855017,B_g=0.3040161150957784,E_g=-0.3630556297434142,L_g=0.2139394381662839,A_g=-0.3947598637701121,K_g=0.27661486034623006,S_h=-0.46797648561026434,B_h=0.9549828420952821,E_h=0.08128012644809854,L_h=0.3418046298721085,A_h=-0.6737497927463191,K_h=-1.0603508559449364,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.134, MAE_g(kcal/mol): 0.10099999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6729999999999999, MAE_h(kcal/mol): 0.41)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.134, MAE_g(kcal/mol): 0.10099999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6729999999999999, MAE_h(kcal/mol): 0.41)"""), +) + +entry( + index = 281, + label = "C=C(C)C=O + [O] <=> [OH] + C=C(C)[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.17217781475585667,B_g=0.34643014933357585,E_g=-0.14024633650838939,L_g=0.05918612382232572,A_g=0.12698553665768497,K_g=1.0612964851216864,S_h=0.0989538624569699,B_h=0.7591349760857357,E_h=0.22047087689872039,L_h=0.115000236626783,A_h=0.15657859856884784,K_h=0.10897459954702678,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.057, MAE_g(kcal/mol): 0.044000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.315, MAE_h(kcal/mol): 0.185)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.057, MAE_g(kcal/mol): 0.044000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.315, MAE_h(kcal/mol): 0.185)"""), +) + +entry( + index = 282, + label = "C=C(C)CO + [CH]=O <=> C=O + C=C(C)C[O]", + degeneracy = 1.0, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.26363261792743653,B_g=-1.6215561157405287,E_g=-0.1452310484478471,L_g=0.3193660956858143,A_g=0.6637730384086691,K_g=-0.15012046442375632,S_h=-0.011208271405045335,B_h=-3.604709099936307,E_h=0.04379216047988282,L_h=0.5285334052159409,A_h=1.284142430650384,K_h=-1.7485709742331517,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.23, MAE_g(kcal/mol): 0.162, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.547, MAE_h(kcal/mol): 0.39799999999999996)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.23, MAE_g(kcal/mol): 0.162, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.547, MAE_h(kcal/mol): 0.39799999999999996)"""), +) + +entry( + index = 283, + label = "C=C(C)CO + [O][O] <=> [O]O + [CH2]C(=C)CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.2554151736860658,B_g=-1.3488630508172543,E_g=-0.2680455540856035,L_g=0.20797244475640367,A_g=0.2887541000105564,K_g=0.09017197289304295,S_h=0.5742168240493238,B_h=-2.9222140699197334,E_h=-0.10297828430220854,L_h=0.4947839732023185,A_h=0.3618974172633637,K_h=-1.7589875560948713,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.212, MAE_g(kcal/mol): 0.156, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.601, MAE_h(kcal/mol): 0.47600000000000003)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.212, MAE_g(kcal/mol): 0.156, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.601, MAE_h(kcal/mol): 0.47600000000000003)"""), +) + +entry( + index = 284, + label = "C=C(O)CC + [CH3] <=> C + C=C(O)[CH]C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.05458259573706185,B_g=0.01774704059621632,E_g=-0.17629020210590926,L_g=0.08539251379815116,A_g=0.147562134325417,K_g=0.32495190524150075,S_h=0.07150862495501455,B_h=0.07275480293987897,E_h=0.0073377891932311185,L_h=0.0809429253463117,A_h=0.1641143101479104,K_h=-0.6785145909237419,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.05, MAE_g(kcal/mol): 0.036000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.11699999999999999, MAE_h(kcal/mol): 0.08)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.05, MAE_g(kcal/mol): 0.036000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.11699999999999999, MAE_h(kcal/mol): 0.08)"""), +) + +entry( + index = 285, + label = "C=C(O)CC + [H] <=> [H][H] + C=C(O)[CH]C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.11401795515636047,B_g=0.43382387836624464,E_g=-0.1482218756115217,L_g=0.04988377168824951,A_g=-0.08183724131192029,K_g=1.311081866499659,S_h=0.17963289128883972,B_h=0.7618692371937029,E_h=0.11299902139226543,L_h=0.09132285491435892,A_h=-0.27375598143977636,K_h=0.10099906044389445,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.069, MAE_g(kcal/mol): 0.055, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.37, MAE_h(kcal/mol): 0.22399999999999998)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.069, MAE_g(kcal/mol): 0.055, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.37, MAE_h(kcal/mol): 0.22399999999999998)"""), +) + +entry( + index = 286, + label = "C=C(O)CC + [OH] <=> O + C=C(O)[CH]C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.0692361827473206,B_g=-0.8827485017255523,E_g=2.585262203729862,L_g=-0.5342731544050517,A_g=0.24844390742955952,K_g=2.4782008539125386,S_h=0.48289396913496496,B_h=-3.510893889052219,E_h=2.7828547189182182,L_h=-0.36023340313063296,A_h=1.9418385187681553,K_h=0.9443096941778548,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.812, MAE_g(kcal/mol): 0.561, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.047, MAE_h(kcal/mol): 0.81)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.812, MAE_g(kcal/mol): 0.561, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.047, MAE_h(kcal/mol): 0.81)"""), +) + +entry( + index = 287, + label = "C=C(O)CC + [O][O] <=> [O]O + C=C(O)[CH]C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.5597245071312241,B_g=0.8352104768323416,E_g=-0.2863790313805795,L_g=-0.04898945572264093,A_g=-0.15396162480063258,K_g=0.9436719442679535,S_h=0.5654715867790694,B_h=1.4522884931022673,E_h=0.09021595564544993,L_h=0.04736209388358267,A_h=-0.6785439127586798,K_h=-0.20797244475640367,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.114, MAE_g(kcal/mol): 0.09, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.608, MAE_h(kcal/mol): 0.38)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.114, MAE_g(kcal/mol): 0.09, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.608, MAE_h(kcal/mol): 0.38)"""), +) + +entry( + index = 288, + label = "C=C(O)CC + [O] <=> [OH] + C=C(O)[CH]C", + degeneracy = 1.0, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.06944876605062099,B_g=-2.2981061437234254,E_g=0.10459098522379781,L_g=0.2595642133297909,A_g=0.45601317695556587,K_g=3.131571971376957,S_h=0.4568268578750949,B_h=-4.560065795427048,E_h=0.31246080355791855,L_h=0.4452300721571213,A_h=1.0599843330082115,K_h=1.437818167560371,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.34700000000000003, MAE_g(kcal/mol): 0.248, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7020000000000001, MAE_h(kcal/mol): 0.522)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.34700000000000003, MAE_g(kcal/mol): 0.248, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7020000000000001, MAE_h(kcal/mol): 0.522)"""), +) + +entry( + index = 289, + label = "C=C + CC(=O)O[O] <=> CC(=O)OO + [CH]=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.2701860480360765,B_g=-0.18758643901576857,E_g=-0.10267040503535968,L_g=-0.012241866086609359,A_g=0.5744147464351553,K_g=0.5465223509503957,S_h=0.5473067100349868,B_h=-0.41542442694265813,E_h=0.007931556350725346,L_h=-0.00221379853781798,A_h=0.5320593558672339,K_h=-0.21160102182997947,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.161, MAE_g(kcal/mol): 0.10300000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.121, MAE_h(kcal/mol): 0.095)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.161, MAE_g(kcal/mol): 0.10300000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.121, MAE_h(kcal/mol): 0.095)"""), +) + +entry( + index = 290, + label = "C=C + CC(C)(C)O[O] <=> CC(C)(C)OO + [CH]=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.08013657488551708,B_g=-0.06153187061736465,E_g=-0.25941760415510096,L_g=0.10190803732697204,A_g=0.4421439490298983,K_g=0.011977969572167482,S_h=0.05952332492411257,B_h=-0.022460525562497648,E_h=-0.11535942910477336,L_h=0.1356134865881875,A_h=0.3604753082688714,K_h=-0.8909879373431264,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.10800000000000001, MAE_g(kcal/mol): 0.07200000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.111, MAE_h(kcal/mol): 0.079)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.10800000000000001, MAE_g(kcal/mol): 0.07200000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.111, MAE_h(kcal/mol): 0.079)"""), +) + +entry( + index = 291, + label = "C=C + CC(C)O[O] <=> CC(C)OO + [CH]=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.13227079740525707,B_g=-0.04695891865318536,E_g=-0.2369570785926033,L_g=0.11576993479390514,A_g=0.36311427341329017,K_g=0.07230764495707467,S_h=0.001297491196005902,B_h=0.002946844411267642,E_h=-0.09391783730637072,L_h=0.13813516439285434,A_h=0.3396861272978389,K_h=-0.8000462662829613,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08900000000000001, MAE_g(kcal/mol): 0.06, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.10400000000000001, MAE_h(kcal/mol): 0.075)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08900000000000001, MAE_g(kcal/mol): 0.06, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.10400000000000001, MAE_h(kcal/mol): 0.075)"""), +) + +entry( + index = 292, + label = "C=C + CCC(C)O[O] <=> CCC(C)OO + [CH]=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.09632955823002011,B_g=-0.007073892678789241,E_g=-0.26275296287929695,L_g=0.08666068315921907,A_g=0.28711940771276373,K_g=-0.21300113944826835,S_h=0.0702990992638226,B_h=0.04659239571646053,E_h=-0.1326299898832474,L_h=0.0777028625856642,A_h=0.22991250774875208,K_h=-1.102750229265265,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08, MAE_g(kcal/mol): 0.054000000000000006, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.07400000000000001, MAE_h(kcal/mol): 0.055)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08, MAE_g(kcal/mol): 0.054000000000000006, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.07400000000000001, MAE_h(kcal/mol): 0.055)"""), +) + +entry( + index = 293, + label = "C=C + CCCCO[O] <=> CCCCOO + [CH]=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.03990701735059961,B_g=-0.16915033529850956,E_g=-0.23067487545713972,L_g=0.09710658685587675,A_g=0.535072174407112,K_g=0.1534631536066868,S_h=0.07446279982501668,B_h=-0.15052363965415366,E_h=-0.0915647600525973,L_h=0.1662108213459764,A_h=0.43765037782565186,K_h=-0.8332019311390896,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.136, MAE_g(kcal/mol): 0.085, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.134, MAE_h(kcal/mol): 0.098)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.136, MAE_g(kcal/mol): 0.085, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.134, MAE_h(kcal/mol): 0.098)"""), +) + +entry( + index = 294, + label = "C=C + CCCO[O] <=> CCCOO + [CH]=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.19579655279840477,B_g=-0.05784464987391285,E_g=-0.24285809787387308,L_g=0.13048216547403987,A_g=0.3208028655977757,K_g=-0.023230223729619793,S_h=-0.06038831905478317,B_h=-0.020605919502670007,E_h=-0.11590188305112609,L_h=0.14589812019268625,A_h=0.3479695456678201,K_h=-0.921981116872578,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.077, MAE_g(kcal/mol): 0.053, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.10800000000000001, MAE_h(kcal/mol): 0.078)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.077, MAE_g(kcal/mol): 0.053, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.10800000000000001, MAE_h(kcal/mol): 0.078)"""), +) + +entry( + index = 295, + label = "C=C + CCO[O] <=> CCOO + [CH]=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.16524320079302285,B_g=-0.09363927987445987,E_g=-0.226767740951653,L_g=0.1239140744479309,A_g=0.3289909880042084,K_g=0.05562352087736036,S_h=-0.030648647968930378,B_h=-0.07228565358087119,E_h=-0.09230513638478147,L_h=0.14423410605995554,A_h=0.33854257573525753,K_h=-0.8648401910371769,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.079, MAE_g(kcal/mol): 0.054000000000000006, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.109, MAE_h(kcal/mol): 0.079)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.079, MAE_g(kcal/mol): 0.054000000000000006, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.109, MAE_h(kcal/mol): 0.079)"""), +) + +entry( + index = 296, + label = "C=C + CO[O] <=> COO + [CH]=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.17209717970977717,B_g=-0.21103657650742327,E_g=-0.21624120220891588,L_g=0.12914802198436148,A_g=0.377635912166328,K_g=0.1332604093344141,S_h=-0.015819129949043713,B_h=-0.277809725119953,E_h=-0.09126421124448295,L_h=0.13696962145406938,A_h=0.44105904113719274,K_h=-0.8130285087017549,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.094, MAE_g(kcal/mol): 0.061, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.084, MAE_h(kcal/mol): 0.067)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.094, MAE_g(kcal/mol): 0.061, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.084, MAE_h(kcal/mol): 0.067)"""), +) + +entry( + index = 297, + label = "C=C + C[O] <=> CO + [CH]=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.07676456386764863,B_g=-0.18521137038579166,E_g=-0.16272152298835602,L_g=0.08326668076514714,A_g=0.7286989114201058,K_g=0.4803502999540946,S_h=0.15805202077448166,B_h=-0.3983737799262189,E_h=-0.20014351482796128,L_h=0.11765386268867079,A_h=1.1943589720702692,K_h=-0.4771175676521816,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.113, MAE_g(kcal/mol): 0.073, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.129, MAE_h(kcal/mol): 0.09699999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.113, MAE_g(kcal/mol): 0.073, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.129, MAE_h(kcal/mol): 0.09699999999999999)"""), +) + +entry( + index = 298, + label = "C=C + [CH3] <=> C + [CH]=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.10327883311032292,B_g=-0.07809870735732702,E_g=-0.16452481583704218,L_g=0.11105644982762382,A_g=0.21028886971650457,K_g=0.5887311323436272,S_h=0.004720815425015825,B_h=-0.05123990655413139,E_h=0.007191180018541186,L_h=0.13522497227525918,A_h=0.2867015715648974,K_h=-0.43360396460420975,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.039, MAE_g(kcal/mol): 0.031, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.152, MAE_h(kcal/mol): 0.095)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.039, MAE_g(kcal/mol): 0.031, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.152, MAE_h(kcal/mol): 0.095)"""), +) + +entry( + index = 299, + label = "C=C + [H] <=> [H][H] + [CH]=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.0308172485198238,B_g=0.17326272264856216,E_g=-0.10514810008761956,L_g=0.08578102811107947,A_g=-0.03747330505074673,K_g=1.2408194195295088,S_h=0.025400039515030795,B_h=0.41400964840690024,E_h=0.09018663381051194,L_h=0.15388098975455308,A_h=-0.1534484926892178,K_h=-0.029453783195207427,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.037000000000000005, MAE_g(kcal/mol): 0.024, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.33799999999999997, MAE_h(kcal/mol): 0.203)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.037000000000000005, MAE_g(kcal/mol): 0.024, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.33799999999999997, MAE_h(kcal/mol): 0.203)"""), +) + +entry( + index = 300, + label = "C=C + [OH] <=> O + [CH]=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.18285829313201823,B_g=-1.1929148716995732,E_g=0.25125880358360625,L_g=0.05560152950115688,A_g=1.1813254164403342,K_g=0.7022945990584488,S_h=0.33716444949317215,B_h=-1.8233123314900792,E_h=0.39102132981551885,L_h=0.11994829627256823,A_h=1.6846347131508723,K_h=-0.36175080808867377,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.257, MAE_g(kcal/mol): 0.185, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.377, MAE_h(kcal/mol): 0.302)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.257, MAE_g(kcal/mol): 0.185, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.377, MAE_h(kcal/mol): 0.302)"""), +) + +entry( + index = 301, + label = "C=C + [O][O] <=> [O]O + [CH]=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.41325461115724704,B_g=0.4457651956447396,E_g=-0.1059031373372727,L_g=-0.037348687252260294,A_g=0.003137436338364554,K_g=1.227360697292973,S_h=0.4472972615202494,B_h=0.832989347835789,E_h=0.17543986889270766,L_h=0.09435766483044052,A_h=-0.43152211432361265,K_h=0.16454680721324566,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.076, MAE_g(kcal/mol): 0.061, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.501, MAE_h(kcal/mol): 0.31)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.076, MAE_g(kcal/mol): 0.061, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.501, MAE_h(kcal/mol): 0.31)"""), +) + +entry( + index = 302, + label = "C=C=C + [CH2]C=C <=> C=CC + [CH]=C=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.01219788333420238,B_g=-0.12952187537982082,E_g=-0.22583677269237196,L_g=0.07883175323077668,A_g=0.3600721330384741,K_g=0.08390443067504832,S_h=0.12608389023334188,B_h=-0.12078396856830084,E_h=-0.026118424471011467,L_h=0.08789220022661451,A_h=0.37256323472205627,K_h=-0.9090795094998642,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08199999999999999, MAE_g(kcal/mol): 0.054000000000000006, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.102, MAE_h(kcal/mol): 0.068)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08199999999999999, MAE_g(kcal/mol): 0.054000000000000006, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.102, MAE_h(kcal/mol): 0.068)"""), +) + +entry( + index = 303, + label = "C=C=C + [CH3] <=> C + [CH]=C=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.10000211805600293,B_g=-0.10422446228707298,E_g=-0.16500862611351896,L_g=0.10630631256767002,A_g=0.22768404829346509,K_g=0.5578992229063344,S_h=0.06140725281887821,B_h=-0.14368432165486827,E_h=-0.0012461779848644257,L_h=0.08193986773420324,A_h=0.3633121957991216,K_h=-0.32460004322224495,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.05, MAE_g(kcal/mol): 0.036000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.059000000000000004, MAE_h(kcal/mol): 0.047)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.05, MAE_g(kcal/mol): 0.036000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.059000000000000004, MAE_h(kcal/mol): 0.047)"""), +) + +entry( + index = 304, + label = "C=C=C + [OH] <=> O + [CH]=C=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.25081164560080194,B_g=-1.3828543879691153,E_g=0.5959662951145753,L_g=-0.022489847397435637,A_g=1.8738705053819027,K_g=0.9063379179331623,S_h=0.3794098831800762,B_h=-2.2397263703618946,E_h=0.7909198451585131,L_h=0.006326185887870585,A_h=2.730178042452126,K_h=0.0013707957833508683,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.349, MAE_g(kcal/mol): 0.251, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.536, MAE_h(kcal/mol): 0.449)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.349, MAE_g(kcal/mol): 0.251, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.536, MAE_h(kcal/mol): 0.449)"""), +) + +entry( + index = 305, + label = "C=C=C + [O]O <=> OO + [CH]=C=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.4129980451015397,B_g=-1.9054867739037862,E_g=0.09698196905739032,L_g=0.07166989504717348,A_g=0.8246472857959319,K_g=0.047787260490183475,S_h=0.787745756526476,B_h=-2.473780587295637,E_h=0.18693402818839838,L_h=0.020789180971032422,A_h=0.8622672000213687,K_h=-0.8623405046087136,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.34600000000000003, MAE_g(kcal/mol): 0.261, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.456, MAE_h(kcal/mol): 0.36200000000000004)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.34600000000000003, MAE_g(kcal/mol): 0.261, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.456, MAE_h(kcal/mol): 0.36200000000000004)"""), +) + +entry( + index = 306, + label = "C=C=CC + [CH3] <=> C + [CH2]C=C=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.10720062853327861,B_g=-0.085729714899938,E_g=-0.1974605669311355,L_g=0.11030874303670517,A_g=0.22183434222333678,K_g=0.3696310512282576,S_h=0.01265237177574117,B_h=-0.04722281516762725,E_h=-0.013495374530208281,L_h=0.11961109517078139,A_h=0.2727223867582123,K_h=-0.6244891100505018,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.04, MAE_g(kcal/mol): 0.031, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.138, MAE_h(kcal/mol): 0.086)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.04, MAE_g(kcal/mol): 0.031, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.138, MAE_h(kcal/mol): 0.086)"""), +) + +entry( + index = 307, + label = "C=C=CC + [H] <=> [H][H] + [CH2]C=C=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.01929376738919511,B_g=0.17692062155707597,E_g=-0.10392391347895862,L_g=0.07651532827067574,A_g=-0.03335358724195963,K_g=1.331497194075232,S_h=0.07990933066474767,B_h=0.41598154180647984,E_h=0.1311345763014101,L_h=0.15333853580820034,A_h=-0.20624245649506245,K_h=0.11015480340328075,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.039, MAE_g(kcal/mol): 0.025, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.375, MAE_h(kcal/mol): 0.22699999999999998)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.039, MAE_g(kcal/mol): 0.025, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.375, MAE_h(kcal/mol): 0.22699999999999998)"""), +) + +entry( + index = 308, + label = "C=C=CC + [O] <=> [OH] + [CH2]C=C=C", + degeneracy = 1.0, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.807464690522272,B_g=0.32863912598495254,E_g=0.18426574120904157,L_g=-0.20976107668762084,A_g=0.7585265480107726,K_g=2.297805594915311,S_h=1.0674100877062567,B_h=0.3324143122332183,E_h=0.3163606076046707,L_h=-0.14940940992651014,A_h=0.6177157661798269,K_h=1.5967351824655232,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.242, MAE_g(kcal/mol): 0.195, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.311, MAE_h(kcal/mol): 0.255)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.242, MAE_g(kcal/mol): 0.195, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.311, MAE_h(kcal/mol): 0.255)"""), +) + +entry( + index = 309, + label = "C=C=O + [H] <=> [H][H] + [CH]=C=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.05428204692894749,B_g=0.014213759486188951,E_g=-0.06707369742064409,L_g=0.08943159656085879,A_g=0.04218679001702806,K_g=1.1873730448962938,S_h=0.05993383061324438,B_h=0.03728271312364982,E_h=0.14685107982817083,L_h=0.10107236503123943,A_h=0.09404978556359166,K_h=0.05713359537666667,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.038, MAE_g(kcal/mol): 0.027000000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.203, MAE_h(kcal/mol): 0.13)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.038, MAE_g(kcal/mol): 0.027000000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.203, MAE_h(kcal/mol): 0.13)"""), +) + +entry( + index = 310, + label = "C=C=O + [OH] <=> O + [CH]=C=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.003914464964221196,B_g=-1.390038237528922,E_g=0.3851569628279215,L_g=0.08618420334147679,A_g=1.297117342610443,K_g=0.5331589246774083,S_h=0.16719310281639896,B_h=-2.3108758028389187,E_h=0.5751697836848085,L_h=0.08269490498385638,A_h=2.1202838757420066,K_h=-0.4184519064000052,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.248, MAE_g(kcal/mol): 0.174, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.45799999999999996, MAE_h(kcal/mol): 0.375)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.248, MAE_g(kcal/mol): 0.174, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.45799999999999996, MAE_h(kcal/mol): 0.375)"""), +) + +entry( + index = 311, + label = "C=C=O + [O] <=> [OH] + [CH]=C=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.30933069767828847,B_g=0.3242775030379271,E_g=0.027159349611309985,L_g=-0.04302979277149517,A_g=0.2803460638420888,K_g=1.3534445875263148,S_h=0.48886829300357976,B_h=0.40979463463456467,E_h=0.2449912613656116,L_h=-0.07004253320811522,A_h=0.21058208806588444,K_h=0.6374127087994192,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.111, MAE_g(kcal/mol): 0.08800000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.11699999999999999, MAE_h(kcal/mol): 0.10099999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.111, MAE_g(kcal/mol): 0.08800000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.11699999999999999, MAE_h(kcal/mol): 0.10099999999999999)"""), +) + +entry( + index = 312, + label = "C=CC + CC(=O)O[O] <=> CC(=O)OO + [CH2]C=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.776750068424731,B_g=0.3149971422800544,E_g=0.5164234873865525,L_g=-0.2536778549659901,A_g=-0.1645101549195732,K_g=1.1461025622210779,S_h=1.1725655182526107,B_h=-0.18958765425028615,E_h=0.5814446563615375,L_h=-0.23356307619853134,A_h=-0.23236821142480843,K_h=0.39434935808098026,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.684, MAE_g(kcal/mol): 0.518, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.723, MAE_h(kcal/mol): 0.545)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.684, MAE_g(kcal/mol): 0.518, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.723, MAE_h(kcal/mol): 0.545)"""), +) + +entry( + index = 313, + label = "C=CC + CC(C)O[O] <=> CC(C)OO + [CH2]C=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.02811230924679455,B_g=-0.07838459524797238,E_g=0.028464171266050386,L_g=-0.00700791855017877,A_g=0.4610565325648996,K_g=0.09732650061791165,S_h=0.15492924535358613,B_h=-0.17343865365819008,E_h=0.09884390557595246,L_h=0.035823951835484986,A_h=0.5467276037949615,K_h=-0.8058153373070102,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.17, MAE_g(kcal/mol): 0.11199999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.14800000000000002, MAE_h(kcal/mol): 0.11800000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.17, MAE_g(kcal/mol): 0.11199999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.14800000000000002, MAE_h(kcal/mol): 0.11800000000000001)"""), +) + +entry( + index = 314, + label = "C=CC + CCO[O] <=> CCOO + [CH2]C=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.0928622512486032,B_g=0.0075943552489385,E_g=0.11252987203325764,L_g=-0.04485507699638483,A_g=0.25319404468951334,K_g=0.4868230950166552,S_h=0.16410697968917587,B_h=-0.2262106260878313,E_h=0.14059086806891072,L_h=-0.01037259910931272,A_h=0.369073936364436,K_h=-0.39946601827765893,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.249, MAE_g(kcal/mol): 0.183, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.25, MAE_h(kcal/mol): 0.215)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.249, MAE_g(kcal/mol): 0.183, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.25, MAE_h(kcal/mol): 0.215)"""), +) + +entry( + index = 315, + label = "C=CC + CO[O] <=> COO + [CH2]C=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.08980544995631812,B_g=-0.08924100463376189,E_g=0.2607664085622483,L_g=-0.03158694668694594,A_g=0.24687518926037727,K_g=0.3030118422491524,S_h=0.16497930427858096,B_h=-0.35170074916367894,E_h=0.2874126260621436,L_h=-0.015826460407778208,A_h=0.4105130195905453,K_h=-0.6290120030896861,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.262, MAE_g(kcal/mol): 0.18, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.265, MAE_h(kcal/mol): 0.18600000000000003)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.262, MAE_g(kcal/mol): 0.18, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.265, MAE_h(kcal/mol): 0.18600000000000003)"""), +) + +entry( + index = 316, + label = "C=CC + C[CH2] <=> CC + [CH2]C=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.0561879661999166,B_g=-0.10773575202089687,E_g=-0.2118062746745454,L_g=0.09570646923758788,A_g=0.31493849861017836,K_g=0.10519208284002651,S_h=0.02499686428463348,B_h=-0.019762916748202894,E_h=-0.030699961180071855,L_h=0.12700752803388848,A_h=0.35082109411553936,K_h=-0.9927640264128775,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.062, MAE_g(kcal/mol): 0.045, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.162, MAE_h(kcal/mol): 0.1)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.062, MAE_g(kcal/mol): 0.045, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.162, MAE_h(kcal/mol): 0.1)"""), +) + +entry( + index = 317, + label = "C=CC + [CH3] <=> C + C=[C]C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.06400956566962451,B_g=-0.11145962505802114,E_g=-0.188803295165695,L_g=0.09459223950994443,A_g=0.24883975220122231,K_g=0.42320204365995895,S_h=0.091132262987262,B_h=-0.1379665638419609,E_h=-0.02959306191116286,L_h=0.07441148661387521,A_h=0.3598595497351737,K_h=-0.5366775448699667,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.053, MAE_g(kcal/mol): 0.038, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.063, MAE_h(kcal/mol): 0.049)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.053, MAE_g(kcal/mol): 0.038, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.063, MAE_h(kcal/mol): 0.049)"""), +) + +entry( + index = 318, + label = "C=CC + [CH3] <=> C + [CH2]C=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.08982744133252162,B_g=-0.08817075765852538,E_g=-0.18676542763750495,L_g=0.10505280412407109,A_g=0.22928941875631986,K_g=0.4109161948209427,S_h=0.027481889795627833,B_h=-0.06500650805751604,E_h=-0.01620764426197203,L_h=0.12320301995068472,A_h=0.27418847850511163,K_h=-0.6206406192148911,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.043, MAE_g(kcal/mol): 0.033, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.145, MAE_h(kcal/mol): 0.09)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.043, MAE_g(kcal/mol): 0.033, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.145, MAE_h(kcal/mol): 0.09)"""), +) + +entry( + index = 319, + label = "C=CC + [CH3] <=> C + [CH]=CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.07850921304645882,B_g=-0.10440039329670088,E_g=-0.17181129181913182,L_g=0.11240525423477121,A_g=0.23670051253689595,K_g=0.5596292111676756,S_h=0.020642571796342487,B_h=-0.07194845247908435,E_h=0.017607761880260885,L_h=0.1310832630902686,A_h=0.3736481426147618,K_h=-0.4049858537047349,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.043, MAE_g(kcal/mol): 0.034, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.136, MAE_h(kcal/mol): 0.08900000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.043, MAE_g(kcal/mol): 0.034, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.136, MAE_h(kcal/mol): 0.08900000000000001)"""), +) + +entry( + index = 320, + label = "C=CC + [H] <=> [H][H] + C=[C]C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.02435178391599778,B_g=0.1380105465943679,E_g=-0.09378588904914978,L_g=0.07422822514551279,A_g=-0.041343787262560945,K_g=1.2121060126664855,S_h=0.09977487383523351,B_h=0.332055119755228,E_h=0.13968922164456762,L_h=0.1115475905628351,A_h=-0.08155868388000942,K_h=-0.006678047907126423,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.044000000000000004, MAE_g(kcal/mol): 0.03, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.301, MAE_h(kcal/mol): 0.18100000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.044000000000000004, MAE_g(kcal/mol): 0.03, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.301, MAE_h(kcal/mol): 0.18100000000000002)"""), +) + +entry( + index = 321, + label = "C=CC + [H] <=> [H][H] + [CH2]C=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.015437946094849886,B_g=0.14782603083985887,E_g=-0.09391050684763623,L_g=0.08105288222732915,A_g=-0.04632116874328415,K_g=1.2920080128724987,S_h=0.07521050661593534,B_h=0.37319365417322303,E_h=0.14281932752419768,L_h=0.13961591705722265,A_h=-0.12439788472440767,K_h=0.07825997744948593,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.047, MAE_g(kcal/mol): 0.032, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.349, MAE_h(kcal/mol): 0.21100000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.047, MAE_g(kcal/mol): 0.032, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.349, MAE_h(kcal/mol): 0.21100000000000002)"""), +) + +entry( + index = 322, + label = "C=CC + [H] <=> [H][H] + [CH]=CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.02702007089535455,B_g=0.14427075835362801,E_g=-0.09810352924376829,L_g=0.09042120849001584,A_g=-0.038807448540425116,K_g=1.2441694391711735,S_h=0.02853747585339535,B_h=0.37079659416704264,E_h=0.12382610894311695,L_h=0.14579549377040332,A_h=-0.07972606919638525,K_h=0.019433046105150547,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.042, MAE_g(kcal/mol): 0.027999999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.318, MAE_h(kcal/mol): 0.192)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.042, MAE_g(kcal/mol): 0.027999999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.318, MAE_h(kcal/mol): 0.192)"""), +) + +entry( + index = 323, + label = "C=CC + [OH] <=> O + C=[C]C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.260451198836665,B_g=-1.368325418757343,E_g=0.30743943932478834,L_g=0.020627910878873494,A_g=1.2618211838038416,K_g=0.6256399920718176,S_h=0.49052497667757605,B_h=-2.198184660713502,E_h=0.4866838163006997,L_h=0.039980321937944575,A_h=1.9357908903121956,K_h=-0.40162850360433544,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.27899999999999997, MAE_g(kcal/mol): 0.205, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.425, MAE_h(kcal/mol): 0.349)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.27899999999999997, MAE_g(kcal/mol): 0.205, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.425, MAE_h(kcal/mol): 0.349)"""), +) + +entry( + index = 324, + label = "C=CC + [OH] <=> O + [CH2]C=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.5182780934463802,B_g=-1.9834535330038927,E_g=0.7873719031310168,L_g=-0.08207914645015868,A_g=1.860404452686632,K_g=0.9660371738669028,S_h=1.1218094219749561,B_h=-3.7125914611318938,E_h=0.9938269429293796,L_h=-0.003753194872062271,A_h=2.7823415868068038,K_h=-0.24486664356712518,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.431, MAE_g(kcal/mol): 0.32899999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.667, MAE_h(kcal/mol): 0.531)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.431, MAE_g(kcal/mol): 0.32899999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.667, MAE_h(kcal/mol): 0.531)"""), +) + +entry( + index = 325, + label = "C=CC + [OH] <=> O + [CH]=CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.1278432003296211,B_g=-1.2321914695990062,E_g=0.25812011295909504,L_g=0.0711787543119622,A_g=0.9987969939513682,K_g=0.6440614348716077,S_h=0.25013724339722826,B_h=-1.8811496509052577,E_h=0.4442697820629023,L_h=0.11581391754631215,A_h=1.5859740690432824,K_h=-0.3823493971326093,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.247, MAE_g(kcal/mol): 0.185, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.39, MAE_h(kcal/mol): 0.315)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.247, MAE_g(kcal/mol): 0.185, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.39, MAE_h(kcal/mol): 0.315)"""), +) + +entry( + index = 326, + label = "C=CC + [O]O <=> OO + C=[C]C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.09965025603674708,B_g=-1.6635889661241325,E_g=0.07458008716476863,L_g=0.12371615206209949,A_g=0.652110278562085,K_g=-0.03086123127223078,S_h=0.30109859251944876,B_h=-2.1504193915995224,E_h=0.21882885414219316,L_h=0.10868138119764692,A_h=0.7935074970917902,K_h=-0.9802289419768883,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.299, MAE_g(kcal/mol): 0.242, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.397, MAE_h(kcal/mol): 0.314)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.299, MAE_g(kcal/mol): 0.242, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.397, MAE_h(kcal/mol): 0.314)"""), +) + +entry( + index = 327, + label = "C=CC + [O]O <=> OO + [CH2]C=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.6636264292339792,B_g=-2.9814075242007934,E_g=0.3242994944141306,L_g=0.0583797733615311,A_g=0.6522788791129784,K_g=-0.154115564434057,S_h=1.1711580701755875,B_h=-3.83853607264928,E_h=0.5152359530715641,L_h=0.023626068501282613,A_h=0.6360639043922719,K_h=-1.2560081300273855,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.503, MAE_g(kcal/mol): 0.41, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.713, MAE_h(kcal/mol): 0.5660000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.503, MAE_g(kcal/mol): 0.41, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.713, MAE_h(kcal/mol): 0.5660000000000001)"""), +) + +entry( + index = 328, + label = "C=CC + [O]O <=> OO + [CH]=CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.049385300494303744,B_g=-1.5593938256719972,E_g=0.09800090282148534,L_g=0.1325933375895749,A_g=0.5857256442624836,K_g=0.1156453169954187,S_h=0.2311000420637405,B_h=-1.9807705851070665,E_h=0.2501079215622902,L_h=0.13401544658406725,A_h=0.7319536350982222,K_h=-0.8136809195291251,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.278, MAE_g(kcal/mol): 0.22699999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.373, MAE_h(kcal/mol): 0.287)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.278, MAE_g(kcal/mol): 0.22699999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.373, MAE_h(kcal/mol): 0.287)"""), +) + +entry( + index = 329, + label = "C=CC + [O][O] <=> [O]O + C=[C]C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.5538014964737509,B_g=0.3016557073832705,E_g=-0.09472418776716535,L_g=-0.06658988714416732,A_g=0.052815955182048166,K_g=1.140142899269932,S_h=0.6098428534989775,B_h=0.595651085388992,E_h=0.2157940442261116,L_h=0.060894120707463445,A_h=-0.3670800515886528,K_h=0.06625268604238047,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.098, MAE_g(kcal/mol): 0.078, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.518, MAE_h(kcal/mol): 0.321)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.098, MAE_g(kcal/mol): 0.078, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.518, MAE_h(kcal/mol): 0.321)"""), +) + +entry( + index = 330, + label = "C=CC + [O][O] <=> [O]O + [CH2]C=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.48974794805171934,B_g=0.28121838843149394,E_g=-0.11733132250435292,L_g=-0.034746374401513985,A_g=0.09604367033937473,K_g=1.132922397416453,S_h=0.49657260513353574,B_h=0.6104806034088787,E_h=0.19087048452882305,L_h=0.1256587236267411,A_h=-0.29939792609304555,K_h=-0.03620513568967881,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.09, MAE_g(kcal/mol): 0.07400000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.563, MAE_h(kcal/mol): 0.34600000000000003)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.09, MAE_g(kcal/mol): 0.07400000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.563, MAE_h(kcal/mol): 0.34600000000000003)"""), +) + +entry( + index = 331, + label = "C=CC + [O][O] <=> [O]O + [CH]=CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.5514557496787119,B_g=0.35087240732668085,E_g=-0.05541826803279446,L_g=-0.07196311339655334,A_g=-0.013407409025394322,K_g=1.219890959842521,S_h=0.6063755465175606,B_h=0.6832793891011646,E_h=0.2612795406736631,L_h=0.039137319183477466,A_h=-0.41846656731747417,K_h=0.2245466119551005,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.095, MAE_g(kcal/mol): 0.076, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.5, MAE_h(kcal/mol): 0.311)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.095, MAE_g(kcal/mol): 0.076, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.5, MAE_h(kcal/mol): 0.311)"""), +) + +entry( + index = 332, + label = "C=CC + [O] <=> [OH] + C=[C]C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.7679315265671317,B_g=0.23661254703208198,E_g=0.10925315697893766,L_g=-0.18375260909762683,A_g=0.42672066385251733,K_g=2.5258634966042357,S_h=1.076345916903608,B_h=0.19002015131562144,E_h=0.24142865842064623,L_h=-0.16292677583292192,A_h=0.20885209980454325,K_h=1.731051177857705,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.204, MAE_g(kcal/mol): 0.16, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.233, MAE_h(kcal/mol): 0.193)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.204, MAE_g(kcal/mol): 0.16, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.233, MAE_h(kcal/mol): 0.193)"""), +) + +entry( + index = 333, + label = "C=CC + [O] <=> [OH] + [CH2]C=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.8075306646508824,B_g=0.2692404188593264,E_g=0.16605688171255198,L_g=-0.19227060214711192,A_g=0.5988544958559671,K_g=2.1244475763032007,S_h=1.0625133412716128,B_h=0.24815801953891414,E_h=0.3194027479794868,L_h=-0.13766601503384657,A_h=0.48355371042106965,K_h=1.3742850817084886,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.21899999999999997, MAE_g(kcal/mol): 0.177, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.301, MAE_h(kcal/mol): 0.244)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.21899999999999997, MAE_g(kcal/mol): 0.177, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.301, MAE_h(kcal/mol): 0.244)"""), +) + +entry( + index = 334, + label = "C=CC=C + [CH2]C=C <=> C=CC + C=[C]C=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.15904896316237319,B_g=-0.16384308317473398,E_g=-0.22725888168686426,L_g=0.11977236526294031,A_g=0.3513855394380956,K_g=-0.22121858368963906,S_h=-0.04962720563254213,B_h=-0.16888643878406767,E_h=-0.045925323971621336,L_h=0.11725068745827348,A_h=0.44187272205672184,K_h=-1.1992337271287095,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.076, MAE_g(kcal/mol): 0.054000000000000006, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.09, MAE_h(kcal/mol): 0.067)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.076, MAE_g(kcal/mol): 0.054000000000000006, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.09, MAE_h(kcal/mol): 0.067)"""), +) + +entry( + index = 335, + label = "C=CC=C + [CH3] <=> C + C=[C]C=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.10497949953672613,B_g=-0.12796781812810754,E_g=-0.17187726594774227,L_g=0.10482555990330168,A_g=0.30979251657856177,K_g=0.4179900874997319,S_h=0.03376409293109144,B_h=-0.1641216406066449,E_h=-0.015643198939415792,L_h=0.0946288918036169,A_h=0.43303218882291894,K_h=-0.5463024371883607,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.066, MAE_g(kcal/mol): 0.047, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.068, MAE_h(kcal/mol): 0.054000000000000006)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.066, MAE_g(kcal/mol): 0.047, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.068, MAE_h(kcal/mol): 0.054000000000000006)"""), +) + +entry( + index = 336, + label = "C=CC=C + [CH3] <=> C + [CH]=CC=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.1100155246873253,B_g=-0.10023669273550681,E_g=-0.1766860468775721,L_g=0.11357812763229068,A_g=0.22623261746403475,K_g=0.5182634325289112,S_h=0.03607318743245788,B_h=-0.10926781789640665,E_h=-0.016456879858944916,L_h=0.11134966817700369,A_h=0.3473831089690604,K_h=-0.38124982832243476,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.044000000000000004, MAE_g(kcal/mol): 0.034, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.095, MAE_h(kcal/mol): 0.064)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.044000000000000004, MAE_g(kcal/mol): 0.034, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.095, MAE_h(kcal/mol): 0.064)"""), +) + +entry( + index = 337, + label = "C=CC=C + [CH]=C=C <=> C=C=C + C=[C]C=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.23527840354240356,B_g=-0.19608244068905015,E_g=-0.1417197587140232,L_g=0.13339968805036953,A_g=0.35549792678814823,K_g=0.10602775513575916,S_h=-0.12952187537982082,B_h=-0.329855982134879,E_h=-0.000718384955980669,L_h=0.19864810124612398,A_h=0.5283648046650475,K_h=-0.9449254527115526,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.067, MAE_g(kcal/mol): 0.049, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.163, MAE_h(kcal/mol): 0.106)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.067, MAE_g(kcal/mol): 0.049, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.163, MAE_h(kcal/mol): 0.106)"""), +) + +entry( + index = 338, + label = "C=CC=C + [CH]=C <=> C=C + C=[C]C=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.23652458152726802,B_g=-0.21547150404179374,E_g=-0.20641838750469038,L_g=0.14616934716586263,A_g=0.3805461042839231,K_g=0.02271709161820503,S_h=-0.11875343149884528,B_h=-0.2942226222264909,E_h=-0.058387103820265594,L_h=0.14883763414521942,A_h=0.5590720963038538,K_h=-0.9813285107870628,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.076, MAE_g(kcal/mol): 0.054000000000000006, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.09300000000000001, MAE_h(kcal/mol): 0.07200000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.076, MAE_g(kcal/mol): 0.054000000000000006, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.09300000000000001, MAE_h(kcal/mol): 0.07200000000000001)"""), +) + +entry( + index = 339, + label = "C=CC=C + [CH]=C <=> C=C + [CH]=CC=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.23326985784915152,B_g=-0.20523085318970194,E_g=-0.19574523958726334,L_g=0.1523929066314503,A_g=0.361354963317011,K_g=0.217010900376038,S_h=-0.11609247497822302,B_h=-0.2660589997685549,E_h=-0.050176990037629376,L_h=0.17630486302337825,A_h=0.5292957729243286,K_h=-0.72696159270003,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.07200000000000001, MAE_g(kcal/mol): 0.053, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.11199999999999999, MAE_h(kcal/mol): 0.084)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.07200000000000001, MAE_g(kcal/mol): 0.053, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.11199999999999999, MAE_h(kcal/mol): 0.084)"""), +) + +entry( + index = 340, + label = "C=CC=C + [H] <=> [H][H] + C=[C]C=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.0961462967616577,B_g=0.11483163607588959,E_g=-0.10069118117704559,L_g=0.09742179658146011,A_g=0.01763708371519887,K_g=1.0983153017308944,S_h=-0.002939513952533146,B_h=0.26896186142741557,E_h=0.07319463046394876,L_h=0.13440396089699558,A_h=-0.01743183087063297,K_h=-0.1445199939506009,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.03, MAE_g(kcal/mol): 0.023, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.242, MAE_h(kcal/mol): 0.147)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.03, MAE_g(kcal/mol): 0.023, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.242, MAE_h(kcal/mol): 0.147)"""), +) + +entry( + index = 341, + label = "C=CC=C + [OH] <=> O + C=[C]C=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.08937295289098282,B_g=-1.178078023220952,E_g=0.17365123696149048,L_g=0.07236628862695066,A_g=0.8740472472077048,K_g=0.37429322298339757,S_h=0.30252070151394106,B_h=-1.8484851267843407,E_h=0.3306256803020012,L_h=0.0676967864130763,A_h=1.3186175780787215,K_h=-0.6404621796329699,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.23600000000000002, MAE_g(kcal/mol): 0.17800000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.375, MAE_h(kcal/mol): 0.29600000000000004)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.23600000000000002, MAE_g(kcal/mol): 0.17800000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.375, MAE_h(kcal/mol): 0.29600000000000004)"""), +) + +entry( + index = 342, + label = "C=CC=C + [OH] <=> O + [CH]=CC=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.04857895003350912,B_g=-1.153704247928751,E_g=0.19482893224545123,L_g=0.09658612428572748,A_g=0.9927347045779396,K_g=0.5046874229526235,S_h=0.1900934559029664,B_h=-1.7495166034099021,E_h=0.34711188199588405,L_h=0.14314919816725005,A_h=1.5011899833200943,K_h=-0.5355193323899162,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.239, MAE_g(kcal/mol): 0.182, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.369, MAE_h(kcal/mol): 0.29600000000000004)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.239, MAE_g(kcal/mol): 0.182, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.369, MAE_h(kcal/mol): 0.29600000000000004)"""), +) + +entry( + index = 343, + label = "C=CC=C + [O] <=> [OH] + C=[C]C=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.651963669387395,B_g=0.1436330084437268,E_g=0.16899639566508515,L_g=-0.1553470815014524,A_g=0.9626505019315654,K_g=2.170145656054052,S_h=0.9800750023434638,B_h=-0.06832720586424301,E_h=0.17318941806121718,L_h=-0.06258745667513216,A_h=1.0248347833763003,K_h=1.450631809428271,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.261, MAE_g(kcal/mol): 0.192, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.29100000000000004, MAE_h(kcal/mol): 0.25)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.261, MAE_g(kcal/mol): 0.192, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.29100000000000004, MAE_h(kcal/mol): 0.25)"""), +) + +entry( + index = 344, + label = "C=CC=C + [O] <=> [OH] + [CH]=CC=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.8368671605063378,B_g=0.43509937818604705,E_g=0.2118722488031559,L_g=-0.2283071372858973,A_g=0.6676215292442799,K_g=3.0328820054344288,S_h=1.1243384302383574,B_h=0.4650369716577312,E_h=0.29964716169001837,L_h=-0.19188208783418356,A_h=0.5307618646712279,K_h=2.3856244905545805,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.249, MAE_g(kcal/mol): 0.19699999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.278, MAE_h(kcal/mol): 0.23800000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.249, MAE_g(kcal/mol): 0.19699999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.278, MAE_h(kcal/mol): 0.23800000000000002)"""), +) + +entry( + index = 345, + label = "C=CC=O + CC(C)O[O] <=> CC(C)OO + C=C[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.7548906404784622,B_g=-0.15122003323393082,E_g=-0.6883960492978433,L_g=0.38619055750948555,A_g=-0.11581391754631215,K_g=-1.2918833950740123,S_h=-0.9010526571855902,B_h=0.25616288047698443,E_h=-0.32578757753723336,L_h=0.3820195264895569,A_h=-0.06795335246878369,K_h=-2.3651358583916626,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.212, MAE_g(kcal/mol): 0.165, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.38299999999999995, MAE_h(kcal/mol): 0.307)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.212, MAE_g(kcal/mol): 0.165, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.38299999999999995, MAE_h(kcal/mol): 0.307)"""), +) + +entry( + index = 346, + label = "C=CC=O + CCCO[O] <=> CCCOO + C=C[C]=O", + degeneracy = 1.0, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.7946583791131063,B_g=-0.1762022366010953,E_g=-0.6930288992180452,L_g=0.39665112212361225,A_g=-0.03023814227979857,K_g=-1.2634045628904929,S_h=-0.9033470907694878,B_h=0.16388706592714097,E_h=-0.3628137246051758,L_h=0.3923774646814007,A_h=0.019630968490981955,K_h=-2.3346558109736257,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.20600000000000002, MAE_g(kcal/mol): 0.161, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.365, MAE_h(kcal/mol): 0.295)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.20600000000000002, MAE_g(kcal/mol): 0.161, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.365, MAE_h(kcal/mol): 0.295)"""), +) + +entry( + index = 347, + label = "C=CC=O + CO[O] <=> COO + C=C[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.8600827233184887,B_g=-0.2872806778049226,E_g=-0.6432477539520786,L_g=0.4168685273133539,A_g=-0.1111297544149688,K_g=-1.173899661742289,S_h=-0.975354186918448,B_h=-0.005739749189110855,E_h=-0.31864771072983367,L_h=0.3822027879579193,A_h=0.06697840145709565,K_h=-2.270111121816383,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.21, MAE_g(kcal/mol): 0.171, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.335, MAE_h(kcal/mol): 0.28)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.21, MAE_g(kcal/mol): 0.171, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.335, MAE_h(kcal/mol): 0.28)"""), +) + +entry( + index = 348, + label = "C=CC=O + C[O] <=> CO + C=C[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.8327034599451438,B_g=-0.10069118117704559,E_g=-0.49005582731856817,L_g=0.35945637450477635,A_g=0.44289898627955143,K_g=-0.5661973021937845,S_h=-0.9599235712823327,B_h=0.12614986436195239,E_h=-0.24168522447635363,L_h=0.34410639391474046,A_h=1.307423967591145,K_h=-1.5771115444332757,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.162, MAE_g(kcal/mol): 0.131, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.24600000000000002, MAE_h(kcal/mol): 0.20199999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.162, MAE_g(kcal/mol): 0.131, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.24600000000000002, MAE_h(kcal/mol): 0.20199999999999999)"""), +) + +entry( + index = 349, + label = "C=CC=O + [CH3] <=> C + C=C[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.39033959715321065,B_g=-0.11795441149678515,E_g=-0.3686561002165697,L_g=0.24110611823632838,A_g=-0.0952739721722526,K_g=-0.011692081681522111,S_h=-0.45169553676094737,B_h=0.12447851977048713,E_h=-0.06520443044334745,L_h=0.24993932101139682,A_h=-0.09912979346659781,K_h=-1.145706717449415,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.109, MAE_g(kcal/mol): 0.087, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.28, MAE_h(kcal/mol): 0.203)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.109, MAE_g(kcal/mol): 0.087, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.28, MAE_h(kcal/mol): 0.203)"""), +) + +entry( + index = 350, + label = "C=CC=O + [CH]=C <=> C=C + C=C[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5236953024511731,B_g=-0.1308486884107647,E_g=-0.4274317183497635,L_g=0.2878011403750719,A_g=-0.10440039329670088,K_g=-0.31220423750221116,S_h=-0.5820017712253593,B_h=0.0855391229728411,E_h=-0.1349830671370208,L_h=0.2685586861970182,A_h=0.03678424192970405,K_h=-1.35635477964391,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.138, MAE_g(kcal/mol): 0.11, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.26, MAE_h(kcal/mol): 0.207)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.138, MAE_g(kcal/mol): 0.11, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.26, MAE_h(kcal/mol): 0.207)"""), +) + +entry( + index = 351, + label = "C=CC=O + [OH] <=> O + C=C[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5906003993209239,B_g=-1.567340042940192,E_g=0.07155993816615602,L_g=0.35489682917191945,A_g=1.201308246950572,K_g=-0.4362575906660975,S_h=-0.9220764128361266,B_h=-2.0246580415504978,E_h=0.5969925593374049,L_h=0.4199986331929839,A_h=2.201754594117202,K_h=-1.7283828908783478,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.255, MAE_g(kcal/mol): 0.18, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.47700000000000004, MAE_h(kcal/mol): 0.348)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.255, MAE_g(kcal/mol): 0.18, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.47700000000000004, MAE_h(kcal/mol): 0.348)"""), +) + +entry( + index = 352, + label = "C=CC=O + [O]O <=> OO + C=C[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4054769944399461,B_g=-1.9833582370403442,E_g=-0.2938560992897661,L_g=0.3963432428567634,A_g=0.27860141466327865,K_g=-1.127446544741784,S_h=-0.48993853997881626,B_h=-2.0339017500146985,E_h=0.02833222300882944,L_h=0.38366887970481867,A_h=0.40532305480652175,K_h=-2.2948734114215124,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.33899999999999997, MAE_g(kcal/mol): 0.275, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.501, MAE_h(kcal/mol): 0.413)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.33899999999999997, MAE_g(kcal/mol): 0.275, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.501, MAE_h(kcal/mol): 0.413)"""), +) + +entry( + index = 353, + label = "C=CC=O + [O][O] <=> [O]O + C=C[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.18907452213887138,B_g=0.6517364251666257,E_g=-0.26597836472247544,L_g=0.07301869945432085,A_g=-0.585747635638687,K_g=0.7134075744999457,S_h=-0.05531564161051151,B_h=1.4346220875521305,E_h=0.22704629838356388,L_h=0.17868726211208966,A_h=-0.9676205529535542,K_h=-0.5218626877675491,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.126, MAE_g(kcal/mol): 0.098, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.682, MAE_h(kcal/mol): 0.41)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.126, MAE_g(kcal/mol): 0.098, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.682, MAE_h(kcal/mol): 0.41)"""), +) + +entry( + index = 354, + label = "C=CC=O + [O] <=> [OH] + C=C[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.031806860448980845,B_g=0.4613717422904829,E_g=-0.24546041072461938,L_g=0.10856409385789498,A_g=0.01742450041189847,K_g=1.0791094998465132,S_h=-0.061605175204709615,B_h=0.9688813918558875,E_h=0.11865080507656232,L_h=0.1430319108274981,A_h=0.01861936518562142,K_h=0.16178322427034045,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.065, MAE_g(kcal/mol): 0.049, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.299, MAE_h(kcal/mol): 0.179)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.065, MAE_g(kcal/mol): 0.049, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.299, MAE_h(kcal/mol): 0.179)"""), +) + +entry( + index = 355, + label = "C=CCC + CC(C)O[O] <=> CC(C)OO + C=C[CH]C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5647312104468852,B_g=1.1608880974885576,E_g=2.4509975215488216,L_g=-0.8563002066114884,A_g=-3.176969502319695,K_g=2.7273338244631407,S_h=-0.274503688230695,B_h=0.9202877809049093,E_h=2.5053602035238485,L_h=-0.8441096537360205,A_h=-3.063816541294005,K_h=1.9246412625770262,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 1.548, MAE_g(kcal/mol): 1.08, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.5659999999999998, MAE_h(kcal/mol): 1.101)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 1.548, MAE_g(kcal/mol): 1.08, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.5659999999999998, MAE_h(kcal/mol): 1.101)"""), +) + +entry( + index = 356, + label = "C=CCC + CO[O] <=> COO + C=C[CH]C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.16137271858120864,B_g=-0.20252591391667268,E_g=-0.11924457223405656,L_g=0.09987016979878198,A_g=0.6614272916136302,K_g=-0.030509369252974938,S_h=0.1119727571694359,B_h=-0.521818705015142,E_h=-0.0870345365546784,L_h=0.09847005218049312,A_h=0.8596722176293567,K_h=-0.9083904463788215,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.24600000000000002, MAE_g(kcal/mol): 0.166, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.276, MAE_h(kcal/mol): 0.203)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.24600000000000002, MAE_g(kcal/mol): 0.166, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.276, MAE_h(kcal/mol): 0.203)"""), +) + +entry( + index = 357, + label = "C=CCC + CO[O] <=> COO + [CH2]CC=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.2519405362459144,B_g=-0.08943892701959329,E_g=-0.18075445147521774,L_g=0.11375405864191857,A_g=0.3872241521910495,K_g=0.3041773851879373,S_h=0.0014074480770233514,B_h=-0.3049324224375905,E_h=-0.06268275263868062,L_h=0.1039532353138966,A_h=0.4576845215470311,K_h=-0.44298695178436537,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.376, MAE_g(kcal/mol): 0.25, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.392, MAE_h(kcal/mol): 0.267)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.376, MAE_g(kcal/mol): 0.25, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.392, MAE_h(kcal/mol): 0.267)"""), +) + +entry( + index = 358, + label = "C=CCC + C[O] <=> CO + C=C[CH]C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.0015393963342442906,B_g=-0.2695556285849098,E_g=0.06889898164553375,L_g=0.006047628455959714,A_g=1.0518915065653274,K_g=0.5950793096077013,S_h=0.14638193046916306,B_h=-0.5124503787524554,E_h=0.16780153089136218,L_h=0.04283920084439826,A_h=1.7845122134083886,K_h=-0.28154092861581176,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.162, MAE_g(kcal/mol): 0.10800000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.185, MAE_h(kcal/mol): 0.153)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.162, MAE_g(kcal/mol): 0.10800000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.185, MAE_h(kcal/mol): 0.153)"""), +) + +entry( + index = 359, + label = "C=CCC + C[O] <=> CO + [CH2]CC=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.08600827233184886,B_g=-0.1759749923803259,E_g=-0.05898820143649432,L_g=0.0663992952170704,A_g=0.7748588100712309,K_g=0.33636542949111203,S_h=0.00974217965814601,B_h=-0.32512050579239415,E_h=0.028962642459996156,L_h=0.12354755151120607,A_h=1.2834606979880754,K_h=-0.64563015304079,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.132, MAE_g(kcal/mol): 0.087, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.14, MAE_h(kcal/mol): 0.121)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.132, MAE_g(kcal/mol): 0.087, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.14, MAE_h(kcal/mol): 0.121)"""), +) + +entry( + index = 360, + label = "C=CCC + [CH2]C=C <=> C=CC + C=C[CH]C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.03379341476602943,B_g=-0.04411470066420067,E_g=-0.2752367341041447,L_g=0.06503582989245403,A_g=0.4813179205070482,K_g=-0.014609604257851768,S_h=0.1282463755600184,B_h=-0.0392765978994329,E_h=-0.11549870782072875,L_h=0.14509176973189164,A_h=0.3257289338673574,K_h=-1.1754390580765333,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.16399999999999998, MAE_g(kcal/mol): 0.11699999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.182, MAE_h(kcal/mol): 0.11900000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.16399999999999998, MAE_g(kcal/mol): 0.11699999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.182, MAE_h(kcal/mol): 0.11900000000000001)"""), +) + +entry( + index = 361, + label = "C=CCC + [CH3] <=> C + C=C[CH]C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.019044531792222225,B_g=-0.10606440742943163,E_g=-0.18893524342291595,L_g=0.08937295289098282,A_g=0.3197399490812737,K_g=0.46174559568594226,S_h=0.11367342359583912,B_h=-0.10641626944868746,E_h=-0.02995958484788769,L_h=0.12005092269485118,A_h=0.3280087065337859,K_h=-0.5521594737172235,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.07, MAE_g(kcal/mol): 0.049, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.131, MAE_h(kcal/mol): 0.085)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.07, MAE_g(kcal/mol): 0.049, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.131, MAE_h(kcal/mol): 0.085)"""), +) + +entry( + index = 362, + label = "C=CCC + [CH3] <=> C + [CH2]CC=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.0009676205529535541,B_g=-0.11964041700571937,E_g=-0.1954960039902904,L_g=0.09515668483250064,A_g=0.37069396774475966,K_g=0.5228522996967061,S_h=0.1061083901818386,B_h=-0.10446636742531136,E_h=-0.02202802849716235,L_h=0.1447472381713703,A_h=0.3749163119758297,K_h=-0.511101574345308,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08199999999999999, MAE_g(kcal/mol): 0.055999999999999994, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.153, MAE_h(kcal/mol): 0.10099999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08199999999999999, MAE_g(kcal/mol): 0.055999999999999994, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.153, MAE_h(kcal/mol): 0.10099999999999999)"""), +) + +entry( + index = 363, + label = "C=CCC + [H] <=> [H][H] + C=C[CH]C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.08565641031259302,B_g=0.12210345114051023,E_g=-0.1030662498070225,L_g=0.06628933833605295,A_g=0.012183222416733386,K_g=1.3156340813737812,S_h=0.16484002556262553,B_h=0.3063691923495518,E_h=0.15025974313971177,L_h=0.11356346671482168,A_h=-0.0872324589405098,K_h=0.1447545686301048,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.039, MAE_g(kcal/mol): 0.031, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.307, MAE_h(kcal/mol): 0.188)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.039, MAE_g(kcal/mol): 0.031, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.307, MAE_h(kcal/mol): 0.188)"""), +) + +entry( + index = 364, + label = "C=CCC + [H] <=> [H][H] + [CH2]CC=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.0460059590177008,B_g=0.10736922908417204,E_g=-0.10050058924994869,L_g=0.07397898954853992,A_g=0.01933041968286759,K_g=1.31157300723487,S_h=0.144314741106035,B_h=0.26229114397902364,E_h=0.11819631663502356,L_h=0.1386922792566761,A_h=-0.11445778268043026,K_h=0.14062752036258322,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.036000000000000004, MAE_g(kcal/mol): 0.027000000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.325, MAE_h(kcal/mol): 0.2)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.036000000000000004, MAE_g(kcal/mol): 0.027000000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.325, MAE_h(kcal/mol): 0.2)"""), +) + +entry( + index = 365, + label = "C=CCC + [OH] <=> O + C=C[CH]C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.6331976950270837,B_g=-2.2583384050887814,E_g=0.5357465766106856,L_g=-0.02766515126399025,A_g=2.1291097480583403,K_g=0.7597727259956368,S_h=1.3196365118428164,B_h=-4.186534940152038,E_h=0.7481539489014598,L_h=0.042575304329956376,A_h=3.0884908653943204,K_h=-0.45847621109035674,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.445, MAE_g(kcal/mol): 0.322, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.706, MAE_h(kcal/mol): 0.55)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.445, MAE_g(kcal/mol): 0.322, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.706, MAE_h(kcal/mol): 0.55)"""), +) + +entry( + index = 366, + label = "C=CCC + [OH] <=> O + C=[C]CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.33099953369746044,B_g=-1.5798971187523845,E_g=0.27231188106908055,L_g=0.025524657313517236,A_g=1.1668330995222345,K_g=0.5410758201106647,S_h=0.7235895816821616,B_h=-2.6455112440686896,E_h=0.44913720666260804,L_h=0.017094629768846122,A_h=1.7797180933960282,K_h=-0.48766609777112235,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.301, MAE_g(kcal/mol): 0.21899999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.48100000000000004, MAE_h(kcal/mol): 0.376)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.301, MAE_g(kcal/mol): 0.21899999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.48100000000000004, MAE_h(kcal/mol): 0.376)"""), +) + +entry( + index = 367, + label = "C=CCC + [OH] <=> O + [CH2]CC=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.37419792701984905,B_g=-2.7688168904416575,E_g=0.8979078903884913,L_g=-0.02367005125368959,A_g=1.2895816310313801,K_g=0.9206029906304928,S_h=1.1111582654337326,B_h=-5.849852679302995,E_h=0.8912518338575685,L_h=0.19954974767046701,A_h=2.60043625331027,K_h=-0.6883007533342949,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.5579999999999999, MAE_g(kcal/mol): 0.44, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.965, MAE_h(kcal/mol): 0.7709999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.5579999999999999, MAE_g(kcal/mol): 0.44, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.965, MAE_h(kcal/mol): 0.7709999999999999)"""), +) + +entry( + index = 368, + label = "C=CCC + [OH] <=> O + [CH]=CCC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.11801305516666113,B_g=-1.2011176550234748,E_g=0.2659563733462719,L_g=0.06608408549148705,A_g=1.0438353324161156,K_g=0.6294591610724904,S_h=0.24465406026382475,B_h=-1.8576848524961338,E_h=0.4614597077952969,L_h=0.10742787275404801,A_h=1.6629658771317002,K_h=-0.3700708787523274,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.257, MAE_g(kcal/mol): 0.193, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.4, MAE_h(kcal/mol): 0.324)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.257, MAE_g(kcal/mol): 0.193, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.4, MAE_h(kcal/mol): 0.324)"""), +) + +entry( + index = 369, + label = "C=CCC + [O]O <=> OO + [CH2]CC=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.17205319695737023,B_g=-4.156340780624647,E_g=2.4517232369635367,L_g=-0.3365340300420054,A_g=-1.472828438476327,K_g=1.1009689277927823,S_h=0.8702060868308286,B_h=-7.499227885940939,E_h=2.48808231228664,L_h=-0.14204229889834105,A_h=-0.7934488534219144,K_h=-0.7270129059111715,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 1.25, MAE_g(kcal/mol): 0.948, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.71, MAE_h(kcal/mol): 1.3119999999999998)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 1.25, MAE_g(kcal/mol): 0.948, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.71, MAE_h(kcal/mol): 1.3119999999999998)"""), +) + +entry( + index = 370, + label = "C=CCC + [O][O] <=> [O]O + C=C[CH]C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.5489633937089831,B_g=0.2523583723937807,E_g=-0.11077789239571295,L_g=-0.050653469855371655,A_g=0.1942571564641605,K_g=1.1317495240189335,S_h=0.5789449699330742,B_h=0.5410684896519302,E_h=0.19143492985137928,L_h=0.10511877825268157,A_h=-0.21665903835678216,K_h=-0.009859466997897956,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.114, MAE_g(kcal/mol): 0.091, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.511, MAE_h(kcal/mol): 0.316)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.114, MAE_g(kcal/mol): 0.091, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.511, MAE_h(kcal/mol): 0.316)"""), +) + +entry( + index = 371, + label = "C=CCC + [O] <=> [OH] + C=C[CH]C", + degeneracy = 1.0, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.8183944044954065,B_g=0.21039882659752204,E_g=0.1579420638934642,L_g=-0.19565727408244932,A_g=0.733602988313484,K_g=2.1383461260638064,S_h=1.1025229850444955,B_h=0.11052132634000558,E_h=0.27115366858903006,L_h=-0.14746683836186855,A_h=0.7394013811724709,K_h=1.4256789278960447,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.24, MAE_g(kcal/mol): 0.193, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.306, MAE_h(kcal/mol): 0.252)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.24, MAE_g(kcal/mol): 0.193, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.306, MAE_h(kcal/mol): 0.252)"""), +) + +entry( + index = 372, + label = "C=CCO + [CH3] <=> C + C=[C]CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.13201423134954968,B_g=0.0785458653401313,E_g=-0.28566797688333334,L_g=0.11826229076363401,A_g=0.17933234248072535,K_g=0.336321446738705,S_h=-0.005431869922261997,B_h=0.17344598411692458,E_h=-0.11528612451742837,L_h=0.08452018920874606,A_h=0.2328520217012852,K_h=-0.5731612379915564,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.064, MAE_g(kcal/mol): 0.052000000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.091, MAE_h(kcal/mol): 0.071)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.064, MAE_g(kcal/mol): 0.052000000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.091, MAE_h(kcal/mol): 0.071)"""), +) + +entry( + index = 373, + label = "C=CCO + [H] <=> [H][H] + C=[C]CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.17733112724620778,B_g=0.6049094547706613,E_g=-0.27511211630565824,L_g=0.12031481920929306,A_g=-0.3356763663700693,K_g=1.0346575980805257,S_h=-0.18779902231906898,B_h=1.0889249840920041,E_h=-0.026448295114063814,L_h=0.13727017026218374,A_h=-0.6500650805751604,K_h=-0.14075946861980412,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.109, MAE_g(kcal/mol): 0.08199999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.35700000000000004, MAE_h(kcal/mol): 0.222)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.109, MAE_g(kcal/mol): 0.08199999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.35700000000000004, MAE_h(kcal/mol): 0.222)"""), +) + +entry( + index = 374, + label = "C=CCO + [OH] <=> O + C=[C]CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.09075107913306818,B_g=-1.7146749330448392,E_g=0.3761038462908182,L_g=0.17777828522901207,A_g=1.2916194985595704,K_g=0.20183685079563002,S_h=0.3242481812029891,B_h=-4.014459751818464,E_h=0.4838029460180425,L_h=0.3526537087991635,A_h=2.2805423645955716,K_h=-1.4309641886436166,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.289, MAE_g(kcal/mol): 0.212, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.627, MAE_h(kcal/mol): 0.47200000000000003)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.289, MAE_g(kcal/mol): 0.212, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.627, MAE_h(kcal/mol): 0.47200000000000003)"""), +) + +entry( + index = 375, + label = "C=CCO + [O][O] <=> [O]O + C=[C]CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.1829022758844252,B_g=1.322964540108278,E_g=-0.27829353539642976,L_g=-0.016332262060458475,A_g=-0.5120398730633237,K_g=1.0634369790721594,S_h=0.07744629652995681,B_h=2.100147105598344,E_h=0.09890254924582843,L_h=0.06334249392478532,A_h=-1.249931179736488,K_h=0.11791042874437817,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.159, MAE_g(kcal/mol): 0.134, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.593, MAE_h(kcal/mol): 0.39799999999999996)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.159, MAE_g(kcal/mol): 0.134, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.593, MAE_h(kcal/mol): 0.39799999999999996)"""), +) + +entry( + index = 376, + label = "C=CO + CO[O] <=> COO + C=C[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5820824062714388,B_g=-3.0351177953484503,E_g=0.012982242418793517,L_g=0.4304738587245796,A_g=0.9185138098911613,K_g=-1.2521816305679785,S_h=-0.09124955032701394,B_h=-5.949862127817732,E_h=-0.006656056530922933,L_h=0.5889363851881931,A_h=2.1129094342551027,K_h=-3.163525441000628,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.358, MAE_g(kcal/mol): 0.265, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.843, MAE_h(kcal/mol): 0.6509999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.358, MAE_g(kcal/mol): 0.265, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.843, MAE_h(kcal/mol): 0.6509999999999999)"""), +) + +entry( + index = 377, + label = "C=CO + [CH3] <=> C + C=C[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5126336402208177,B_g=-2.94105334886739,E_g=0.18041725037343084,L_g=0.36642764076128265,A_g=0.5901972240905266,K_g=-0.5199421075791109,S_h=0.011809369021274057,B_h=-5.855665733079451,E_h=0.17997742284936105,L_h=0.5144809158219109,A_h=1.7568177403094603,K_h=-2.4097050474974018,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.35600000000000004, MAE_g(kcal/mol): 0.266, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8240000000000001, MAE_h(kcal/mol): 0.643)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.35600000000000004, MAE_g(kcal/mol): 0.266, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8240000000000001, MAE_h(kcal/mol): 0.643)"""), +) + +entry( + index = 378, + label = "C=CO + [H] <=> [H][H] + C=C[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6121886002940163,B_g=-2.727986235290511,E_g=0.1436549998199303,L_g=0.42587766109805025,A_g=0.29613587195619456,K_g=-0.022805057123018994,S_h=-0.20433653722409334,B_h=-5.357399791978246,E_h=0.22860768609401164,L_h=0.5999100819137345,A_h=1.3539137368853227,K_h=-2.1616496543807706,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.32899999999999996, MAE_g(kcal/mol): 0.23800000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.748, MAE_h(kcal/mol): 0.565)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.32899999999999996, MAE_g(kcal/mol): 0.23800000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.748, MAE_h(kcal/mol): 0.565)"""), +) + +entry( + index = 379, + label = "C=CO + [H] <=> [H][H] + [CH]=CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.16961215419878287,B_g=0.42449953485596487,E_g=-0.18480086469665985,L_g=0.11624641461164743,A_g=-0.0790223451578736,K_g=1.1119939377294652,S_h=-0.12569537592041358,B_h=0.6947442265619174,E_h=0.03175554723783937,L_h=0.12463978986264605,A_h=0.010577851953878626,K_h=-0.05522034564696305,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.076, MAE_g(kcal/mol): 0.055, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.245, MAE_h(kcal/mol): 0.153)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.076, MAE_g(kcal/mol): 0.055, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.245, MAE_h(kcal/mol): 0.153)"""), +) + +entry( + index = 380, + label = "C=CO + [OH] <=> O + C=C[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.29002959983035886,B_g=-4.681326243813092,E_g=0.9498515209811343,L_g=0.329811999382472,A_g=2.6429162616766777,K_g=-0.9562730028325535,S_h=0.08585433269842443,B_h=-8.632208927027266,E_h=1.1581904886742629,L_h=0.5639761731972321,A_h=4.766704096693774,K_h=-2.9412805930881594,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.6709999999999999, MAE_g(kcal/mol): 0.48200000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.328, MAE_h(kcal/mol): 1.028)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.6709999999999999, MAE_g(kcal/mol): 0.48200000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.328, MAE_h(kcal/mol): 1.028)"""), +) + +entry( + index = 381, + label = "C=CO + [O][O] <=> [O]O + C=C[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.2239528447976063,B_g=-2.6554586765714014,E_g=0.022585143360984092,L_g=0.3618021212998153,A_g=0.5852858167384137,K_g=-0.2902715049685972,S_h=0.14770141304137244,B_h=-5.187076583282217,E_h=0.14637460001042854,L_h=0.6338574363131884,A_h=1.3557976647800885,K_h=-2.290350518382328,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.35100000000000003, MAE_g(kcal/mol): 0.261, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.76, MAE_h(kcal/mol): 0.569)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.35100000000000003, MAE_g(kcal/mol): 0.261, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.76, MAE_h(kcal/mol): 0.569)"""), +) + +entry( + index = 382, + label = "C=CO + [O] <=> [OH] + C=C[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.10277303145764263,B_g=-2.471684076097571,E_g=0.2510462202803058,L_g=0.2230731897494667,A_g=0.8989121632351172,K_g=0.6668811529120957,S_h=0.6205013404989356,B_h=-5.10364863242491,E_h=0.32844120359912116,L_h=0.43943900975686895,A_h=1.6509365943483911,K_h=-0.9877060098860748,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.397, MAE_g(kcal/mol): 0.294, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7929999999999999, MAE_h(kcal/mol): 0.612)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.397, MAE_g(kcal/mol): 0.294, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7929999999999999, MAE_h(kcal/mol): 0.612)"""), +) + +entry( + index = 383, + label = "C=O + CC(=O)CO[O] <=> CC(=O)COO + [CH]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.41044704546193483,B_g=0.08611089875413182,E_g=-0.2712489645525785,L_g=0.21294982623712685,A_g=-0.03644704082791721,K_g=-0.007652998918814474,S_h=-0.4098239564695026,B_h=0.29244132075400825,E_h=-0.14531168349392654,L_h=0.20347154309342272,A_h=0.45392399621623436,K_h=-0.9802509333530918,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.096, MAE_g(kcal/mol): 0.081, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.184, MAE_h(kcal/mol): 0.14800000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.096, MAE_g(kcal/mol): 0.081, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.184, MAE_h(kcal/mol): 0.14800000000000002)"""), +) + +entry( + index = 384, + label = "C=O + CC(=O)O[O] <=> CC(=O)OO + [CH]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.11919325902291507,B_g=-0.10045660649754172,E_g=-0.33668796967542985,L_g=0.10968565404427294,A_g=0.6562739791232792,K_g=0.09871195731873152,S_h=0.2996691530662219,B_h=0.0917920042733667,E_h=-0.17080701897250578,L_h=0.033529518251587544,A_h=0.7099695893534669,K_h=-0.5366922057874357,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.183, MAE_g(kcal/mol): 0.134, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.162, MAE_h(kcal/mol): 0.11800000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.183, MAE_g(kcal/mol): 0.134, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.162, MAE_h(kcal/mol): 0.11800000000000001)"""), +) + +entry( + index = 385, + label = "C=O + C[O] <=> CO + [CH]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.7038999695213036,B_g=0.1475694647841515,E_g=-0.345235284559853,L_g=0.291920858183859,A_g=0.7187001657062523,K_g=-0.12693422344654348,S_h=-0.7710103192356202,B_h=0.4656820520263669,E_h=-0.22477385617586992,L_h=0.2756472397932765,A_h=1.5836283222482435,K_h=-1.0112367824238089,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.139, MAE_g(kcal/mol): 0.114, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.192, MAE_h(kcal/mol): 0.14300000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.139, MAE_g(kcal/mol): 0.114, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.192, MAE_h(kcal/mol): 0.14300000000000002)"""), +) + +entry( + index = 386, + label = "C=O + [CH3] <=> C + [CH]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.46156233421757986,B_g=-0.08103822130986016,E_g=-0.28313896861993204,L_g=0.2311440248161475,A_g=-0.024564367219298184,K_g=0.15915892004339063,S_h=-0.45014147950923405,B_h=0.09025260793912242,E_h=-0.086821953251378,L_h=0.21568408734509412,A_h=0.2324341855534189,K_h=-0.896280528549433,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.091, MAE_g(kcal/mol): 0.076, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.175, MAE_h(kcal/mol): 0.134)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.091, MAE_g(kcal/mol): 0.076, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.175, MAE_h(kcal/mol): 0.134)"""), +) + +entry( + index = 387, + label = "C=O + [OH] <=> O + [CH]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.023728694923565562,B_g=-1.4010192647131978,E_g=0.3374943201362245,L_g=0.16883512557292618,A_g=2.202538953201793,K_g=0.18708063736308828,S_h=-0.027327950162203407,B_h=-1.7979122919750483,E_h=0.7131729998204418,L_h=0.17785892027509156,A_h=3.1705626813857446,K_h=-0.7663994606916219,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.373, MAE_g(kcal/mol): 0.249, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.494, MAE_h(kcal/mol): 0.349)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.373, MAE_g(kcal/mol): 0.249, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.494, MAE_h(kcal/mol): 0.349)"""), +) + +entry( + index = 388, + label = "C=O + [O]OC=O <=> O=COO + [CH]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.3403825208776161,B_g=-0.13721152659230776,E_g=-0.31663916503658157,L_g=0.08743038132634122,A_g=0.5716511634922501,K_g=0.44451168720114065,S_h=0.45780913934551754,B_h=0.2039113706174925,E_h=-0.08150737066886794,L_h=0.04721548470889275,A_h=0.46499298890532426,K_h=-0.23722830556577965,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.198, MAE_g(kcal/mol): 0.149, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.16, MAE_h(kcal/mol): 0.127)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.198, MAE_g(kcal/mol): 0.149, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.16, MAE_h(kcal/mol): 0.127)"""), +) + +entry( + index = 389, + label = "C=O + [O]O <=> OO + [CH]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.17844535697385128,B_g=-1.7980295793148005,E_g=-0.13294519960883072,L_g=0.2963631161769639,A_g=0.6460040064362493,K_g=-0.6184488120532765,S_h=-0.1361192882408678,B_h=-1.817697200099455,E_h=0.06974931485873535,L_h=0.2621811870980062,A_h=0.903984840679389,K_h=-1.624700882537628,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.313, MAE_g(kcal/mol): 0.244, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.413, MAE_h(kcal/mol): 0.306)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.313, MAE_g(kcal/mol): 0.244, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.413, MAE_h(kcal/mol): 0.306)"""), +) + +entry( + index = 390, + label = "C=O + [O][O] <=> [O]O + [CH]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.23157652188148276,B_g=0.8797356831856741,E_g=-0.2152809121146968,L_g=0.02528275217527885,A_g=-0.35200129797179325,K_g=0.9630610076206971,S_h=0.092195179503764,B_h=1.6722975511007143,E_h=0.16396770097322044,L_h=0.09868263548379354,A_h=-0.5986932257638081,K_h=-0.0785312044226623,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.10800000000000001, MAE_g(kcal/mol): 0.086, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.545, MAE_h(kcal/mol): 0.324)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.10800000000000001, MAE_g(kcal/mol): 0.086, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.545, MAE_h(kcal/mol): 0.324)"""), +) + +entry( + index = 391, + label = "C=[C]C + [CH]=O <=> C=CC + [C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4880179597903781,B_g=-0.3722700163726764,E_g=-0.15725300077242152,L_g=0.215904001107129,A_g=0.3020662130724023,K_g=-0.012762328656758618,S_h=-0.3963065905630909,B_h=-0.4821902450964533,E_h=-0.03990701735059961,L_h=0.20411662346205842,A_h=0.7203568493802486,K_h=-1.1123384692899865,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.073, MAE_g(kcal/mol): 0.059000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.121, MAE_h(kcal/mol): 0.098)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.073, MAE_g(kcal/mol): 0.059000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.121, MAE_h(kcal/mol): 0.098)"""), +) + +entry( + index = 392, + label = "C=[C]C=C + OO <=> C=CC=C + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4858408135462326,B_g=-1.8530300111997287,E_g=-0.09513469345629717,L_g=0.2962238374610085,A_g=0.27509745538818925,K_g=-0.47584939829111367,S_h=0.15723833985495253,B_h=-4.6193472152129225,E_h=-0.14546562312735098,L_h=0.4172130588738753,A_h=1.2660361975761774,K_h=-2.368119355096603,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.22, MAE_g(kcal/mol): 0.16899999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.624, MAE_h(kcal/mol): 0.494)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.22, MAE_g(kcal/mol): 0.16899999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.624, MAE_h(kcal/mol): 0.494)"""), +) + +entry( + index = 393, + label = "C=[C]C=C + [CH]=O <=> C=CC=C + [C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5174717429855855,B_g=-0.4453033767444663,E_g=-0.16067632500143145,L_g=0.21470180587467155,A_g=0.3511802865935297,K_g=-0.11788110690944016,S_h=-0.40829922105272737,B_h=-0.6398170992643342,E_h=-0.05934006345575015,L_h=0.19143492985137928,A_h=0.7592376025080185,K_h=-1.1927682625248834,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.079, MAE_g(kcal/mol): 0.063, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.141, MAE_h(kcal/mol): 0.113)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.079, MAE_g(kcal/mol): 0.063, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.141, MAE_h(kcal/mol): 0.113)"""), +) + +entry( + index = 394, + label = "C=[C]C=C + [O]O <=> C=CC=C + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.11043336083519162,B_g=-4.782061407742544,E_g=0.5314729191684741,L_g=0.29905339453252416,A_g=1.0794540314070347,K_g=-0.591252810148294,S_h=0.7698374458381008,B_h=-8.239501591702812,E_h=0.5493372471044423,L_h=0.49982732881165215,A_h=1.9483992793355296,K_h=-2.725420574733437,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.6759999999999999, MAE_g(kcal/mol): 0.539, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.239, MAE_h(kcal/mol): 0.985)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.6759999999999999, MAE_g(kcal/mol): 0.539, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.239, MAE_h(kcal/mol): 0.985)"""), +) + +entry( + index = 395, + label = "C=[C]CO + OO <=> C=CCO + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.51558781509082,B_g=-4.741883163418768,E_g=0.1933115272874104,L_g=0.5449609632399478,A_g=0.37745265069796563,K_g=-1.4413147963767259,S_h=0.35391454770149694,B_h=-9.921753905764975,E_h=0.1577514719663673,L_h=0.8513081642132962,A_h=1.862039144984425,K_h=-4.210505540213842,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.5329999999999999, MAE_g(kcal/mol): 0.39799999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.35, MAE_h(kcal/mol): 1.058)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.5329999999999999, MAE_g(kcal/mol): 0.39799999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.35, MAE_h(kcal/mol): 1.058)"""), +) + +entry( + index = 396, + label = "CC(=O)O[O] + [O]O <=> CC(=O)OO + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6526527325084377,B_g=-5.181080268037399,E_g=0.14180039376010267,L_g=0.5941336804309513,A_g=1.0083192598474795,K_g=-2.0010612948841535,S_h=-0.06442007135875631,B_h=-8.564805358963572,E_h=0.11527146359995938,L_h=0.6897961669161321,A_h=2.3551884258889504,K_h=-3.985460457064796,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.618, MAE_g(kcal/mol): 0.49700000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.2590000000000001, MAE_h(kcal/mol): 1.0270000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.618, MAE_g(kcal/mol): 0.49700000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.2590000000000001, MAE_h(kcal/mol): 1.0270000000000001)"""), +) + +entry( + index = 397, + label = "CC(C)(C)O + CO[O] <=> COO + CC(C)(C)[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.996018750090994,B_g=-1.7242705035282953,E_g=-0.4608952624727406,L_g=0.5563891484070281,A_g=-0.4816771129850385,K_g=-1.81012483622672,S_h=-0.8212899356955325,B_h=-3.5721472022376726,E_h=-0.3426769544615136,L_h=0.7209799383726807,A_h=-0.36780576700336803,K_h=-3.6434139220544495,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.22899999999999998, MAE_g(kcal/mol): 0.18, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.5329999999999999, MAE_h(kcal/mol): 0.41700000000000004)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.22899999999999998, MAE_g(kcal/mol): 0.18, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.5329999999999999, MAE_h(kcal/mol): 0.41700000000000004)"""), +) + +entry( + index = 398, + label = "CC(C)(C)O + CO[O] <=> COO + [CH2]C(C)(C)O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6309179223606551,B_g=-1.7931988070087672,E_g=-0.21119784659958216,L_g=0.3669334424139629,A_g=0.1551564895743555,K_g=-0.9858074210738402,S_h=-0.21210682348265975,B_h=-4.000260653249745,E_h=-0.2699368124391036,L_h=0.5548497520727839,A_h=0.7069787621897922,K_h=-2.649667614171149,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.24100000000000002, MAE_g(kcal/mol): 0.184, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.55, MAE_h(kcal/mol): 0.409)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.24100000000000002, MAE_g(kcal/mol): 0.184, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.55, MAE_h(kcal/mol): 0.409)"""), +) + +entry( + index = 399, + label = "CC(C)(C)O + C[CH2] <=> CC + CC(C)(C)[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.21863093175636175,B_g=-1.7365050391561703,E_g=0.006905292127895818,L_g=0.24046103786769274,A_g=-0.23530772537734157,K_g=-0.3216092160585703,S_h=0.14665315744233942,B_h=-3.837531799802654,E_h=0.19673485151642034,L_h=0.3999791503890737,A_h=-0.09414508152714011,K_h=-1.9477102162144868,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.223, MAE_g(kcal/mol): 0.17300000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.535, MAE_h(kcal/mol): 0.405)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.223, MAE_g(kcal/mol): 0.17300000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.535, MAE_h(kcal/mol): 0.405)"""), +) + +entry( + index = 400, + label = "CC(C)(C)O + C[CH2] <=> CC + [CH2]C(C)(C)O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.25707185736006205,B_g=0.052618032796216754,E_g=-0.3348187026981332,L_g=0.19617773665259858,A_g=-0.7321222356491156,K_g=-0.21648310734715423,S_h=-0.2638525316894714,B_h=0.32254018431785136,E_h=0.020884476934580874,L_h=0.1705577833755329,A_h=-1.3005846495918598,K_h=-1.189161676827511,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.13, MAE_g(kcal/mol): 0.09, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.301, MAE_h(kcal/mol): 0.212)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.13, MAE_g(kcal/mol): 0.09, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.301, MAE_h(kcal/mol): 0.212)"""), +) + +entry( + index = 401, + label = "CC(C)(C)O + C[O] <=> CO + CC(C)(C)[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.9582668876083364,B_g=-1.870762390878476,E_g=-0.39309584963738137,L_g=0.5452908338830003,A_g=-0.8275428169960583,K_g=-1.4221749686209553,S_h=-0.7025291737379528,B_h=-3.846841482395465,E_h=-0.27052324913786335,L_h=0.6738744105448053,A_h=-0.9249792744949873,K_h=-3.2807687980001665,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.255, MAE_g(kcal/mol): 0.201, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.57, MAE_h(kcal/mol): 0.444)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.255, MAE_g(kcal/mol): 0.201, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.57, MAE_h(kcal/mol): 0.444)"""), +) + +entry( + index = 402, + label = "CC(C)(C)O + C[O] <=> CO + [CH2]C(C)(C)O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.669380839340559,B_g=-1.8037400066689733,E_g=-0.19065790122552265,L_g=0.39797060469582163,A_g=0.18634759148963861,K_g=-0.8500326643934937,S_h=-0.3386012194051335,B_h=-3.935393423908184,E_h=-0.1969181129847828,L_h=0.5747006343258007,A_h=1.1027062465128576,K_h=-2.525350364492821,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.21, MAE_g(kcal/mol): 0.155, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.525, MAE_h(kcal/mol): 0.382)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.21, MAE_g(kcal/mol): 0.155, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.525, MAE_h(kcal/mol): 0.382)"""), +) + +entry( + index = 403, + label = "CC(C)(C)O + [CH2]O <=> CO + CC(C)(C)[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4029699775527483,B_g=-1.2891418035073103,E_g=0.11958910379457789,L_g=0.25274688670670903,A_g=0.16796280098352112,K_g=-0.32951145057435766,S_h=-0.1221620948103862,B_h=-3.197890631547948,E_h=0.3831264257584659,L_h=0.41731568529615815,A_h=0.6147176085574176,K_h=-1.9761597265630684,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.187, MAE_g(kcal/mol): 0.145, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.509, MAE_h(kcal/mol): 0.39399999999999996)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.187, MAE_g(kcal/mol): 0.145, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.509, MAE_h(kcal/mol): 0.39399999999999996)"""), +) + +entry( + index = 404, + label = "CC(C)(C)O + [CH2]O <=> CO + [CH2]C(C)(C)O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.568594362199965,B_g=-2.9862309660480926,E_g=0.029409800442800445,L_g=0.44930580721350144,A_g=-0.05289659022812763,K_g=-1.1382369799989631,S_h=-0.07762222753958474,B_h=-5.651725040627019,E_h=0.0016420227565272431,L_h=0.6155752722293538,A_h=0.5177942831699034,K_h=-3.100615444141177,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.349, MAE_g(kcal/mol): 0.273, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.804, MAE_h(kcal/mol): 0.638)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.349, MAE_g(kcal/mol): 0.273, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.804, MAE_h(kcal/mol): 0.638)"""), +) + +entry( + index = 405, + label = "CC(C)(C)O + [CH3] <=> C + CC(C)(C)[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.30790125822506165,B_g=-1.730464741158945,E_g=-0.06092344254240143,L_g=0.27547130878364856,A_g=0.09031125160899839,K_g=-0.08196918956914123,S_h=0.15056029194782614,B_h=-3.9995276073762946,E_h=-0.08370650828921694,L_h=0.45258985272655594,A_h=0.5434288973644381,K_h=-1.749150080473177,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.207, MAE_g(kcal/mol): 0.158, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.523, MAE_h(kcal/mol): 0.389)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.207, MAE_g(kcal/mol): 0.158, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.523, MAE_h(kcal/mol): 0.389)"""), +) + +entry( + index = 406, + label = "CC(C)(C)O + [CH3] <=> C + [CH2]C(C)(C)O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.14380893945335474,B_g=-1.4004694803081106,E_g=-0.17779294614648108,L_g=0.24031442869300276,A_g=0.37679290941186094,K_g=0.02640431236165683,S_h=0.2904181141432872,B_h=-3.1621326538410734,E_h=-0.12388475261299292,L_h=0.39665112212361225,A_h=0.8254096535043196,K_h=-1.506783123334515,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.18, MAE_g(kcal/mol): 0.132, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.42700000000000005, MAE_h(kcal/mol): 0.325)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.18, MAE_g(kcal/mol): 0.132, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.42700000000000005, MAE_h(kcal/mol): 0.325)"""), +) + +entry( + index = 407, + label = "CC(C)(C)O + [CH]=O <=> C=O + CC(C)(C)[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.38310443438226244,B_g=-1.5019156987348095,E_g=-0.20611783869657604,L_g=0.360350690470385,A_g=0.3181199177009499,K_g=-0.42952822954782954,S_h=-0.20188816400677145,B_h=-3.3059562542118974,E_h=0.011714073057725602,L_h=0.5779260361689791,A_h=0.516328191423004,K_h=-1.9680155869090425,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.22, MAE_g(kcal/mol): 0.157, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.5489999999999999, MAE_h(kcal/mol): 0.43200000000000005)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.22, MAE_g(kcal/mol): 0.157, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.5489999999999999, MAE_h(kcal/mol): 0.43200000000000005)"""), +) + +entry( + index = 408, + label = "CC(C)(C)O + [CH]=O <=> C=O + [CH2]C(C)(C)O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.1882021975494663,B_g=-1.8104986896221793,E_g=-0.06194237630649646,L_g=0.2604145465429925,A_g=0.8952909166202759,K_g=0.13615594053454028,S_h=0.23139326041312036,B_h=-4.107175393892378,E_h=-0.10324951127538493,L_h=0.5126556315970213,A_h=1.8529053934012423,K_h=-1.505097117825581,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.22899999999999998, MAE_g(kcal/mol): 0.163, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.532, MAE_h(kcal/mol): 0.38799999999999996)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.22899999999999998, MAE_g(kcal/mol): 0.163, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.532, MAE_h(kcal/mol): 0.38799999999999996)"""), +) + +entry( + index = 409, + label = "CC(C)(C)O + [H] <=> [H][H] + CC(C)(C)[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.487160296118442,B_g=-1.5885030773066837,E_g=-0.15253218534740573,L_g=0.3835369314475978,A_g=-0.6602544182161107,K_g=0.027855743191087162,S_h=-0.22221552607753062,B_h=-3.507360607942192,E_h=-0.01679408096073176,L_h=0.5851978512335999,A_h=-0.9093360755555714,K_h=-1.9774425568416054,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.239, MAE_g(kcal/mol): 0.192, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.569, MAE_h(kcal/mol): 0.452)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.239, MAE_g(kcal/mol): 0.192, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.569, MAE_h(kcal/mol): 0.452)"""), +) + +entry( + index = 410, + label = "CC(C)(C)O + [H] <=> [H][H] + [CH2]C(C)(C)O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.0727034897287375,B_g=-0.7957872697582188,E_g=-0.3010032965559003,L_g=0.2027238363025041,A_g=-0.15069224020504704,K_g=0.694648930598369,S_h=0.4464102760133753,B_h=-1.3657157754478622,E_h=-0.1018127413634236,L_h=0.271270955928782,A_h=-0.518893851980078,K_h=-0.7487916988113609,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.105, MAE_g(kcal/mol): 0.08, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.354, MAE_h(kcal/mol): 0.26899999999999996)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.105, MAE_g(kcal/mol): 0.08, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.354, MAE_h(kcal/mol): 0.26899999999999996)"""), +) + +entry( + index = 411, + label = "CC(C)(C)O + [OH] <=> O + CC(C)(C)[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6776935795454782,B_g=-2.926927554886015,E_g=-0.02046664078671457,L_g=0.5134473211403469,A_g=-0.5647825236580267,K_g=-1.055871945658159,S_h=-0.4445849917884856,B_h=-5.453707358832062,E_h=0.2042852240129519,L_h=0.6804718234058523,A_h=-0.6727895026520999,K_h=-3.056793961826357,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.35700000000000004, MAE_g(kcal/mol): 0.282, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.807, MAE_h(kcal/mol): 0.613)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.35700000000000004, MAE_g(kcal/mol): 0.282, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.807, MAE_h(kcal/mol): 0.613)"""), +) + +entry( + index = 412, + label = "CC(C)(C)O + [OH] <=> O + [CH2]C(C)(C)O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.02747455933689334,B_g=-2.020655611081463,E_g=0.6536643358137983,L_g=0.11599717901467456,A_g=0.2813943194411218,K_g=0.5712406578031183,S_h=0.567208905499145,B_h=-4.485778926611659,E_h=0.779051832467363,L_h=0.29258059946996373,A_h=0.6368555939355974,K_h=-1.0666990332090105,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.34600000000000003, MAE_g(kcal/mol): 0.271, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.715, MAE_h(kcal/mol): 0.5539999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.34600000000000003, MAE_g(kcal/mol): 0.271, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.715, MAE_h(kcal/mol): 0.5539999999999999)"""), +) + +entry( + index = 413, + label = "CC(C)(C)O + [O]O <=> OO + CC(C)(C)[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.8144506176962473,B_g=-2.1867051623352807,E_g=-0.2773259148434762,L_g=0.5259530837413982,A_g=-0.38161635125915966,K_g=-1.500053762216247,S_h=-0.578453829197863,B_h=-4.26266908456852,E_h=-0.1601118796788752,L_h=0.6958071430784194,A_h=-0.36876605709758714,K_h=-3.349293926250241,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.302, MAE_g(kcal/mol): 0.235, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6609999999999999, MAE_h(kcal/mol): 0.507)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.302, MAE_g(kcal/mol): 0.235, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6609999999999999, MAE_h(kcal/mol): 0.507)"""), +) + +entry( + index = 414, + label = "CC(C)(C)O + [O]O <=> OO + [CH2]C(C)(C)O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6667125523612023,B_g=-2.4303036365413377,E_g=0.11188479166462194,L_g=0.3691619018692499,A_g=0.5595412456628617,K_g=-0.7110178449524999,S_h=-0.26034857241438203,B_h=-4.879497865241473,E_h=0.04520693901564067,L_h=0.5883939312418404,A_h=1.3096011138352905,K_h=-2.4847029708100368,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.365, MAE_g(kcal/mol): 0.27899999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.728, MAE_h(kcal/mol): 0.555)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.365, MAE_g(kcal/mol): 0.27899999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.728, MAE_h(kcal/mol): 0.555)"""), +) + +entry( + index = 415, + label = "CC(C)(C)O + [O][O] <=> [O]O + CC(C)(C)[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.29959584847887694,B_g=-1.4059453329827796,E_g=-0.2934016108482273,L_g=0.36310694295455564,A_g=-0.627949086573184,K_g=-0.5423733113066705,S_h=-0.13922740274429435,B_h=-3.0870247736474212,E_h=-0.09436499528917501,L_h=0.6371781341199154,A_h=-1.002762772126731,K_h=-2.4750560871154392,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.21600000000000003, MAE_g(kcal/mol): 0.171, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6409999999999999, MAE_h(kcal/mol): 0.49200000000000005)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.21600000000000003, MAE_g(kcal/mol): 0.171, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6409999999999999, MAE_h(kcal/mol): 0.49200000000000005)"""), +) + +entry( + index = 416, + label = "CC(C)(C)O + [O][O] <=> [O]O + [CH2]C(C)(C)O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.7319756264744257,B_g=-0.4990209783508575,E_g=-0.45489161676918793,L_g=0.07463140037591011,A_g=-0.3476763273184403,K_g=0.48759279318377735,S_h=1.262033767107142,B_h=-0.8813044013548564,E_h=-0.13120788088875504,L_h=0.17484610173521342,A_h=-1.259424123797661,K_h=-0.7272181587557374,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.149, MAE_g(kcal/mol): 0.11900000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.551, MAE_h(kcal/mol): 0.39899999999999997)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.149, MAE_g(kcal/mol): 0.11900000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.551, MAE_h(kcal/mol): 0.39899999999999997)"""), +) + +entry( + index = 417, + label = "CC(C)(C)O + [O] <=> [OH] + CC(C)(C)[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.2725757775835224,B_g=-1.3358588170222574,E_g=-0.11706009553117656,L_g=0.3454991810742948,A_g=-1.1505448202141828,K_g=4.184467750788911,S_h=-0.12019753186954112,B_h=-2.9175152458709213,E_h=0.1697587633734728,L_h=0.5495131781140703,A_h=-1.8093111553071908,K_h=2.2875942658981576,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.243, MAE_g(kcal/mol): 0.19399999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.623, MAE_h(kcal/mol): 0.501)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.243, MAE_g(kcal/mol): 0.19399999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.623, MAE_h(kcal/mol): 0.501)"""), +) + +entry( + index = 418, + label = "CC(C)(C)O + [O] <=> [OH] + [CH2]C(C)(C)O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.21199686660164233,B_g=-1.4441443534482414,E_g=-0.15896832811629374,L_g=0.20133837960168424,A_g=0.04081599423367719,K_g=0.6088898938634929,S_h=0.6790936971637671,B_h=-3.397535675181963,E_h=-0.13542289466109061,L_h=0.42250565008018176,A_h=-0.042538652036283896,K_h=-0.9186530886071167,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.243, MAE_g(kcal/mol): 0.174, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.536, MAE_h(kcal/mol): 0.39899999999999997)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.243, MAE_g(kcal/mol): 0.174, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.536, MAE_h(kcal/mol): 0.39899999999999997)"""), +) + +entry( + index = 419, + label = "CC(C)(C)O[O] + C=C(C)C <=> CC(C)(C)OO + [CH2]C(=C)C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.32207836541757806,B_g=0.15616809287971603,E_g=0.2567199953408062,L_g=-0.03425523366630272,A_g=0.0981108597025028,K_g=-0.08276087911246686,S_h=-0.16246495693264865,B_h=0.10599110284208665,E_h=0.3521332462290142,L_h=0.005123990655413139,A_h=0.18543128414782656,K_h=-1.0382275314842255,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.342, MAE_g(kcal/mol): 0.248, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.331, MAE_h(kcal/mol): 0.249)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.342, MAE_g(kcal/mol): 0.248, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.331, MAE_h(kcal/mol): 0.249)"""), +) + +entry( + index = 420, + label = "CC(C)(C)O[O] + C=CC=O <=> CC(C)(C)OO + C=C[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.7299450894049702,B_g=-0.10625499935652853,E_g=-0.7021259985075555,L_g=0.37268052206180824,A_g=-0.03978973001084766,K_g=-1.3480347089802565,S_h=-0.8441682974058964,B_h=0.28664292789502144,E_h=-0.38363222741114616,L_h=0.36886868351987,A_h=-0.014763543891276197,K_h=-2.4012823504114653,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.209, MAE_g(kcal/mol): 0.157, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.35600000000000004, MAE_h(kcal/mol): 0.289)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.209, MAE_g(kcal/mol): 0.157, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.35600000000000004, MAE_h(kcal/mol): 0.289)"""), +) + +entry( + index = 421, + label = "CC(C)(C)O[O] + C=CC <=> CC(C)(C)OO + [CH2]C=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.0027562524841707303,B_g=-0.01611967875715807,E_g=0.07518851523973186,L_g=-0.026440964655329316,A_g=0.32650596249321406,K_g=0.0878775393091455,S_h=0.17892183679159357,B_h=-0.09594104391709178,E_h=0.15174049580408008,L_h=0.02606711125986999,A_h=0.3641112158011817,K_h=-0.804334584642642,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.20800000000000002, MAE_g(kcal/mol): 0.145, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.18, MAE_h(kcal/mol): 0.135)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.20800000000000002, MAE_g(kcal/mol): 0.145, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.18, MAE_h(kcal/mol): 0.135)"""), +) + +entry( + index = 422, + label = "CC(C)(C)O[O] + C=O <=> CC(C)(C)OO + [CH]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4732837377340399,B_g=0.09034790390267086,E_g=-0.5034632363439625,L_g=0.2561482195595155,A_g=0.21229741540975666,K_g=-0.5685137271538855,S_h=-0.4461537099576679,B_h=0.38725347402598753,E_h=-0.35909718202678603,L_h=0.2321776194977115,A_h=0.4251299543071316,K_h=-1.43346387507208,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.141, MAE_g(kcal/mol): 0.11, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.17800000000000002, MAE_h(kcal/mol): 0.141)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.141, MAE_g(kcal/mol): 0.11, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.17800000000000002, MAE_h(kcal/mol): 0.141)"""), +) + +entry( + index = 423, + label = "CC(C)(C)O[O] + CC=CC <=> CC(C)(C)OO + [CH2]C=CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.08036381910628647,B_g=0.021712818771578993,E_g=0.19016676049031137,L_g=-0.06914088678377214,A_g=0.44468028775203405,K_g=-0.1069733843125092,S_h=0.13899282806479046,B_h=-0.13558416475324953,E_h=0.22276531048261786,L_h=-0.014946805359638615,A_h=0.46876084469485546,K_h=-1.0981833534736736,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.314, MAE_g(kcal/mol): 0.223, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.276, MAE_h(kcal/mol): 0.218)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.314, MAE_g(kcal/mol): 0.223, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.276, MAE_h(kcal/mol): 0.218)"""), +) + +entry( + index = 424, + label = "CC(C)(C)O[O] + CC=O <=> CC(C)(C)OO + C[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.535856533491703,B_g=-0.05671575922880037,E_g=-0.6322300744741303,L_g=0.3053355976679878,A_g=0.06241152566550424,K_g=-0.9903962882416352,S_h=-0.5824342682906946,B_h=0.29719878847269654,E_h=-0.3675418704889261,L_h=0.30344433931448767,A_h=0.047230145626361734,K_h=-1.9980777981792133,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.171, MAE_g(kcal/mol): 0.128, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.287, MAE_h(kcal/mol): 0.22899999999999998)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.171, MAE_g(kcal/mol): 0.128, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.287, MAE_h(kcal/mol): 0.22899999999999998)"""), +) + +entry( + index = 425, + label = "CC(C)(C)O[O] + CCC=O <=> CC(C)(C)OO + CC[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.444812236009255,B_g=-0.03235664485406809,E_g=-0.6115361894666462,L_g=0.27002477794391755,A_g=0.1393886728364533,K_g=-0.9745111841639809,S_h=-0.44492952334900704,B_h=0.2892525712045022,E_h=-0.35032995338032813,L_h=0.256140889100781,A_h=0.10119698282972588,K_h=-1.8518717987196782,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.16899999999999998, MAE_g(kcal/mol): 0.121, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.248, MAE_h(kcal/mol): 0.198)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.16899999999999998, MAE_g(kcal/mol): 0.121, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.248, MAE_h(kcal/mol): 0.198)"""), +) + +entry( + index = 426, + label = "CC(C)(C)O[O] + CCCC <=> CC(C)(C)OO + C[CH]CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.09304551271696561,B_g=0.25858926231810286,E_g=0.4938383440255685,L_g=-0.17329204448350014,A_g=-0.2328813435362232,K_g=0.3039501409671679,S_h=0.1737831852187114,B_h=0.06562959704994825,E_h=0.641143912295278,L_h=-0.18089373019117314,A_h=-0.31136856520647854,K_h=-0.43820016223073904,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.39299999999999996, MAE_g(kcal/mol): 0.29, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.389, MAE_h(kcal/mol): 0.298)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.39299999999999996, MAE_g(kcal/mol): 0.29, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.389, MAE_h(kcal/mol): 0.298)"""), +) + +entry( + index = 427, + label = "CC(C)(C)O[O] + CCCC <=> CC(C)(C)OO + [CH2]CCC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.07090019688005134,B_g=0.19426448692289497,E_g=0.6568017721521628,L_g=-0.20511356584995,A_g=-0.2876545312003819,K_g=0.617510513335261,S_h=0.17782959844015356,B_h=0.0007037240385116757,E_h=0.7684886414309533,L_h=-0.16934825768434095,A_h=-0.37654367381488796,K_h=-0.0885006283015777,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.39299999999999996, MAE_g(kcal/mol): 0.28600000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.409, MAE_h(kcal/mol): 0.307)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.39299999999999996, MAE_g(kcal/mol): 0.28600000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.409, MAE_h(kcal/mol): 0.307)"""), +) + +entry( + index = 428, + label = "CC(C)(C)O[O] + CCC <=> CC(C)(C)OO + C[CH]C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.15981866132949535,B_g=-0.08998871142468053,E_g=-0.004559545332856899,L_g=-0.05736083959743607,A_g=0.48881697979243827,K_g=0.1979443772076123,S_h=0.47692697572508475,B_h=-0.36042399505772993,E_h=0.07955013818675735,L_h=-0.059083497400042775,A_h=0.43178601083805457,K_h=-0.47296119754972205,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.205, MAE_g(kcal/mol): 0.142, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.192, MAE_h(kcal/mol): 0.152)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.205, MAE_g(kcal/mol): 0.142, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.192, MAE_h(kcal/mol): 0.152)"""), +) + +entry( + index = 429, + label = "CC(C)(C)O[O] + CCC <=> CC(C)(C)OO + [CH2]CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.004354292488290994,B_g=-0.07430152973285777,E_g=-0.07403763321841589,L_g=0.011574794341770167,A_g=0.3541564528397353,K_g=-0.07361979707054957,S_h=0.23164249601009326,B_h=-0.19613375390019158,E_h=0.06757216861458987,L_h=0.024901568321085026,A_h=0.24730768632571254,K_h=-0.832644816275268,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.153, MAE_g(kcal/mol): 0.107, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.11800000000000001, MAE_h(kcal/mol): 0.085)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.153, MAE_g(kcal/mol): 0.107, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.11800000000000001, MAE_h(kcal/mol): 0.085)"""), +) + +entry( + index = 430, + label = "CC(C)(C)O[O] + CC <=> CC(C)(C)OO + C[CH2]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.10251646540193526,B_g=-0.0967473943778864,E_g=-0.07249823688417159,L_g=-0.009881458374101447,A_g=0.4618702134844287,K_g=0.2860198389025892,S_h=0.34313144290305236,B_h=-0.27440106180841206,E_h=0.025634614194534687,L_h=0.025165464835526903,A_h=0.38407938539395053,K_h=-0.5278956553060398,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.168, MAE_g(kcal/mol): 0.111, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.131, MAE_h(kcal/mol): 0.106)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.168, MAE_g(kcal/mol): 0.111, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.131, MAE_h(kcal/mol): 0.106)"""), +) + +entry( + index = 431, + label = "CC(C)(C)O[O] + CO <=> CC(C)(C)OO + [CH2]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.025825206121631604,B_g=-1.4079832005109696,E_g=-0.5241717822689155,L_g=0.2944571969059948,A_g=-0.590233876384199,K_g=-1.077658069017083,S_h=0.7601099270974238,B_h=-2.474843503812139,E_h=-0.167134459146523,L_h=0.258281383051254,A_h=-1.1458313352479015,K_h=-2.451144130723512,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.265, MAE_g(kcal/mol): 0.23600000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.609, MAE_h(kcal/mol): 0.498)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.265, MAE_g(kcal/mol): 0.23600000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.609, MAE_h(kcal/mol): 0.498)"""), +) + +entry( + index = 432, + label = "CC(C)(C)O[O] + C <=> CC(C)(C)OO + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.04874755058440254,B_g=-0.053717601606391246,E_g=-0.1165029806673548,L_g=0.0572728740926221,A_g=0.21305978311814433,K_g=0.31941007843822133,S_h=0.08907973454160295,B_h=-0.07188980880920838,E_h=0.0356040380734501,L_h=0.13031356492314647,A_h=0.07540842900176675,K_h=-0.7026757829126428,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.092, MAE_g(kcal/mol): 0.067, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.23, MAE_h(kcal/mol): 0.154)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.092, MAE_g(kcal/mol): 0.067, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.23, MAE_h(kcal/mol): 0.154)"""), +) + +entry( + index = 433, + label = "CC(C)(C)O[O] + OO <=> CC(C)(C)OO + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.8217370936783368,B_g=-1.302153367761042,E_g=-0.4074122355458533,L_g=0.40103473644684123,A_g=0.09539858997073905,K_g=-1.0307724549512425,S_h=-0.1861643300212762,B_h=-3.844950224041965,E_h=-0.44710666959315243,L_h=0.5290538677860902,A_h=1.1186280028841846,K_h=-2.9529726747696814,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.146, MAE_g(kcal/mol): 0.12, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.506, MAE_h(kcal/mol): 0.4)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.146, MAE_g(kcal/mol): 0.12, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.506, MAE_h(kcal/mol): 0.4)"""), +) + +entry( + index = 434, + label = "CC(C)(C)O[O] + [O]O <=> CC(C)(C)OO + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-1.0768004053451468,B_g=-5.057290811387954,E_g=0.007990200020601319,L_g=0.7257007537976966,A_g=0.8039607312471826,K_g=-2.5171769030038567,S_h=-0.6080395606502913,B_h=-8.252674426048705,E_h=0.032056096045953726,L_h=0.8555085170681628,A_h=2.172462081014153,K_h=-4.678958505641849,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.595, MAE_g(kcal/mol): 0.478, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.219, MAE_h(kcal/mol): 0.992)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.595, MAE_g(kcal/mol): 0.478, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.219, MAE_h(kcal/mol): 0.992)"""), +) + +entry( + index = 435, + label = "CC(C)(CO)O[O] + OO <=> CC(C)(CO)OO + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3034663306906912,B_g=-4.399653366940059,E_g=0.24768887017990637,L_g=0.4436027103180631,A_g=0.3835442619063323,K_g=-1.067827923854123,S_h=0.7494367791799966,B_h=-9.660027207108506,E_h=0.1588510407765418,L_h=0.7559388960774951,A_h=1.9898750148553115,K_h=-3.956871668000259,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.48200000000000004, MAE_g(kcal/mol): 0.366, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.2770000000000001, MAE_h(kcal/mol): 0.996)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.48200000000000004, MAE_g(kcal/mol): 0.366, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.2770000000000001, MAE_h(kcal/mol): 0.996)"""), +) + +entry( + index = 436, + label = "CC(C)(CO)O[O] + [O]O <=> CC(C)(CO)OO + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.7287722160074508,B_g=-7.947712681776175,E_g=0.21640980275980926,L_g=0.8359361922470568,A_g=1.8212378116682169,K_g=-3.135911602947779,S_h=0.3923628037639317,B_h=-13.97550491640034,E_h=-0.11405460745003294,L_h=1.1643407435525055,A_h=4.230437057512939,K_h=-6.118711914308126,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.9309999999999999, MAE_g(kcal/mol): 0.7340000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.963, MAE_h(kcal/mol): 1.5530000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.9309999999999999, MAE_g(kcal/mol): 0.7340000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.963, MAE_h(kcal/mol): 1.5530000000000002)"""), +) + +entry( + index = 437, + label = "CC(C)(O)CO[O] + OO <=> CC(C)(O)COO + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.03361015329766701,B_g=-2.4873639273306596,E_g=0.025751901534286633,L_g=0.28490560917494573,A_g=-0.8109100061274853,K_g=-0.5863414027961813,S_h=0.6192918148077438,B_h=-4.9030066464030035,E_h=0.37517287803153715,L_h=0.34371054914307764,A_h=-0.6448531244149334,K_h=-2.5240602037555493,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.285, MAE_g(kcal/mol): 0.22, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.778, MAE_h(kcal/mol): 0.606)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.285, MAE_g(kcal/mol): 0.22, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.778, MAE_h(kcal/mol): 0.606)"""), +) + +entry( + index = 438, + label = "CC(C)(O)CO[O] + [O]O <=> CC(C)(O)COO + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-1.1121112250692171,B_g=-5.111352944554867,E_g=0.07642736276586178,L_g=0.7199390132323823,A_g=0.6831547713026782,K_g=-2.524734605959123,S_h=-0.6446771934053054,B_h=-8.411554788660183,E_h=0.08935096151477934,L_h=0.8738346639044045,A_h=1.9785934388629214,K_h=-4.62927265633943,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.593, MAE_g(kcal/mol): 0.48200000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.224, MAE_h(kcal/mol): 1.001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.593, MAE_g(kcal/mol): 0.48200000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.224, MAE_h(kcal/mol): 1.001)"""), +) + +entry( + index = 439, + label = "CC(C)=O + CO[O] <=> COO + [CH2]C(C)=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.7007258808892667,B_g=-0.2469338329302532,E_g=-0.7141846031258025,L_g=0.35044724072008,A_g=-0.053658957936515275,K_g=-1.165337685940397,S_h=-0.6949128271128108,B_h=-0.0911249325285275,E_h=-0.532858375869294,L_h=0.3484826777792349,A_h=-0.028097648329325556,K_h=-2.3118360929331376,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.183, MAE_g(kcal/mol): 0.147, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.259, MAE_h(kcal/mol): 0.213)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.183, MAE_g(kcal/mol): 0.147, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.259, MAE_h(kcal/mol): 0.213)"""), +) + +entry( + index = 440, + label = "CC(C)=O + C[O] <=> CO + [CH2]C(C)=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5708228216552519,B_g=-0.17565978265474255,E_g=-0.5715851893636396,L_g=0.3151070991610718,A_g=0.0598898478608374,K_g=-0.7324007930810266,S_h=-0.5502535544462545,B_h=-0.04308110598263665,E_h=-0.3728051398602947,L_h=0.32731964341274317,A_h=-0.02427847932865281,K_h=-1.8473928884329005,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.177, MAE_g(kcal/mol): 0.128, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.249, MAE_h(kcal/mol): 0.203)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.177, MAE_g(kcal/mol): 0.128, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.249, MAE_h(kcal/mol): 0.203)"""), +) + +entry( + index = 441, + label = "CC(C)=O + [CH3] <=> C + [CH2]C(C)=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.025077499330712946,B_g=-0.15251019397120225,E_g=-0.00501403377439569,L_g=0.034673069814169025,A_g=0.703210906400261,K_g=0.6148202349797007,S_h=0.1228438274726944,B_h=-0.2684120770223283,E_h=0.10534602247345096,L_h=0.07051168256712301,A_h=1.117645721413762,K_h=-0.4030359516813588,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.087, MAE_g(kcal/mol): 0.059000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.114, MAE_h(kcal/mol): 0.091)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.087, MAE_g(kcal/mol): 0.059000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.114, MAE_h(kcal/mol): 0.091)"""), +) + +entry( + index = 442, + label = "CC(C)=O + [H] <=> [H][H] + [CH2]C(C)=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.09812552061997176,B_g=0.00021991376203489864,E_g=-0.1923512371931914,L_g=0.12578334142522754,A_g=0.1449451605572017,K_g=0.9586554019212649,S_h=-0.0060036457035527345,B_h=0.11382736322926355,E_h=0.006025637079756224,L_h=0.15725300077242152,A_h=0.08599361141437988,K_h=-0.21947393451082886,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.035, MAE_g(kcal/mol): 0.026000000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.21899999999999997, MAE_h(kcal/mol): 0.136)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.035, MAE_g(kcal/mol): 0.026000000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.21899999999999997, MAE_h(kcal/mol): 0.136)"""), +) + +entry( + index = 443, + label = "CC(C)=O + [OH] <=> O + [CH2]C(C)=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.05027961645991233,B_g=-2.3996843104073453,E_g=0.4205484175980712,L_g=0.23238287234227742,A_g=0.6955285856465085,K_g=0.08603759416678686,S_h=0.4151312085932783,B_h=-4.862967680795183,E_h=0.5645772708134609,L_h=0.4556393235601065,A_h=1.524288258792493,K_h=-1.6636182879590704,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.39299999999999996, MAE_g(kcal/mol): 0.293, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7879999999999999, MAE_h(kcal/mol): 0.575)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.39299999999999996, MAE_g(kcal/mol): 0.293, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7879999999999999, MAE_h(kcal/mol): 0.575)"""), +) + +entry( + index = 444, + label = "CC(C)=O + [O]O <=> OO + [CH2]C(C)=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.07505656698251091,B_g=-3.1842926305954564,E_g=-0.32393297147740574,L_g=0.3895698989860884,A_g=0.35015402237070015,K_g=-1.6223917880362615,S_h=0.4129907146428052,B_h=-3.745857082869039,E_h=-0.04983245847710804,L_h=0.33627746398629804,A_h=0.3757959670239694,K_h=-2.911966088608907,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.511, MAE_g(kcal/mol): 0.429, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.789, MAE_h(kcal/mol): 0.609)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.511, MAE_g(kcal/mol): 0.429, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.789, MAE_h(kcal/mol): 0.609)"""), +) + +entry( + index = 445, + label = "CC(C)=O + [O][O] <=> [O]O + [CH2]C(C)=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.3953463004688718,B_g=0.4204971043869297,E_g=-0.2795543742987632,L_g=0.008290748828715678,A_g=0.06370168640277565,K_g=0.6905731955419888,S_h=0.42040913888211584,B_h=0.8378347810592913,E_h=0.013722618750977677,L_h=0.10799231807660424,A_h=-0.4745885593887803,K_h=-0.359199808449069,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.09, MAE_g(kcal/mol): 0.07, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.445, MAE_h(kcal/mol): 0.266)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.09, MAE_g(kcal/mol): 0.07, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.445, MAE_h(kcal/mol): 0.266)"""), +) + +entry( + index = 446, + label = "CC(C)=O + [O] <=> [OH] + [CH2]C(C)=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.07345852697839066,B_g=0.44446037398999916,E_g=-0.41127538729893304,L_g=0.13565013888185998,A_g=-0.3969590013904611,K_g=0.7475748426614346,S_h=0.031975460999874264,B_h=1.0278109496225059,E_h=0.010247981310826278,L_h=0.16434888482741428,A_h=-1.1904811593997204,K_h=-0.21596264477700497,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.10099999999999999, MAE_g(kcal/mol): 0.073, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.4, MAE_h(kcal/mol): 0.248)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.10099999999999999, MAE_g(kcal/mol): 0.073, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.4, MAE_h(kcal/mol): 0.248)"""), +) + +entry( + index = 447, + label = "CC(C)C(O)O[O] + OO <=> CC(C)C(O)OO + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.7586951485616658,B_g=-3.7350593171531257,E_g=-0.05798392858986828,L_g=0.5551869531745707,A_g=0.16108683069056326,K_g=-1.6049452962481596,S_h=-0.2912244646040818,B_h=-7.806799273522947,E_h=-0.1391247763220114,L_h=0.8552226291775175,A_h=1.7119699937718103,K_h=-4.185406049506925,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.375, MAE_g(kcal/mol): 0.282, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.016, MAE_h(kcal/mol): 0.777)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.375, MAE_g(kcal/mol): 0.282, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.016, MAE_h(kcal/mol): 0.777)"""), +) + +entry( + index = 448, + label = "CC(C)C(O)O[O] + [O]O <=> CC(C)C(O)OO + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-1.1255113036358768,B_g=-5.298550869257707,E_g=0.06021971850388975,L_g=0.7455369751332445,A_g=0.8611896225873977,K_g=-2.552025903827654,S_h=-0.5821850326937218,B_h=-9.341254878580187,E_h=-0.05868765262837996,L_h=0.9308729633175226,A_h=2.512873923726708,K_h=-4.700158192302013,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.612, MAE_g(kcal/mol): 0.46799999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.3359999999999999, MAE_h(kcal/mol): 1.054)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.612, MAE_g(kcal/mol): 0.46799999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.3359999999999999, MAE_h(kcal/mol): 1.054)"""), +) + +entry( + index = 449, + label = "CC(C)C + CC(C)(C)O[O] <=> CC(C)(C)OO + C[C](C)C", + degeneracy = 1.0, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.14377228715968224,B_g=0.08858126334765719,E_g=0.41916296089725136,L_g=-0.19587718784448424,A_g=0.03978239955211317,K_g=0.3845118824592858,S_h=0.4733350509451814,B_h=-0.212685929722685,E_h=0.48936676419752556,L_h=-0.19514414197103458,A_h=-0.020224735648476176,K_h=-0.29443520552979136,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.326, MAE_g(kcal/mol): 0.221, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.337, MAE_h(kcal/mol): 0.25)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.326, MAE_g(kcal/mol): 0.221, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.337, MAE_h(kcal/mol): 0.25)"""), +) + +entry( + index = 450, + label = "CC(C)C + CC(C)(C)O[O] <=> CC(C)(C)OO + [CH2]C(C)C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.005417209004793005,B_g=-0.09919576759520829,E_g=-0.15855049196842744,L_g=0.022841709416691478,A_g=0.4026327764509615,K_g=-0.17240505897662606,S_h=0.2449766004481426,B_h=-0.23257346426937434,E_h=-0.019865543170485844,L_h=0.033075029810048756,A_h=0.3217851470681982,K_h=-0.878760732173986,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.14300000000000002, MAE_g(kcal/mol): 0.096, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.1, MAE_h(kcal/mol): 0.078)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.14300000000000002, MAE_g(kcal/mol): 0.096, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.1, MAE_h(kcal/mol): 0.078)"""), +) + +entry( + index = 451, + label = "CC(C)C + CC(C)O[O] <=> CC(C)OO + C[C](C)C", + degeneracy = 1.0, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.04868890691452657,B_g=0.24785747073079978,E_g=1.0318207105502755,L_g=-0.3234491612009289,A_g=-0.916959752639448,K_g=0.9463842139997173,S_h=0.38651309769380343,B_h=-0.07259353284772005,E_h=1.090178492535603,L_h=-0.33801478270637375,A_h=-0.9045712773781486,K_h=0.22656981856582162,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.617, MAE_g(kcal/mol): 0.47200000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.642, MAE_h(kcal/mol): 0.503)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.617, MAE_g(kcal/mol): 0.47200000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.642, MAE_h(kcal/mol): 0.503)"""), +) + +entry( + index = 452, + label = "CC(C)C + CC(C)O[O] <=> CC(C)OO + [CH2]C(C)C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.00038851431292832097,B_g=-0.22599804278453087,E_g=0.10225256888749339,L_g=0.018450764634727997,A_g=0.47872293811503647,K_g=-0.05055084343308871,S_h=0.24669925825074931,B_h=-0.40669385058987256,E_h=0.21779525946062914,L_h=0.026426303737860323,A_h=0.4099119219743166,K_h=-0.8276820957120136,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.268, MAE_g(kcal/mol): 0.17800000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.225, MAE_h(kcal/mol): 0.155)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.268, MAE_g(kcal/mol): 0.17800000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.225, MAE_h(kcal/mol): 0.155)"""), +) + +entry( + index = 453, + label = "CC(C)C + CCO[O] <=> CCOO + [CH2]C(C)C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.13681568182064496,B_g=0.05516903243582158,E_g=0.16314668959495682,L_g=-0.041424422308640414,A_g=0.24710243348114663,K_g=0.24136268429203578,S_h=0.11704543461370757,B_h=-0.16211309491339282,E_h=0.26425570691986877,L_h=-0.027973030530839108,A_h=0.19467499261202678,K_h=-0.5752430882721534,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.231, MAE_g(kcal/mol): 0.163, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.21899999999999997, MAE_h(kcal/mol): 0.16699999999999998)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.231, MAE_g(kcal/mol): 0.163, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.21899999999999997, MAE_h(kcal/mol): 0.16699999999999998)"""), +) + +entry( + index = 454, + label = "CC(C)C + CO[O] <=> COO + C[C](C)C", + degeneracy = 1.0, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5830646877418613,B_g=1.456093001185471,E_g=2.3248916399392763,L_g=-0.5844721358188847,A_g=-2.424835114325403,K_g=1.8432878315415826,S_h=-0.1967934951862963,B_h=0.9770988360972582,E_h=2.371154165012684,L_h=-0.6126650801117587,A_h=-2.3372507933656372,K_h=1.0746525809359393,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 1.055, MAE_g(kcal/mol): 0.7140000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.088, MAE_h(kcal/mol): 0.743)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 1.055, MAE_g(kcal/mol): 0.7140000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.088, MAE_h(kcal/mol): 0.743)"""), +) + +entry( + index = 455, + label = "CC(C)C + CO[O] <=> COO + [CH2]C(C)C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.05472187445301728,B_g=-0.09437965620664401,E_g=0.19337017095728642,L_g=-0.040632732765314775,A_g=0.13140580327458645,K_g=0.3621979660714781,S_h=0.2230951811256702,B_h=-0.3977653518512557,E_h=0.295124268650834,L_h=-0.05520568472949406,A_h=0.1770672307317659,K_h=-0.43407311396321746,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.215, MAE_g(kcal/mol): 0.147, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.22699999999999998, MAE_h(kcal/mol): 0.17300000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.215, MAE_g(kcal/mol): 0.147, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.22699999999999998, MAE_h(kcal/mol): 0.17300000000000001)"""), +) + +entry( + index = 456, + label = "CC(C)C + C[CH2] <=> CC + C[C](C)C", + degeneracy = 1.0, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.010680478376161578,B_g=-0.14207162073327903,E_g=-0.2501958870671042,L_g=0.08386044792264136,A_g=0.3979339524021492,K_g=-0.026888122638133612,S_h=0.0880827921537114,B_h=-0.06370901686151015,E_h=-0.04799251333474939,L_h=0.10269972687029767,A_h=0.4266107069714999,K_h=-1.1224984850959987,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.086, MAE_g(kcal/mol): 0.059000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.132, MAE_h(kcal/mol): 0.083)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.086, MAE_g(kcal/mol): 0.059000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.132, MAE_h(kcal/mol): 0.083)"""), +) + +entry( + index = 457, + label = "CC(C)C + C[CH2] <=> CC + [CH2]C(C)C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.00056444532255624,B_g=-0.12364284747475454,E_g=-0.22457593379003848,L_g=0.09249572831187837,A_g=0.3881477899915961,K_g=0.19367071976540076,S_h=0.06128996547912626,B_h=-0.022387220975152684,E_h=-0.012798980950431102,L_h=0.1454436317511475,A_h=0.400309021032126,K_h=-0.857077235237345,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08, MAE_g(kcal/mol): 0.057999999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.183, MAE_h(kcal/mol): 0.11199999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08, MAE_g(kcal/mol): 0.057999999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.183, MAE_h(kcal/mol): 0.11199999999999999)"""), +) + +entry( + index = 458, + label = "CC(C)C + C[O] <=> CO + C[C](C)C", + degeneracy = 1.0, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.1217076063688474,B_g=-0.3079379105187341,E_g=0.05038957334092978,L_g=-0.039437867991591824,A_g=0.9257416422033751,K_g=0.5205651965715431,S_h=0.38439459511953394,B_h=-0.711758221284684,E_h=0.14251877871608334,L_h=-0.05607067886016467,A_h=1.5837089572943228,K_h=-0.28978769469212046,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.16899999999999998, MAE_g(kcal/mol): 0.11599999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.226, MAE_h(kcal/mol): 0.171)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.16899999999999998, MAE_g(kcal/mol): 0.11599999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.226, MAE_h(kcal/mol): 0.171)"""), +) + +entry( + index = 459, + label = "CC(C)C + C[O] <=> CO + [CH2]C(C)C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.1811942789992875,B_g=-0.19572324821105982,E_g=-0.05291125114559662,L_g=0.07493927964275897,A_g=0.8230419153330772,K_g=0.2738879296969973,S_h=-0.06884033797565778,B_h=-0.39780200414492817,E_h=0.006780674329409375,L_h=0.11164288652638354,A_h=1.4909053497155955,K_h=-0.6686038107147024,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.124, MAE_g(kcal/mol): 0.085, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.161, MAE_h(kcal/mol): 0.136)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.124, MAE_g(kcal/mol): 0.085, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.161, MAE_h(kcal/mol): 0.136)"""), +) + +entry( + index = 460, + label = "CC(C)C + [CH2]C(C)C <=> CC(C)C + C[C](C)C", + degeneracy = 1.0, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.10604974651196263,B_g=-0.14360368660878883,E_g=-0.26986350785175867,L_g=0.06716166292545805,A_g=0.5389426566189262,K_g=-0.13097330620925116,S_h=0.14876432955787447,B_h=-0.02046664078671457,E_h=-0.03090521402463776,L_h=0.13175766529384228,A_h=0.4618628830256942,K_h=-1.2387522301663807,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.126, MAE_g(kcal/mol): 0.085, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.19, MAE_h(kcal/mol): 0.12)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.126, MAE_g(kcal/mol): 0.085, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.19, MAE_h(kcal/mol): 0.12)"""), +) + +entry( + index = 461, + label = "CC(C)C + [CH3] <=> C + C[C](C)C", + degeneracy = 1.0, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.009075107913306818,B_g=-0.1304161913454294,E_g=-0.19317224857145496,L_g=0.07455809578856515,A_g=0.3090154879527051,K_g=0.28453175577948636,S_h=0.13234410199260202,B_h=-0.14164645412667823,E_h=-0.011977969572167482,L_h=0.08361854278440298,A_h=0.33193050195674156,K_h=-0.7832448548634949,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.068, MAE_g(kcal/mol): 0.046, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.114, MAE_h(kcal/mol): 0.073)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.068, MAE_g(kcal/mol): 0.046, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.114, MAE_h(kcal/mol): 0.073)"""), +) + +entry( + index = 462, + label = "CC(C)C + [CH3] <=> C + [CH2]C(C)C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.011926656361026003,B_g=-0.12047608930145198,E_g=-0.17849667018499274,L_g=0.09045786078368831,A_g=0.32937217185840223,K_g=0.5068718996555035,S_h=0.1035060773310923,B_h=-0.10871803349131941,E_h=0.002404390464914892,L_h=0.12732273775947184,A_h=0.3362994553625015,K_h=-0.5014913429443829,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.071, MAE_g(kcal/mol): 0.049, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.147, MAE_h(kcal/mol): 0.096)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.071, MAE_g(kcal/mol): 0.049, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.147, MAE_h(kcal/mol): 0.096)"""), +) + +entry( + index = 463, + label = "CC(C)C + [H] <=> [H][H] + C[C](C)C", + degeneracy = 1.0, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.2534432802864862,B_g=0.0926643288627718,E_g=-0.04327169790973356,L_g=-0.004720815425015825,A_g=0.037443983215808746,K_g=1.3514360418330629,S_h=0.4151458695107472,B_h=0.1275866342739137,E_h=0.21609459303422593,L_h=0.004354292488290994,A_h=-0.13459455282409247,K_h=0.24461740797015227,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.068, MAE_g(kcal/mol): 0.057999999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.252, MAE_h(kcal/mol): 0.159)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.068, MAE_g(kcal/mol): 0.057999999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.252, MAE_h(kcal/mol): 0.159)"""), +) + +entry( + index = 464, + label = "CC(C)C + [H] <=> [H][H] + [CH2]C(C)C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.09478283143704132,B_g=0.08669733545289154,E_g=-0.06340846805339578,L_g=0.052354136281774884,A_g=0.029783653838259774,K_g=1.3841518791651213,S_h=0.19452838343733686,B_h=0.20465174694967672,E_h=0.17286687787689933,L_h=0.11513218488400392,A_h=-0.10744986413025148,K_h=0.20568534163124072,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.043, MAE_g(kcal/mol): 0.035, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.32299999999999995, MAE_h(kcal/mol): 0.20199999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.043, MAE_g(kcal/mol): 0.035, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.32299999999999995, MAE_h(kcal/mol): 0.20199999999999999)"""), +) + +entry( + index = 465, + label = "CC(C)C + [OH] <=> O + C[C](C)C", + degeneracy = 1.0, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.8428268234574837,B_g=-2.192987365470744,E_g=0.42381047173492226,L_g=-0.09585307841227782,A_g=1.5884444336368073,K_g=0.8564468157861783,S_h=1.6610746187782,B_h=-4.083087506490822,E_h=0.5987958521860911,L_h=-0.107413211836579,A_h=2.221011709212725,K_h=-0.21086064549779535,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.429, MAE_g(kcal/mol): 0.319, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6709999999999999, MAE_h(kcal/mol): 0.52)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.429, MAE_g(kcal/mol): 0.319, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6709999999999999, MAE_h(kcal/mol): 0.52)"""), +) + +entry( + index = 466, + label = "CC(C)C + [OH] <=> O + [CH2]C(C)C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.29949322205659396,B_g=-1.354390216703065,E_g=0.5012201159712065,L_g=-0.04025887936985545,A_g=1.1627060512547125,K_g=0.910274374273587,S_h=0.5893542213360594,B_h=-2.396876744712033,E_h=0.7013782917166368,L_h=0.011186280028841845,A_h=1.9128099021795486,K_h=-0.13415472530002268,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.337, MAE_g(kcal/mol): 0.263, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.5, MAE_h(kcal/mol): 0.40399999999999997)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.337, MAE_g(kcal/mol): 0.263, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.5, MAE_h(kcal/mol): 0.40399999999999997)"""), +) + +entry( + index = 467, + label = "CC(C)C + [O]OC=O <=> O=COO + C[C](C)C", + degeneracy = 1.0, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.4266473592651724,B_g=0.379805727951739,E_g=1.336679828400521,L_g=-0.4903856979616205,A_g=-1.2305567773012136,K_g=2.1343803478884436,S_h=0.880945208876866,B_h=-0.232155628121508,E_h=1.440992256192408,L_h=-0.47513834379386755,A_h=-1.4522591712673292,K_h=1.4301065249716804,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.75, MAE_g(kcal/mol): 0.557, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7829999999999999, MAE_h(kcal/mol): 0.591)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.75, MAE_g(kcal/mol): 0.557, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7829999999999999, MAE_h(kcal/mol): 0.591)"""), +) + +entry( + index = 468, + label = "CC(C)C + [O]OC=O <=> O=COO + [CH2]C(C)C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.3287417524072355,B_g=0.4000891072700911,E_g=0.37700549271516126,L_g=-0.34653277575585884,A_g=-0.6007530846682017,K_g=1.8297338133414984,S_h=0.7380379158478544,B_h=-0.11241991515224019,E_h=0.5082426954388543,L_h=-0.3022861268344372,A_h=-0.876678881893389,K_h=1.0952438395211403,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.623, MAE_g(kcal/mol): 0.42200000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.612, MAE_h(kcal/mol): 0.429)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.623, MAE_g(kcal/mol): 0.42200000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.612, MAE_h(kcal/mol): 0.429)"""), +) + +entry( + index = 469, + label = "CC(C)C + [O]O <=> OO + C[C](C)C", + degeneracy = 1.0, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.20866150787744636,B_g=-1.276526084025242,E_g=0.906096012794924,L_g=-0.15668122499113082,A_g=-0.2072027465892815,K_g=0.518849869227671,S_h=0.6249729203269786,B_h=-2.154846988675158,E_h=0.9737561469143279,L_h=-0.18433904579638655,A_h=-0.14852975487837056,K_h=-0.41587158492546233,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.616, MAE_g(kcal/mol): 0.45299999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.736, MAE_h(kcal/mol): 0.561)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.616, MAE_g(kcal/mol): 0.45299999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.736, MAE_h(kcal/mol): 0.561)"""), +) + +entry( + index = 470, + label = "CC(C)C + [O]O <=> OO + [CH2]C(C)C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.039613799001219745,B_g=-1.5595184434704839,E_g=0.25210913679680785,L_g=0.07213904440618125,A_g=0.43984951544600087,K_g=0.03616115293727184,S_h=0.24345919549010178,B_h=-2.1627345622734766,E_h=0.3879571980644992,L_h=0.09004735509455651,A_h=0.46969181295413653,K_h=-0.9388411719619204,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.345, MAE_g(kcal/mol): 0.27899999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.457, MAE_h(kcal/mol): 0.354)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.345, MAE_g(kcal/mol): 0.27899999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.457, MAE_h(kcal/mol): 0.354)"""), +) + +entry( + index = 471, + label = "CC(C)C + [O][O] <=> [O]O + C[C](C)C", + degeneracy = 1.0, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.7410947171401395,B_g=0.18504276983489826,E_g=-0.006575421484843471,L_g=-0.13835507815488926,A_g=0.23434010482438802,K_g=1.2643941748196499,S_h=0.8655072627820163,B_h=0.2741005130002977,E_h=0.28140164989985633,L_h=-0.0151960409566115,A_h=-0.26948965445629935,K_h=0.19053328342703618,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.16399999999999998, MAE_g(kcal/mol): 0.125, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.45799999999999996, MAE_h(kcal/mol): 0.29)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.16399999999999998, MAE_g(kcal/mol): 0.125, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.45799999999999996, MAE_h(kcal/mol): 0.29)"""), +) + +entry( + index = 472, + label = "CC(C)C + [O][O] <=> [O]O + [CH2]C(C)C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.6040664520161941,B_g=0.20327362070759133,E_g=-0.047098197369140796,L_g=-0.08364786461934094,A_g=0.18710995919802625,K_g=1.268895076482631,S_h=0.6915847988473492,B_h=0.37224802499647297,E_h=0.26140415847214954,L_h=0.05747812693718802,A_h=-0.2863790313805795,K_h=0.2533553147816722,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.131, MAE_g(kcal/mol): 0.10099999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.494, MAE_h(kcal/mol): 0.312)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.131, MAE_g(kcal/mol): 0.10099999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.494, MAE_h(kcal/mol): 0.312)"""), +) + +entry( + index = 473, + label = "CC(C)C + [O] <=> [OH] + C[C](C)C", + degeneracy = 1.0, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.9301179260678694,B_g=0.06726428934774101,E_g=0.13529094640386966,L_g=-0.2350145070279617,A_g=0.6096815834068186,K_g=2.0292395782595585,S_h=1.316425770917107,B_h=-0.21011293870687667,E_h=0.27119032088270256,L_h=-0.22690701966760843,A_h=0.42196319613382904,K_h=1.3211978995532643,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.265, MAE_g(kcal/mol): 0.20600000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.307, MAE_h(kcal/mol): 0.255)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.265, MAE_g(kcal/mol): 0.20600000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.307, MAE_h(kcal/mol): 0.255)"""), +) + +entry( + index = 474, + label = "CC(C)C + [O] <=> [OH] + [CH2]C(C)C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.6891510865474965,B_g=0.14223289082543797,E_g=0.07889772735938713,L_g=-0.14029764971953085,A_g=0.4721548470889274,K_g=1.867558980411501,S_h=0.9479162798752272,B_h=0.051694394995670176,E_h=0.26340537370666717,L_h=-0.08847130646663974,A_h=0.21478977137948552,K_h=1.0963800606249872,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.20199999999999999, MAE_g(kcal/mol): 0.157, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.256, MAE_h(kcal/mol): 0.203)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.20199999999999999, MAE_g(kcal/mol): 0.157, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.256, MAE_h(kcal/mol): 0.203)"""), +) + +entry( + index = 475, + label = "CC(C)C=O + CO[O] <=> COO + [CH2]C(C)C=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.9877646535559509,B_g=0.7646694724302806,E_g=2.04851135427255,L_g=-0.4995341104622723,A_g=-2.356317316534063,K_g=1.490568148613809,S_h=-0.81390083329116,B_h=0.7347245484998619,E_h=2.2558167272841145,L_h=-0.5053618251561971,A_h=-2.482342563097529,K_h=0.5839516732487354,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 1.187, MAE_g(kcal/mol): 0.797, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.177, MAE_h(kcal/mol): 0.812)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 1.187, MAE_g(kcal/mol): 0.797, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.177, MAE_h(kcal/mol): 0.812)"""), +) + +entry( + index = 476, + label = "CC(C)C=O + [CH3] <=> C + CC(C)[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3541491223810008,B_g=-0.05560885995989137,E_g=-0.2746942801577919,L_g=0.19757052381215295,A_g=-0.17821078229434736,K_g=0.08327401122388163,S_h=-0.38342697456658037,B_h=0.20603720365049655,E_h=0.029849627966870244,L_h=0.19885335409068983,A_h=-0.22845374646058722,K_h=-1.0198354105193734,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.096, MAE_g(kcal/mol): 0.079, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.271, MAE_h(kcal/mol): 0.187)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.096, MAE_g(kcal/mol): 0.079, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.271, MAE_h(kcal/mol): 0.187)"""), +) + +entry( + index = 477, + label = "CC(C)C=O + [H] <=> [H][H] + CC(C)[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.23242685509468436,B_g=0.19599447518423618,E_g=-0.29937593471684204,L_g=0.2059712295218861,A_g=-0.45359412557318196,K_g=0.8570332524849381,S_h=-0.3318352059931931,B_h=0.6817546536843893,E_h=0.12170027591011293,L_h=0.23144457362426185,A_h=-0.6682006354843051,K_h=-0.4064226236166962,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.122, MAE_g(kcal/mol): 0.091, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.467, MAE_h(kcal/mol): 0.29)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.122, MAE_g(kcal/mol): 0.091, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.467, MAE_h(kcal/mol): 0.29)"""), +) + +entry( + index = 478, + label = "CC(C)C=O + [OH] <=> O + CC(C)[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.37517287803153715,B_g=-1.569509858725603,E_g=0.25222642413655977,L_g=0.2558550012101356,A_g=1.7755543928348336,K_g=-0.1288621340937161,S_h=-0.6074531239515316,B_h=-2.1686868947658873,E_h=0.7796089473311848,L_h=0.3246220345984484,A_h=2.920403446612313,K_h=-1.3416058966701028,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.294, MAE_g(kcal/mol): 0.205, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.501, MAE_h(kcal/mol): 0.371)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.294, MAE_g(kcal/mol): 0.205, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.501, MAE_h(kcal/mol): 0.371)"""), +) + +entry( + index = 479, + label = "CC(C)C=O + [OH] <=> O + C[C](C)C=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.46971380433034005,B_g=-1.786704020570003,E_g=-0.09547189455808403,L_g=0.11754390580765332,A_g=0.9922142420077903,K_g=-0.12268988783926996,S_h=1.0431169474601347,B_h=-2.6650029338437156,E_h=0.20160227611612608,L_h=0.0540401417907091,A_h=1.177337646888768,K_h=-1.1870871570056485,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.34, MAE_g(kcal/mol): 0.237, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.49700000000000005, MAE_h(kcal/mol): 0.358)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.34, MAE_g(kcal/mol): 0.237, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.49700000000000005, MAE_h(kcal/mol): 0.358)"""), +) + +entry( + index = 480, + label = "CC(C)C=O + [OH] <=> O + [CH2]C(C)C=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.04700290140559235,B_g=-0.8741278822537842,E_g=0.15768549783775684,L_g=0.11309431735581389,A_g=1.0167346264746815,K_g=0.4394610011330725,S_h=-0.08042246277616243,B_h=-1.339941882537372,E_h=0.5425052595638915,L_h=0.19056993572070868,A_h=1.5554940216252453,K_h=-0.6201714698558833,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.242, MAE_g(kcal/mol): 0.185, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.369, MAE_h(kcal/mol): 0.285)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.242, MAE_g(kcal/mol): 0.185, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.369, MAE_h(kcal/mol): 0.285)"""), +) + +entry( + index = 481, + label = "CC(C)C=O + [O]O <=> OO + CC(C)[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5552969100555881,B_g=-1.500112405886123,E_g=-0.20679224090014972,L_g=0.35651686055224324,A_g=0.27325751024583056,K_g=-0.8183504217429994,S_h=-0.5980628063126414,B_h=-1.6495657985650405,E_h=0.07884641414824566,L_h=0.3455431638267018,A_h=0.43045186734837615,K_h=-1.9148404392490042,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.267, MAE_g(kcal/mol): 0.21899999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.419, MAE_h(kcal/mol): 0.337)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.267, MAE_g(kcal/mol): 0.21899999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.419, MAE_h(kcal/mol): 0.337)"""), +) + +entry( + index = 482, + label = "CC(C)C=O + [O][O] <=> [O]O + CC(C)[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.11859949186542086,B_g=0.3037375576638675,E_g=-0.43920443507736506,L_g=0.19923453794488372,A_g=-0.3509457119140258,K_g=0.20990035540357627,S_h=-0.30910345345751905,B_h=0.9827139674878826,E_h=0.010203998558419297,L_h=0.31242415126424605,A_h=-0.7467391703657019,K_h=-1.0613258069566245,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.121, MAE_g(kcal/mol): 0.095, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.657, MAE_h(kcal/mol): 0.40299999999999997)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.121, MAE_g(kcal/mol): 0.095, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.657, MAE_h(kcal/mol): 0.40299999999999997)"""), +) + +entry( + index = 483, + label = "CC(C)C=O + [O] <=> [OH] + CC(C)[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.1590123108687007,B_g=0.2931963580036614,E_g=-0.23272740390279878,L_g=0.08331066351755412,A_g=0.1004712674150107,K_g=1.2959004864605164,S_h=0.17031587823729452,B_h=0.703152262730385,E_h=0.09311148684557609,L_h=0.10760380376367591,A_h=0.05538161573912198,K_h=0.456680248700405,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.057, MAE_g(kcal/mol): 0.044000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.259, MAE_h(kcal/mol): 0.154)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.057, MAE_g(kcal/mol): 0.044000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.259, MAE_h(kcal/mol): 0.154)"""), +) + +entry( + index = 484, + label = "CC(C)CO + CO[O] <=> COO + CC(C)C[O]", + degeneracy = 1.0, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.8684027939821424,B_g=-1.4035262816003957,E_g=-0.26268698875068647,L_g=0.43103097358840137,A_g=-0.19194073150405958,K_g=-1.2033094621850895,S_h=-0.7566132982810688,B_h=-3.182899843435902,E_h=-0.10238451714471433,L_h=0.5965234099783971,A_h=0.10001677897347191,K_h=-2.906072399786372,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.192, MAE_g(kcal/mol): 0.146, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.49, MAE_h(kcal/mol): 0.35200000000000004)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.192, MAE_g(kcal/mol): 0.146, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.49, MAE_h(kcal/mol): 0.35200000000000004)"""), +) + +entry( + index = 485, + label = "CC(C)CO + C[CH2] <=> CC + CC(C)C[O]", + degeneracy = 1.0, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4001330900224981,B_g=-1.3627689310365947,E_g=0.20878612567593277,L_g=0.16586628978545503,A_g=0.12037346287916903,K_g=0.010812426633382517,S_h=-0.28736864330973655,B_h=-3.2167152495781357,E_h=0.3595516704683248,L_h=0.3705840108637422,A_h=0.6785292518412108,K_h=-1.6137271858120865,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.28, MAE_g(kcal/mol): 0.228, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.565, MAE_h(kcal/mol): 0.406)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.28, MAE_g(kcal/mol): 0.228, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.565, MAE_h(kcal/mol): 0.406)"""), +) + +entry( + index = 486, + label = "CC(C)CO + C[CH2] <=> CC + CC(C)[CH]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.36234457524616803,B_g=1.1561452906873382,E_g=-0.21675433432033062,L_g=0.05270599830103072,A_g=-0.51077903416099,K_g=0.36258648038440644,S_h=-0.5725014967054517,B_h=1.969393713151128,E_h=0.030003567600294673,L_h=0.06417816622051793,A_h=-0.9087716302330153,K_h=-0.47631121719138697,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.188, MAE_g(kcal/mol): 0.133, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.371, MAE_h(kcal/mol): 0.27899999999999997)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.188, MAE_g(kcal/mol): 0.133, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.371, MAE_h(kcal/mol): 0.27899999999999997)"""), +) + +entry( + index = 487, + label = "CC(C)CO + C[CH2] <=> CC + C[C](C)CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.31292262245819186,B_g=-0.8663575959952179,E_g=0.21886550643586564,L_g=0.0963442191474891,A_g=0.20133104914294972,K_g=0.014448334165692842,S_h=-0.06816593577208409,B_h=-2.26345506528546,E_h=0.28492760055114924,L_h=0.2617853423263434,A_h=0.8116943652120764,K_h=-1.5659619166981067,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.257, MAE_g(kcal/mol): 0.198, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.424, MAE_h(kcal/mol): 0.311)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.257, MAE_g(kcal/mol): 0.198, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.424, MAE_h(kcal/mol): 0.311)"""), +) + +entry( + index = 488, + label = "CC(C)CO + C[CH2] <=> CC + [CH2]C(C)CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4248294054990172,B_g=-1.42989394166838,E_g=-0.05456793481959285,L_g=0.24515253145777055,A_g=0.6842250182779147,K_g=-0.22460525562497652,S_h=-0.20104516125230437,B_h=-3.3834685248704646,E_h=-0.08207914645015868,L_h=0.4775793865524549,A_h=1.6112201689248884,K_h=-1.8485071181605441,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.214, MAE_g(kcal/mol): 0.161, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.51, MAE_h(kcal/mol): 0.354)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.214, MAE_g(kcal/mol): 0.161, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.51, MAE_h(kcal/mol): 0.354)"""), +) + +entry( + index = 489, + label = "CC(C)CO + C[O] <=> CO + CC(C)C[O]", + degeneracy = 1.0, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-1.0430143210378517,B_g=-1.6160582716896563,E_g=-0.2739978865780147,L_g=0.4945493985228146,A_g=-0.4133645680382645,K_g=-1.2537503487371606,S_h=-0.944324355095324,B_h=-3.4222099992822796,E_h=-0.10826354504978063,L_h=0.6449557508372162,A_h=-0.15276676002690961,K_h=-3.0673351614865627,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.22399999999999998, MAE_g(kcal/mol): 0.174, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.524, MAE_h(kcal/mol): 0.391)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.22399999999999998, MAE_g(kcal/mol): 0.174, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.524, MAE_h(kcal/mol): 0.391)"""), +) + +entry( + index = 490, + label = "CC(C)CO + C[O] <=> CO + CC(C)[CH]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.06739623760496194,B_g=0.6194970676523095,E_g=0.08192520681673424,L_g=-0.061231321809250276,A_g=-0.4481256033572475,K_g=0.5652663339345035,S_h=0.34395978474005046,B_h=0.8985529707571268,E_h=0.5141437147201241,L_h=-0.14227687357784494,A_h=-0.2013017273080117,K_h=-0.30881756556687373,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.21899999999999997, MAE_g(kcal/mol): 0.18, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.36, MAE_h(kcal/mol): 0.32299999999999995)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.21899999999999997, MAE_g(kcal/mol): 0.18, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.36, MAE_h(kcal/mol): 0.32299999999999995)"""), +) + +entry( + index = 491, + label = "CC(C)CO + C[O] <=> CO + C[C](C)CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6681200004382256,B_g=-1.4533807314537073,E_g=0.17788091165129502,L_g=0.2624157617775101,A_g=0.3893939679764606,K_g=-0.547959120862357,S_h=-0.44668883344528615,B_h=-3.5346812276456605,E_h=0.1319189353860012,L_h=0.44869004867980367,A_h=1.6574167198696863,K_h=-2.19785479007045,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.282, MAE_g(kcal/mol): 0.203, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6, MAE_h(kcal/mol): 0.419)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.282, MAE_g(kcal/mol): 0.203, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6, MAE_h(kcal/mol): 0.419)"""), +) + +entry( + index = 492, + label = "CC(C)CO + C[O] <=> CO + [CH2]C(C)CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.58366578535809,B_g=-1.3570291818474838,E_g=0.5539774274833786,L_g=0.13973320439697462,A_g=0.163857744092203,K_g=0.05895887960155633,S_h=-0.377635912166328,B_h=-3.4797394394306083,E_h=0.5858136097672976,L_h=0.34615892236039947,A_h=1.6463257358043928,K_h=-1.6160875935245944,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.32899999999999996, MAE_g(kcal/mol): 0.255, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.593, MAE_h(kcal/mol): 0.43700000000000006)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.32899999999999996, MAE_g(kcal/mol): 0.255, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.593, MAE_h(kcal/mol): 0.43700000000000006)"""), +) + +entry( + index = 493, + label = "CC(C)CO + [CH2]O <=> CO + CC(C)C[O]", + degeneracy = 1.0, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.8380986775737334,B_g=-3.2263328114377945,E_g=1.7037452190717048,L_g=0.11759521901879481,A_g=-0.8747436407874819,K_g=0.0748293227617415,S_h=-0.4486020831749898,B_h=-7.45521581169902,E_h=1.8944104507559618,L_h=0.46925198543006674,A_h=0.5145908727029284,K_h=-2.210807710654305,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.867, MAE_g(kcal/mol): 0.643, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.44, MAE_h(kcal/mol): 1.068)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.867, MAE_g(kcal/mol): 0.643, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.44, MAE_h(kcal/mol): 1.068)"""), +) + +entry( + index = 494, + label = "CC(C)CO + [CH2]O <=> CO + CC(C)[CH]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.152950021495272,B_g=-1.4818009199673507,E_g=0.2802727592547439,L_g=0.26623493077818283,A_g=-0.3709212119655291,K_g=-1.0821516402213294,S_h=0.5210270154718164,B_h=-2.8043476239277623,E_h=0.5151406571080156,L_h=0.19590650967942222,A_h=-0.3081651547395035,K_h=-2.347366826419243,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.5329999999999999, MAE_g(kcal/mol): 0.41700000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.853, MAE_h(kcal/mol): 0.6709999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.5329999999999999, MAE_g(kcal/mol): 0.41700000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.853, MAE_h(kcal/mol): 0.6709999999999999)"""), +) + +entry( + index = 495, + label = "CC(C)CO + [CH2]O <=> CO + C[C](C)CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.702118668048821,B_g=-2.489130567885673,E_g=0.5909669222576487,L_g=0.2910778554293919,A_g=0.2509362633992883,K_g=-0.9772087929782756,S_h=-0.19405190361959454,B_h=-5.144442635282385,E_h=0.5406946362564709,L_h=0.43740114222867893,A_h=1.2472628927571312,K_h=-2.9195091306467043,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.505, MAE_g(kcal/mol): 0.408, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.902, MAE_h(kcal/mol): 0.7490000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.505, MAE_g(kcal/mol): 0.408, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.902, MAE_h(kcal/mol): 0.7490000000000001)"""), +) + +entry( + index = 496, + label = "CC(C)CO + [CH2]O <=> CO + [CH2]C(C)CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5056330521293735,B_g=-2.783976279104596,E_g=-0.07827463836695493,L_g=0.4106083155540938,A_g=0.11295503863985845,K_g=-0.7547147094688342,S_h=0.14196899431099608,B_h=-5.376737542119847,E_h=0.08291481874589128,L_h=0.5300801320089197,A_h=0.9760725718744286,K_h=-2.6364507970728517,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.56, MAE_g(kcal/mol): 0.44, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.953, MAE_h(kcal/mol): 0.775)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.56, MAE_g(kcal/mol): 0.44, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.953, MAE_h(kcal/mol): 0.775)"""), +) + +entry( + index = 497, + label = "CC(C)CO + [CH3] <=> C + CC(C)C[O]", + degeneracy = 1.0, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4987644122951502,B_g=-1.4453685400569025,E_g=0.03263520228597896,L_g=0.2558843230450736,A_g=0.1412726007312189,K_g=-0.05639321904448251,S_h=-0.23749953253895606,B_h=-3.4802085887896164,E_h=0.028295570715156964,L_h=0.4401500642541152,A_h=0.6537156490249397,K_h=-1.697946826212718,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.209, MAE_g(kcal/mol): 0.166, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.515, MAE_h(kcal/mol): 0.366)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.209, MAE_g(kcal/mol): 0.166, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.515, MAE_h(kcal/mol): 0.366)"""), +) + +entry( + index = 498, + label = "CC(C)CO + [CH3] <=> C + CC(C)[CH]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.1755718171499286,B_g=0.8086229030023223,E_g=-0.24705845072873966,L_g=0.0418935716676482,A_g=-0.34497138804541105,K_g=0.5808508892040434,S_h=-0.17019859089754258,B_h=1.3481959790724152,E_h=-0.04647510837670858,L_h=0.008320070663653667,A_h=-0.897299462313528,K_h=-0.21369753302804553,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.152, MAE_g(kcal/mol): 0.113, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.297, MAE_h(kcal/mol): 0.23199999999999998)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.152, MAE_g(kcal/mol): 0.113, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.297, MAE_h(kcal/mol): 0.23199999999999998)"""), +) + +entry( + index = 499, + label = "CC(C)CO + [CH3] <=> C + C[C](C)CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.24338589090275684,B_g=-1.0535335293218546,E_g=-0.05651783684296896,L_g=0.17766832834799462,A_g=0.46216343183380854,K_g=0.027929047778432133,S_h=0.04876221150187154,B_h=-2.613880314629337,E_h=-0.041035907995712086,L_h=0.3358303060034938,A_h=1.074205422953135,K_h=-1.523415934203088,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.192, MAE_g(kcal/mol): 0.14, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.41, MAE_h(kcal/mol): 0.29600000000000004)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.192, MAE_g(kcal/mol): 0.14, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.41, MAE_h(kcal/mol): 0.29600000000000004)"""), +) + +entry( + index = 500, + label = "CC(C)CO + [CH3] <=> C + [CH2]C(C)CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4471799741804975,B_g=0.8057347022609308,E_g=-0.07808404643985802,L_g=0.07059231761320246,A_g=0.26722454270733986,K_g=0.6718878562277569,S_h=-0.7435724121923993,B_h=1.3149156964178006,E_h=0.08567107123006203,L_h=0.1454289708336785,A_h=0.49199839888320973,K_h=-0.22446597690902106,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.122, MAE_g(kcal/mol): 0.095, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.319, MAE_h(kcal/mol): 0.237)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.122, MAE_g(kcal/mol): 0.095, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.319, MAE_h(kcal/mol): 0.237)"""), +) + +entry( + index = 501, + label = "CC(C)CO + [CH]=O <=> C=O + CC(C)C[O]", + degeneracy = 1.0, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.42329733962350746,B_g=-1.1234514447314832,E_g=-0.10535335293218547,L_g=0.29653904718659185,A_g=0.6275972245539283,K_g=0.0668024704474677,S_h=-0.32391831055993675,B_h=-2.8295424105982274,E_h=0.07536444624935976,L_h=0.5228156474030335,A_h=1.1361624601771003,K_h=-1.3566553284520242,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.207, MAE_g(kcal/mol): 0.141, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.513, MAE_h(kcal/mol): 0.35700000000000004)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.207, MAE_g(kcal/mol): 0.141, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.513, MAE_h(kcal/mol): 0.35700000000000004)"""), +) + +entry( + index = 502, + label = "CC(C)CO + [CH]=O <=> C=O + CC(C)[CH]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3783689580397777,B_g=-1.502172264790517,E_g=-0.2468018846730323,L_g=0.33028847920021426,A_g=0.12940458804006885,K_g=-0.3145719756734536,S_h=-0.11482430561715509,B_h=-3.2378489621096893,E_h=-0.13134715960471047,L_h=0.4961840908206074,A_h=0.13958659522228467,K_h=-1.7653210724414765,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.195, MAE_g(kcal/mol): 0.14300000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.461, MAE_h(kcal/mol): 0.331)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.195, MAE_g(kcal/mol): 0.14300000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.461, MAE_h(kcal/mol): 0.331)"""), +) + +entry( + index = 503, + label = "CC(C)CO + [CH]=O <=> C=O + C[C](C)CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3644630778204375,B_g=-1.6749291857863988,E_g=-0.036271109818289286,L_g=0.25982810984423277,A_g=1.12204399665446,K_g=-0.03452646063947909,S_h=-0.09996546576233042,B_h=-3.870768099704862,E_h=-0.1340667597952087,L_h=0.5056330521293735,A_h=2.2926229605900224,K_h=-1.6801191505704223,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.235, MAE_g(kcal/mol): 0.165, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.56, MAE_h(kcal/mol): 0.382)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.235, MAE_g(kcal/mol): 0.165, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.56, MAE_h(kcal/mol): 0.382)"""), +) + +entry( + index = 504, + label = "CC(C)CO + [CH]=O <=> C=O + [CH2]C(C)CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3634734658912805,B_g=-1.7079675633027749,E_g=-0.07957212956296082,L_g=0.28115241430288346,A_g=1.15714223307523,K_g=0.05537428528038748,S_h=-0.07922759800243949,B_h=-3.8918138467316017,E_h=-0.1751539810020623,L_h=0.5549303871188633,A_h=2.3333289979426817,K_h=-1.5184165613461613,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.237, MAE_g(kcal/mol): 0.16399999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.5479999999999999, MAE_h(kcal/mol): 0.376)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.237, MAE_g(kcal/mol): 0.16399999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.5479999999999999, MAE_h(kcal/mol): 0.376)"""), +) + +entry( + index = 505, + label = "CC(C)CO + [H] <=> [H][H] + CC(C)C[O]", + degeneracy = 1.0, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6671597103440066,B_g=-1.3026958217073947,E_g=-0.07574563010355359,L_g=0.36921321508039134,A_g=-0.41361380363523736,K_g=0.1900934559029664,S_h=-0.5633897364984723,B_h=-3.015523479151141,E_h=0.12317369811574673,L_h=0.57711235524945,A_h=-0.3813817765796558,K_h=-1.807588497504584,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.21600000000000003, MAE_g(kcal/mol): 0.17300000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.546, MAE_h(kcal/mol): 0.415)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.21600000000000003, MAE_g(kcal/mol): 0.17300000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.546, MAE_h(kcal/mol): 0.415)"""), +) + +entry( + index = 506, + label = "CC(C)CO + [H] <=> [H][H] + CC(C)[CH]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.5039250552442357,B_g=0.3791166648306963,E_g=-0.3549114900893885,L_g=0.05133520251767984,A_g=-0.8163931892608888,K_g=1.323836864697683,S_h=0.6981895421671308,B_h=1.037186606343927,E_h=0.23019839563939745,L_h=-0.018656017479293904,A_h=-1.7928542754482457,K_h=0.3598522192764392,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.16, MAE_g(kcal/mol): 0.127, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.555, MAE_h(kcal/mol): 0.396)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.16, MAE_g(kcal/mol): 0.127, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.555, MAE_h(kcal/mol): 0.396)"""), +) + +entry( + index = 507, + label = "CC(C)CO + [H] <=> [H][H] + C[C](C)CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.13611195778213328,B_g=0.5128975367352596,E_g=-0.2784548054885887,L_g=0.04962720563254213,A_g=-0.2625550404934655,K_g=1.1415283559707519,S_h=0.20235731336577928,B_h=0.9849937401543111,E_h=-0.015115405910532034,L_h=0.04289784451427423,A_h=-0.8057347022609308,K_h=0.08176393672457534,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.076, MAE_g(kcal/mol): 0.063, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.324, MAE_h(kcal/mol): 0.21600000000000003)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.076, MAE_g(kcal/mol): 0.063, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.324, MAE_h(kcal/mol): 0.21600000000000003)"""), +) + +entry( + index = 508, + label = "CC(C)CO + [H] <=> [H][H] + [CH2]C(C)CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.30794524097746856,B_g=1.120255364723243,E_g=-0.12646507408753574,L_g=0.06734492439382048,A_g=-0.12487436454214997,K_g=1.4723372977411155,S_h=-0.6197389727905479,B_h=1.8342860282156206,E_h=0.10515543054635404,L_h=0.16021450610115817,A_h=-0.27525139502161367,K_h=0.4350334040574365,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.145, MAE_g(kcal/mol): 0.114, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.478, MAE_h(kcal/mol): 0.34)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.145, MAE_g(kcal/mol): 0.114, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.478, MAE_h(kcal/mol): 0.34)"""), +) + +entry( + index = 509, + label = "CC(C)CO + [OH] <=> O + CC(C)C[O]", + degeneracy = 1.0, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6442666877161736,B_g=-2.782041037998689,E_g=0.10644559128362543,L_g=0.427483031560905,A_g=0.09149878592398683,K_g=-0.8365226289458165,S_h=-0.361384285151949,B_h=-5.342797518179128,E_h=0.33456946710116037,L_h=0.5693713908258216,A_h=0.5928288587762108,K_h=-2.6843186926091143,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.322, MAE_g(kcal/mol): 0.244, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7440000000000001, MAE_h(kcal/mol): 0.555)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.322, MAE_g(kcal/mol): 0.244, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7440000000000001, MAE_h(kcal/mol): 0.555)"""), +) + +entry( + index = 510, + label = "CC(C)CO + [OH] <=> O + CC(C)[CH]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.11693547773269011,B_g=0.014360368660878883,E_g=0.3455065115330293,L_g=0.047809251866386966,A_g=1.387025418989044,K_g=0.6257059662004282,S_h=0.11352681442114919,B_h=-0.798638818205938,E_h=0.793353557458366,L_h=0.10635029532007699,A_h=1.748365721388586,K_h=-0.4705714680022761,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.19699999999999998, MAE_g(kcal/mol): 0.152, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.37200000000000005, MAE_h(kcal/mol): 0.271)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.19699999999999998, MAE_g(kcal/mol): 0.152, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.37200000000000005, MAE_h(kcal/mol): 0.271)"""), +) + +entry( + index = 511, + label = "CC(C)CO + [OH] <=> O + C[C](C)CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.0355893771559811,B_g=-3.049155623825011,E_g=0.21294982623712685,L_g=0.2732355188696271,A_g=1.0568395662111125,K_g=-0.3072781692326294,S_h=0.5782485763532971,B_h=-6.097666167281387,E_h=0.2755299524535245,L_h=0.42537185944537,A_h=2.161832915849133,K_h=-2.0132738391358247,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.39899999999999997, MAE_g(kcal/mol): 0.29, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.846, MAE_h(kcal/mol): 0.633)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.39899999999999997, MAE_g(kcal/mol): 0.29, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.846, MAE_h(kcal/mol): 0.633)"""), +) + +entry( + index = 512, + label = "CC(C)CO + [OH] <=> O + [CH2]C(C)CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.06809996164347362,B_g=-1.7011868889733657,E_g=1.7355667404381547,L_g=-0.16972944153853478,A_g=0.1949535500439377,K_g=1.4772487050932284,S_h=0.5451149028733723,B_h=-4.209361988651262,E_h=1.9436931248279827,L_h=0.021602861890561546,A_h=1.1095748863470811,K_h=-0.10091842539781501,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.55, MAE_g(kcal/mol): 0.431, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.841, MAE_h(kcal/mol): 0.675)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.55, MAE_g(kcal/mol): 0.431, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.841, MAE_h(kcal/mol): 0.675)"""), +) + +entry( + index = 513, + label = "CC(C)CO + [O]O <=> OO + CC(C)C[O]", + degeneracy = 1.0, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.32376437092651233,B_g=-3.7329994582487327,E_g=-0.043169071487450604,L_g=0.34511799722010095,A_g=0.007616346625141991,K_g=-1.101027571462658,S_h=0.8734974628026175,B_h=-6.086963697529023,E_h=0.2790119203524104,L_h=0.42089294915859254,A_h=0.40669385058987256,K_h=-2.884022379913006,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.46799999999999997, MAE_g(kcal/mol): 0.368, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.96, MAE_h(kcal/mol): 0.725)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.46799999999999997, MAE_g(kcal/mol): 0.368, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.96, MAE_h(kcal/mol): 0.725)"""), +) + +entry( + index = 514, + label = "CC(C)CO + [O][O] <=> [O]O + CC(C)C[O]", + degeneracy = 1.0, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.37490898151709523,B_g=-1.158813577666695,E_g=-0.20450513777498677,L_g=0.32783277552415796,A_g=-0.14383826128829272,K_g=-0.09604367033937473,S_h=-0.3398180755550599,B_h=-2.6811446039770774,E_h=0.020884476934580874,L_h=0.6228910700463813,A_h=-0.2039700142873685,K_h=-1.8668259345380513,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.195, MAE_g(kcal/mol): 0.147, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.617, MAE_h(kcal/mol): 0.45399999999999996)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.195, MAE_g(kcal/mol): 0.147, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.617, MAE_h(kcal/mol): 0.45399999999999996)"""), +) + +entry( + index = 515, + label = "CC(C)CO + [O][O] <=> [O]O + CC(C)[CH]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.2554298346035348,B_g=-0.48455798326769567,E_g=-0.3401039634457053,L_g=0.1707776971375678,A_g=-0.6714260373274836,K_g=0.353650651187055,S_h=0.4752702920510885,B_h=-1.0444217691148754,E_h=0.12023418416321359,L_h=0.31921948651112436,A_h=-1.6290551750259186,K_h=-1.0650790018286866,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.139, MAE_g(kcal/mol): 0.105, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6509999999999999, MAE_h(kcal/mol): 0.462)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.139, MAE_g(kcal/mol): 0.105, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6509999999999999, MAE_h(kcal/mol): 0.462)"""), +) + +entry( + index = 516, + label = "CC(C)CO + [O][O] <=> [O]O + C[C](C)CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.133494984013918,B_g=1.5547683062105302,E_g=-0.2024672702467967,L_g=-0.056767072439941835,A_g=-0.4880032988729091,K_g=1.0998620285238732,S_h=-0.26922575794185744,B_h=2.5605878796295465,E_h=0.17915641147109745,L_h=0.06267542217994612,A_h=-1.3970901388315078,K_h=0.19416919095934654,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.195, MAE_g(kcal/mol): 0.156, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6940000000000001, MAE_h(kcal/mol): 0.489)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.195, MAE_g(kcal/mol): 0.156, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6940000000000001, MAE_h(kcal/mol): 0.489)"""), +) + +entry( + index = 517, + label = "CC(C)CO + [O][O] <=> [O]O + [CH2]C(C)CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.10706134981732318,B_g=-1.1822124019472082,E_g=-0.09555252960416347,L_g=0.16310270684254985,A_g=0.6271720579473276,K_g=0.48517374180139344,S_h=0.3122188984196801,B_h=-2.948002623747693,E_h=-0.040823324692411685,L_h=0.5130734677448876,A_h=0.9365760602129609,K_h=-1.227155444448407,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.251, MAE_g(kcal/mol): 0.184, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.617, MAE_h(kcal/mol): 0.451)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.251, MAE_g(kcal/mol): 0.184, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.617, MAE_h(kcal/mol): 0.451)"""), +) + +entry( + index = 518, + label = "CC(C)CO + [O] <=> [OH] + CC(C)C[O]", + degeneracy = 1.0, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.2528128608353195,B_g=0.6418183144988517,E_g=-0.27480423703880935,L_g=0.15069224020504704,A_g=-0.35229451632117315,K_g=0.8626337229580935,S_h=-0.6494419915827282,B_h=1.3950376103858486,E_h=0.09957695144940212,L_h=0.19957173904667053,A_h=-1.162933295475482,K_h=0.11227330597755025,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.132, MAE_g(kcal/mol): 0.10099999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.431, MAE_h(kcal/mol): 0.306)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.132, MAE_g(kcal/mol): 0.10099999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.431, MAE_h(kcal/mol): 0.306)"""), +) + +entry( + index = 519, + label = "CC(C)CO + [O] <=> [OH] + CC(C)[CH]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=1.1007123617370749,B_g=0.8069662193283261,E_g=-0.24550439347702635,L_g=-0.15579423948425672,A_g=-0.3336604902180827,K_g=1.8063716413546576,S_h=1.3719539958309188,B_h=1.5673620343163952,E_h=0.27264908217086736,L_h=-0.2206834602020208,A_h=-1.2060510537517912,K_h=1.213931296891375,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.17600000000000002, MAE_g(kcal/mol): 0.147, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.446, MAE_h(kcal/mol): 0.34700000000000003)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.17600000000000002, MAE_g(kcal/mol): 0.147, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.446, MAE_h(kcal/mol): 0.34700000000000003)"""), +) + +entry( + index = 520, + label = "CC(C)CO + [O] <=> [OH] + C[C](C)CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.19559129995383887,B_g=-1.212809736704997,E_g=-0.03435052962985117,L_g=0.12466911169758405,A_g=0.4911040829176012,K_g=0.6245330928029088,S_h=0.5519102381202506,B_h=-3.104529909105399,E_h=-0.03409396357414379,L_h=0.32915958855510186,A_h=0.8343528131604055,K_h=-0.836427332982268,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.26899999999999996, MAE_g(kcal/mol): 0.198, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.557, MAE_h(kcal/mol): 0.39899999999999997)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.26899999999999996, MAE_g(kcal/mol): 0.198, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.557, MAE_h(kcal/mol): 0.39899999999999997)"""), +) + +entry( + index = 521, + label = "CC(C)CO + [O] <=> [OH] + [CH2]C(C)CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.1065702090821119,B_g=-1.2114902541327877,E_g=-0.05920811519852922,L_g=0.15920290279579766,A_g=0.6059210580760218,K_g=0.8404590852862411,S_h=0.43483548167160513,B_h=-3.079884906840021,E_h=-0.06892830348047173,L_h=0.40487589682371744,A_h=0.9667995415752904,K_h=-0.6243938140869533,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.27, MAE_g(kcal/mol): 0.193, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.5539999999999999, MAE_h(kcal/mol): 0.387)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.27, MAE_g(kcal/mol): 0.193, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.5539999999999999, MAE_h(kcal/mol): 0.387)"""), +) + +entry( + index = 522, + label = "CC(C)CO[O] + C=CC=O <=> CC(C)COO + C=C[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.788038974875856,B_g=-0.19606044931284664,E_g=-0.7392840938327189,L_g=0.4054989858161496,A_g=-0.04972250159609059,K_g=-1.3915263206520248,S_h=-0.9413335279316493,B_h=0.21684229982514458,E_h=-0.37913132574816527,L_h=0.4104617063794039,A_h=-0.056679106935127885,K_h=-2.516414535295469,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.228, MAE_g(kcal/mol): 0.17600000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.406, MAE_h(kcal/mol): 0.326)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.228, MAE_g(kcal/mol): 0.17600000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.406, MAE_h(kcal/mol): 0.326)"""), +) + +entry( + index = 523, + label = "CC(C)CO[O] + C=C <=> CC(C)COO + [CH]=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.17934700339819434,B_g=-0.1764148199043957,E_g=-0.23544700409329702,L_g=0.13377354144582887,A_g=0.3646536697475345,K_g=0.12203014655316527,S_h=-0.0746680526695826,B_h=-0.13359027997746645,E_h=-0.06213296823359337,L_h=0.17795421623864,A_h=0.29472109342043673,K_h=-0.7840512053242897,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.092, MAE_g(kcal/mol): 0.062, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.157, MAE_h(kcal/mol): 0.106)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.092, MAE_g(kcal/mol): 0.062, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.157, MAE_h(kcal/mol): 0.106)"""), +) + +entry( + index = 524, + label = "CC(C)CO[O] + C=O <=> CC(C)COO + [CH]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5724208616593722,B_g=0.033184986691066204,E_g=-0.5128388930653837,L_g=0.2834908306391879,A_g=0.23284469124255072,K_g=-0.5095108647999222,S_h=-0.515382562246254,B_h=0.2816142332031567,E_h=-0.3808466530920375,L_h=0.2556497483655697,A_h=0.4719202724094235,K_h=-1.3635166378275132,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.14400000000000002, MAE_g(kcal/mol): 0.11199999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.192, MAE_h(kcal/mol): 0.14800000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.14400000000000002, MAE_g(kcal/mol): 0.11199999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.192, MAE_h(kcal/mol): 0.14800000000000002)"""), +) + +entry( + index = 525, + label = "CC(C)CO[O] + CC=O <=> CC(C)COO + C[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6280370520779981,B_g=-0.13530560732133864,E_g=-0.6979183151939543,L_g=0.3516054532001305,A_g=0.010687808834896076,K_g=-1.0919671244668203,S_h=-0.7048675900742573,B_h=0.27127828638751644,E_h=-0.403644379756322,L_h=0.35886993780601667,A_h=-0.06104072988215338,K_h=-2.161576349793426,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.193, MAE_g(kcal/mol): 0.146, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.35600000000000004, MAE_h(kcal/mol): 0.281)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.193, MAE_g(kcal/mol): 0.146, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.35600000000000004, MAE_h(kcal/mol): 0.281)"""), +) + +entry( + index = 526, + label = "CC(C)CO[O] + CCC=O <=> CC(C)COO + CC[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5043135695571641,B_g=-0.1284956111569913,E_g=-0.5210123545543474,L_g=0.27457699281803993,A_g=0.10141689659176077,K_g=-0.8687913082950706,S_h=-0.5592480273134819,B_h=0.20173422437334704,E_h=-0.21536887761951076,L_h=0.26402113224036483,A_h=0.10434908008555942,K_h=-1.800675874917954,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.14400000000000002, MAE_g(kcal/mol): 0.107, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.26899999999999996, MAE_h(kcal/mol): 0.214)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.14400000000000002, MAE_g(kcal/mol): 0.107, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.26899999999999996, MAE_h(kcal/mol): 0.214)"""), +) + +entry( + index = 527, + label = "CC(C)CO[O] + OO <=> CC(C)COO + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.9402339591214748,B_g=-1.2644674794069948,E_g=-0.4397615499411869,L_g=0.4429576299494274,A_g=-0.029431791819003936,K_g=-1.0358597933129832,S_h=-0.3089788356590326,B_h=-3.7193574745438345,E_h=-0.4617236043097387,L_h=0.5455473999387076,A_h=1.0026234934107756,K_h=-2.8500970168897553,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.145, MAE_g(kcal/mol): 0.12, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.488, MAE_h(kcal/mol): 0.387)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.145, MAE_g(kcal/mol): 0.12, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.488, MAE_h(kcal/mol): 0.387)"""), +) + +entry( + index = 528, + label = "CC(C)CO[O] + [O]O <=> CC(C)COO + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-1.1507647339762177,B_g=-5.102915586551461,E_g=-0.006575421484843471,L_g=0.7572437177322355,A_g=0.7609529298518909,K_g=-2.4879283726532155,S_h=-0.6851193342435233,B_h=-8.276417781889739,E_h=0.020429988493042086,L_h=0.888590877336946,A_h=2.1195801517034947,K_h=-4.5958970777212675,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.595, MAE_g(kcal/mol): 0.47700000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.215, MAE_h(kcal/mol): 0.988)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.595, MAE_g(kcal/mol): 0.47700000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.215, MAE_h(kcal/mol): 0.988)"""), +) + +entry( + index = 529, + label = "CC(C)O[O] + C=C(C)C <=> CC(C)OO + [CH2]C(=C)C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3622859315762921,B_g=0.18070313826407622,E_g=0.9189169851215586,L_g=-0.19306229169043754,A_g=-0.401415920301035,K_g=0.3789480642798029,S_h=-0.18112097441194255,B_h=0.07157459908362503,E_h=0.9893993458537436,L_h=-0.15193841818991147,A_h=-0.3000503369204157,K_h=-0.5833432451737722,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.498, MAE_g(kcal/mol): 0.364, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.5, MAE_h(kcal/mol): 0.364)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.498, MAE_g(kcal/mol): 0.364, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.5, MAE_h(kcal/mol): 0.364)"""), +) + +entry( + index = 530, + label = "CC(C)O[O] + C=O <=> CC(C)OO + [CH]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5315242323796155,B_g=0.12496233004696393,E_g=-0.49176382420370585,L_g=0.26962160271352026,A_g=0.2065136834682388,K_g=-0.572933993770787,S_h=-0.5016672739540109,B_h=0.42150870769229026,E_h=-0.34448757776893424,L_h=0.2315105477528723,A_h=0.5060655491947089,K_h=-1.4280026833148802,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.135, MAE_g(kcal/mol): 0.10400000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.17800000000000002, MAE_h(kcal/mol): 0.136)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.135, MAE_g(kcal/mol): 0.10400000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.17800000000000002, MAE_h(kcal/mol): 0.136)"""), +) + +entry( + index = 531, + label = "CC(C)O[O] + CC=O <=> CC(C)OO + C[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4954290535709542,B_g=0.057067621248056206,E_g=-0.5407606103850813,L_g=0.2804413598056372,A_g=0.025869188874038575,K_g=-0.7311179628024896,S_h=-0.5239958512592876,B_h=0.38947460302254006,E_h=-0.3042067070228753,L_h=0.26425570691986877,A_h=0.12693422344654348,K_h=-1.623154155744649,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.145, MAE_g(kcal/mol): 0.113, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.247, MAE_h(kcal/mol): 0.2)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.145, MAE_g(kcal/mol): 0.113, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.247, MAE_h(kcal/mol): 0.2)"""), +) + +entry( + index = 532, + label = "CC(C)O[O] + CCC=O <=> CC(C)OO + CC[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.49203505117688223,B_g=-0.08883782940336457,E_g=-0.6022118459563666,L_g=0.2840992587141511,A_g=0.10338878999134035,K_g=-0.9918550495297999,S_h=-0.5088511235138176,B_h=0.2230511983732632,E_h=-0.3289470052518014,L_h=0.276717486768513,A_h=0.08019521855539305,K_h=-1.9422197026223489,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.168, MAE_g(kcal/mol): 0.122, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.271, MAE_h(kcal/mol): 0.215)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.168, MAE_g(kcal/mol): 0.122, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.271, MAE_h(kcal/mol): 0.215)"""), +) + +entry( + index = 533, + label = "CC(C)O[O] + CCC <=> CC(C)OO + C[CH]C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.07732900919020488,B_g=-0.12986640694034216,E_g=-0.05406946362564709,L_g=-0.010709800211099565,A_g=0.4821609232615153,K_g=0.23329917968408947,S_h=0.35571784055018313,B_h=-0.37254857380458734,E_h=0.03654966725020016,L_h=-0.0001026264222829527,A_h=0.4730858153482085,K_h=-0.45792642668526945,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.172, MAE_g(kcal/mol): 0.113, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.147, MAE_h(kcal/mol): 0.11900000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.172, MAE_g(kcal/mol): 0.113, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.147, MAE_h(kcal/mol): 0.11900000000000001)"""), +) + +entry( + index = 534, + label = "CC(C)O[O] + CCC <=> CC(C)OO + [CH2]CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.026990749060416562,B_g=-0.053930184909691654,E_g=-0.06623802512491148,L_g=0.00555648772074844,A_g=0.35809290918015996,K_g=0.11920058948164958,S_h=0.2575410067190698,B_h=-0.19954241721173255,E_h=0.06886232935186126,L_h=0.009558918189783596,A_h=0.3328541397572881,K_h=-0.6356167464094675,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.14300000000000002, MAE_g(kcal/mol): 0.094, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.105, MAE_h(kcal/mol): 0.084)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.14300000000000002, MAE_g(kcal/mol): 0.094, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.105, MAE_h(kcal/mol): 0.084)"""), +) + +entry( + index = 535, + label = "CC(C)O[O] + CC <=> CC(C)OO + C[CH2]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.038250333676603375,B_g=-0.05271332875976521,E_g=-0.08382379562896887,L_g=-0.005094668820475152,A_g=0.3892400283430361,K_g=0.3530568840295608,S_h=0.284333833393655,B_h=-0.26402113224036483,E_h=0.011596785717973655,L_h=0.037290043582384316,A_h=0.3198132536686186,K_h=-0.5166800534422599,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.183, MAE_g(kcal/mol): 0.126, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.153, MAE_h(kcal/mol): 0.127)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.183, MAE_g(kcal/mol): 0.126, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.153, MAE_h(kcal/mol): 0.127)"""), +) + +entry( + index = 536, + label = "CC(C)O[O] + [O]O <=> CC(C)OO + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-1.1221759449116808,B_g=-5.060582187359743,E_g=-0.006685378365860919,L_g=0.7423115732900659,A_g=0.7855759407410651,K_g=-2.4902154757783785,S_h=-0.6376326225614541,B_h=-8.254199161465479,E_h=0.013766601503384657,L_h=0.8576563414773702,A_h=2.172777290739737,K_h=-4.5870565444874645,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.594, MAE_g(kcal/mol): 0.47700000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.225, MAE_h(kcal/mol): 1.0)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.594, MAE_g(kcal/mol): 0.47700000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.225, MAE_h(kcal/mol): 1.0)"""), +) + +entry( + index = 537, + label = "CC(CCO)O[O] + OO <=> CC(CCO)OO + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5683891093553991,B_g=-1.224289235083219,E_g=0.2688812263813361,L_g=0.24325394264553593,A_g=-1.2192458794738852,K_g=-0.09986283934004747,S_h=-0.1347484924575169,B_h=-3.716036776737107,E_h=0.5338553182571855,L_h=0.344099063456006,A_h=-0.991664457602703,K_h=-2.0482327968406393,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.22899999999999998, MAE_g(kcal/mol): 0.17, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.58, MAE_h(kcal/mol): 0.446)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.22899999999999998, MAE_g(kcal/mol): 0.17, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.58, MAE_h(kcal/mol): 0.446)"""), +) + +entry( + index = 538, + label = "CC(CCO)O[O] + [O]O <=> CC(CCO)OO + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.871173707383782,B_g=-4.9516295791889195,E_g=0.20159494565739158,L_g=0.628212983087626,A_g=0.8773459536382282,K_g=-2.171039972019661,S_h=-0.3659145086498679,B_h=-8.204190771978743,E_h=0.2284684073780562,L_h=0.749634701565828,A_h=2.2431790164258425,K_h=-4.067840152323069,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.589, MAE_g(kcal/mol): 0.474, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.219, MAE_h(kcal/mol): 0.993)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.589, MAE_g(kcal/mol): 0.474, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.219, MAE_h(kcal/mol): 0.993)"""), +) + +entry( + index = 539, + label = "CC(CO)CO[O] + OO <=> CC(CO)COO + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.36159686845524935,B_g=0.3478669192455372,E_g=-0.3965411652425948,L_g=0.026426303737860323,A_g=-0.37650702152121546,K_g=0.10050791970868317,S_h=0.6783166685379104,B_h=0.3832510435569524,E_h=-0.12357687334614406,L_h=-0.09220984042123302,A_h=-0.4265300719254205,K_h=-0.7065316042069879,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.259, MAE_g(kcal/mol): 0.21100000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.401, MAE_h(kcal/mol): 0.326)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.259, MAE_g(kcal/mol): 0.21100000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.401, MAE_h(kcal/mol): 0.326)"""), +) + +entry( + index = 540, + label = "CC(CO)CO[O] + [O]O <=> CC(CO)COO + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-1.026410832004217,B_g=-5.1296131172624975,E_g=0.0030421403748160983,L_g=0.714815022576969,A_g=0.9076134177529648,K_g=-2.4565026960584286,S_h=-0.4113926746386849,B_h=-8.5087126887272,E_h=-0.04388745644343128,L_h=0.8243613979052867,A_h=2.201542010813901,K_h=-4.293068496940478,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.608, MAE_g(kcal/mol): 0.493, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.26, MAE_h(kcal/mol): 1.033)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.608, MAE_g(kcal/mol): 0.493, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.26, MAE_h(kcal/mol): 1.033)"""), +) + +entry( + index = 541, + label = "CC(O)C(C)O[O] + OO <=> CC(O)C(C)OO + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.8455757454829199,B_g=-0.8167890340325515,E_g=-0.22083739983544523,L_g=0.33041309699870075,A_g=0.023384163363044223,K_g=-0.8297639459926106,S_h=-0.22183434222333678,B_h=-3.3737923193409287,E_h=-0.2206981211194898,L_h=0.44303826499550686,A_h=1.3181777505546517,K_h=-2.6068210828680165,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.129, MAE_g(kcal/mol): 0.10800000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.43799999999999994, MAE_h(kcal/mol): 0.34600000000000003)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.129, MAE_g(kcal/mol): 0.10800000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.43799999999999994, MAE_h(kcal/mol): 0.34600000000000003)"""), +) + +entry( + index = 542, + label = "CC(O)C(C)O[O] + [O]O <=> CC(O)C(C)OO + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-1.0612158500756068,B_g=-4.960565408386271,E_g=-0.0015467267929787875,L_g=0.7167282723066727,A_g=0.7475015380740897,K_g=-2.703392546236275,S_h=-0.6298623363028878,B_h=-8.086925423603,E_h=0.03456311293315157,L_h=0.8430760590544565,A_h=2.0212420477802224,K_h=-4.709094021499364,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.591, MAE_g(kcal/mol): 0.47600000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.213, MAE_h(kcal/mol): 0.9890000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.591, MAE_g(kcal/mol): 0.47600000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.213, MAE_h(kcal/mol): 0.9890000000000001)"""), +) + +entry( + index = 543, + label = "CC(O)CCO[O] + [O]O <=> CC(O)CCOO + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-1.0585622240137194,B_g=-7.033369902904943,E_g=0.22908416591175396,L_g=0.8376881718846014,A_g=1.6114107608519856,K_g=-2.7303906257554256,S_h=-0.18695601956460184,B_h=-12.583648725105265,E_h=0.05069745260777864,L_h=1.1466303552499617,A_h=4.111449051334589,K_h=-5.439559573474483,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.8170000000000001, MAE_g(kcal/mol): 0.643, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.7619999999999998, MAE_h(kcal/mol): 1.389)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.8170000000000001, MAE_g(kcal/mol): 0.643, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.7619999999999998, MAE_h(kcal/mol): 1.389)"""), +) + +entry( + index = 544, + label = "CC + CC(=O)O[O] <=> CC(=O)OO + C[CH2]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.6517804079190326,B_g=-0.22190764681068173,E_g=0.3727904789428257,L_g=-0.2650327355457254,A_g=0.4072656263711633,K_g=1.2183588939670111,S_h=1.0952658308973438,B_h=-0.7889112994652611,E_h=0.40522775884297324,L_h=-0.2324341855534189,A_h=0.24330525585667737,K_h=0.44254712426029563,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.303, MAE_g(kcal/mol): 0.222, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.34299999999999997, MAE_h(kcal/mol): 0.273)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.303, MAE_g(kcal/mol): 0.222, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.34299999999999997, MAE_h(kcal/mol): 0.273)"""), +) + +entry( + index = 545, + label = "CC + CCO[O] <=> CCOO + C[CH2]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.08050309782224191,B_g=-0.1269635452814815,E_g=0.01834080775371055,L_g=-0.017175264814925584,A_g=0.3882797382488171,K_g=0.5146128640791319,S_h=0.37317899325575404,B_h=-0.41801207887593533,E_h=0.10537534430838894,L_h=-0.007982869561866822,A_h=0.3511656256760607,K_h=-0.26839741610485934,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.172, MAE_g(kcal/mol): 0.115, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.171, MAE_h(kcal/mol): 0.14)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.172, MAE_g(kcal/mol): 0.115, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.171, MAE_h(kcal/mol): 0.14)"""), +) + +entry( + index = 546, + label = "CC + CO[O] <=> COO + C[CH2]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.012527753977254728,B_g=-0.1913323034290963,E_g=0.09845539126302412,L_g=-0.019704273078326923,A_g=0.2841139196316201,K_g=0.5445357966333471,S_h=0.25456484047286415,B_h=-0.5020044750557977,E_h=0.18894257388165042,L_h=-0.0070005880914442735,A_h=0.3205096472483958,K_h=-0.336350768573643,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.179, MAE_g(kcal/mol): 0.115, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.17800000000000002, MAE_h(kcal/mol): 0.138)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.179, MAE_g(kcal/mol): 0.115, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.17800000000000002, MAE_h(kcal/mol): 0.138)"""), +) + +entry( + index = 547, + label = "CC + C[O] <=> CO + C[CH2]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.016772089584528273,B_g=-0.28481031321139727,E_g=0.011054331771620907,L_g=0.0197555862894684,A_g=0.8058813114356207,K_g=0.6709422270510068,S_h=0.20608851686163804,B_h=-0.5926455973078484,E_h=0.0859203068270349,L_h=0.055931400144209234,A_h=1.3627542701191255,K_h=-0.2556424179068352,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.136, MAE_g(kcal/mol): 0.09, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.165, MAE_h(kcal/mol): 0.139)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.136, MAE_g(kcal/mol): 0.09, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.165, MAE_h(kcal/mol): 0.139)"""), +) + +entry( + index = 548, + label = "CC + [CH3] <=> C + C[CH2]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.058621678499769486,B_g=-0.10732524633176503,E_g=-0.16453947675451117,L_g=0.09686468171763837,A_g=0.2382692307060782,K_g=0.5352407749580054,S_h=0.06328385025490933,B_h=-0.10368933879945472,E_h=0.0014294394532268413,L_h=0.12440521518314217,A_h=0.28766186165911645,K_h=-0.5057796613040634,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.045, MAE_g(kcal/mol): 0.034, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.154, MAE_h(kcal/mol): 0.09699999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.045, MAE_g(kcal/mol): 0.034, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.154, MAE_h(kcal/mol): 0.09699999999999999)"""), +) + +entry( + index = 549, + label = "CC + [H] <=> [H][H] + C[CH2]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.12430258876085921,B_g=0.09932771585242924,E_g=-0.06392160016481055,L_g=0.04676099626735395,A_g=0.016552175822493374,K_g=1.4425609743615901,S_h=0.22612266058301728,B_h=0.21900478515182106,E_h=0.17155472576342445,L_h=0.11635637149266487,A_h=-0.14461528991414935,K_h=0.24715374669228812,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.045, MAE_g(kcal/mol): 0.037000000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.349, MAE_h(kcal/mol): 0.218)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.045, MAE_g(kcal/mol): 0.037000000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.349, MAE_h(kcal/mol): 0.218)"""), +) + +entry( + index = 550, + label = "CC + [OH] <=> O + C[CH2]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.2639624885704889,B_g=-1.2014108733728548,E_g=0.525095420069462,L_g=-0.045522148741224025,A_g=1.2331077769408183,K_g=1.1291105588745147,S_h=0.41140000509741936,B_h=-2.0566701548440447,E_h=0.7119341522943119,L_h=0.032195374761909167,A_h=1.937601513619616,K_h=0.10665817458692585,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.314, MAE_g(kcal/mol): 0.251, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.465, MAE_h(kcal/mol): 0.384)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.314, MAE_g(kcal/mol): 0.251, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.465, MAE_h(kcal/mol): 0.384)"""), +) + +entry( + index = 551, + label = "CC + [O][O] <=> [O]O + C[CH2]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.6476900119451835,B_g=0.23714034006096574,E_g=-0.028354214385032935,L_g=-0.09161607326373877,A_g=0.1273593900531443,K_g=1.4572878659591941,S_h=0.7166622981780623,B_h=0.43990815911587683,E_h=0.292939791947954,L_h=0.07441881707260971,A_h=-0.3803848341917642,K_h=0.3858460259489642,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.126, MAE_g(kcal/mol): 0.102, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.573, MAE_h(kcal/mol): 0.361)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.126, MAE_g(kcal/mol): 0.102, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.573, MAE_h(kcal/mol): 0.361)"""), +) + +entry( + index = 552, + label = "CC + [O] <=> [OH] + C[CH2]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.7662968342693389,B_g=0.13018894712466,E_g=0.09319212189165556,L_g=-0.16269220115341804,A_g=0.45885739494455063,K_g=2.029188265048417,S_h=1.0332941327559093,B_h=0.01927177601299162,E_h=0.27769976823893555,L_h=-0.09542791180567702,A_h=0.159444807934036,K_h=1.203566028240797,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.20600000000000002, MAE_g(kcal/mol): 0.163, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.302, MAE_h(kcal/mol): 0.231)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.20600000000000002, MAE_g(kcal/mol): 0.163, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.302, MAE_h(kcal/mol): 0.231)"""), +) + +entry( + index = 553, + label = "CC=C(C)O + CO[O] <=> COO + [CH2]C(O)=CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.8534339972463001,B_g=-0.1118041566185425,E_g=2.2558313882015835,L_g=-0.3642138422234647,A_g=-1.5781817914085121,K_g=0.7656884061943756,S_h=-0.7363372494214511,B_h=-0.7276653167385417,E_h=2.328564199765259,L_h=-0.3092280712560055,A_h=-1.4350252627825277,K_h=-0.4238691154047982,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.9279999999999999, MAE_g(kcal/mol): 0.573, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.9790000000000001, MAE_h(kcal/mol): 0.613)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.9279999999999999, MAE_g(kcal/mol): 0.573, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.9790000000000001, MAE_h(kcal/mol): 0.613)"""), +) + +entry( + index = 554, + label = "CC=C(C)O + [CH3] <=> C + [CH2]C(O)=CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.12351822967626809,B_g=-0.002507016887197845,E_g=-0.15597750095261914,L_g=0.10952438395211402,A_g=0.10503081274786759,K_g=0.35222854219256267,S_h=-0.053387730963338896,B_h=0.04870356783199556,E_h=0.06782873467029725,L_h=0.12882548180004363,A_h=0.17264696411486444,K_h=-0.6852732738769477,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.038, MAE_g(kcal/mol): 0.028999999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.174, MAE_h(kcal/mol): 0.11)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.038, MAE_g(kcal/mol): 0.028999999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.174, MAE_h(kcal/mol): 0.11)"""), +) + +entry( + index = 555, + label = "CC=C(C)O + [H] <=> [H][H] + [CH2]C(O)=CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.07998996571082714,B_g=1.5091288701295542,E_g=-0.24900835275211575,L_g=0.02154421822068557,A_g=-0.2567053344233372,K_g=1.6197528228918427,S_h=-0.4795806017869725,B_h=2.951711835867348,E_h=-0.0007916895433256352,L_h=0.07475601817439655,A_h=-0.7579034590183403,K_h=0.7632620243532573,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.182, MAE_g(kcal/mol): 0.152, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.63, MAE_h(kcal/mol): 0.475)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.182, MAE_g(kcal/mol): 0.152, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.63, MAE_h(kcal/mol): 0.475)"""), +) + +entry( + index = 556, + label = "CC=C(C)O + [O][O] <=> [O]O + [CH2]C(O)=CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.3305303843384527,B_g=2.4442241776781466,E_g=-0.24781348797839278,L_g=-0.15452607012318878,A_g=-0.24082756080441756,K_g=1.7163096253426322,S_h=-0.18732254250132668,B_h=4.161985233850209,E_h=0.0475233639757416,L_h=0.016962681511625183,A_h=-1.1153659487473335,K_h=0.8880117710969209,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.27399999999999997, MAE_g(kcal/mol): 0.23800000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.943, MAE_h(kcal/mol): 0.72)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.27399999999999997, MAE_g(kcal/mol): 0.23800000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.943, MAE_h(kcal/mol): 0.72)"""), +) + +entry( + index = 557, + label = "CC=CC + CC(C)O[O] <=> CC(C)OO + [CH2]C=CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.08511395636624028,B_g=0.21517828569241387,E_g=1.852304295785013,L_g=-0.5763866398347348,A_g=-1.0126295695833634,K_g=1.635923814860142,S_h=0.13180897850498377,B_h=0.0016273618390582499,E_h=1.8577801484596823,L_h=-0.4902610801631341,A_h=-0.9086323515170598,K_h=0.7316017730789663,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.8270000000000001, MAE_g(kcal/mol): 0.585, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.857, MAE_h(kcal/mol): 0.605)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.8270000000000001, MAE_g(kcal/mol): 0.585, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.857, MAE_h(kcal/mol): 0.605)"""), +) + +entry( + index = 558, + label = "CC=CC + CCO[O] <=> CCOO + [CH2]C=CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.025993806672525026,B_g=-0.056209957576120094,E_g=0.5722009478973373,L_g=-0.17626821072970575,A_g=0.4856942043715427,K_g=0.32829459442443126,S_h=0.35112164292365367,B_h=-0.43243842166542473,E_h=0.5488387759104966,L_h=-0.1482218756115217,A_h=0.6127090628641656,K_h=-0.5872870319729314,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.392, MAE_g(kcal/mol): 0.23800000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.401, MAE_h(kcal/mol): 0.27399999999999997)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.392, MAE_g(kcal/mol): 0.23800000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.401, MAE_h(kcal/mol): 0.27399999999999997)"""), +) + +entry( + index = 559, + label = "CC=CC + CO[O] <=> COO + [CH2]C=CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.06867906788349885,B_g=-0.30776197950910616,E_g=-0.021507565927013087,L_g=0.016530184446289883,A_g=0.8001488927052443,K_g=0.1327912599754063,S_h=0.24731501678444703,B_h=-0.6991864845550223,E_h=-0.04085997698608417,L_h=0.029651705581038836,A_h=0.9775459940800625,K_h=-0.8197798611962263,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.24100000000000002, MAE_g(kcal/mol): 0.166, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.267, MAE_h(kcal/mol): 0.203)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.24100000000000002, MAE_g(kcal/mol): 0.166, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.267, MAE_h(kcal/mol): 0.203)"""), +) + +entry( + index = 560, + label = "CC=CC + C[O] <=> CO + [CH2]C=CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.0896295189466902,B_g=-0.14726158551730265,E_g=0.34364457501446716,L_g=-0.10494284724305362,A_g=1.4575444320149016,K_g=0.7776370539316051,S_h=0.1844856549710765,B_h=-0.3802162336408708,E_h=0.45954645806559324,L_h=-0.050924696828548034,A_h=2.3681560073902754,K_h=-0.1590416327036387,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.19899999999999998, MAE_g(kcal/mol): 0.153, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.251, MAE_h(kcal/mol): 0.198)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.19899999999999998, MAE_g(kcal/mol): 0.153, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.251, MAE_h(kcal/mol): 0.198)"""), +) + +entry( + index = 561, + label = "CC=CC + [CH3] <=> C + [CH2]C=CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.0881267749061184,B_g=-0.09367593216813234,E_g=-0.17872391440576213,L_g=0.10179074998722008,A_g=0.22490580443309086,K_g=0.3836908710810222,S_h=0.028962642459996156,B_h=-0.06105539079962237,E_h=-0.004588867167794886,L_h=0.12211811205797923,A_h=0.2700174474851831,K_h=-0.6319441865834847,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.040999999999999995, MAE_g(kcal/mol): 0.032, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.153, MAE_h(kcal/mol): 0.094)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.040999999999999995, MAE_g(kcal/mol): 0.032, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.153, MAE_h(kcal/mol): 0.094)"""), +) + +entry( + index = 562, + label = "CC=CC + [H] <=> [H][H] + [CH2]C=CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.1284516284045843,B_g=0.13734347484952872,E_g=-0.04641646470683261,L_g=0.042868522679336246,A_g=-0.01803292848686169,K_g=1.451548116770083,S_h=0.21752403248745278,B_h=0.308172485198238,E_h=0.19150823443872425,L_h=0.11384935460546704,A_h=-0.19954974767046701,K_h=0.2573797366269109,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.048, MAE_g(kcal/mol): 0.039, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.366, MAE_h(kcal/mol): 0.226)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.048, MAE_g(kcal/mol): 0.039, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.366, MAE_h(kcal/mol): 0.226)"""), +) + +entry( + index = 563, + label = "CC=CC + [OH] <=> O + [CH2]C=CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.7239121218664794,B_g=-2.2122004978138596,E_g=0.9547482674157781,L_g=-0.1471223068013472,A_g=2.805630454206299,K_g=1.1219633616083806,S_h=1.3688532117862269,B_h=-4.360310794912015,E_h=1.2224786117757982,L_h=-0.03286977696548285,A_h=3.8548463433335347,K_h=-0.10918718285032719,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.513, MAE_g(kcal/mol): 0.387, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.767, MAE_h(kcal/mol): 0.598)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.513, MAE_g(kcal/mol): 0.387, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.767, MAE_h(kcal/mol): 0.598)"""), +) + +entry( + index = 564, + label = "CC=CC + [O]O <=> OO + [CH2]C=CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.9284759033113421,B_g=-2.9221187739561847,E_g=0.4654401468881285,L_g=-0.06742555943989992,A_g=0.9404025596723683,K_g=0.16584429840925158,S_h=1.5710199332249093,B_h=-3.982264377056556,E_h=0.5628472825521196,L_h=-0.11015480340328075,A_h=1.0006442695524616,K_h=-0.8484346243893736,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.547, MAE_g(kcal/mol): 0.426, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.746, MAE_h(kcal/mol): 0.588)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.547, MAE_g(kcal/mol): 0.426, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.746, MAE_h(kcal/mol): 0.588)"""), +) + +entry( + index = 565, + label = "CC=CC + [O][O] <=> [O]O + [CH2]C=CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.5592920100658888,B_g=0.22852705104793222,E_g=-0.09350000115850442,L_g=-0.06820258806575658,A_g=0.19394927719731164,K_g=1.1110409780939805,S_h=0.6092197645065452,B_h=0.4775793865524549,E_h=0.1841851061629621,L_h=0.09605833125684375,A_h=-0.31676378283506806,K_h=-0.08583967178095545,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.11800000000000001, MAE_g(kcal/mol): 0.091, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.532, MAE_h(kcal/mol): 0.331)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.11800000000000001, MAE_g(kcal/mol): 0.091, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.532, MAE_h(kcal/mol): 0.331)"""), +) + +entry( + index = 566, + label = "CC=CC + [O] <=> [OH] + [CH2]C=CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.999368769732659,B_g=0.2380786387789813,E_g=0.2617120377389984,L_g=-0.2621591957218027,A_g=1.0289984839374944,K_g=2.1415275451545774,S_h=1.23038817675032,B_h=0.15262015085221967,E_h=0.3923774646814007,L_h=-0.14697569762665727,A_h=0.9834396829025979,K_h=1.3434751636473994,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.295, MAE_g(kcal/mol): 0.237, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.39, MAE_h(kcal/mol): 0.321)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.295, MAE_g(kcal/mol): 0.237, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.39, MAE_h(kcal/mol): 0.321)"""), +) + +entry( + index = 567, + label = "CC=CC=O + [CH3] <=> C + CC=C[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.17980149183973318,B_g=0.030553352005381923,E_g=-0.12202281609443077,L_g=0.11575527387643615,A_g=-0.33952485720568004,K_g=0.4233853051283214,S_h=-0.16758894758806175,B_h=0.24461740797015227,E_h=0.1939566076560461,L_h=0.11558667332554273,A_h=-0.5127655884780388,K_h=-0.6164256054425555,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.078, MAE_g(kcal/mol): 0.057999999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.26, MAE_h(kcal/mol): 0.174)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.078, MAE_g(kcal/mol): 0.057999999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.26, MAE_h(kcal/mol): 0.174)"""), +) + +entry( + index = 568, + label = "CC=CC=O + [CH3] <=> C + [CH2]C=CC=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3790653516195549,B_g=-0.0817932585595133,E_g=-0.3379634694952322,L_g=0.20479835612436664,A_g=0.5540140797770512,K_g=-0.0037312034958587805,S_h=-0.37114112572756397,B_h=0.02356009437267214,E_h=-0.2607004344336379,L_h=0.27026668308215596,A_h=1.0162361552807357,K_h=-1.1545252593070146,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08199999999999999, MAE_g(kcal/mol): 0.059000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.14300000000000002, MAE_h(kcal/mol): 0.11199999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08199999999999999, MAE_g(kcal/mol): 0.059000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.14300000000000002, MAE_h(kcal/mol): 0.11199999999999999)"""), +) + +entry( + index = 569, + label = "CC=CC=O + [CH]=C <=> C=C + CC=C[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.43804622259731457,B_g=-0.09133018537309343,E_g=-0.4107989074811907,L_g=0.26444629884696563,A_g=-0.2252576664523467,K_g=-0.22267001451906937,S_h=-0.4530663325442983,B_h=0.13357561905999743,E_h=-0.10506746504154008,L_h=0.23594547528724277,A_h=-0.21491438917797195,K_h=-1.1808562670813263,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.136, MAE_g(kcal/mol): 0.10800000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.27899999999999997, MAE_h(kcal/mol): 0.21899999999999997)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.136, MAE_g(kcal/mol): 0.10800000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.27899999999999997, MAE_h(kcal/mol): 0.21899999999999997)"""), +) + +entry( + index = 570, + label = "CC=CC=O + [CH]=C <=> C=C + [CH2]C=CC=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.11588722213365711,B_g=-0.11854817865427937,E_g=-0.10733257679049954,L_g=0.02556130960718972,A_g=0.9565075775120573,K_g=0.5648851500803097,S_h=0.3192341474285934,B_h=-0.2757498662155594,E_h=-0.029461113653941922,L_h=0.06430278401900437,A_h=1.287924947357384,K_h=-0.2980417912271637,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.126, MAE_g(kcal/mol): 0.08900000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.12, MAE_h(kcal/mol): 0.084)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.126, MAE_g(kcal/mol): 0.08900000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.12, MAE_h(kcal/mol): 0.084)"""), +) + +entry( + index = 571, + label = "CC=CC=O + [H] <=> [H][H] + CC=C[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.20846358549161495,B_g=0.2909752290071089,E_g=-0.31378761658886245,L_g=0.21110988109476825,A_g=-0.6050487334866167,K_g=0.8820521081457751,S_h=-0.357975621840408,B_h=0.8536319196321317,E_h=0.15441611324217136,L_h=0.2516913006489415,A_h=-0.8925126727599018,K_h=-0.44155751233113855,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.14400000000000002, MAE_g(kcal/mol): 0.105, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.54, MAE_h(kcal/mol): 0.33299999999999996)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.14400000000000002, MAE_g(kcal/mol): 0.105, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.54, MAE_h(kcal/mol): 0.33299999999999996)"""), +) + +entry( + index = 572, + label = "CC=CC=O + [H] <=> [H][H] + [CH2]C=CC=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.1742230127427812,B_g=0.15169651305167312,E_g=-0.06044696272465915,L_g=0.019931517299096313,A_g=0.3290349707566154,K_g=1.4286111113898432,S_h=0.3307722894766911,B_h=0.2389289719921829,E_h=0.10791901348925928,L_h=0.06889898164553375,A_h=0.31310588392655425,K_h=0.30982183841349975,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.075, MAE_g(kcal/mol): 0.06, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.26, MAE_h(kcal/mol): 0.16)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.075, MAE_g(kcal/mol): 0.06, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.26, MAE_h(kcal/mol): 0.16)"""), +) + +entry( + index = 573, + label = "CC=CC=O + [OH] <=> O + CC=C[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.39521435221165085,B_g=-1.6170185617838755,E_g=0.19277640379979216,L_g=0.29024951359239376,A_g=1.2057578354024112,K_g=-0.15141795561976223,S_h=-0.6850533601149128,B_h=-2.174668549093237,E_h=0.779997461644113,L_h=0.3659951436959473,A_h=2.0500360896893253,K_h=-1.424256818901552,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.265, MAE_g(kcal/mol): 0.18100000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.509, MAE_h(kcal/mol): 0.37200000000000005)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.265, MAE_g(kcal/mol): 0.18100000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.509, MAE_h(kcal/mol): 0.37200000000000005)"""), +) + +entry( + index = 574, + label = "CC=CC=O + [O]O <=> OO + CC=C[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.43268032680366314,B_g=-1.7386088808129705,E_g=-0.28964841597616503,L_g=0.38599996558238864,A_g=0.09190196115438416,K_g=-1.02760569677794,S_h=-0.5275291323693149,B_h=-1.7706942986938625,E_h=0.10165147127126467,L_h=0.3650641754366663,A_h=0.06469862879066719,K_h=-2.15467105766553,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.308, MAE_g(kcal/mol): 0.25, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.491, MAE_h(kcal/mol): 0.40700000000000003)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.308, MAE_g(kcal/mol): 0.25, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.491, MAE_h(kcal/mol): 0.40700000000000003)"""), +) + +entry( + index = 575, + label = "CC=CC=O + [O][O] <=> [O]O + CC=C[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.13529094640386966,B_g=0.38057542611886114,E_g=-0.39020031843725517,L_g=0.19721866179289713,A_g=-0.5461338366374674,K_g=0.352705022010305,S_h=-0.3737800908719828,B_h=1.0871876653719286,E_h=0.10117499145352238,L_h=0.31251211676906,A_h=-0.9700835870883451,K_h=-0.9327055780011467,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.142, MAE_g(kcal/mol): 0.109, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.696, MAE_h(kcal/mol): 0.429)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.142, MAE_g(kcal/mol): 0.109, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.696, MAE_h(kcal/mol): 0.429)"""), +) + +entry( + index = 576, + label = "CC=CC=O + [O] <=> [OH] + CC=C[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.3367319524278369,B_g=0.5100973014986819,E_g=-0.19455770527227484,L_g=0.024688985017784625,A_g=-0.18542395368909206,K_g=1.2326093057468726,S_h=0.27657087759382304,B_h=1.0426404676423926,E_h=0.2475642523814199,L_h=0.06343045942959927,A_h=-0.44050192627337104,K_h=0.31447667970990506,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08, MAE_g(kcal/mol): 0.062, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.392, MAE_h(kcal/mol): 0.24600000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08, MAE_g(kcal/mol): 0.062, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.392, MAE_h(kcal/mol): 0.24600000000000002)"""), +) + +entry( + index = 577, + label = "CC=O + CC(=O)O[O] <=> CC(=O)OO + C[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.19067256214299164,B_g=-0.21544951266559023,E_g=-0.5077882069973155,L_g=0.21833771340698188,A_g=0.24853187293437348,K_g=-0.5163648437166767,S_h=-0.11490494066323455,B_h=-0.06447871502863228,E_h=-0.279964879987895,L_h=0.19830356968560262,A_h=0.23559361326798695,K_h=-1.4235824166979782,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.139, MAE_g(kcal/mol): 0.10300000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.196, MAE_h(kcal/mol): 0.166)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.139, MAE_g(kcal/mol): 0.10300000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.196, MAE_h(kcal/mol): 0.166)"""), +) + +entry( + index = 578, + label = "CC=O + [CH3] <=> C + C[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3900830310975032,B_g=-0.011684751222787615,E_g=-0.3011865580242627,L_g=0.20995166861471776,A_g=-0.3001383024252297,K_g=0.06952940109670046,S_h=-0.41897236897015444,B_h=0.270193378494811,E_h=-0.012256527004078352,L_h=0.19497554142014115,A_h=-0.32136731092033194,K_h=-1.042618476266189,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.10400000000000001, MAE_g(kcal/mol): 0.086, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.27, MAE_h(kcal/mol): 0.19)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.10400000000000001, MAE_g(kcal/mol): 0.086, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.27, MAE_h(kcal/mol): 0.19)"""), +) + +entry( + index = 579, + label = "CC=O + [H] <=> [H][H] + C[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.24331991677414638,B_g=0.3057314424396506,E_g=-0.334224935540639,L_g=0.21211415394139427,A_g=-0.5708228216552519,K_g=0.8018642200491165,S_h=-0.40154053809952145,B_h=0.9206029906304928,E_h=0.0936905930856013,L_h=0.26119890562758363,A_h=-0.8291921702113199,K_h=-0.5504661377495549,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.146, MAE_g(kcal/mol): 0.10400000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.56, MAE_h(kcal/mol): 0.34)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.146, MAE_g(kcal/mol): 0.10400000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.56, MAE_h(kcal/mol): 0.34)"""), +) + +entry( + index = 580, + label = "CC=O + [H] <=> [H][H] + [CH2]C=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.06477926383674665,B_g=0.0001392787159554358,E_g=-0.1423721695413934,L_g=0.10485488173823969,A_g=0.15632936297187494,K_g=1.085259754724756,S_h=0.0436235599289894,B_h=0.0827168963600599,E_h=0.04852763682236763,L_h=0.13983583081925754,A_h=0.1341620557587572,K_h=-0.08068635929060432,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.032, MAE_g(kcal/mol): 0.022000000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.218, MAE_h(kcal/mol): 0.135)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.032, MAE_g(kcal/mol): 0.022000000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.218, MAE_h(kcal/mol): 0.135)"""), +) + +entry( + index = 581, + label = "CC=O + [OH] <=> O + C[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.500355121840536,B_g=-1.5374464322209145,E_g=0.13366358456481142,L_g=0.32108142302968656,A_g=1.807764428514212,K_g=-0.2889593528551223,S_h=-0.7925178851626332,B_h=-1.967062627273558,E_h=0.5898453620712707,L_h=0.4264421064206064,A_h=2.8763767114529255,K_h=-1.5780498431512913,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.292, MAE_g(kcal/mol): 0.209, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.494, MAE_h(kcal/mol): 0.375)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.292, MAE_g(kcal/mol): 0.209, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.494, MAE_h(kcal/mol): 0.375)"""), +) + +entry( + index = 582, + label = "CC=O + [OH] <=> O + [CH2]C=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.005138651572882132,B_g=-2.330470119036228,E_g=0.36378867561686384,L_g=0.21727479689047988,A_g=0.8943013046911188,K_g=0.06641395613453939,S_h=0.5158663725227307,B_h=-4.752790886015698,E_h=0.4852030636363314,L_h=0.4238324631111257,A_h=1.856607275062163,K_h=-1.6425578800148617,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.385, MAE_g(kcal/mol): 0.28300000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7659999999999999, MAE_h(kcal/mol): 0.562)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.385, MAE_g(kcal/mol): 0.28300000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7659999999999999, MAE_h(kcal/mol): 0.562)"""), +) + +entry( + index = 583, + label = "CC=O + [O]O <=> OO + C[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.14133124440109487,B_g=-2.068186305515939,E_g=-0.1427753447717907,L_g=0.3137216424602519,A_g=0.46479506651949287,K_g=-0.7887793512080399,S_h=-0.13618526236947825,B_h=-2.16544683200524,E_h=0.1451943961541746,L_h=0.30512301436468736,A_h=0.5408632368073643,K_h=-1.9182784243954831,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.34700000000000003, MAE_g(kcal/mol): 0.278, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.493, MAE_h(kcal/mol): 0.384)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.34700000000000003, MAE_g(kcal/mol): 0.278, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.493, MAE_h(kcal/mol): 0.384)"""), +) + +entry( + index = 584, + label = "CC=O + [O][O] <=> [O]O + C[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.3351119210475131,B_g=0.7177618669882367,E_g=-0.20774520053563425,L_g=0.023494120244061674,A_g=-0.6470742534114858,K_g=0.9190342724613106,S_h=0.11818165571755454,B_h=1.5213487448399599,E_h=0.2711096858366231,L_h=0.13551086016590455,A_h=-1.1052425852349936,K_h=-0.29829102682413655,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.122, MAE_g(kcal/mol): 0.095, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.721, MAE_h(kcal/mol): 0.433)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.122, MAE_g(kcal/mol): 0.095, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.721, MAE_h(kcal/mol): 0.433)"""), +) + +entry( + index = 585, + label = "CC=O + [O] <=> [OH] + C[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.1636378303301681,B_g=0.5176183521602754,E_g=-0.2697242291358032,L_g=0.07561368184633266,A_g=0.06724229797153751,K_g=1.4055421577523823,S_h=0.12367949976842701,B_h=1.1020098529330806,E_h=0.0338520584359054,L_h=0.11936919003254301,A_h=-0.045522148741224025,K_h=0.4721255252539895,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.076, MAE_g(kcal/mol): 0.055999999999999994, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.33299999999999996, MAE_h(kcal/mol): 0.196)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.076, MAE_g(kcal/mol): 0.055999999999999994, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.33299999999999996, MAE_h(kcal/mol): 0.196)"""), +) + +entry( + index = 586, + label = "CCC(C)(O)O[O] + OO <=> CCC(C)(O)OO + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3616408512076563,B_g=-4.290282922621369,E_g=-0.03663763275501412,L_g=0.5206604925350915,A_g=0.3285438300214041,K_g=-1.5444836726060316,S_h=0.5192017312469268,B_h=-8.972840683501856,E_h=-0.06428079264280089,L_h=0.7962270972822886,A_h=1.9977992407473024,K_h=-4.238735136800389,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.457, MAE_g(kcal/mol): 0.359, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.2209999999999999, MAE_h(kcal/mol): 0.9540000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.457, MAE_g(kcal/mol): 0.359, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.2209999999999999, MAE_h(kcal/mol): 0.9540000000000001)"""), +) + +entry( + index = 587, + label = "CCC(C)(O)O[O] + [O]O <=> CCC(C)(O)OO + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.8984136920411715,B_g=-6.049490392478275,E_g=0.11940584232621548,L_g=0.7413586136545813,A_g=1.040133450755195,K_g=-2.53620677387861,S_h=0.041021247078243096,B_h=-11.041158937275014,E_h=-0.08077432479541828,L_h=0.9670267857960598,A_h=3.0025852194847547,K_h=-5.0190624690875545,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.695, MAE_g(kcal/mol): 0.536, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.55, MAE_h(kcal/mol): 1.228)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.695, MAE_g(kcal/mol): 0.536, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.55, MAE_h(kcal/mol): 1.228)"""), +) + +entry( + index = 588, + label = "CCC(C)=O + CO[O] <=> COO + [CH2]CC(C)=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.733427057303856,B_g=-0.1760263055914674,E_g=0.7684959718896879,L_g=0.04503100800601275,A_g=-0.2742911049273946,K_g=-0.4903197238330101,S_h=-0.6146516344288072,B_h=-0.20618381282518647,E_h=0.893267710009555,L_h=0.051613759949590714,A_h=-0.3401259548219087,K_h=-1.5515282434498827,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.54, MAE_g(kcal/mol): 0.379, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.536, MAE_h(kcal/mol): 0.363)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.54, MAE_g(kcal/mol): 0.379, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.536, MAE_h(kcal/mol): 0.363)"""), +) + +entry( + index = 589, + label = "CCC(C)=O + C[CH2] <=> CC + C[CH]C(C)=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.08887448169703706,B_g=-0.21953257818070485,E_g=-0.05420874234160252,L_g=-0.0007330458734496622,A_g=1.143434275241721,K_g=0.2664841663751557,S_h=0.21822042606722994,B_h=-0.3342029441644355,E_h=0.08007793121564111,L_h=0.03727538266491532,A_h=1.772350982367859,K_h=-0.785312044226623,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.14400000000000002, MAE_g(kcal/mol): 0.092, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.11199999999999999, MAE_h(kcal/mol): 0.076)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.14400000000000002, MAE_g(kcal/mol): 0.092, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.11199999999999999, MAE_h(kcal/mol): 0.076)"""), +) + +entry( + index = 590, + label = "CCC(C)=O + C[CH2] <=> CC + [CH2]C(=O)CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.03810372450191344,B_g=-0.20309768969796338,E_g=-0.07560635138759816,L_g=0.040442140838217865,A_g=0.7821232946771172,K_g=0.14589078973395178,S_h=0.14303924128623258,B_h=-0.3413794632655077,E_h=0.04828573168412925,L_h=0.04480376378524336,A_h=1.3532906478928903,K_h=-0.8146632009995476,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08900000000000001, MAE_g(kcal/mol): 0.06, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.11699999999999999, MAE_h(kcal/mol): 0.083)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08900000000000001, MAE_g(kcal/mol): 0.06, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.11699999999999999, MAE_h(kcal/mol): 0.083)"""), +) + +entry( + index = 591, + label = "CCC(C)=O + C[CH2] <=> CC + [CH2]CC(C)=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3027919284871175,B_g=0.14751082111427552,E_g=-0.4018997305775119,L_g=0.1895143496629412,A_g=0.10567589311650329,K_g=-0.26275296287929695,S_h=-0.34735378713412246,B_h=0.4374744468160239,E_h=-0.17935433385692884,L_h=0.22753743911877516,A_h=0.21791254680038108,K_h=-1.3631207930558502,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.092, MAE_g(kcal/mol): 0.066, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.231, MAE_h(kcal/mol): 0.158)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.092, MAE_g(kcal/mol): 0.066, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.231, MAE_h(kcal/mol): 0.158)"""), +) + +entry( + index = 592, + label = "CCC(C)=O + C[O] <=> CO + C[CH]C(C)=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5525626489476209,B_g=-0.20262854033895564,E_g=-0.5166067488549149,L_g=0.29476507617284364,A_g=0.18980023755358652,K_g=-0.6804278406534455,S_h=-0.5142463411424071,B_h=-0.15225362791549485,E_h=-0.35009537870082413,L_h=0.30067342591284796,A_h=0.2287176429750291,K_h=-1.755124404341792,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.161, MAE_g(kcal/mol): 0.11699999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.198, MAE_h(kcal/mol): 0.161)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.161, MAE_g(kcal/mol): 0.11699999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.198, MAE_h(kcal/mol): 0.161)"""), +) + +entry( + index = 593, + label = "CCC(C)=O + C[O] <=> CO + [CH2]C(=O)CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5321546518307823,B_g=-0.10447369788404587,E_g=-0.3309262291101155,L_g=0.2312906339908374,A_g=-0.22270666681274184,K_g=-0.4879666465792366,S_h=-0.4803869522477671,B_h=-0.014059819852764523,E_h=-0.10899659092323029,L_h=0.23173779197364172,A_h=-0.3381540614223292,K_h=-1.5456565460035507,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.19399999999999998, MAE_g(kcal/mol): 0.152, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.251, MAE_h(kcal/mol): 0.201)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.19399999999999998, MAE_g(kcal/mol): 0.152, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.251, MAE_h(kcal/mol): 0.201)"""), +) + +entry( + index = 594, + label = "CCC(C)=O + C[O] <=> CO + [CH2]CC(C)=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5423659808479361,B_g=-0.07869980497355573,E_g=-0.42901509743641486,L_g=0.2793124691605248,A_g=0.464355238995423,K_g=-0.6163229790202726,S_h=-0.556682366756408,B_h=0.010900392138196477,E_h=-0.33338926324490636,L_h=0.3176361074244732,A_h=0.9732430148029131,K_h=-1.7019492566817533,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.134, MAE_g(kcal/mol): 0.099, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.171, MAE_h(kcal/mol): 0.142)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.134, MAE_g(kcal/mol): 0.099, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.171, MAE_h(kcal/mol): 0.142)"""), +) + +entry( + index = 595, + label = "CCC(C)=O + [CH3] <=> C + C[CH]C(C)=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.008972481491023867,B_g=-0.17423767366025023,E_g=-0.062140298692327865,L_g=0.043748177727475836,A_g=0.6082228221186539,K_g=0.4832311702367519,S_h=0.134543239612951,B_h=-0.28006017595144345,E_h=0.08446887599760458,L_h=0.06716166292545805,A_h=0.8934802933128553,K_h=-0.5540653929881927,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08, MAE_g(kcal/mol): 0.053, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.10300000000000001, MAE_h(kcal/mol): 0.084)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08, MAE_g(kcal/mol): 0.053, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.10300000000000001, MAE_h(kcal/mol): 0.084)"""), +) + +entry( + index = 596, + label = "CCC(C)=O + [CH3] <=> C + [CH2]C(=O)CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.027086045023965017,B_g=-0.15135931194988628,E_g=-0.0440560569943247,L_g=0.04481842470271235,A_g=0.6535470484740463,K_g=0.49872042954274315,S_h=0.11398863332142248,B_h=-0.25032050486559065,E_h=0.08927032646869987,L_h=0.0698519412810183,A_h=1.0378390171712972,K_h=-0.5120032207696511,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.07200000000000001, MAE_g(kcal/mol): 0.049, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.11699999999999999, MAE_h(kcal/mol): 0.091)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.07200000000000001, MAE_g(kcal/mol): 0.049, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.11699999999999999, MAE_h(kcal/mol): 0.091)"""), +) + +entry( + index = 597, + label = "CCC(C)=O + [CH3] <=> C + [CH2]CC(C)=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.12077663810956633,B_g=0.010196668099684801,E_g=-0.2233590776401121,L_g=0.12166362361644044,A_g=0.13223414511158457,K_g=0.238694397312679,S_h=-0.05891489684914936,B_h=0.11902465847202166,E_h=-0.031982791458608766,L_h=0.1445932985379459,A_h=0.14776738716998292,K_h=-0.8002588495862618,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.053, MAE_g(kcal/mol): 0.037000000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.168, MAE_h(kcal/mol): 0.11199999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.053, MAE_g(kcal/mol): 0.037000000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.168, MAE_h(kcal/mol): 0.11199999999999999)"""), +) + +entry( + index = 598, + label = "CCC(C)=O + [CH]=C <=> C=C + C[CH]C(C)=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.2326394383979848,B_g=-0.2721286196007181,E_g=-0.30852434721749383,L_g=0.16110882206676677,A_g=0.8498640638426004,K_g=-0.11212669680286032,S_h=-0.1241193272924968,B_h=-0.3731863237144885,E_h=-0.22129188827698407,L_h=0.1898295593885245,A_h=1.2563599920466417,K_h=-1.1411471721165583,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.106, MAE_g(kcal/mol): 0.076, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.08900000000000001, MAE_h(kcal/mol): 0.07200000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.106, MAE_g(kcal/mol): 0.076, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.08900000000000001, MAE_h(kcal/mol): 0.07200000000000001)"""), +) + +entry( + index = 599, + label = "CCC(C)=O + [CH]=C <=> C=C + [CH2]C(=O)CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.23364371124461084,B_g=-0.24309267255337697,E_g=-0.2877424967051959,L_g=0.1575242277455979,A_g=0.8465800183295459,K_g=-0.0722636622046677,S_h=-0.12510893922165386,B_h=-0.32858781277381105,E_h=-0.19685213885617228,L_h=0.19147891260378627,A_h=1.277471713201992,K_h=-1.096863870901464,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.09699999999999999, MAE_g(kcal/mol): 0.07200000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.08800000000000001, MAE_h(kcal/mol): 0.071)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.09699999999999999, MAE_g(kcal/mol): 0.07200000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.08800000000000001, MAE_h(kcal/mol): 0.071)"""), +) + +entry( + index = 600, + label = "CCC(C)=O + [CH]=C <=> C=C + [CH2]CC(C)=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3016263855483325,B_g=-0.15661525086252034,E_g=-0.40443606929964765,L_g=0.21986244882375722,A_g=0.32907162305028786,K_g=-0.2711609990477646,S_h=-0.25703520506638955,B_h=-0.09079506188547515,E_h=-0.21640980275980926,L_h=0.23690576538146185,A_h=0.4583149409981978,K_h=-1.2940312194832198,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08900000000000001, MAE_g(kcal/mol): 0.064, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.16399999999999998, MAE_h(kcal/mol): 0.126)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08900000000000001, MAE_g(kcal/mol): 0.064, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.16399999999999998, MAE_h(kcal/mol): 0.126)"""), +) + +entry( + index = 601, + label = "CCC(C)=O + [H] <=> [H][H] + C[CH]C(C)=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.1297197977656522,B_g=-0.002441042758587375,E_g=-0.23105605931133352,L_g=0.14114065247399799,A_g=0.06984461082228381,K_g=0.818079194769823,S_h=-0.06635531246466343,B_h=0.14527503120025406,E_h=-0.004302979277149517,L_h=0.16851991584734285,A_h=-0.05133520251767984,K_h=-0.4252105893532111,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.038, MAE_g(kcal/mol): 0.031, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.242, MAE_h(kcal/mol): 0.15)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.038, MAE_g(kcal/mol): 0.031, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.242, MAE_h(kcal/mol): 0.15)"""), +) + +entry( + index = 602, + label = "CCC(C)=O + [H] <=> [H][H] + [CH2]C(=O)CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.10110168686617742,B_g=-0.001532065875509794,E_g=-0.1818027070742507,L_g=0.12458847665150459,A_g=0.14839780662114962,K_g=0.966865515703901,S_h=-0.014140454898843986,B_h=0.11279376854769953,E_h=0.009060446995837825,L_h=0.16387973546840648,A_h=0.10641626944868746,K_h=-0.22772070058713756,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.034, MAE_g(kcal/mol): 0.026000000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.239, MAE_h(kcal/mol): 0.147)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.034, MAE_g(kcal/mol): 0.026000000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.239, MAE_h(kcal/mol): 0.147)"""), +) + +entry( + index = 603, + label = "CCC(C)=O + [H] <=> [H][H] + [CH2]CC(C)=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.003899804046752203,B_g=0.10732524633176503,E_g=-0.24916962284427469,L_g=0.1252188961026713,A_g=0.021031086109270805,K_g=1.083383157288725,S_h=0.05777867574530238,B_h=0.3268138417600629,E_h=0.007638338001345481,L_h=0.19593583151436023,A_h=-0.258281383051254,K_h=-0.16304406317267386,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.046, MAE_g(kcal/mol): 0.036000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.382, MAE_h(kcal/mol): 0.22699999999999998)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.046, MAE_g(kcal/mol): 0.036000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.382, MAE_h(kcal/mol): 0.22699999999999998)"""), +) + +entry( + index = 604, + label = "CCC(C)=O + [OH] <=> O + C[CH]C(C)=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.01507875361685955,B_g=-2.4383964629842216,E_g=0.5463904026931747,L_g=0.17371721109010096,A_g=0.9706700237871048,K_g=0.14182971559504062,S_h=0.49818530605512495,B_h=-5.056792340194009,E_h=0.7157459908362502,L_h=0.39098467752184635,A_h=1.9671652536958408,K_h=-1.6418101732239427,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.41600000000000004, MAE_g(kcal/mol): 0.316, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.809, MAE_h(kcal/mol): 0.611)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.41600000000000004, MAE_g(kcal/mol): 0.316, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.809, MAE_h(kcal/mol): 0.611)"""), +) + +entry( + index = 605, + label = "CCC(C)=O + [OH] <=> O + [CH2]C(=O)CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.07280611615102045,B_g=-2.3846935222953,E_g=0.5715485370699671,L_g=0.19322356178259645,A_g=0.5582877372192627,K_g=0.18452963772348346,S_h=0.41213305097086905,B_h=-4.908607116876159,E_h=0.741146030351281,L_h=0.4044727215933201,A_h=1.3941506248789746,K_h=-1.5240243622780512,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.42, MAE_g(kcal/mol): 0.32, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8109999999999999, MAE_h(kcal/mol): 0.607)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.42, MAE_g(kcal/mol): 0.32, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8109999999999999, MAE_h(kcal/mol): 0.607)"""), +) + +entry( + index = 606, + label = "CCC(C)=O + [OH] <=> O + [CH2]CC(C)=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.021866758405003427,B_g=-2.1721835235822424,E_g=0.898391700664968,L_g=0.08663869178301557,A_g=0.6769825250482321,K_g=0.48807660346025405,S_h=0.5054717820372145,B_h=-4.819116876645424,E_h=1.0506526590391974,L_h=0.3245487300111034,A_h=1.760944788576982,K_h=-1.2591822186594228,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.5, MAE_g(kcal/mol): 0.389, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.887, MAE_h(kcal/mol): 0.677)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.5, MAE_g(kcal/mol): 0.389, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.887, MAE_h(kcal/mol): 0.677)"""), +) + +entry( + index = 607, + label = "CCC(C)=O + [O]O <=> OO + [CH2]C(=O)CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.0031081145034265677,B_g=-2.7141096769061086,E_g=0.05390086307475366,L_g=0.20018016712163378,A_g=-0.6532978128770734,K_g=-0.9254410933952607,S_h=0.32127934541551795,B_h=-3.2028900044048747,E_h=0.3547282286210261,L_h=0.1510294413068339,A_h=-0.6844009492875426,K_h=-2.2373073189795107,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.5429999999999999, MAE_g(kcal/mol): 0.445, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.784, MAE_h(kcal/mol): 0.626)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.5429999999999999, MAE_g(kcal/mol): 0.445, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.784, MAE_h(kcal/mol): 0.626)"""), +) + +entry( + index = 608, + label = "CCC(C)=O + [O][O] <=> [O]O + C[CH]C(C)=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.23451603583401592,B_g=0.26142614984835305,E_g=-0.2929031396542815,L_g=0.057221560881480636,A_g=0.14112599155652897,K_g=0.6292099254755176,S_h=0.24141399750317727,B_h=0.5886871495912201,E_h=-0.003665229367248311,L_h=0.17159137805709693,A_h=-0.26817017188409,K_h=-0.4596637454053452,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.071, MAE_g(kcal/mol): 0.053, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.439, MAE_h(kcal/mol): 0.262)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.071, MAE_g(kcal/mol): 0.053, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.439, MAE_h(kcal/mol): 0.262)"""), +) + +entry( + index = 609, + label = "CCC(C)=O + [O][O] <=> [O]O + [CH2]C(=O)CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.3916077665142786,B_g=0.4135918122590339,E_g=-0.28172419008417415,L_g=0.010211329017153796,A_g=0.09950364686205715,K_g=0.6462825638681602,S_h=0.4120230940898516,B_h=0.813915494208629,E_h=0.004317640194618511,L_h=0.12681693610679157,A_h=-0.44201933123141174,K_h=-0.4475464971172223,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.091, MAE_g(kcal/mol): 0.07, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.46799999999999997, MAE_h(kcal/mol): 0.28)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.091, MAE_g(kcal/mol): 0.07, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.46799999999999997, MAE_h(kcal/mol): 0.28)"""), +) + +entry( + index = 610, + label = "CCC(C)=O + [O][O] <=> [O]O + [CH2]CC(C)=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.42233704952928836,B_g=0.35734520238924133,E_g=-0.32701176414589433,L_g=0.03513488871444231,A_g=-0.007850921304645882,K_g=0.734328703728199,S_h=0.39286860541661195,B_h=0.8177786459617086,E_h=0.02333285015190275,L_h=0.1816780892757643,A_h=-0.7256934233389621,K_h=-0.39660713937120523,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.094, MAE_g(kcal/mol): 0.07200000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.564, MAE_h(kcal/mol): 0.34)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.094, MAE_g(kcal/mol): 0.07200000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.564, MAE_h(kcal/mol): 0.34)"""), +) + +entry( + index = 611, + label = "CCC(C)=O + [O] <=> [OH] + C[CH]C(C)=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.29451584057587077,B_g=0.30031423343485764,E_g=-0.3296507292903131,L_g=0.07233696679201267,A_g=-0.18656017479293904,K_g=1.0085831563619212,S_h=0.3271876951555222,B_h=0.7028223920873328,E_h=0.07526181982707683,L_h=0.11796907241425413,A_h=-1.0112587738000125,K_h=0.04569807975085194,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.10300000000000001, MAE_g(kcal/mol): 0.076, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.371, MAE_h(kcal/mol): 0.23)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.10300000000000001, MAE_g(kcal/mol): 0.076, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.371, MAE_h(kcal/mol): 0.23)"""), +) + +entry( + index = 612, + label = "CCC(C)=O + [O] <=> [OH] + [CH2]C(=O)CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.12417797096237278,B_g=0.42070968769023015,E_g=-0.38267193731692717,L_g=0.11432583442320932,A_g=-0.33928295206744163,K_g=0.7924885633276952,S_h=0.12348157738259559,B_h=0.9324270205692358,E_h=0.026470286490267305,L_h=0.12927997024158241,A_h=-1.1090470933181973,K_h=-0.12252861774711103,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.091, MAE_g(kcal/mol): 0.065, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.354, MAE_h(kcal/mol): 0.22)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.091, MAE_g(kcal/mol): 0.065, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.354, MAE_h(kcal/mol): 0.22)"""), +) + +entry( + index = 613, + label = "CCC(C)=O + [O] <=> [OH] + [CH2]CC(C)=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.8350052239877757,B_g=0.5720396778051784,E_g=-0.0247402982289261,L_g=-0.13145711648572792,A_g=0.08415366627202123,K_g=2.900002779954209,S_h=0.9375876635183213,B_h=0.9544257272314602,E_h=0.29303508791150246,L_h=-0.07693316441854205,A_h=-0.6479612389183599,K_h=2.081439774907909,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.162, MAE_g(kcal/mol): 0.131, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.354, MAE_h(kcal/mol): 0.228)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.162, MAE_g(kcal/mol): 0.131, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.354, MAE_h(kcal/mol): 0.228)"""), +) + +entry( + index = 614, + label = "CCC(C)O + C[CH2] <=> CC + CCC(C)[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.2866355974362869,B_g=-1.6358578407315318,E_g=0.060784163826446,L_g=0.23848181400937862,A_g=-0.016933359676687198,K_g=-0.3829285033726346,S_h=0.04047879313189035,B_h=-3.6537132165764175,E_h=0.25363387221358313,L_h=0.40600478746882995,A_h=0.2569252481853721,K_h=-2.04931037427461,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.21100000000000002, MAE_g(kcal/mol): 0.159, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.51, MAE_h(kcal/mol): 0.384)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.21100000000000002, MAE_g(kcal/mol): 0.159, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.51, MAE_h(kcal/mol): 0.384)"""), +) + +entry( + index = 615, + label = "CCC(C)O + C[CH2] <=> CC + CC[C](C)O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.44908589345146654,B_g=-0.44635896280223386,E_g=-0.32556033331646395,L_g=0.042311407815514505,A_g=-0.2703473181282354,K_g=-0.09039188665507784,S_h=1.1832093443351,B_h=-0.6383876598111073,E_h=-0.02463034134790865,L_h=-0.07361979707054957,A_h=-0.5236659806162351,K_h=-1.1709528173310215,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.218, MAE_g(kcal/mol): 0.182, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.461, MAE_h(kcal/mol): 0.36700000000000005)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.218, MAE_g(kcal/mol): 0.182, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.461, MAE_h(kcal/mol): 0.36700000000000005)"""), +) + +entry( + index = 616, + label = "CCC(C)O + C[O] <=> CO + CCC(C)[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6850753514911163,B_g=-1.7629020210590927,E_g=-0.23589416207610128,L_g=0.43909447819634767,A_g=-0.4238837763222672,K_g=-1.0582909970405427,S_h=-0.4001330900224981,B_h=-3.726064844285899,E_h=-0.08750368591368618,L_h=0.5764819357982833,A_h=-0.302667310688631,K_h=-2.8181801995597575,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.217, MAE_g(kcal/mol): 0.172, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.535, MAE_h(kcal/mol): 0.41)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.217, MAE_g(kcal/mol): 0.172, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.535, MAE_h(kcal/mol): 0.41)"""), +) + +entry( + index = 617, + label = "CCC(C)O + C[O] <=> CO + CC[C](C)O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.2021227386862754,B_g=1.0479110674724956,E_g=-0.36584853452125743,L_g=0.017116621145049613,A_g=-1.3560395699183267,K_g=0.5040936557951292,S_h=0.43974688902371784,B_h=0.8472984032855266,E_h=0.044290631673828594,L_h=-0.12060803755867291,A_h=-1.3819307501685687,K_h=-0.46461913550986483,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.703, MAE_g(kcal/mol): 0.452, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.603, MAE_h(kcal/mol): 0.469)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.703, MAE_g(kcal/mol): 0.452, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.603, MAE_h(kcal/mol): 0.469)"""), +) + +entry( + index = 618, + label = "CCC(C)O + C[O] <=> CO + [CH2]C(O)CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.7202835447929036,B_g=-1.5355405129499455,E_g=-0.20366946547925416,L_g=0.3403238772077402,A_g=0.12482305133100847,K_g=-0.5124650396699243,S_h=-0.36788640204944756,B_h=-3.6640345024745877,E_h=-0.18430239350271405,L_h=0.5383195676264939,A_h=1.129704326032009,K_h=-2.223745970320692,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.326, MAE_g(kcal/mol): 0.239, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.556, MAE_h(kcal/mol): 0.413)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.326, MAE_g(kcal/mol): 0.239, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.556, MAE_h(kcal/mol): 0.413)"""), +) + +entry( + index = 619, + label = "CCC(C)O + [CH2]O <=> CO + CCC(C)[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-1.1698019353097053,B_g=0.7180404244201476,E_g=0.16006789692646825,L_g=0.1927397515061197,A_g=-0.7152695110185079,K_g=0.2002021584978372,S_h=-0.950701854194336,B_h=-1.1726168314637522,E_h=0.4556393235601065,L_h=0.36806966351780995,A_h=0.17895848908526604,K_h=-1.4034969597654576,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.823, MAE_g(kcal/mol): 0.513, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.9079999999999999, MAE_h(kcal/mol): 0.6409999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.823, MAE_g(kcal/mol): 0.513, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.9079999999999999, MAE_h(kcal/mol): 0.6409999999999999)"""), +) + +entry( + index = 620, + label = "CCC(C)O + [CH2]O <=> CO + CC[C](C)O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.32182179936187066,B_g=-2.066690891934102,E_g=0.08883049894463006,L_g=0.3960207026724455,A_g=-0.3259488476293923,K_g=-1.1784958593688186,S_h=0.27770709869767,B_h=-4.495257209755364,E_h=0.1599212877517783,L_h=0.4771395590283852,A_h=0.056642454641455404,K_h=-2.9513892956830303,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.5379999999999999, MAE_g(kcal/mol): 0.40299999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.935, MAE_h(kcal/mol): 0.727)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.5379999999999999, MAE_g(kcal/mol): 0.40299999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.935, MAE_h(kcal/mol): 0.727)"""), +) + +entry( + index = 621, + label = "CCC(C)O + [CH2]O <=> CO + [CH2]C(O)CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.23161317417515528,B_g=-0.48309189152079635,E_g=-0.08718114572936832,L_g=0.10074982484692158,A_g=0.953890603743842,K_g=0.20080325611406596,S_h=0.17495605861623087,B_h=-1.185987588195474,E_h=0.13641250659024765,L_h=0.08839800187929477,A_h=1.8681160952753224,K_h=-0.8872274120123296,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.294, MAE_g(kcal/mol): 0.214, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.313, MAE_h(kcal/mol): 0.255)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.294, MAE_g(kcal/mol): 0.214, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.313, MAE_h(kcal/mol): 0.255)"""), +) + +entry( + index = 622, + label = "CCC(C)O + [CH2]O <=> CO + [CH2]CC(C)O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.389635873114699,B_g=-0.08111152589720512,E_g=-0.6122765657988304,L_g=0.19805433408862977,A_g=-0.8965077727702024,K_g=0.2497633900017689,S_h=0.4162820906145942,B_h=-1.3711623062875933,E_h=-0.4285679394536105,L_h=0.16849792447113934,A_h=-0.29652438626912286,K_h=-0.9357697097521663,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 1.2990000000000002, MAE_g(kcal/mol): 0.847, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.226, MAE_h(kcal/mol): 0.898)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 1.2990000000000002, MAE_g(kcal/mol): 0.847, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.226, MAE_h(kcal/mol): 0.898)"""), +) + +entry( + index = 623, + label = "CCC(C)O + [CH3] <=> C + CCC(C)[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.2760284236474703,B_g=-1.7449057448659033,E_g=-0.035017601374690364,L_g=0.2504671140402806,A_g=0.4082552383003204,K_g=0.025048177495774957,S_h=0.22047087689872039,B_h=-4.032771237737237,E_h=-0.07601685707672998,L_h=0.4212154893429105,A_h=1.0846513266497926,K_h=-1.572508016348012,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.214, MAE_g(kcal/mol): 0.163, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.524, MAE_h(kcal/mol): 0.389)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.214, MAE_g(kcal/mol): 0.163, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.524, MAE_h(kcal/mol): 0.389)"""), +) + +entry( + index = 624, + label = "CCC(C)O + [CH3] <=> C + CC[C](C)O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.33506793829510606,B_g=-0.3217118424808532,E_g=-0.39992050671919777,L_g=0.08998138096594603,A_g=-0.21212881485886326,K_g=0.24555570668816784,S_h=0.8498347420076625,B_h=-0.3626451240542824,E_h=-0.10901125184069925,L_h=0.005299921665041058,A_h=-0.646561121300071,K_h=-0.7534978533189078,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.14800000000000002, MAE_g(kcal/mol): 0.10800000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.33399999999999996, MAE_h(kcal/mol): 0.256)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.14800000000000002, MAE_g(kcal/mol): 0.10800000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.33399999999999996, MAE_h(kcal/mol): 0.256)"""), +) + +entry( + index = 625, + label = "CCC(C)O + [CH3] <=> C + C[CH]C(C)O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.24559968944057484,B_g=0.35452297577646014,E_g=-0.20281913226605255,L_g=0.12602524656346595,A_g=-0.6309179223606551,K_g=0.2338562945479112,S_h=-0.3413354805131007,B_h=0.7023165904346523,E_h=0.15241489800765376,L_h=0.1011310087011154,A_h=-1.2137700267992162,K_h=-0.7044350930089219,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.129, MAE_g(kcal/mol): 0.081, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.293, MAE_h(kcal/mol): 0.204)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.129, MAE_g(kcal/mol): 0.081, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.293, MAE_h(kcal/mol): 0.204)"""), +) + +entry( + index = 626, + label = "CCC(C)O + [CH3] <=> C + [CH2]C(O)CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.31107534685709864,B_g=0.18238914377301046,E_g=-0.17694994339201398,L_g=0.1455975713845719,A_g=0.17993344009695408,K_g=0.30784994501392016,S_h=-0.4723234476398209,B_h=0.4409197624212373,E_h=0.078113368274796,L_h=0.20621313466012448,A_h=0.08128012644809854,K_h=-0.7252316044386888,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08, MAE_g(kcal/mol): 0.057, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.253, MAE_h(kcal/mol): 0.179)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08, MAE_g(kcal/mol): 0.057, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.253, MAE_h(kcal/mol): 0.179)"""), +) + +entry( + index = 627, + label = "CCC(C)O + [CH3] <=> C + [CH2]CC(C)O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.21210682348265975,B_g=-0.5576206654744236,E_g=-0.2417438681462296,L_g=0.10129960925200883,A_g=0.2282411631572868,K_g=0.3307063153480806,S_h=0.6815933835922304,B_h=-0.9112053425328681,E_h=0.027027401354089046,L_h=0.0612093304330468,A_h=0.34994876952613424,K_h=-0.690250655357671,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.10800000000000001, MAE_g(kcal/mol): 0.086, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.257, MAE_h(kcal/mol): 0.19399999999999998)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.10800000000000001, MAE_g(kcal/mol): 0.086, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.257, MAE_h(kcal/mol): 0.19399999999999998)"""), +) + +entry( + index = 628, + label = "CCC(C)O + [CH]=O <=> C=O + CC[C](C)O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3006880868303169,B_g=-1.6904184450923903,E_g=-0.33167393590103417,L_g=0.3645657042427205,A_g=0.05436268197502695,K_g=-0.6025270556819499,S_h=0.0707829095402994,B_h=-3.457249592033173,E_h=-0.19455037481354037,L_h=0.5126996143494283,A_h=-0.06384829557746557,K_h=-2.1679611793511726,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.204, MAE_g(kcal/mol): 0.153, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.48100000000000004, MAE_h(kcal/mol): 0.37200000000000005)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.204, MAE_g(kcal/mol): 0.153, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.48100000000000004, MAE_h(kcal/mol): 0.37200000000000005)"""), +) + +entry( + index = 629, + label = "CCC(C)O + [CH]=O <=> C=O + C[CH]C(C)O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.05287459885192414,B_g=0.16860055089342232,E_g=-0.1275793038151792,L_g=0.06425147080786289,A_g=0.666118785203708,K_g=0.5777134528656788,S_h=-0.12113583058755668,B_h=0.21084598458032633,E_h=0.07827463836695493,L_h=0.14400686183918615,A_h=0.827938661767721,K_h=-0.3202677421101574,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.106, MAE_g(kcal/mol): 0.077, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.192, MAE_h(kcal/mol): 0.14800000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.106, MAE_g(kcal/mol): 0.077, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.192, MAE_h(kcal/mol): 0.14800000000000002)"""), +) + +entry( + index = 630, + label = "CCC(C)O + [CH]=O <=> C=O + [CH2]C(O)CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.035442767981291166,B_g=0.3048737787677145,E_g=-0.1087473553262574,L_g=0.03431387733617869,A_g=0.8173681402725769,K_g=0.8901229432124559,S_h=-0.033617483756401514,B_h=0.4053963593938667,E_h=0.09668142024927595,L_h=0.14265072697330428,A_h=1.027708323200223,K_h=0.06334982438351981,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.126, MAE_g(kcal/mol): 0.094, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.249, MAE_h(kcal/mol): 0.187)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.126, MAE_g(kcal/mol): 0.094, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.249, MAE_h(kcal/mol): 0.187)"""), +) + +entry( + index = 631, + label = "CCC(C)O + [CH]=O <=> C=O + [CH2]CC(C)O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.121539005817954,B_g=-1.8375407518937372,E_g=-0.025180125752995896,L_g=0.23379765087803528,A_g=1.2249123240756512,K_g=0.24219835658776842,S_h=0.3366953001341644,B_h=-4.160130627790382,E_h=-0.07135468532159012,L_h=0.48312121335573444,A_h=2.466127588376822,K_h=-1.3320396480215846,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.244, MAE_g(kcal/mol): 0.171, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.534, MAE_h(kcal/mol): 0.39)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.244, MAE_g(kcal/mol): 0.171, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.534, MAE_h(kcal/mol): 0.39)"""), +) + +entry( + index = 632, + label = "CCC(C)O + [H] <=> [H][H] + CCC(C)[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4485874222575208,B_g=-1.540877086908659,E_g=-0.1379958856768989,L_g=0.36084916166433073,A_g=-0.44440906077885767,K_g=-0.009426969932562656,S_h=-0.16415096244158286,B_h=-3.394522856642085,E_h=0.04547816598881704,L_h=0.5365162747778077,A_h=-0.5159323466513412,K_h=-1.9856966533766485,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.21600000000000003, MAE_g(kcal/mol): 0.17, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.536, MAE_h(kcal/mol): 0.42)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.21600000000000003, MAE_g(kcal/mol): 0.17, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.536, MAE_h(kcal/mol): 0.42)"""), +) + +entry( + index = 633, + label = "CCC(C)O + [H] <=> [H][H] + CC[C](C)O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.11935452911507399,B_g=1.2256453699491008,E_g=-0.3713170567371919,L_g=0.06020505758642075,A_g=-0.9678331362568545,K_g=1.3022340028071213,S_h=0.06914088678377214,B_h=2.1184366001409134,E_h=0.05673042014626936,L_h=0.0338520584359054,A_h=-2.0971342870584664,K_h=0.364602356536393,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.205, MAE_g(kcal/mol): 0.153, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.579, MAE_h(kcal/mol): 0.406)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.205, MAE_g(kcal/mol): 0.153, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.579, MAE_h(kcal/mol): 0.406)"""), +) + +entry( + index = 634, + label = "CCC(C)O + [H] <=> [H][H] + C[CH]C(C)O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.10676080100920882,B_g=-0.8630882113996323,E_g=-0.2794957306288872,L_g=0.1928790302220751,A_g=0.1356134865881875,K_g=0.6733099652222493,S_h=0.4635708799108319,B_h=-1.5584335355777785,E_h=-0.07447013028375118,L_h=0.2805952994390617,A_h=0.03266452412091695,K_h=-0.7885814288222086,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.121, MAE_g(kcal/mol): 0.087, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.35700000000000004, MAE_h(kcal/mol): 0.281)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.121, MAE_g(kcal/mol): 0.087, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.35700000000000004, MAE_h(kcal/mol): 0.281)"""), +) + +entry( + index = 635, + label = "CCC(C)O + [H] <=> [H][H] + [CH2]C(O)CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.2183010611133094,B_g=0.575103809556198,E_g=-0.21564010459268712,L_g=0.11824762984616499,A_g=0.03787648028114405,K_g=1.157882609407414,S_h=-0.3340416740722766,B_h=1.039224473872117,E_h=0.009646883694597555,L_h=0.1912443379242824,A_h=-0.027511211630565822,K_h=-0.004171031019928577,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.077, MAE_g(kcal/mol): 0.059000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.361, MAE_h(kcal/mol): 0.233)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.077, MAE_g(kcal/mol): 0.059000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.361, MAE_h(kcal/mol): 0.233)"""), +) + +entry( + index = 636, + label = "CCC(C)O + [OH] <=> O + CCC(C)[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5712626491793218,B_g=-2.9281370805772067,E_g=0.014543630129241298,L_g=0.4692446549713323,A_g=-0.20125041409687028,K_g=-0.989567946404637,S_h=-0.28407726733794764,B_h=-5.472348715393887,E_h=0.2739099210732008,L_h=0.6237267423421142,A_h=-0.022387220975152684,K_h=-2.9410166965737177,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.34700000000000003, MAE_g(kcal/mol): 0.268, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7859999999999999, MAE_h(kcal/mol): 0.596)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.34700000000000003, MAE_g(kcal/mol): 0.268, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7859999999999999, MAE_h(kcal/mol): 0.596)"""), +) + +entry( + index = 637, + label = "CCC(C)O + [OH] <=> O + CC[C](C)O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.8577736288171223,B_g=-2.650855148486137,E_g=0.21031819155144257,L_g=0.10302959751335003,A_g=1.3140726936633336,K_g=-0.033808075683498424,S_h=1.8839205643068975,B_h=-4.721871011073592,E_h=0.7733560660306591,L_h=0.05104198416829998,A_h=1.5998066446752772,K_h=-1.4121542315308984,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.469, MAE_g(kcal/mol): 0.318, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.96, MAE_h(kcal/mol): 0.648)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.469, MAE_g(kcal/mol): 0.318, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.96, MAE_h(kcal/mol): 0.648)"""), +) + +entry( + index = 638, + label = "CCC(C)O + [OH] <=> O + C[CH]C(C)O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.011259584616186811,B_g=-2.739854247981661,E_g=0.20670427539533576,L_g=0.26470286490267303,A_g=0.8837747659483819,K_g=-0.16464210317679412,S_h=0.554571194640873,B_h=-5.542164004381234,E_h=0.30345900023195665,L_h=0.42011592053273594,A_h=1.9018655272889453,K_h=-1.7994736796854962,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.359, MAE_g(kcal/mol): 0.261, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.775, MAE_h(kcal/mol): 0.5770000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.359, MAE_g(kcal/mol): 0.261, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.775, MAE_h(kcal/mol): 0.5770000000000001)"""), +) + +entry( + index = 639, + label = "CCC(C)O + [OH] <=> O + [CH2]C(O)CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.20798710567387269,B_g=-0.10440039329670088,E_g=0.9825453669369892,L_g=-0.17741909275102177,A_g=0.5574154126298576,K_g=1.4392842593072703,S_h=0.3660757787420268,B_h=-0.577200320754264,E_h=1.2984368251826524,L_h=-0.16233300867542771,A_h=0.6398170992643342,K_h=0.670561043196813,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.287, MAE_g(kcal/mol): 0.215, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.379, MAE_h(kcal/mol): 0.306)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.287, MAE_g(kcal/mol): 0.215, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.379, MAE_h(kcal/mol): 0.306)"""), +) + +entry( + index = 640, + label = "CCC(C)O + [OH] <=> O + [CH2]CC(C)O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.4736795825057027,B_g=-1.2317076593225293,E_g=0.8252996966233022,L_g=-0.13076072290595073,A_g=0.8448500300682047,K_g=1.2253961343521278,S_h=1.2329611677661283,B_h=-2.825679258845147,E_h=0.996399933945188,L_h=-0.0698739326572218,A_h=1.5066804969122323,K_h=0.15502454131713458,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.41200000000000003, MAE_g(kcal/mol): 0.31, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.603, MAE_h(kcal/mol): 0.46299999999999997)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.41200000000000003, MAE_g(kcal/mol): 0.31, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.603, MAE_h(kcal/mol): 0.46299999999999997)"""), +) + +entry( + index = 641, + label = "CCC(C)O + [O]O <=> OO + CCC(C)[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.18090106064990766,B_g=-3.2536387702237946,E_g=-0.1792736988108494,L_g=0.37157362279289924,A_g=-0.3450666840089595,K_g=-1.3569265554252006,S_h=0.639003418344805,B_h=-5.366108376954827,E_h=0.08468145930090498,L_h=0.4592752310924169,A_h=-0.35483085504330897,K_h=-3.1793738927846094,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.397, MAE_g(kcal/mol): 0.301, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.813, MAE_h(kcal/mol): 0.605)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.397, MAE_g(kcal/mol): 0.301, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.813, MAE_h(kcal/mol): 0.605)"""), +) + +entry( + index = 642, + label = "CCC(C)O + [O]O <=> OO + [CH2]CC(C)O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-1.1406340400051436,B_g=-0.1490795392834578,E_g=1.1936845698666954,L_g=0.31949071348430075,A_g=-0.6282056526288915,K_g=0.052075578849863996,S_h=-1.2860410194626182,B_h=-0.16438553712108675,E_h=1.411531142538466,L_h=0.3479182324566787,A_h=-0.7457642193540138,K_h=-0.8372630052780008,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 1.4769999999999999, MAE_g(kcal/mol): 1.02, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.506, MAE_h(kcal/mol): 1.03)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 1.4769999999999999, MAE_g(kcal/mol): 1.02, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.506, MAE_h(kcal/mol): 1.03)"""), +) + +entry( + index = 643, + label = "CCC(C)O + [O][O] <=> [O]O + CCC(C)[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.21410070825844285,B_g=-1.4380820640748129,E_g=-0.281027796504397,L_g=0.3373037282091275,A_g=-0.21816911285608848,K_g=-0.3641478680948542,S_h=0.025854527956569583,B_h=-3.145221285540589,E_h=-0.04920203902594133,L_h=0.5791868750713127,A_h=-0.3494942810845954,K_h=-2.0567947726425313,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.2, MAE_g(kcal/mol): 0.149, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.585, MAE_h(kcal/mol): 0.45)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.2, MAE_g(kcal/mol): 0.149, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.585, MAE_h(kcal/mol): 0.45)"""), +) + +entry( + index = 644, + label = "CCC(C)O + [O][O] <=> [O]O + CC[C](C)O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.31524637787702725,B_g=-0.8232984813887847,E_g=-0.39838111038495344,L_g=0.21451854440630916,A_g=-0.7984482262788412,K_g=0.08566374077132752,S_h=0.6286308192354924,B_h=-1.6789169553379648,E_h=0.04064006322404927,L_h=0.37950517914362464,A_h=-1.8825717598997502,K_h=-1.5131532919747928,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.174, MAE_g(kcal/mol): 0.135, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.701, MAE_h(kcal/mol): 0.523)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.174, MAE_g(kcal/mol): 0.135, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.701, MAE_h(kcal/mol): 0.523)"""), +) + +entry( + index = 645, + label = "CCC(C)O + [O][O] <=> [O]O + C[CH]C(C)O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.26252571865852753,B_g=-1.4074554074820858,E_g=-0.163857744092203,L_g=0.1716206998920349,A_g=0.42339996604579033,K_g=0.32581689937217134,S_h=0.6278391296921666,B_h=-3.3056557054037827,E_h=-0.08663869178301557,L_h=0.4770296021473677,A_h=0.6808823290949843,K_h=-1.4043472929786593,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.239, MAE_g(kcal/mol): 0.17600000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.585, MAE_h(kcal/mol): 0.451)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.239, MAE_g(kcal/mol): 0.17600000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.585, MAE_h(kcal/mol): 0.451)"""), +) + +entry( + index = 646, + label = "CCC(C)O + [O][O] <=> [O]O + [CH2]C(O)CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.6519270170937225,B_g=0.9714470524129614,E_g=-0.1213117615971846,L_g=-0.11528612451742837,A_g=-0.532609140272321,K_g=1.3252443127747062,S_h=0.70541004402061,B_h=1.5886130341877012,E_h=0.2339369295939907,L_h=-0.02534872630388932,A_h=-1.6472640345224083,K_h=0.4570394411783954,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.124, MAE_g(kcal/mol): 0.09699999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.612, MAE_h(kcal/mol): 0.4)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.124, MAE_g(kcal/mol): 0.09699999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.612, MAE_h(kcal/mol): 0.4)"""), +) + +entry( + index = 647, + label = "CCC(C)O + [O] <=> [OH] + CCC(C)[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.17532991201169024,B_g=-1.3381899028998274,E_g=-0.06872305063590584,L_g=0.29809310443830517,A_g=-0.7665753917012497,K_g=0.1625822442724006,S_h=0.07307734312419682,B_h=-2.9793256739201963,E_h=0.22630592205137973,L_h=0.46543281642939405,A_h=-1.103827806699236,K_h=-1.5446156208632522,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.215, MAE_g(kcal/mol): 0.17, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.5589999999999999, MAE_h(kcal/mol): 0.445)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.215, MAE_g(kcal/mol): 0.17, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.5589999999999999, MAE_h(kcal/mol): 0.445)"""), +) + +entry( + index = 648, + label = "CCC(C)O + [O] <=> [OH] + CC[C](C)O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.6869079661747405,B_g=1.7834566273506214,E_g=-0.28461239082556583,L_g=-0.15759020187420839,A_g=-0.632581936493386,K_g=1.7957058238959651,S_h=0.8326228248990643,B_h=2.714138998741047,E_h=0.03804508083203747,L_h=-0.1992565293210872,A_h=-1.8734599996927708,K_h=1.2275879415137425,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.223, MAE_g(kcal/mol): 0.191, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.522, MAE_h(kcal/mol): 0.414)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.223, MAE_g(kcal/mol): 0.191, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.522, MAE_h(kcal/mol): 0.414)"""), +) + +entry( + index = 649, + label = "CCC(C)O + [O] <=> [OH] + C[CH]C(C)O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.26712191628505694,B_g=-1.4476703040995345,E_g=-0.11067526597343,L_g=0.16890843016027116,A_g=0.3683775427846588,K_g=0.6874430896623588,S_h=0.7336909538182979,B_h=-3.418698709548455,E_h=-0.062118307316124374,L_h=0.3785522195081401,A_h=0.6032747624728686,K_h=-0.8334511667360625,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.253, MAE_g(kcal/mol): 0.18, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.534, MAE_h(kcal/mol): 0.39)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.253, MAE_g(kcal/mol): 0.18, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.534, MAE_h(kcal/mol): 0.39)"""), +) + +entry( + index = 650, + label = "CCC(C)O + [O] <=> [OH] + [CH2]C(O)CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.14693904533298477,B_g=-1.355174575787656,E_g=-0.13932269870784278,L_g=0.21098526329628176,A_g=0.07037240385116757,K_g=0.5407532799263468,S_h=0.5732931862487772,B_h=-3.19778067466693,E_h=-0.02249717785617013,L_h=0.403747006178605,A_h=0.06305660603413994,K_h=-0.911659830974407,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.22, MAE_g(kcal/mol): 0.156, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.513, MAE_h(kcal/mol): 0.384)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.22, MAE_g(kcal/mol): 0.156, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.513, MAE_h(kcal/mol): 0.384)"""), +) + +entry( + index = 651, + label = "CCC(C)O + [O] <=> [OH] + [CH2]CC(C)O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.9614116544054354,B_g=-0.9124955032701394,E_g=0.05932540253828116,L_g=-0.038536221567248743,A_g=0.14760611707782398,K_g=1.3535985271597393,S_h=1.5545630533659642,B_h=-2.1832378553538634,E_h=0.3063618618908173,L_h=0.06714700200798907,A_h=-0.5332029074298154,K_h=0.3041773851879373,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.27, MAE_g(kcal/mol): 0.21, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.451, MAE_h(kcal/mol): 0.35700000000000004)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.27, MAE_g(kcal/mol): 0.21, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.451, MAE_h(kcal/mol): 0.35700000000000004)"""), +) + +entry( + index = 652, + label = "CCC(C)O[O] + C=O <=> CCC(C)OO + [CH]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6634358373068823,B_g=0.044862407455119324,E_g=-0.5810781334248127,L_g=0.32638134469472757,A_g=0.08410968351961425,K_g=-0.8916770004641691,S_h=-0.6921345832524366,B_h=0.4033365004894731,E_h=-0.3966364612061432,L_h=0.3010692706845108,A_h=0.36226394020008856,K_h=-1.86822605215634,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.165, MAE_g(kcal/mol): 0.13, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.248, MAE_h(kcal/mol): 0.198)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.165, MAE_g(kcal/mol): 0.13, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.248, MAE_h(kcal/mol): 0.198)"""), +) + +entry( + index = 653, + label = "CCC(C)O[O] + CC=O <=> CCC(C)OO + C[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5787470475472428,B_g=0.12506495646924687,E_g=-0.619694990038141,L_g=0.30758604849947824,A_g=0.022050019873365842,K_g=-0.9694751590133818,S_h=-0.6255227047320658,B_h=0.5052298768989761,E_h=-0.3911606085314743,L_h=0.29903873361505523,A_h=0.13088534070443716,K_h=-1.932184304614823,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.165, MAE_g(kcal/mol): 0.127, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.278, MAE_h(kcal/mol): 0.223)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.165, MAE_g(kcal/mol): 0.127, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.278, MAE_h(kcal/mol): 0.223)"""), +) + +entry( + index = 654, + label = "CCC(CO)O[O] + OO <=> CCC(CO)OO + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6557901688468023,B_g=-1.340059169877124,E_g=0.04607193314631127,L_g=0.30911811437498804,A_g=-0.6741236461417784,K_g=-0.5091443418631975,S_h=-0.257159822864876,B_h=-3.7842540257203328,E_h=0.26635221811793475,L_h=0.42551113816132535,A_h=-0.05367361885398427,K_h=-2.4719406421532786,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.195, MAE_g(kcal/mol): 0.149, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.555, MAE_h(kcal/mol): 0.42700000000000005)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.195, MAE_g(kcal/mol): 0.149, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.555, MAE_h(kcal/mol): 0.42700000000000005)"""), +) + +entry( + index = 655, + label = "CCC(O)CO[O] + OO <=> CCC(O)COO + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.46818906891356477,B_g=-1.4251071521147538,E_g=0.32347848303586696,L_g=0.21067005357069846,A_g=-0.8028245101433354,K_g=0.2878964363386204,S_h=0.006524108273701994,B_h=-4.034728470219347,E_h=0.5548277606965804,L_h=0.32182912982060524,A_h=-0.11210470542665683,K_h=-1.6315841832893199,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.214, MAE_g(kcal/mol): 0.162, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.552, MAE_h(kcal/mol): 0.423)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.214, MAE_g(kcal/mol): 0.162, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.552, MAE_h(kcal/mol): 0.423)"""), +) + +entry( + index = 656, + label = "CCC(O)CO[O] + [O]O <=> CCC(O)COO + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6476020464403696,B_g=-2.616358009681596,E_g=0.1007058420945146,L_g=0.3630849515783522,A_g=0.6713673936576077,K_g=-1.204555640169954,S_h=-0.4848951843694826,B_h=-3.4928829519415614,E_h=0.2607957303971863,L_h=0.28233994861787187,A_h=1.3752966850138493,K_h=-2.2167453822292478,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.364, MAE_g(kcal/mol): 0.307, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.644, MAE_h(kcal/mol): 0.531)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.364, MAE_g(kcal/mol): 0.307, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.644, MAE_h(kcal/mol): 0.531)"""), +) + +entry( + index = 657, + label = "CCC + CC(=O)O[O] <=> CC(=O)OO + C[CH]C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.38914473237948766,B_g=-0.051921639216439566,E_g=0.22606401691314132,L_g=-0.16442951987349372,A_g=0.4917931460386439,K_g=0.8580668471665021,S_h=0.8483100065908872,B_h=-0.6308519482320448,E_h=0.3072708387738949,L_h=-0.1955546476601664,A_h=0.4421879317823052,K_h=0.31466727163700203,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.29100000000000004, MAE_g(kcal/mol): 0.207, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.353, MAE_h(kcal/mol): 0.282)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.29100000000000004, MAE_g(kcal/mol): 0.207, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.353, MAE_h(kcal/mol): 0.282)"""), +) + +entry( + index = 658, + label = "CCC + CC(=O)O[O] <=> CC(=O)OO + [CH2]CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.5100166664526025,B_g=0.0436088990115204,E_g=0.7241980097571248,L_g=-0.34925237594635705,A_g=-0.05291858160433112,K_g=1.3515386682553456,S_h=0.955913810354563,B_h=-0.5250147850233826,E_h=0.765886328580207,L_h=-0.3349139986616817,A_h=-0.19166217407214867,K_h=0.658634386835787,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.415, MAE_g(kcal/mol): 0.297, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.45, MAE_h(kcal/mol): 0.34700000000000003)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.415, MAE_g(kcal/mol): 0.297, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.45, MAE_h(kcal/mol): 0.34700000000000003)"""), +) + +entry( + index = 659, + label = "CCC + C[O] <=> CO + C[CH]C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.02931450447925199,B_g=-0.22963395031684117,E_g=0.04673900489115046,L_g=0.0018546060598276454,A_g=1.0409398012159894,K_g=0.6743508903625477,S_h=0.18019000615266148,B_h=-0.5161229385784382,E_h=0.1223966694898901,L_h=0.04176895386916175,A_h=1.727202687022094,K_h=-0.1891771485611543,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.163, MAE_g(kcal/mol): 0.114, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.21600000000000003, MAE_h(kcal/mol): 0.175)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.163, MAE_g(kcal/mol): 0.114, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.21600000000000003, MAE_h(kcal/mol): 0.175)"""), +) + +entry( + index = 660, + label = "CCC + C[O] <=> CO + [CH2]CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.04458385002320846,B_g=-0.22226683928867205,E_g=-0.014221089944923448,L_g=0.037920463033551025,A_g=0.8797356831856741,K_g=0.5231748398810239,S_h=0.09207056170527757,B_h=-0.462332032384702,E_h=0.06454468915724276,L_h=0.0794401813057399,A_h=1.4733708924226794,K_h=-0.4001330900224981,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.142, MAE_g(kcal/mol): 0.096, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.175, MAE_h(kcal/mol): 0.147)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.142, MAE_g(kcal/mol): 0.096, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.175, MAE_h(kcal/mol): 0.147)"""), +) + +entry( + index = 661, + label = "CCC + [CH2]C=C <=> C=CC + C[CH]C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.06703704512697162,B_g=-0.16019984518368918,E_g=-0.19090713682249552,L_g=0.05257405004380978,A_g=0.49550968861703365,K_g=0.09609498355051622,S_h=0.18585645075442736,B_h=-0.1970720526182072,E_h=-0.01703598609897015,L_h=0.11155492102156958,A_h=0.35432505339062875,K_h=-0.9963192988991084,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.11800000000000001, MAE_g(kcal/mol): 0.075, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.153, MAE_h(kcal/mol): 0.098)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.11800000000000001, MAE_g(kcal/mol): 0.075, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.153, MAE_h(kcal/mol): 0.098)"""), +) + +entry( + index = 662, + label = "CCC + [CH2]C=C <=> C=CC + [CH2]CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.07213904440618125,B_g=-0.15276676002690961,E_g=-0.21957656093311184,L_g=0.0640242265870935,A_g=0.492474878700952,K_g=0.1612041180303152,S_h=0.1753372424704247,B_h=-0.15325057030338637,E_h=-0.027855743191087162,L_h=0.13713089154622832,A_h=0.3347967113219297,K_h=-0.9247300388980144,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.115, MAE_g(kcal/mol): 0.073, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.188, MAE_h(kcal/mol): 0.11800000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.115, MAE_g(kcal/mol): 0.073, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.188, MAE_h(kcal/mol): 0.11800000000000001)"""), +) + +entry( + index = 663, + label = "CCC + [OH] <=> O + C[CH]C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.6730167468728694,B_g=-1.953735853294243,E_g=0.37545143546344795,L_g=-0.03679890284717304,A_g=1.694655450240929,K_g=0.9131259227213062,S_h=1.3158100123834093,B_h=-3.508394202623756,E_h=0.5655302304489455,L_h=-0.010064719842463862,A_h=2.379283643749241,K_h=-0.15465801838040977,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.39799999999999996, MAE_g(kcal/mol): 0.292, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.606, MAE_h(kcal/mol): 0.469)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.39799999999999996, MAE_g(kcal/mol): 0.292, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.606, MAE_h(kcal/mol): 0.469)"""), +) + +entry( + index = 664, + label = "CCC + [OH] <=> O + [CH2]CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.2713076082224545,B_g=-1.29970499454372,E_g=0.5148694301348392,L_g=-0.037979106703427,A_g=1.1939044836287303,K_g=0.9753102041660411,S_h=0.4906789163110004,B_h=-2.2707122194326117,E_h=0.7260599462756869,L_h=0.02422716611751134,A_h=1.9259387537730321,K_h=-0.06804864843233215,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.327, MAE_g(kcal/mol): 0.259, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.488, MAE_h(kcal/mol): 0.402)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.327, MAE_g(kcal/mol): 0.259, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.488, MAE_h(kcal/mol): 0.402)"""), +) + +entry( + index = 665, + label = "CCC + [O]OC=O <=> O=COO + C[CH]C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.4028746815891998,B_g=0.5178749182159829,E_g=0.4066205460025276,L_g=-0.36524010644629423,A_g=-0.996062732843401,K_g=2.0605186456796556,S_h=0.8098764114459214,B_h=-0.03004021989396716,E_h=0.5453861298465487,L_h=-0.3237057272566363,A_h=-1.2305567773012136,K_h=1.333549722520891,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.6940000000000001, MAE_g(kcal/mol): 0.529, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.713, MAE_h(kcal/mol): 0.557)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.6940000000000001, MAE_g(kcal/mol): 0.529, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.713, MAE_h(kcal/mol): 0.557)"""), +) + +entry( + index = 666, + label = "CCC + [O]OC=O <=> O=COO + [CH2]CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.6803545360661005,B_g=-0.15811066444435765,E_g=0.17951560394908778,L_g=-0.20726872071789199,A_g=0.3437838537304226,K_g=1.3082009962170016,S_h=1.054339879782649,B_h=-0.6378305449472856,E_h=0.32633736194232066,L_h=-0.15419619948013646,A_h=0.029395139525331453,K_h=0.5718930686304885,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.278, MAE_g(kcal/mol): 0.213, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.294, MAE_h(kcal/mol): 0.237)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.278, MAE_g(kcal/mol): 0.213, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.294, MAE_h(kcal/mol): 0.237)"""), +) + +entry( + index = 667, + label = "CCC + [O]O <=> OO + C[CH]C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.33421027462317,B_g=-1.7948994734351704,E_g=0.4923502609024656,L_g=-0.06266076126247713,A_g=0.4279888332135853,K_g=0.44903458024032505,S_h=0.7201589269944172,B_h=-2.5787234345386905,E_h=0.5899699798697571,L_h=-0.07109078880714824,A_h=0.43529730057187843,K_h=-0.4852103940950659,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.41600000000000004, MAE_g(kcal/mol): 0.336, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.519, MAE_h(kcal/mol): 0.41700000000000004)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.41600000000000004, MAE_g(kcal/mol): 0.336, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.519, MAE_h(kcal/mol): 0.41700000000000004)"""), +) + +entry( + index = 668, + label = "CCC + [O]O <=> OO + [CH2]CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.9133018537309342,B_g=-3.0484885520801726,E_g=0.36244720166845096,L_g=-0.022218620424259265,A_g=0.49532642714867126,K_g=0.16871050777443974,S_h=1.519633417496088,B_h=-4.0287174940570605,E_h=0.6159931083772202,L_h=-0.07156726862489052,A_h=0.3800256417137739,K_h=-0.8583820568920854,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.539, MAE_g(kcal/mol): 0.435, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.752, MAE_h(kcal/mol): 0.586)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.539, MAE_g(kcal/mol): 0.435, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.752, MAE_h(kcal/mol): 0.586)"""), +) + +entry( + index = 669, + label = "CCC + [O][O] <=> [O]O + C[CH]C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.6883007533342949,B_g=0.218191104232292,E_g=-0.012117248288122917,L_g=-0.11360011900849415,A_g=0.206235126036328,K_g=1.3864609736664877,S_h=0.7838826047733963,B_h=0.3636933796533154,E_h=0.29536617378907243,L_h=0.03371277971994996,A_h=-0.31241682080551153,K_h=0.3358816192146352,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.149, MAE_g(kcal/mol): 0.115, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.504, MAE_h(kcal/mol): 0.319)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.149, MAE_g(kcal/mol): 0.115, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.504, MAE_h(kcal/mol): 0.319)"""), +) + +entry( + index = 670, + label = "CCC + [O][O] <=> [O]O + [CH2]CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.6178403839783132,B_g=0.2212992187357185,E_g=-0.04437126671990805,L_g=-0.08518726095358524,A_g=0.17832073917536484,K_g=1.3344293775690308,S_h=0.6952060454621906,B_h=0.40781541077625055,E_h=0.2627602933380314,L_h=0.06658255668543281,A_h=-0.3077913013440442,K_h=0.29155433524713414,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.131, MAE_g(kcal/mol): 0.10099999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.514, MAE_h(kcal/mol): 0.325)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.131, MAE_g(kcal/mol): 0.10099999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.514, MAE_h(kcal/mol): 0.325)"""), +) + +entry( + index = 671, + label = "CCC + [O] <=> [OH] + C[CH]C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.8936049111113417,B_g=0.08076699433668379,E_g=0.12615719482068688,L_g=-0.2109925937550163,A_g=0.5263269371368574,K_g=2.0882937538246633,S_h=1.2444919793554916,B_h=-0.13727017026218374,E_h=0.30912544483372256,L_h=-0.18844410268770465,A_h=0.2430413593422355,K_h=1.3961298487372886,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.244, MAE_g(kcal/mol): 0.19, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.28800000000000003, MAE_h(kcal/mol): 0.23600000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.244, MAE_g(kcal/mol): 0.19, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.28800000000000003, MAE_h(kcal/mol): 0.23600000000000002)"""), +) + +entry( + index = 672, + label = "CCC + [O] <=> [OH] + [CH2]CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.7029396794270846,B_g=0.14312720679104654,E_g=0.08509929544877129,L_g=-0.14376495670094777,A_g=0.42341462696325943,K_g=1.8848808544011164,S_h=0.9599602235760052,B_h=0.05266934600735823,E_h=0.28203206935102304,L_h=-0.09131552445562442,A_h=0.14722493322363017,K_h=1.1051619501889143,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.195, MAE_g(kcal/mol): 0.153, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.265, MAE_h(kcal/mol): 0.205)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.195, MAE_g(kcal/mol): 0.153, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.265, MAE_h(kcal/mol): 0.205)"""), +) + +entry( + index = 673, + label = "CCC=CO + [CH3] <=> C + C[CH]C=CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5090490458996489,B_g=-0.8519532445819319,E_g=-0.06367969502657216,L_g=0.23947875639727018,A_g=0.3325609214079082,K_g=-0.05165041224326321,S_h=-0.3209641356899346,B_h=-1.7804804611044156,E_h=0.08722512848177531,L_h=0.334166291870763,A_h=0.5615351304386448,K_h=-1.4382360037082373,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.16699999999999998, MAE_g(kcal/mol): 0.12, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.33799999999999997, MAE_h(kcal/mol): 0.258)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.16699999999999998, MAE_g(kcal/mol): 0.12, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.33799999999999997, MAE_h(kcal/mol): 0.258)"""), +) + +entry( + index = 674, + label = "CCC=CO + [H] <=> [H][H] + C[CH]C=CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.1439482181693102,B_g=0.34908377539546365,E_g=-0.22160709800256737,L_g=0.07688185120740057,A_g=-0.10428310595694894,K_g=1.1801305516666112,S_h=0.06899427760908221,B_h=0.838699775189962,E_h=0.11920791994038409,L_h=0.11555735149060475,A_h=-0.2823032963241994,K_h=0.07870713543229024,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.067, MAE_g(kcal/mol): 0.05, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.39, MAE_h(kcal/mol): 0.23600000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.067, MAE_g(kcal/mol): 0.05, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.39, MAE_h(kcal/mol): 0.23600000000000002)"""), +) + +entry( + index = 675, + label = "CCC=CO + [OH] <=> O + C[CH]C=CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.540474722494436,B_g=1.397449331309498,E_g=1.6082953158898246,L_g=-0.2909532376309054,A_g=3.6480101196809787,K_g=2.533985644882058,S_h=-0.6084720577156266,B_h=-0.5845527708649642,E_h=1.7827968860645167,L_h=-0.012315170673954325,A_h=5.474327939252201,K_h=1.4241468620205346,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.607, MAE_g(kcal/mol): 0.5329999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.95, MAE_h(kcal/mol): 0.789)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.607, MAE_g(kcal/mol): 0.5329999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.95, MAE_h(kcal/mol): 0.789)"""), +) + +entry( + index = 676, + label = "CCC=CO + [O][O] <=> [O]O + C[CH]C=CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.17607761880260886,B_g=2.3138299777089206,E_g=-0.2306822059158742,L_g=-0.13118588951255153,A_g=-0.10987624597136987,K_g=1.6559213062878486,S_h=-0.2382692307060782,B_h=3.4928169778129505,E_h=-0.040464132214421356,L_h=0.058504391160017544,A_h=-0.88132639273106,K_h=0.7763542236530683,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.289, MAE_g(kcal/mol): 0.254, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.88, MAE_h(kcal/mol): 0.6729999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.289, MAE_g(kcal/mol): 0.254, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.88, MAE_h(kcal/mol): 0.6729999999999999)"""), +) + +entry( + index = 677, + label = "CCC=CO + [O] <=> [OH] + C[CH]C=CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4463882846371718,B_g=-1.2745395297081932,E_g=0.34115221904473825,L_g=0.21898279377561758,A_g=0.31296660521059877,K_g=0.614013884518906,S_h=-0.5764159616696729,B_h=-3.0994352402849237,E_h=0.5072091007572903,L_h=0.48378095464183907,A_h=0.8575830368900252,K_h=-0.9275156132171232,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.361, MAE_g(kcal/mol): 0.276, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.716, MAE_h(kcal/mol): 0.516)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.361, MAE_g(kcal/mol): 0.276, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.716, MAE_h(kcal/mol): 0.516)"""), +) + +entry( + index = 678, + label = "CCC=O + CC(=O)O[O] <=> CC(=O)OO + CC[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.11288906451124799,B_g=-0.20735668622270592,E_g=-0.5106104336100967,L_g=0.1885907118623946,A_g=0.2908652721260915,K_g=-0.5421973802970427,S_h=0.02393394776813147,B_h=-0.12342293371271962,E_h=-0.29102654221825036,L_h=0.14743751652693057,A_h=0.2693063929879369,K_h=-1.331453211322825,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.147, MAE_g(kcal/mol): 0.1, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.153, MAE_h(kcal/mol): 0.135)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.147, MAE_g(kcal/mol): 0.1, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.153, MAE_h(kcal/mol): 0.135)"""), +) + +entry( + index = 679, + label = "CCC=O + CCO[O] <=> CCOO + CC[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5067692732332204,B_g=-0.14034163247193784,E_g=-0.6160297606708927,L_g=0.29894343765150677,A_g=0.08994472867227356,K_g=-0.9373824106737556,S_h=-0.5267447732847237,B_h=0.15533242058398342,E_h=-0.3361235243528736,L_h=0.2871560600064362,A_h=0.06414884438557994,K_h=-1.9334011607647497,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.17, MAE_g(kcal/mol): 0.125, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.276, MAE_h(kcal/mol): 0.222)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.17, MAE_g(kcal/mol): 0.125, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.276, MAE_h(kcal/mol): 0.222)"""), +) + +entry( + index = 680, + label = "CCC=O + CO[O] <=> COO + CC[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.45816100136477345,B_g=-0.12531419206621974,E_g=-0.47694163664255373,L_g=0.27618236328089474,A_g=0.09284025987239973,K_g=-0.5410538287344611,S_h=-0.44901991932285606,B_h=0.0885519415127192,E_h=-0.2339076077590527,L_h=0.23892164153344841,A_h=0.22998581233609702,K_h=-1.3900455679876564,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.13, MAE_g(kcal/mol): 0.1, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.19699999999999998, MAE_h(kcal/mol): 0.168)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.13, MAE_g(kcal/mol): 0.1, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.19699999999999998, MAE_h(kcal/mol): 0.168)"""), +) + +entry( + index = 681, + label = "CCC=O + C[CH2] <=> CC + CC[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.39210623770822434,B_g=0.03610983972613036,E_g=-0.3186916934822407,L_g=0.20688753686369818,A_g=-0.25841333130847494,K_g=-0.27770709869767,S_h=-0.438244144983146,B_h=0.36875139618011804,E_h=-0.02743057658448636,L_h=0.19719667041669361,A_h=-0.2519332057871799,K_h=-1.3101289068641744,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.11699999999999999, MAE_g(kcal/mol): 0.096, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.28, MAE_h(kcal/mol): 0.20199999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.11699999999999999, MAE_g(kcal/mol): 0.096, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.28, MAE_h(kcal/mol): 0.20199999999999999)"""), +) + +entry( + index = 682, + label = "CCC=O + C[CH]C <=> CCC + CC[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3485486519078454,B_g=-0.02545868318490677,E_g=-0.42469012678306184,L_g=0.21690094349502054,A_g=-0.08797283527269395,K_g=-0.6065807993621264,S_h=-0.410183148947493,B_h=0.3279720542401134,E_h=-0.13274727722299934,L_h=0.2176193284510012,A_h=-0.1165323025022928,K_h=-1.7180542745214424,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.11900000000000001, MAE_g(kcal/mol): 0.09300000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.298, MAE_h(kcal/mol): 0.21600000000000003)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.11900000000000001, MAE_g(kcal/mol): 0.09300000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.298, MAE_h(kcal/mol): 0.21600000000000003)"""), +) + +entry( + index = 683, + label = "CCC=O + C[O] <=> CO + CC[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6558341515992093,B_g=0.041959545796258664,E_g=-0.377679894918735,L_g=0.2907919675387465,A_g=0.6162056916805206,K_g=-0.24203708649560948,S_h=-0.7868954233132744,B_h=0.35801227413408054,E_h=-0.13383951557443932,L_h=0.2894431631315991,A_h=1.4347540358093513,K_h=-1.1475393321330392,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.121, MAE_g(kcal/mol): 0.098, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.201, MAE_h(kcal/mol): 0.166)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.121, MAE_g(kcal/mol): 0.098, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.201, MAE_h(kcal/mol): 0.166)"""), +) + +entry( + index = 684, + label = "CCC=O + [CH2]C=C <=> C=CC + CC[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.41919961319092386,B_g=-0.04294915772541571,E_g=-0.40355641425150807,L_g=0.22979522040900013,A_g=-0.1022232470525554,K_g=-0.5447923626890545,S_h=-0.4855769170317908,B_h=0.2818561383413951,E_h=-0.10326417219285391,L_h=0.25341395845154824,A_h=-0.2712123122589061,K_h=-1.6561925332610252,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.11699999999999999, MAE_g(kcal/mol): 0.08800000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.316, MAE_h(kcal/mol): 0.221)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.11699999999999999, MAE_g(kcal/mol): 0.08800000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.316, MAE_h(kcal/mol): 0.221)"""), +) + +entry( + index = 685, + label = "CCC=O + [CH2]CC <=> CCC + CC[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3818875782323361,B_g=0.008342062039857155,E_g=-0.4387572770945608,L_g=0.23450137491654696,A_g=-0.10253112631940425,K_g=-0.44503948023002443,S_h=-0.4217066300781217,B_h=0.3628137246051758,E_h=-0.15339717947807632,L_h=0.22423873268825167,A_h=-0.09641752373483407,K_h=-1.4269031145047055,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.125, MAE_g(kcal/mol): 0.098, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.275, MAE_h(kcal/mol): 0.21100000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.125, MAE_g(kcal/mol): 0.098, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.275, MAE_h(kcal/mol): 0.21100000000000002)"""), +) + +entry( + index = 686, + label = "CCC=O + [CH3] <=> C + CC[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3440624111623335,B_g=0.04173963203422376,E_g=-0.3084510426301489,L_g=0.1988313627144864,A_g=-0.2827138020133312,K_g=0.06334982438351981,S_h=-0.36779110608589904,B_h=0.3452426150185874,E_h=-0.013422069942863315,L_h=0.18603971222278978,A_h=-0.3296507292903131,K_h=-0.9782937008709812,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.10300000000000001, MAE_g(kcal/mol): 0.084, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.267, MAE_h(kcal/mol): 0.188)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.10300000000000001, MAE_g(kcal/mol): 0.084, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.267, MAE_h(kcal/mol): 0.188)"""), +) + +entry( + index = 687, + label = "CCC=O + [CH]=C <=> C=C + CC[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.48999718364869216,B_g=-0.04852763682236763,E_g=-0.42629549724591653,L_g=0.2761896937396292,A_g=-0.17463351843191305,K_g=-0.28071258677881367,S_h=-0.5260337187874776,B_h=0.22267001451906937,E_h=-0.13479980566865837,L_h=0.25314273147837185,A_h=-0.09322144372659355,K_h=-1.2450710855955167,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.139, MAE_g(kcal/mol): 0.111, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.268, MAE_h(kcal/mol): 0.213)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.139, MAE_g(kcal/mol): 0.111, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.268, MAE_h(kcal/mol): 0.213)"""), +) + +entry( + index = 688, + label = "CCC=O + [H] <=> [H][H] + CC[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.1759969837565294,B_g=0.323331873861177,E_g=-0.32773747956060945,L_g=0.19484359316292021,A_g=-0.5447483799366475,K_g=0.8609110651554867,S_h=-0.3052036494107669,B_h=0.9175022065858007,E_h=0.1104553522113951,L_h=0.22983920316140707,A_h=-0.8231225503791566,K_h=-0.3913365395411022,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.134, MAE_g(kcal/mol): 0.09699999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.514, MAE_h(kcal/mol): 0.317)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.134, MAE_g(kcal/mol): 0.09699999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.514, MAE_h(kcal/mol): 0.317)"""), +) + +entry( + index = 689, + label = "CCC=O + [OH] <=> O + CC[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.42757832752445346,B_g=-1.5138570160133042,E_g=0.19005680360929392,L_g=0.2857779337643508,A_g=1.9347646260893658,K_g=-0.19037934379361177,S_h=-0.6920099654539502,B_h=-2.0254643920112927,E_h=0.6767846026624006,L_h=0.37257789563952537,A_h=3.037808073704011,K_h=-1.3607237330496698,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.298, MAE_g(kcal/mol): 0.21100000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.49200000000000005, MAE_h(kcal/mol): 0.366)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.298, MAE_g(kcal/mol): 0.21100000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.49200000000000005, MAE_h(kcal/mol): 0.366)"""), +) + +entry( + index = 690, + label = "CCC=O + [O]O <=> OO + CC[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.07756358386970875,B_g=-2.10232425184249,E_g=-0.12254327866458004,L_g=0.296245828837212,A_g=0.5350501830309085,K_g=-0.7634892685740265,S_h=-0.05209023976733299,B_h=-2.242526605598472,E_h=0.1453703271638025,L_h=0.2804486902643718,A_h=0.6170047116825806,K_h=-1.7831414176250375,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.35700000000000004, MAE_g(kcal/mol): 0.28600000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.49700000000000005, MAE_h(kcal/mol): 0.375)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.35700000000000004, MAE_g(kcal/mol): 0.28600000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.49700000000000005, MAE_h(kcal/mol): 0.375)"""), +) + +entry( + index = 691, + label = "CCC=O + [O][O] <=> [O]O + CC[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.06661187852037082,B_g=0.45598385512062783,E_g=-0.4699996922209855,L_g=0.18950701920420665,A_g=-0.4778726049018348,K_g=0.2827138020133312,S_h=-0.27832285723136774,B_h=1.259951916826545,E_h=-0.013444061319066806,L_h=0.3062079222573929,A_h=-0.9352345862645481,K_h=-0.9306970323078947,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.13699999999999998, MAE_g(kcal/mol): 0.106, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7, MAE_h(kcal/mol): 0.426)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.13699999999999998, MAE_g(kcal/mol): 0.106, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7, MAE_h(kcal/mol): 0.426)"""), +) + +entry( + index = 692, + label = "CCC=O + [O] <=> [OH] + CC[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.21601395798814646,B_g=0.49347182108884363,E_g=-0.24887640449489482,L_g=0.06310791924528142,A_g=0.13124453318242751,K_g=0.9537439945691522,S_h=0.19548867353155594,B_h=1.053101032256519,E_h=0.055960721979147206,L_h=0.09233445821971945,A_h=0.06340846805339578,K_h=0.1228218360964909,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.076, MAE_g(kcal/mol): 0.059000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.281, MAE_h(kcal/mol): 0.165)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.076, MAE_g(kcal/mol): 0.059000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.281, MAE_h(kcal/mol): 0.165)"""), +) + +entry( + index = 693, + label = "CCCC(O)O[O] + OO <=> CCCC(O)OO + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-1.2014695170427308,B_g=-2.2950640033486094,E_g=-0.2716374788655068,L_g=0.5962448525464863,A_g=0.08642610847971517,K_g=-1.2815181264234339,S_h=-0.4821902450964533,B_h=-6.817451240880345,E_h=-0.4165679785052395,L_h=0.9310855466208229,A_h=1.9719520432494673,K_h=-3.801597891086152,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.303, MAE_g(kcal/mol): 0.23399999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.9259999999999999, MAE_h(kcal/mol): 0.677)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.303, MAE_g(kcal/mol): 0.23399999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.9259999999999999, MAE_h(kcal/mol): 0.677)"""), +) + +entry( + index = 694, + label = "CCCC(O)O[O] + [O]O <=> CCCC(O)OO + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.9514055782328475,B_g=-4.89418077408667,E_g=0.10151952301404372,L_g=0.6572342692174981,A_g=1.020150620244957,K_g=-2.1017744674374024,S_h=-0.44862407455119324,B_h=-8.169547023999513,E_h=0.049986398110532466,L_h=0.8135196494369661,A_h=2.410738642178966,K_h=-4.173274140301334,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.59, MAE_g(kcal/mol): 0.475, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.218, MAE_h(kcal/mol): 0.9890000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.59, MAE_g(kcal/mol): 0.475, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.218, MAE_h(kcal/mol): 0.9890000000000001)"""), +) + +entry( + index = 695, + label = "CCCC + C[CH2] <=> CC + C[CH]CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.02442508850334274,B_g=-0.09669608116674494,E_g=-0.18719792470284022,L_g=0.07922759800243949,A_g=0.32388165826626425,K_g=0.062066994104982905,S_h=0.050213642331301864,B_h=-0.00792422589199085,E_h=0.015137397286735526,L_h=0.10996421147618383,A_h=0.3506231717297079,K_h=-1.0212062063027245,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.084, MAE_g(kcal/mol): 0.059000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.152, MAE_h(kcal/mol): 0.099)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.084, MAE_g(kcal/mol): 0.059000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.152, MAE_h(kcal/mol): 0.099)"""), +) + +entry( + index = 696, + label = "CCCC + C[CH2] <=> CC + [CH2]CCC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.02912391255215508,B_g=-0.1169867909438316,E_g=-0.21881419322472417,L_g=0.09583841749480886,A_g=0.3280966720385998,K_g=0.17454555292709906,S_h=0.058196511893168684,B_h=-0.03183618228391883,E_h=-0.0027122697317637505,L_h=0.12334229866664016,A_h=0.36504951451919726,K_h=-0.7967182380174999,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.064, MAE_g(kcal/mol): 0.047, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.16399999999999998, MAE_h(kcal/mol): 0.1)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.064, MAE_g(kcal/mol): 0.047, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.16399999999999998, MAE_h(kcal/mol): 0.1)"""), +) + +entry( + index = 697, + label = "CCCC + C[O] <=> CO + C[CH]CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.12974178914185572,B_g=-0.21423265651566378,E_g=0.07155260770742153,L_g=-0.006201568089384142,A_g=0.8680509319628866,K_g=0.5502169021525819,S_h=0.35255108237688054,B_h=-0.5668643739386238,E_h=0.17629753256464376,L_h=0.008217444241370712,A_h=1.4246673245906842,K_h=-0.28037538567702686,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.196, MAE_g(kcal/mol): 0.128, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.217, MAE_h(kcal/mol): 0.16699999999999998)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.196, MAE_g(kcal/mol): 0.128, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.217, MAE_h(kcal/mol): 0.16699999999999998)"""), +) + +entry( + index = 698, + label = "CCCC + C[O] <=> CO + [CH2]CCC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.22204692552663718,B_g=0.04585201938427637,E_g=-0.024637671806643148,L_g=0.06435409723014585,A_g=0.6032894233903375,K_g=0.30573877289838514,S_h=-0.10486221219697418,B_h=-0.16392371822081345,E_h=0.043381654790751005,L_h=0.1034914164136233,A_h=1.2044896660413436,K_h=-0.6384976166921249,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.28, MAE_g(kcal/mol): 0.165, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.31, MAE_h(kcal/mol): 0.205)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.28, MAE_g(kcal/mol): 0.165, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.31, MAE_h(kcal/mol): 0.205)"""), +) + +entry( + index = 699, + label = "CCCC + [CH2]C=C <=> C=CC + C[CH]CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.11466303552499617,B_g=-0.1564979635227684,E_g=-0.1884514331464392,L_g=0.03723139991250834,A_g=0.5625174119090672,K_g=0.08735707673899624,S_h=0.24710243348114663,B_h=-0.20754727814980287,E_h=-0.018546060598276452,L_h=0.09447495217019246,A_h=0.3991654694695446,K_h=-0.9598356057775187,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.14800000000000002, MAE_g(kcal/mol): 0.09300000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.126, MAE_h(kcal/mol): 0.086)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.14800000000000002, MAE_g(kcal/mol): 0.09300000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.126, MAE_h(kcal/mol): 0.086)"""), +) + +entry( + index = 700, + label = "CCCC + [CH2]C=C <=> C=CC + [CH2]CCC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.08696123196733342,B_g=-0.1315597429080109,E_g=-0.15378569379100465,L_g=0.037400000463401764,A_g=0.44897593657044915,K_g=0.09501007565781072,S_h=0.21705488312844495,B_h=-0.15229761066790182,E_h=0.03504692320962836,L_h=0.0861988642589458,A_h=0.2857779337643508,K_h=-0.9130526181339612,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.129, MAE_g(kcal/mol): 0.084, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.147, MAE_h(kcal/mol): 0.098)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.129, MAE_g(kcal/mol): 0.084, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.147, MAE_h(kcal/mol): 0.098)"""), +) + +entry( + index = 701, + label = "CCCC + [CH2]CCC <=> CCCC + C[CH]CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.08644809985591866,B_g=-0.03333159586575614,E_g=-0.38379349750330516,L_g=0.08173461488963733,A_g=0.26162407223418443,K_g=0.09718722190195622,S_h=0.2094751887969755,B_h=0.020276048859617656,E_h=-0.16851991584734285,L_h=0.11715539149472502,A_h=0.18540196231288855,K_h=-0.7853926792727026,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.17600000000000002, MAE_g(kcal/mol): 0.122, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.22399999999999998, MAE_h(kcal/mol): 0.156)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.17600000000000002, MAE_g(kcal/mol): 0.122, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.22399999999999998, MAE_h(kcal/mol): 0.156)"""), +) + +entry( + index = 702, + label = "CCCC + [CH3] <=> C + C[CH]CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.0026316346856842874,B_g=-0.13219749281791207,E_g=-0.18387722689611327,L_g=0.0829074882871568,A_g=0.33530251297461,K_g=0.4343809932300663,S_h=0.12062269847614192,B_h=-0.1326373203419819,E_h=0.00483810276476777,L_h=0.10691474064263323,A_h=0.34700192511486655,K_h=-0.591399419322984,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.073, MAE_g(kcal/mol): 0.05, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.127, MAE_h(kcal/mol): 0.083)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.073, MAE_g(kcal/mol): 0.05, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.127, MAE_h(kcal/mol): 0.083)"""), +) + +entry( + index = 703, + label = "CCCC + [CH3] <=> C + [CH2]CCC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.027423246125751862,B_g=-0.12639176950019076,E_g=-0.18332744249102606,L_g=0.09261301565163033,A_g=0.30550419821888125,K_g=0.4751530047113365,S_h=0.09720921327815969,B_h=-0.12381144802564795,E_h=0.0027049392730292532,L_h=0.1163197191989924,A_h=0.33301540984944705,K_h=-0.5111822093913874,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.062, MAE_g(kcal/mol): 0.044000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.133, MAE_h(kcal/mol): 0.086)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.062, MAE_g(kcal/mol): 0.044000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.133, MAE_h(kcal/mol): 0.086)"""), +) + +entry( + index = 704, + label = "CCCC + [CH]=C <=> C=C + C[CH]CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.047384085259786164,B_g=-0.2161312453278984,E_g=-0.20994433815598326,L_g=0.09749510116880508,A_g=0.4442038079342918,K_g=0.2343181134481845,S_h=0.10116766099478788,B_h=-0.33641674270225347,E_h=-0.04891615113529596,L_h=0.11852618727807589,A_h=0.5171418723425332,K_h=-0.743286524301754,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.098, MAE_g(kcal/mol): 0.064, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.092, MAE_h(kcal/mol): 0.069)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.098, MAE_g(kcal/mol): 0.064, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.092, MAE_h(kcal/mol): 0.069)"""), +) + +entry( + index = 705, + label = "CCCC + [CH]=C <=> C=C + [CH2]CCC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.07359047523561159,B_g=-0.2124440245844466,E_g=-0.19664688601160638,L_g=0.11005217698099777,A_g=0.42457283944330987,K_g=0.360160098543288,S_h=0.0657468843897002,B_h=-0.31584014503452146,E_h=-0.012278518380281843,L_h=0.1323660933688055,A_h=0.5064907158013096,K_h=-0.5398003202908623,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.09, MAE_g(kcal/mol): 0.06, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.102, MAE_h(kcal/mol): 0.077)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.09, MAE_g(kcal/mol): 0.06, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.102, MAE_h(kcal/mol): 0.077)"""), +) + +entry( + index = 706, + label = "CCCC + [H] <=> [H][H] + C[CH]CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.1968448083974378,B_g=0.09327275693773504,E_g=-0.0468782836071059,L_g=0.01941838518768155,A_g=0.0468709531483714,K_g=1.439489512151836,S_h=0.32920357130750877,B_h=0.1594814602277085,E_h=0.20622046511885894,L_h=0.05934739391448465,A_h=-0.11666425075951375,K_h=0.32794273240517535,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.06, MAE_g(kcal/mol): 0.051, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.284, MAE_h(kcal/mol): 0.18100000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.06, MAE_g(kcal/mol): 0.051, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.284, MAE_h(kcal/mol): 0.18100000000000002)"""), +) + +entry( + index = 707, + label = "CCCC + [H] <=> [H][H] + [CH2]CCC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.11145962505802114,B_g=0.08864723747626765,E_g=-0.06081348566138398,L_g=0.04867424599705757,A_g=0.029717679709649305,K_g=1.43827265600191,S_h=0.2168569607426136,B_h=0.2048716607117116,E_h=0.176847316969731,L_h=0.11461172231385468,A_h=-0.12008757498852365,K_h=0.2815775809094842,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.046, MAE_g(kcal/mol): 0.037000000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.33, MAE_h(kcal/mol): 0.207)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.046, MAE_g(kcal/mol): 0.037000000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.33, MAE_h(kcal/mol): 0.207)"""), +) + +entry( + index = 708, + label = "CCCC + [OH] <=> O + C[CH]CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.4012326588326726,B_g=-1.4995552910223016,E_g=0.4142735449213421,L_g=-0.04222344231070054,A_g=1.415247685116856,K_g=0.7881562622156079,S_h=0.6583924816975487,B_h=-2.633826492845902,E_h=0.6411952255064196,L_h=-0.00219180716161449,A_h=2.1336546324737284,K_h=-0.23793936006302585,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.344, MAE_g(kcal/mol): 0.263, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.517, MAE_h(kcal/mol): 0.42100000000000004)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.344, MAE_g(kcal/mol): 0.263, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.517, MAE_h(kcal/mol): 0.42100000000000004)"""), +) + +entry( + index = 709, + label = "CCCC + [OH] <=> O + [CH2]CCC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.24084222172188652,B_g=-1.1853205164506346,E_g=0.7186415220363764,L_g=-0.09796425052781287,A_g=0.9093214146381026,K_g=1.1444458785470817,S_h=0.4766997315043153,B_h=-2.1650583176923117,E_h=0.9396841747163874,L_h=-0.036710937342359085,A_h=1.6017418857811843,K_h=0.1275719733564447,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.361, MAE_g(kcal/mol): 0.295, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.519, MAE_h(kcal/mol): 0.429)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.361, MAE_g(kcal/mol): 0.295, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.519, MAE_h(kcal/mol): 0.429)"""), +) + +entry( + index = 710, + label = "CCCC + [O][O] <=> [O]O + C[CH]CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.6979403065701579,B_g=0.19514414197103458,E_g=-0.02736460245587589,L_g=-0.115000236626783,A_g=0.24917695330300918,K_g=1.3160006043105061,S_h=0.7981110251770542,B_h=0.3325462604904393,E_h=0.2738292860271213,L_h=0.0275551943829728,A_h=-0.27047193592672186,K_h=0.2756765616282144,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.159, MAE_g(kcal/mol): 0.11800000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.475, MAE_h(kcal/mol): 0.302)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.159, MAE_g(kcal/mol): 0.11800000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.475, MAE_h(kcal/mol): 0.302)"""), +) + +entry( + index = 711, + label = "CCCC + [O][O] <=> [O]O + [CH2]CCC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.6020945586166147,B_g=0.2124660159606501,E_g=-0.06019039666895177,L_g=-0.08361854278440298,A_g=0.19532740343939697,K_g=1.2226911950790984,S_h=0.6830008316692537,B_h=0.3910433211917223,E_h=0.24942618889998208,L_h=0.060894120707463445,A_h=-0.2912977691914268,K_h=0.17334335769464163,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.133, MAE_g(kcal/mol): 0.10099999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.494, MAE_h(kcal/mol): 0.312)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.133, MAE_g(kcal/mol): 0.10099999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.494, MAE_h(kcal/mol): 0.312)"""), +) + +entry( + index = 712, + label = "CCCC + [O] <=> [OH] + C[CH]CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.8439703750200652,B_g=0.11108577166256181,E_g=0.11544006415085281,L_g=-0.1933555100398174,A_g=0.6687504198893923,K_g=1.9826618434605672,S_h=1.1412717899150444,B_h=-0.0796674255265093,E_h=0.2632221122383047,L_h=-0.1393446900840463,A_h=0.48227821060126724,K_h=1.2258359618761976,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.253, MAE_g(kcal/mol): 0.196, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.301, MAE_h(kcal/mol): 0.249)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.253, MAE_g(kcal/mol): 0.196, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.301, MAE_h(kcal/mol): 0.249)"""), +) + +entry( + index = 713, + label = "CCCC + [O] <=> [OH] + [CH2]CCC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.732584054549389,B_g=0.13593602677250538,E_g=0.059794551897288946,L_g=-0.1423721695413934,A_g=0.552181465093427,K_g=0.1602291670186272,S_h=0.9605759821097029,B_h=0.06295397961185699,E_h=0.23134194720197887,L_h=-0.05848973024254855,A_h=0.3772693892296032,K_h=-0.6725549279725961,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.21100000000000002, MAE_g(kcal/mol): 0.159, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.27899999999999997, MAE_h(kcal/mol): 0.217)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.21100000000000002, MAE_g(kcal/mol): 0.159, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.27899999999999997, MAE_h(kcal/mol): 0.217)"""), +) + +entry( + index = 714, + label = "CCCC=O + CO[O] <=> COO + CCC[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6799147085420307,B_g=-0.26332473866058764,E_g=-0.5492492815996284,L_g=0.33789016490788726,A_g=0.03100784044692071,K_g=-0.9368692785623407,S_h=-0.6682739400716501,B_h=-0.09536193767706656,E_h=-0.28725135596998463,L_h=0.29723544076636904,A_h=0.16330062922838123,K_h=-1.9072021012476588,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.16899999999999998, MAE_g(kcal/mol): 0.133, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.259, MAE_h(kcal/mol): 0.215)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.16899999999999998, MAE_g(kcal/mol): 0.133, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.259, MAE_h(kcal/mol): 0.215)"""), +) + +entry( + index = 715, + label = "CCCC=O + C[O] <=> CO + CCC[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.604345009448105,B_g=-0.10788969165432129,E_g=-0.3061419481287824,L_g=0.25631682011040885,A_g=0.7719046352012288,K_g=-0.14191035064112012,S_h=-0.6621896593220178,B_h=0.06565158842615175,E_h=-0.06895029485667523,L_h=0.2357109006077389,A_h=1.6532530193084924,K_h=-0.9783889968345296,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.1, MAE_g(kcal/mol): 0.08, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.159, MAE_h(kcal/mol): 0.127)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.1, MAE_g(kcal/mol): 0.08, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.159, MAE_h(kcal/mol): 0.127)"""), +) + +entry( + index = 716, + label = "CCCC=O + [CH3] <=> C + CCC[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3414674287703216,B_g=-0.06145856603001968,E_g=-0.2511635076200578,L_g=0.18604704268152428,A_g=-0.18837079810035967,K_g=0.12352556013500257,S_h=-0.3189409290792135,B_h=0.151901765896239,E_h=0.03678424192970405,L_h=0.1610795002318288,A_h=-0.2066163098905218,K_h=-0.8786727666691722,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08800000000000001, MAE_g(kcal/mol): 0.07400000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.22899999999999998, MAE_h(kcal/mol): 0.162)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08800000000000001, MAE_g(kcal/mol): 0.07400000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.22899999999999998, MAE_h(kcal/mol): 0.162)"""), +) + +entry( + index = 717, + label = "CCCC=O + [H] <=> [H][H] + CCC[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.15332387489073135,B_g=0.19748988876607348,E_g=-0.2737119986873694,L_g=0.17809349495459542,A_g=-0.4335526513930682,K_g=0.9356964051648214,S_h=-0.22994182958369005,B_h=0.6797387775324026,E_h=0.15272277727450262,L_h=0.20172689391461254,A_h=-0.6848554377290815,K_h=-0.3060686435414375,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.11, MAE_g(kcal/mol): 0.079, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.47100000000000003, MAE_h(kcal/mol): 0.289)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.11, MAE_g(kcal/mol): 0.079, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.47100000000000003, MAE_h(kcal/mol): 0.289)"""), +) + +entry( + index = 718, + label = "CCCC=O + [OH] <=> O + CCC[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.30861231272230777,B_g=-1.580424911781268,E_g=0.19817895188711615,L_g=0.2428800892500766,A_g=1.8665986903172818,K_g=-0.18334210340849502,S_h=-0.4581683318235079,B_h=-2.232718451811716,E_h=0.6940185111472023,L_h=0.3153563347580447,A_h=3.1434399840681073,K_h=-1.4845718333689903,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.297, MAE_g(kcal/mol): 0.207, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.51, MAE_h(kcal/mol): 0.377)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.297, MAE_g(kcal/mol): 0.207, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.51, MAE_h(kcal/mol): 0.377)"""), +) + +entry( + index = 719, + label = "CCCC=O + [OH] <=> O + CC[CH]C=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.022988318591381406,B_g=-2.166612374944025,E_g=0.44376398041022197,L_g=0.11552069919693227,A_g=0.6538109449884882,K_g=0.3520819330178728,S_h=0.5461704889311398,B_h=-4.8006881033869,E_h=0.5523720570205239,L_h=0.310254335478835,A_h=1.8191193090939475,K_h=-1.3434971550236028,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.45, MAE_g(kcal/mol): 0.35, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.792, MAE_h(kcal/mol): 0.606)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.45, MAE_g(kcal/mol): 0.35, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.792, MAE_h(kcal/mol): 0.606)"""), +) + +entry( + index = 720, + label = "CCCC=O + [OH] <=> O + C[CH]CC=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.16835864575518392,B_g=-2.2139231556164667,E_g=2.5407956410464054,L_g=-0.5082940086499957,A_g=-0.6026296821042328,K_g=2.2555088480172656,S_h=0.7938813504872496,B_h=-5.051573053575048,E_h=2.674136685426899,L_h=-0.30622258317486184,A_h=0.7307294484895612,K_h=0.6003719008140078,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.894, MAE_g(kcal/mol): 0.588, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.1540000000000001, MAE_h(kcal/mol): 0.8320000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.894, MAE_g(kcal/mol): 0.588, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.1540000000000001, MAE_h(kcal/mol): 0.8320000000000001)"""), +) + +entry( + index = 721, + label = "CCCC=O + [OH] <=> O + [CH2]CCC=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.24532846246739842,B_g=-1.8488076669686586,E_g=0.37507025160925417,L_g=0.057258213175153116,A_g=0.3100710740104726,K_g=0.9257489726621094,S_h=0.33316934948287147,B_h=-4.760913034293521,E_h=0.5032506530406621,L_h=0.2952488864493204,A_h=1.6810867711233761,K_h=-0.8815902892455018,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.777, MAE_g(kcal/mol): 0.542, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.94, MAE_h(kcal/mol): 0.7190000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.777, MAE_g(kcal/mol): 0.542, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.94, MAE_h(kcal/mol): 0.7190000000000001)"""), +) + +entry( + index = 722, + label = "CCCC=O + [O]O <=> OO + CCC[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.2462887525616175,B_g=-2.038695870027059,E_g=-0.1994397907894496,L_g=0.3248786006541558,A_g=0.41757225135186554,K_g=-1.0139197303206346,S_h=-0.24515986191650505,B_h=-2.2146488710311814,E_h=0.10057389383729365,L_h=0.308040536941017,A_h=0.4844333654692093,K_h=-2.158109042812009,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.345, MAE_g(kcal/mol): 0.282, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.493, MAE_h(kcal/mol): 0.39399999999999996)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.345, MAE_g(kcal/mol): 0.282, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.493, MAE_h(kcal/mol): 0.39399999999999996)"""), +) + +entry( + index = 723, + label = "CCCC=O + [O][O] <=> [O]O + CCC[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.017791023348623303,B_g=0.32185112119680875,E_g=-0.41118742179411905,L_g=0.16484735602136005,A_g=-0.35969094918428024,K_g=0.3905888327501835,S_h=-0.1697001197035968,B_h=0.9998305886329322,E_h=0.04886483792415448,L_h=0.26463689077406255,A_h=-0.7931189827788621,K_h=-0.7648527338986431,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.106, MAE_g(kcal/mol): 0.08199999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.643, MAE_h(kcal/mol): 0.39)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.106, MAE_g(kcal/mol): 0.08199999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.643, MAE_h(kcal/mol): 0.39)"""), +) + +entry( + index = 724, + label = "CCCC=O + [O] <=> [OH] + CCC[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.18419243662169663,B_g=0.23053559674118426,E_g=-0.1985528052825755,L_g=0.06961736660151442,A_g=0.21712085725705546,K_g=1.6218346731724393,S_h=0.19005680360929392,B_h=0.6128190197451832,E_h=0.1375707190702981,L_h=0.100933086315284,A_h=0.22626926975770723,K_h=0.8165911116467203,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.066, MAE_g(kcal/mol): 0.052000000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.264, MAE_h(kcal/mol): 0.152)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.066, MAE_g(kcal/mol): 0.052000000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.264, MAE_h(kcal/mol): 0.152)"""), +) + +entry( + index = 725, + label = "CCCCO + CO[O] <=> COO + CCCC[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3092280712560055,B_g=-2.398313514623994,E_g=-0.31238749897057355,L_g=0.40752219242687077,A_g=-0.09231246684351595,K_g=-1.2762035438409238,S_h=0.37305437545726766,B_h=-4.8296947285993035,E_h=-0.1835913390054679,L_h=0.5256085521808768,A_h=0.059310741620812166,K_h=-3.1198432374017626,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.252, MAE_g(kcal/mol): 0.187, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.634, MAE_h(kcal/mol): 0.48200000000000004)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.252, MAE_g(kcal/mol): 0.187, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.634, MAE_h(kcal/mol): 0.48200000000000004)"""), +) + +entry( + index = 726, + label = "CCCCO + C[CH2] <=> CC + CCCC[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.2447640171448422,B_g=-1.7923484737955655,E_g=1.4429641495919876,L_g=-0.01651552352882089,A_g=-0.6474114545132726,K_g=0.2174214060651698,S_h=0.4070017298567214,B_h=-4.265330041089142,E_h=1.575997314705632,L_h=0.15489259305991362,A_h=-0.2483046287136041,K_h=-1.5865458448245728,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.59, MAE_g(kcal/mol): 0.373, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.836, MAE_h(kcal/mol): 0.591)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.59, MAE_g(kcal/mol): 0.373, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.836, MAE_h(kcal/mol): 0.591)"""), +) + +entry( + index = 727, + label = "CCCCO + C[CH2] <=> CC + CCC[CH]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.21295715669586135,B_g=-0.05596805243788171,E_g=0.20504026126260502,L_g=-0.047303450213706695,A_g=-1.052536586933963,K_g=0.2359308143697738,S_h=0.8108293710814058,B_h=-0.1310832630902686,E_h=0.4765091395772184,L_h=-0.1581693081142336,A_h=-1.7684145260274342,K_h=-0.6622116506982214,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.245, MAE_g(kcal/mol): 0.175, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.402, MAE_h(kcal/mol): 0.325)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.245, MAE_g(kcal/mol): 0.175, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.402, MAE_h(kcal/mol): 0.325)"""), +) + +entry( + index = 728, + label = "CCCCO + C[O] <=> CO + CCCC[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.47208154250158246,B_g=-2.58768858557098,E_g=-0.3090081574939706,L_g=0.46073399238058166,A_g=-0.4004556302068159,K_g=-1.329591274804263,S_h=0.19260047279016426,B_h=-5.033664742886672,E_h=-0.16092556059840438,L_h=0.5668203911862167,A_h=-0.3600941244146776,K_h=-3.297482243914819,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.268, MAE_g(kcal/mol): 0.205, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.669, MAE_h(kcal/mol): 0.508)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.268, MAE_g(kcal/mol): 0.205, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.669, MAE_h(kcal/mol): 0.508)"""), +) + +entry( + index = 729, + label = "CCCCO + [CH3] <=> C + CCCC[O]", + degeneracy = 1.0, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.341782638495905,B_g=-0.21469447541593709,E_g=0.5887897760135032,L_g=0.09957695144940212,A_g=-1.6937318124403826,K_g=-0.0073157978170276285,S_h=0.5004724091802879,B_h=-2.901674124545674,E_h=0.5600690386917454,L_h=0.2244073332391451,A_h=-1.3385637562952866,K_h=-1.7793149181656307,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 1.935, MAE_g(kcal/mol): 0.9790000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 2.09, MAE_h(kcal/mol): 1.177)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 1.935, MAE_g(kcal/mol): 0.9790000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 2.09, MAE_h(kcal/mol): 1.177)"""), +) + +entry( + index = 730, + label = "CCCCO + [CH3] <=> C + C[CH]CCO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.2400358712610919,B_g=-2.3447058698986205,E_g=-0.07056299577826448,L_g=0.19386131169249765,A_g=0.8142307039342123,K_g=0.005578479096951929,S_h=1.0621688097110915,B_h=-4.935487909055558,E_h=-0.13486577979726885,L_h=0.3731643323382851,A_h=1.4955601910120009,K_h=-1.7474200922118357,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.292, MAE_g(kcal/mol): 0.215, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.623, MAE_h(kcal/mol): 0.49200000000000005)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.292, MAE_g(kcal/mol): 0.215, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.623, MAE_h(kcal/mol): 0.49200000000000005)"""), +) + +entry( + index = 731, + label = "CCCCO + [CH3] <=> C + [CH2]CCCO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.20494496529905656,B_g=-1.9690198597556687,E_g=-0.006729361118267899,L_g=0.16327130739344328,A_g=0.4103737408745899,K_g=0.18454429864095245,S_h=1.0875981710610603,B_h=-4.636500488651644,E_h=-0.07083422275144086,L_h=0.3369518661898717,A_h=1.0516642623445578,K_h=-1.5576271851169838,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.5489999999999999, MAE_g(kcal/mol): 0.37799999999999995, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.833, MAE_h(kcal/mol): 0.6659999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.5489999999999999, MAE_g(kcal/mol): 0.37799999999999995, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.833, MAE_h(kcal/mol): 0.6659999999999999)"""), +) + +entry( + index = 732, + label = "CCCCO + [CH]=O <=> C=O + CCCC[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.14250411779861433,B_g=-2.1098966157152246,E_g=-0.1254608012409097,L_g=0.2592050208518006,A_g=0.6020285844880041,K_g=0.02302497088505389,S_h=0.8340376034348223,B_h=-4.493292646814519,E_h=0.038983379550053036,L_h=0.4287585313807074,A_h=0.9223329788918341,K_h=-1.4967037425745824,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.268, MAE_g(kcal/mol): 0.19, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.601, MAE_h(kcal/mol): 0.43799999999999994)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.268, MAE_g(kcal/mol): 0.19, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.601, MAE_h(kcal/mol): 0.43799999999999994)"""), +) + +entry( + index = 733, + label = "CCCCO + [CH]=O <=> C=O + CCC[CH]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.2540956911138564,B_g=-2.425377568271756,E_g=-0.29305707928770597,L_g=0.28272846293080023,A_g=0.1308706797869682,K_g=-0.3363727599498465,S_h=1.183583197730559,B_h=-4.661512013853747,E_h=-0.1787972189931071,L_h=0.36380333653433283,A_h=-0.18731521204259222,K_h=-1.8293819513222425,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.272, MAE_g(kcal/mol): 0.20800000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.593, MAE_h(kcal/mol): 0.47100000000000003)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.272, MAE_g(kcal/mol): 0.20800000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.593, MAE_h(kcal/mol): 0.47100000000000003)"""), +) + +entry( + index = 734, + label = "CCCCO + [CH]=O <=> C=O + CC[CH]CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.22517703140626724,B_g=-2.638312733591414,E_g=-0.05444331702110641,L_g=0.2206834602020208,A_g=1.1549064431612084,K_g=0.021016425191801812,S_h=1.0864986022508858,B_h=-5.488211828095339,E_h=-0.16692187584322257,L_h=0.4151605304282162,A_h=2.144679642410411,K_h=-1.675391004686672,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.322, MAE_g(kcal/mol): 0.23600000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.68, MAE_h(kcal/mol): 0.5329999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.322, MAE_g(kcal/mol): 0.23600000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.68, MAE_h(kcal/mol): 0.5329999999999999)"""), +) + +entry( + index = 735, + label = "CCCCO + [CH]=O <=> C=O + C[CH]CCO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.12422928417351427,B_g=-2.685594192428917,E_g=-0.09597036575202979,L_g=0.2609716614068142,A_g=1.1684458004438236,K_g=-0.16700984134803654,S_h=0.9294875066167027,B_h=-5.498107947386909,E_h=-0.17850400064372723,L_h=0.4583809151268083,A_h=2.146021116358824,K_h=-1.942439616384384,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.322, MAE_g(kcal/mol): 0.235, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.68, MAE_h(kcal/mol): 0.524)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.322, MAE_g(kcal/mol): 0.235, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.68, MAE_h(kcal/mol): 0.524)"""), +) + +entry( + index = 736, + label = "CCCCO + [CH]=O <=> C=O + [CH2]CCCO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.08980544995631812,B_g=-2.575285449392212,E_g=-0.1330185041961757,L_g=0.2836447702726123,A_g=1.2125678315667587,K_g=-0.1762242279772988,S_h=0.8265385441494322,B_h=-5.237920645064685,E_h=-0.18336409478469853,L_h=0.4999006333989971,A_h=2.144752946997756,K_h=-1.9154415368652329,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.311, MAE_g(kcal/mol): 0.22399999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.649, MAE_h(kcal/mol): 0.494)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.311, MAE_g(kcal/mol): 0.22399999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.649, MAE_h(kcal/mol): 0.494)"""), +) + +entry( + index = 737, + label = "CCCCO + [H] <=> [H][H] + CCCC[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.11256652432693014,B_g=-2.2909589464572915,E_g=-0.10455433293012532,L_g=0.3334772287497203,A_g=-0.3757006710604209,K_g=0.10824155367357711,S_h=0.5884232530767783,B_h=-4.685900450063417,E_h=0.043059114606433156,L_h=0.4754682144369199,A_h=-0.4660705663392953,K_h=-1.9799275823525995,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.24100000000000002, MAE_g(kcal/mol): 0.182, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.62, MAE_h(kcal/mol): 0.491)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.24100000000000002, MAE_g(kcal/mol): 0.182, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.62, MAE_h(kcal/mol): 0.491)"""), +) + +entry( + index = 738, + label = "CCCCO + [H] <=> [H][H] + CCC[CH]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.28118173613782144,B_g=1.1355686930196063,E_g=-0.32917424947257085,L_g=0.017629753256464376,A_g=-0.9510024030024502,K_g=1.5697297724876376,S_h=0.4822415583075948,B_h=1.751986968003427,E_h=0.08545115746802713,L_h=-0.0023457467950389194,A_h=-2.0319738393675255,K_h=0.6037072595382038,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.184, MAE_g(kcal/mol): 0.14300000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.591, MAE_h(kcal/mol): 0.418)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.184, MAE_g(kcal/mol): 0.14300000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.591, MAE_h(kcal/mol): 0.418)"""), +) + +entry( + index = 739, + label = "CCCCO + [H] <=> [H][H] + CC[CH]CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.5292737815481251,B_g=-1.2796415289874028,E_g=-0.21291317394345438,L_g=0.10494284724305362,A_g=0.20199079042905443,K_g=0.8507070665970674,S_h=1.2419483101746212,B_h=-2.1355312299097595,E_h=-0.042978479560353694,L_h=0.12027816691562057,A_h=-0.18885460837683649,K_h=-0.4956562977917236,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.18899999999999997, MAE_g(kcal/mol): 0.13, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.41600000000000004, MAE_h(kcal/mol): 0.32899999999999996)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.18899999999999997, MAE_g(kcal/mol): 0.13, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.41600000000000004, MAE_h(kcal/mol): 0.32899999999999996)"""), +) + +entry( + index = 740, + label = "CCCCO + [H] <=> [H][H] + C[CH]CCO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.3556885187152451,B_g=0.10560991898789283,E_g=-0.09964292557801258,L_g=-0.004229674689804551,A_g=0.022665778407063554,K_g=1.4111059759318654,S_h=0.6286161583180233,B_h=0.11146695551675563,E_h=0.10972230633794544,L_h=0.022431203727559662,A_h=-0.20603720365049655,K_h=0.2680602150030725,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.071, MAE_g(kcal/mol): 0.061, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.28800000000000003, MAE_h(kcal/mol): 0.196)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.071, MAE_g(kcal/mol): 0.061, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.28800000000000003, MAE_h(kcal/mol): 0.196)"""), +) + +entry( + index = 741, + label = "CCCCO + [H] <=> [H][H] + [CH2]CCCO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.35436903614303567,B_g=-2.2061528693579,E_g=-0.04191556304385168,L_g=0.1819273248727372,A_g=0.7219109066319619,K_g=0.7999143180257404,S_h=1.1722283171508239,B_h=-4.637108916726607,E_h=-0.05410611591931957,L_h=0.3879352066882958,A_h=1.2389501525522122,K_h=-1.1422174190917946,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.293, MAE_g(kcal/mol): 0.22, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.624, MAE_h(kcal/mol): 0.49)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.293, MAE_g(kcal/mol): 0.22, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.624, MAE_h(kcal/mol): 0.49)"""), +) + +entry( + index = 742, + label = "CCCCO + [OH] <=> O + CCCC[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.13071674015354376,B_g=-3.6383485750689117,E_g=0.03639572761677573,L_g=0.40641529315796177,A_g=-0.026528930160143276,K_g=-0.9711098513111744,S_h=0.676967864130763,B_h=-6.735995183422618,E_h=0.2579515124082017,L_h=0.4941388928336828,A_h=0.20817036714223508,K_h=-2.96747965260525,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.405, MAE_g(kcal/mol): 0.32299999999999995, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.915, MAE_h(kcal/mol): 0.7190000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.405, MAE_g(kcal/mol): 0.32299999999999995, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.915, MAE_h(kcal/mol): 0.7190000000000001)"""), +) + +entry( + index = 743, + label = "CCCCO + [OH] <=> O + CCC[CH]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=1.418040589894699,B_g=-2.7544125390283716,E_g=0.2182937306545749,L_g=-0.0008063504607946285,A_g=1.0842481514193953,K_g=0.1690183870412886,S_h=2.6100611456286638,B_h=-4.583420636955154,E_h=0.922230352469551,L_h=-0.0917700128971632,A_h=1.20104435043613,K_h=-1.2134328256974294,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.546, MAE_g(kcal/mol): 0.35, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.122, MAE_h(kcal/mol): 0.715)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.546, MAE_g(kcal/mol): 0.35, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.122, MAE_h(kcal/mol): 0.715)"""), +) + +entry( + index = 744, + label = "CCCCO + [OH] <=> O + CC[CH]CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.011750725351398088,B_g=-1.5809527048101522,E_g=1.2519177340535366,L_g=-0.05470721353554829,A_g=0.13795190292449191,K_g=1.1191191436193957,S_h=0.6530339163626316,B_h=-4.24119817093518,E_h=1.4535420015458662,L_h=0.0930675040931691,A_h=0.8773826059319008,K_h=-0.48973328713425035,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.402, MAE_g(kcal/mol): 0.32899999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7190000000000001, MAE_h(kcal/mol): 0.57)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.402, MAE_g(kcal/mol): 0.32899999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7190000000000001, MAE_h(kcal/mol): 0.57)"""), +) + +entry( + index = 745, + label = "CCCCO + [OH] <=> O + C[CH]CCO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.7797262346709367,B_g=-4.753406644549396,E_g=0.23920019896535927,L_g=0.24831928963107308,A_g=1.1762380780785935,K_g=-0.5893762127122629,S_h=2.230438679145287,B_h=-9.199146605553235,E_h=0.27268573446453986,L_h=0.38698224705281115,A_h=1.949542830898111,K_h=-2.591932921178254,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.628, MAE_g(kcal/mol): 0.465, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.286, MAE_h(kcal/mol): 0.9990000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.628, MAE_g(kcal/mol): 0.465, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.286, MAE_h(kcal/mol): 0.9990000000000001)"""), +) + +entry( + index = 746, + label = "CCCCO + [OH] <=> O + [CH2]CCCO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.2800528454927089,B_g=-3.0129578185940673,E_g=0.36422850314093363,L_g=0.16484735602136005,A_g=1.4221603077034863,K_g=0.21641713321854378,S_h=1.0922016991463244,B_h=-6.127376516532301,E_h=0.4472092960154354,L_h=0.32095680523120007,A_h=2.8840077189955373,K_h=-1.578738906272334,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.405, MAE_g(kcal/mol): 0.307, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8290000000000001, MAE_h(kcal/mol): 0.645)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.405, MAE_g(kcal/mol): 0.307, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8290000000000001, MAE_h(kcal/mol): 0.645)"""), +) + +entry( + index = 747, + label = "CCCCO + [O]O <=> OO + CCCC[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3055115286776157,B_g=-2.43987721564859,E_g=-0.1664160741905423,L_g=0.3848344226436037,A_g=-0.06740356806369645,K_g=-0.9816950337237876,S_h=0.4117958498690823,B_h=-5.017970230736114,E_h=-0.043000470936557185,L_h=0.513095459121091,A_h=0.08755499912482766,K_h=-2.897781650957656,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.282, MAE_g(kcal/mol): 0.215, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.68, MAE_h(kcal/mol): 0.519)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.282, MAE_g(kcal/mol): 0.215, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.68, MAE_h(kcal/mol): 0.519)"""), +) + +entry( + index = 748, + label = "CCCCO + [O][O] <=> [O]O + CCCC[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.16530184446289883,B_g=-2.133031543481296,E_g=-0.23102673747639554,L_g=0.2973160758124485,A_g=-0.43492344717641906,K_g=-0.2917156053392931,S_h=0.7754305858525217,B_h=-4.259920162543084,E_h=0.05349768784435634,L_h=0.5169806022503743,A_h=-0.9253751192666501,K_h=-2.2055151194479987,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.252, MAE_g(kcal/mol): 0.184, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.723, MAE_h(kcal/mol): 0.584)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.252, MAE_g(kcal/mol): 0.184, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.723, MAE_h(kcal/mol): 0.584)"""), +) + +entry( + index = 749, + label = "CCCCO + [O][O] <=> [O]O + CCC[CH]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.9313274517590613,B_g=-1.2929683029667176,E_g=-0.40242019314766103,L_g=0.10349874687235781,A_g=-0.7120880919277364,K_g=0.2990240726975862,S_h=1.7443119777084093,B_h=-2.20287615430358,E_h=0.09174069106222524,L_h=0.15827193453651656,A_h=-1.9405483580308838,K_h=-1.1704396852196066,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.23, MAE_g(kcal/mol): 0.172, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.765, MAE_h(kcal/mol): 0.5760000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.23, MAE_g(kcal/mol): 0.172, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.765, MAE_h(kcal/mol): 0.5760000000000001)"""), +) + +entry( + index = 750, + label = "CCCCO + [O][O] <=> [O]O + CC[CH]CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.6648579463013745,B_g=-2.0894666272221825,E_g=-0.16613018629989695,L_g=0.13889753210124198,A_g=0.44915186758007697,K_g=0.1963976504146335,S_h=1.3920247918459703,B_h=-4.410040626966841,E_h=-0.10241383897965231,L_h=0.41470604198667743,A_h=0.4787889122436469,K_h=-1.6634863397018493,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.314, MAE_g(kcal/mol): 0.233, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6709999999999999, MAE_h(kcal/mol): 0.557)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.314, MAE_g(kcal/mol): 0.233, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6709999999999999, MAE_h(kcal/mol): 0.557)"""), +) + +entry( + index = 751, + label = "CCCCO + [O][O] <=> [O]O + C[CH]CCO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.6739477151321505,B_g=-2.0880078659340175,E_g=-0.08198385048661022,L_g=0.12092324728425627,A_g=0.6019552799006591,K_g=0.3839401066779951,S_h=1.3592283194678327,B_h=-4.422751642412457,E_h=-0.023259545564557782,L_h=0.4197200757610731,A_h=0.7879583398297765,K_h=-1.5439412186596784,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.325, MAE_g(kcal/mol): 0.243, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.675, MAE_h(kcal/mol): 0.557)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.325, MAE_g(kcal/mol): 0.243, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.675, MAE_h(kcal/mol): 0.557)"""), +) + +entry( + index = 752, + label = "CCCCO + [O][O] <=> [O]O + [CH2]CCCO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.5680812300885502,B_g=-2.2919338974689794,E_g=-0.15692313012936918,L_g=0.1657929851981101,A_g=0.561051320162168,K_g=0.2233517471813776,S_h=1.3643596405819804,B_h=-4.806611114044373,E_h=-0.1464918873501805,L_h=0.460990558436289,A_h=0.8531994225667964,K_h=-1.713106214875657,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.318, MAE_g(kcal/mol): 0.23800000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.682, MAE_h(kcal/mol): 0.565)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.318, MAE_g(kcal/mol): 0.23800000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.682, MAE_h(kcal/mol): 0.565)"""), +) + +entry( + index = 753, + label = "CCCCO + [O] <=> [OH] + CCCC[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.7232230587454368,B_g=-1.981987441256993,E_g=0.07680854662005561,L_g=0.09274496390885126,A_g=0.33335261095123386,K_g=0.8777344679511565,S_h=1.464610994234956,B_h=-4.267668457425447,E_h=0.24167056355888467,L_h=0.2792831473255868,A_h=0.23316723142686857,K_h=-0.7146024392736686,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.32, MAE_g(kcal/mol): 0.23600000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.644, MAE_h(kcal/mol): 0.499)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.32, MAE_g(kcal/mol): 0.23600000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.644, MAE_h(kcal/mol): 0.499)"""), +) + +entry( + index = 754, + label = "CCCCO + [O] <=> [OH] + CCC[CH]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=1.6937171515229135,B_g=-0.16207644261972032,E_g=-0.30211752628354377,L_g=-0.1955986304125734,A_g=-0.07773951487933668,K_g=-0.013143512510952445,S_h=2.5218390747589967,B_h=-0.14927746166928924,E_h=0.13017428620719101,L_h=-0.27094108528572963,A_h=-0.7639804093092379,K_h=-0.8741205517950497,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.293, MAE_g(kcal/mol): 0.23199999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.583, MAE_h(kcal/mol): 0.462)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.293, MAE_g(kcal/mol): 0.23199999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.583, MAE_h(kcal/mol): 0.462)"""), +) + +entry( + index = 755, + label = "CCCCO + [O] <=> [OH] + CC[CH]CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.7027051047475807,B_g=-2.1555727040898733,E_g=-0.08995205913100804,L_g=0.11513218488400392,A_g=0.39356499899638914,K_g=0.6811975388205677,S_h=1.6156184441655865,B_h=-4.644651958764404,E_h=-0.08646276077338766,L_h=0.27261242987719486,A_h=0.4687901665297935,K_h=-0.8612629271747427,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.336, MAE_g(kcal/mol): 0.24600000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6579999999999999, MAE_h(kcal/mol): 0.515)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.336, MAE_g(kcal/mol): 0.24600000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6579999999999999, MAE_h(kcal/mol): 0.515)"""), +) + +entry( + index = 756, + label = "CCCCO + [O] <=> [OH] + C[CH]CCO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.7992838985745737,B_g=-2.1372905400060382,E_g=0.13663975081101704,L_g=0.03728271312364982,A_g=0.6276631986825387,K_g=1.0626379590700994,S_h=1.7168520792889848,B_h=-4.808722286159908,E_h=0.1373581357669977,L_h=0.21238538091457065,A_h=1.0745866068073289,K_h=-0.5259384228239291,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.34600000000000003, MAE_g(kcal/mol): 0.265, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.677, MAE_h(kcal/mol): 0.534)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.34600000000000003, MAE_g(kcal/mol): 0.265, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.677, MAE_h(kcal/mol): 0.534)"""), +) + +entry( + index = 757, + label = "CCCCO + [O] <=> [OH] + [CH2]CCCO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.6671597103440066,B_g=-2.251557730759372,E_g=-0.03328028265461467,L_g=0.12688291023540205,A_g=0.6034946762349035,K_g=0.8027072228035835,S_h=1.483032437034746,B_h=-4.779275833423435,E_h=-0.002096511198066034,L_h=0.32912293626142936,A_h=1.0423839015866851,K_h=-0.8458982856672377,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.34299999999999997, MAE_g(kcal/mol): 0.256, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.664, MAE_h(kcal/mol): 0.52)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.34299999999999997, MAE_g(kcal/mol): 0.256, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.664, MAE_h(kcal/mol): 0.52)"""), +) + +entry( + index = 758, + label = "CCCCO[O] + C=O <=> CCCCOO + [CH]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.43487213396527763,B_g=0.03350019641664956,E_g=-0.45517017420109873,L_g=0.23675915620677193,A_g=0.30182430793416387,K_g=-0.4264127845856685,S_h=-0.3608638225817997,B_h=0.23898761566205887,E_h=-0.3402945553728022,L_h=0.1985674662000445,A_h=0.5483622960927543,K_h=-1.2390014657633535,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.128, MAE_g(kcal/mol): 0.1, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.156, MAE_h(kcal/mol): 0.121)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.128, MAE_g(kcal/mol): 0.1, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.156, MAE_h(kcal/mol): 0.121)"""), +) + +entry( + index = 759, + label = "CCCCO[O] + CC=O <=> CCCCOO + C[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4660998881742332,B_g=0.010695139293630572,E_g=-0.55556080657003,L_g=0.27990623631801903,A_g=0.18632560011343516,K_g=-0.6214029869232787,S_h=-0.4800277597697768,B_h=0.2914956915772582,E_h=-0.3404191731712886,L_h=0.2883142724864866,A_h=0.28147495448720133,K_h=-1.523313307780805,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.146, MAE_g(kcal/mol): 0.10800000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.235, MAE_h(kcal/mol): 0.19)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.146, MAE_g(kcal/mol): 0.10800000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.235, MAE_h(kcal/mol): 0.19)"""), +) + +entry( + index = 760, + label = "CCCCO[O] + CCC=O <=> CCCCOO + CC[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.49322991595060517,B_g=-0.1301962775833945,E_g=-0.6116388158889291,L_g=0.28478832183519376,A_g=0.09817683383111325,K_g=-1.0549629687750812,S_h=-0.5144589244457075,B_h=0.1755938085261321,E_h=-0.31044492740593194,L_h=0.26674806288959757,A_h=0.06716899338419254,K_h=-1.9757932036263437,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.163, MAE_g(kcal/mol): 0.11900000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.272, MAE_h(kcal/mol): 0.21600000000000003)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.163, MAE_g(kcal/mol): 0.11900000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.272, MAE_h(kcal/mol): 0.21600000000000003)"""), +) + +entry( + index = 761, + label = "CCCCO[O] + [O]O <=> CCCCOO + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-1.05083592050756,B_g=-5.098180110208975,E_g=-0.000659741286104696,L_g=0.7313232156470555,A_g=0.8957234136856114,K_g=-2.3822451490779777,S_h=-0.5702510458739611,B_h=-8.30543906801961,E_h=0.020569267208997523,L_h=0.8751028332654722,A_h=2.2362370720042737,K_h=-4.494311580578613,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.608, MAE_g(kcal/mol): 0.491, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.23, MAE_h(kcal/mol): 1.0)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.608, MAE_g(kcal/mol): 0.491, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.23, MAE_h(kcal/mol): 1.0)"""), +) + +entry( + index = 762, + label = "CCCO[O] + C=O <=> CCCOO + [CH]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5012127855124721,B_g=0.030274794573471053,E_g=-0.4891761722704286,L_g=0.26031925057944405,A_g=0.3252744454258186,K_g=-0.43394116570599656,S_h=-0.435187343690861,B_h=0.2406589602535241,E_h=-0.36683081599167994,L_h=0.23791003822808787,A_h=0.5721349737687269,K_h=-1.314879044124128,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.136, MAE_g(kcal/mol): 0.105, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.172, MAE_h(kcal/mol): 0.13)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.136, MAE_g(kcal/mol): 0.105, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.172, MAE_h(kcal/mol): 0.13)"""), +) + +entry( + index = 763, + label = "CCCO[O] + CC=O <=> CCCOO + C[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.553434973537026,B_g=-0.13749741448295316,E_g=-0.6598952257381204,L_g=0.3286317955262181,A_g=0.08581768040475196,K_g=-0.9580836261399739,S_h=-0.6135960483710398,B_h=0.21957656093311184,E_h=-0.38720216081484615,L_h=0.34419435941955434,A_h=0.029974245765356684,K_h=-2.0521326008873912,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.18600000000000003, MAE_g(kcal/mol): 0.142, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.32899999999999996, MAE_h(kcal/mol): 0.261)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.18600000000000003, MAE_g(kcal/mol): 0.142, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.32899999999999996, MAE_h(kcal/mol): 0.261)"""), +) + +entry( + index = 764, + label = "CCCO[O] + CCC=O <=> CCCOO + CC[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4619141962368356,B_g=-0.1371528829224318,E_g=-0.6480711957993773,L_g=0.29611388057999105,A_g=0.2042192498843414,K_g=-0.9565075775120573,S_h=-0.5076415978226256,B_h=0.20261387942148662,E_h=-0.37097985563540503,L_h=0.3137729556713934,A_h=0.12117981333996365,K_h=-1.9734914395837115,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.188, MAE_g(kcal/mol): 0.139, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.295, MAE_h(kcal/mol): 0.233)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.188, MAE_g(kcal/mol): 0.139, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.295, MAE_h(kcal/mol): 0.233)"""), +) + +entry( + index = 765, + label = "CCCO[O] + [O]O <=> CCCOO + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-1.0843141255480058,B_g=-5.101588773520517,E_g=0.00919972571179326,L_g=0.7345266261140306,A_g=0.8310247848949441,K_g=-2.3783746668661636,S_h=-0.5964061226386451,B_h=-8.320261255580764,E_h=0.023464798409123692,L_h=0.8701840954546249,A_h=2.2002958328290374,K_h=-4.494985982782188,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.599, MAE_g(kcal/mol): 0.48100000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.222, MAE_h(kcal/mol): 0.9940000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.599, MAE_g(kcal/mol): 0.48100000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.222, MAE_h(kcal/mol): 0.9940000000000001)"""), +) + +entry( + index = 766, + label = "CCO + CO[O] <=> COO + CC[O]", + degeneracy = 1.0, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5182267802352387,B_g=-2.1083278975460424,E_g=-0.35624563357906686,L_g=0.4485800917987862,A_g=-0.437283854888927,K_g=-1.2949328659075627,S_h=-0.009060446995837825,B_h=-4.2995486224617725,E_h=-0.16977342429094178,L_h=0.5506640601353863,A_h=-0.37067930682729067,K_h=-3.092705879166656,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.23600000000000002, MAE_g(kcal/mol): 0.17600000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.594, MAE_h(kcal/mol): 0.446)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.23600000000000002, MAE_g(kcal/mol): 0.17600000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.594, MAE_h(kcal/mol): 0.446)"""), +) + +entry( + index = 767, + label = "CCO + C[CH2] <=> CC + C[CH]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.41353316858915795,B_g=-0.5356659415646061,E_g=-0.4056309340733706,L_g=0.1004785978737452,A_g=-0.5605821708031602,K_g=-0.06808530072600462,S_h=1.0039356455242503,B_h=-0.5938258011641023,E_h=-0.0794548422232089,L_h=-0.0123738143438303,A_h=-1.2519470558884747,K_h=-1.1060855879894609,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.172, MAE_g(kcal/mol): 0.13699999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.42700000000000005, MAE_h(kcal/mol): 0.344)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.172, MAE_g(kcal/mol): 0.13699999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.42700000000000005, MAE_h(kcal/mol): 0.344)"""), +) + +entry( + index = 768, + label = "CCO + C[CH2] <=> CC + [CH2]CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.19812763867597472,B_g=0.038712152576876664,E_g=-0.23623136317788815,L_g=0.14729823781097512,A_g=-0.15354378865276624,K_g=-0.05778600620403687,S_h=-0.23724296648324866,B_h=0.29057205377671164,E_h=0.026023128507463005,L_h=0.17331403585970365,A_h=-0.25440357038070527,K_h=-1.2088292976121655,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.085, MAE_g(kcal/mol): 0.066, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.243, MAE_h(kcal/mol): 0.17800000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.085, MAE_g(kcal/mol): 0.066, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.243, MAE_h(kcal/mol): 0.17800000000000002)"""), +) + +entry( + index = 769, + label = "CCO + [CH3] <=> C + CC[O]", + degeneracy = 1.0, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.09150611638272133,B_g=-2.1224536915274177,E_g=-0.07765154937452272,L_g=0.2596081960821979,A_g=0.0807156811255423,K_g=-0.10112367824238089,S_h=0.6215642570154377,B_h=-4.654408799340019,E_h=-0.1022232470525554,L_h=0.39255339569102865,A_h=0.48548895152697674,K_h=-1.817785165604269,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.24600000000000002, MAE_g(kcal/mol): 0.187, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.597, MAE_h(kcal/mol): 0.469)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.24600000000000002, MAE_g(kcal/mol): 0.187, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.597, MAE_h(kcal/mol): 0.469)"""), +) + +entry( + index = 770, + label = "CCO + [CH3] <=> C + C[CH]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.15328722259705885,B_g=0.7002127487778519,E_g=-0.3765216824386845,L_g=0.09596303529329528,A_g=-0.5647971845754958,K_g=0.3856627644806018,S_h=-0.01639823618906894,B_h=1.100140585955784,E_h=-0.1707923580550368,L_h=0.05147448123363529,A_h=-1.1226890770230955,K_h=-0.5244869919944988,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.141, MAE_g(kcal/mol): 0.099, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.275, MAE_h(kcal/mol): 0.21600000000000003)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.141, MAE_g(kcal/mol): 0.099, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.275, MAE_h(kcal/mol): 0.21600000000000003)"""), +) + +entry( + index = 771, + label = "CCO + [CH3] <=> C + [CH2]CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.02578122336922462,B_g=-1.8765901055724008,E_g=-0.16360850849523012,L_g=0.2541836566186704,A_g=0.373149671420816,K_g=-0.04424664892142161,S_h=0.5923083962060616,B_h=-4.0912682984385205,E_h=-0.18068114688787273,L_h=0.42283552072323416,A_h=0.8415073408852743,K_h=-1.7240579202249948,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.24, MAE_g(kcal/mol): 0.171, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.551, MAE_h(kcal/mol): 0.41700000000000004)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.24, MAE_g(kcal/mol): 0.171, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.551, MAE_h(kcal/mol): 0.41700000000000004)"""), +) + +entry( + index = 772, + label = "CCO + [H] <=> [H][H] + CC[O]", + degeneracy = 1.0, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.25834002672112993,B_g=-1.9684920667267847,E_g=-0.17106358502821317,L_g=0.3596836187255458,A_g=-0.5622022021834839,K_g=0.12364284747475454,S_h=0.2740272084129527,B_h=-4.15148801694241,E_h=0.025869188874038575,L_h=0.503485227720166,A_h=-0.7122713533960988,K_h=-1.8886047274382407,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.23399999999999999, MAE_g(kcal/mol): 0.17600000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.5920000000000001, MAE_h(kcal/mol): 0.461)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.23399999999999999, MAE_g(kcal/mol): 0.17600000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.5920000000000001, MAE_h(kcal/mol): 0.461)"""), +) + +entry( + index = 773, + label = "CCO + [H] <=> [H][H] + C[CH]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.10865938982144344,B_g=1.2892590908470625,E_g=-0.4154464183188615,L_g=0.07104680605474127,A_g=-1.1038864503691117,K_g=1.374966814370797,S_h=0.11064594413849203,B_h=2.1559318965678633,E_h=0.04049345404935934,L_h=0.057947276296195796,A_h=-2.285996225894037,K_h=0.3853402242962839,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.217, MAE_g(kcal/mol): 0.163, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.635, MAE_h(kcal/mol): 0.434)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.217, MAE_g(kcal/mol): 0.163, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.635, MAE_h(kcal/mol): 0.434)"""), +) + +entry( + index = 774, + label = "CCO + [H] <=> [H][H] + [CH2]CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.2715201915257549,B_g=-0.9295388198278441,E_g=-0.3242628421204581,L_g=0.17867260119462067,A_g=-0.12603257702220041,K_g=0.714902988081783,S_h=0.780144070818803,B_h=-1.4720294184742668,E_h=-0.10470094210481524,L_h=0.21877021047231718,A_h=-0.6609508117958879,K_h=-0.6784486167951315,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.134, MAE_g(kcal/mol): 0.096, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.41600000000000004, MAE_h(kcal/mol): 0.322)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.134, MAE_g(kcal/mol): 0.096, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.41600000000000004, MAE_h(kcal/mol): 0.322)"""), +) + +entry( + index = 775, + label = "CCO + [OH] <=> O + CC[O]", + degeneracy = 1.0, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4409857365498478,B_g=-3.2129180719536654,E_g=-0.07429419927412326,L_g=0.4834877362924592,A_g=-0.31500447273878884,K_g=-1.0794833532419725,S_h=0.05675974198120735,B_h=-5.899765772826182,E_h=0.18169275019323328,L_h=0.5951892664887187,A_h=-0.20254057483414167,K_h=-3.0566107003579943,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.369, MAE_g(kcal/mol): 0.27899999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.836, MAE_h(kcal/mol): 0.634)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.369, MAE_g(kcal/mol): 0.27899999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.836, MAE_h(kcal/mol): 0.634)"""), +) + +entry( + index = 776, + label = "CCO + [OH] <=> O + C[CH]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.4950625306342294,B_g=-1.6901252267430102,E_g=0.20098651758242841,L_g=0.11452375680904073,A_g=1.3429913533709228,K_g=0.10937777477742408,S_h=1.1224325109673883,B_h=-2.8274532298588957,E_h=0.7383971083258448,L_h=0.09598502666949878,A_h=1.3087507806220888,K_h=-1.1139438397528414,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.38, MAE_g(kcal/mol): 0.256, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.696, MAE_h(kcal/mol): 0.466)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.38, MAE_g(kcal/mol): 0.256, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.696, MAE_h(kcal/mol): 0.466)"""), +) + +entry( + index = 777, + label = "CCO + [OH] <=> O + [CH2]CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.22398949709127877,B_g=-2.6300513065976365,E_g=0.591428741157922,L_g=0.22541160608577113,A_g=0.2122461021986152,K_g=-0.07034308201622959,S_h=0.3391949865626277,B_h=-5.391405790047576,E_h=0.6779354846837167,L_h=0.4198227021833561,A_h=1.0184792756534915,K_h=-1.8783787375036178,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.47100000000000003, MAE_g(kcal/mol): 0.363, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.863, MAE_h(kcal/mol): 0.682)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.47100000000000003, MAE_g(kcal/mol): 0.363, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.863, MAE_h(kcal/mol): 0.682)"""), +) + +entry( + index = 778, + label = "CCO + [O]O <=> OO + CC[O]", + degeneracy = 1.0, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5114387754470948,B_g=-2.2934439719682858,E_g=-0.22403347984368577,L_g=0.4480376378524335,A_g=-0.23366570262081432,K_g=-1.0929494059372429,S_h=0.005277930288837568,B_h=-4.60395325187048,E_h=-0.07235162770948166,L_h=0.5764526139633454,A_h=-0.09674006391915192,K_h=-2.9616006247001843,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.27699999999999997, MAE_g(kcal/mol): 0.203, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.654, MAE_h(kcal/mol): 0.48)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.27699999999999997, MAE_g(kcal/mol): 0.203, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.654, MAE_h(kcal/mol): 0.48)"""), +) + +entry( + index = 779, + label = "CCO + [O][O] <=> [O]O + C[CH]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.6670057707105821,B_g=-1.0091182798495395,E_g=-0.4745079243427009,L_g=0.1755058430213181,A_g=-0.9571306665044894,K_g=0.25982810984423277,S_h=1.2450051114669063,B_h=-1.7431097824759516,E_h=0.04355025534164444,L_h=0.272377855197691,A_h=-2.234924919890799,K_h=-1.2638297294970935,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.198, MAE_g(kcal/mol): 0.15, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.787, MAE_h(kcal/mol): 0.594)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.198, MAE_g(kcal/mol): 0.15, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.787, MAE_h(kcal/mol): 0.594)"""), +) + +entry( + index = 780, + label = "CCO + [O][O] <=> [O]O + [CH2]CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.46995570946857845,B_g=-1.7092797154162498,E_g=-0.23756550666756657,L_g=0.1877843614016,A_g=0.1599726009629198,K_g=0.34381317556536056,S_h=1.0361456812036285,B_h=-3.7402639428546185,E_h=-0.11293304726365497,L_h=0.4883771522683684,A_h=-0.01356134865881875,K_h=-1.426749174871281,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.271, MAE_g(kcal/mol): 0.19899999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.677, MAE_h(kcal/mol): 0.546)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.271, MAE_g(kcal/mol): 0.19899999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.677, MAE_h(kcal/mol): 0.546)"""), +) + +entry( + index = 781, + label = "CCO + [O] <=> [OH] + CC[O]", + degeneracy = 1.0, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.02226260317666624,B_g=-1.5957309096188972,E_g=-0.1772578226588628,L_g=0.3097265424499513,A_g=-0.9601361545856331,K_g=-0.04214280726462108,S_h=0.3936383035837341,B_h=-3.3674734639117925,E_h=0.15184312222636304,L_h=0.46071933146311267,A_h=-1.4035409425178649,K_h=-1.9248171935866538,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.228, MAE_g(kcal/mol): 0.177, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.639, MAE_h(kcal/mol): 0.524)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.228, MAE_g(kcal/mol): 0.177, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.639, MAE_h(kcal/mol): 0.524)"""), +) + +entry( + index = 782, + label = "CCO + [O] <=> [OH] + C[CH]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.6127896979102451,B_g=2.192474233359329,E_g=-0.3141468090668527,L_g=-0.15915892004339063,A_g=-0.5119885598521821,K_g=1.9978872062521165,S_h=0.8069588888695917,B_h=3.0705459024122725,E_h=0.020759859136094433,L_h=-0.17338734044704862,A_h=-1.6608400440986963,K_h=1.3894151485364898,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.27, MAE_g(kcal/mol): 0.23800000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.605, MAE_h(kcal/mol): 0.489)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.27, MAE_g(kcal/mol): 0.23800000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.605, MAE_h(kcal/mol): 0.489)"""), +) + +entry( + index = 783, + label = "CCO + [O] <=> [OH] + [CH2]CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.42130345484772436,B_g=-1.7245344000427374,E_g=-0.1827410057922663,L_g=0.18530666634934012,A_g=0.1289207777635921,K_g=0.5863707246311193,S_h=1.0922163600637933,B_h=-3.838396793933325,E_h=-0.0926643288627718,L_h=0.3778558259283629,A_h=-0.004918737810847233,K_h=-1.0065966020448727,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.272, MAE_g(kcal/mol): 0.192, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.578, MAE_h(kcal/mol): 0.44299999999999995)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.272, MAE_g(kcal/mol): 0.192, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.578, MAE_h(kcal/mol): 0.44299999999999995)"""), +) + +entry( + index = 784, + label = "CCO[O] + C=O <=> CCOO + [CH]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.47083536451671804,B_g=0.0008283418369981184,E_g=-0.4525971831852904,L_g=0.2503938094529356,A_g=0.27986225356561206,K_g=-0.44047993489716747,S_h=-0.3964018865266393,B_h=0.20367679593798863,E_h=-0.3272463388253982,L_h=0.19664688601160638,A_h=0.548978054626452,K_h=-1.2691736339145416,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.128, MAE_g(kcal/mol): 0.10099999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.16399999999999998, MAE_h(kcal/mol): 0.126)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.128, MAE_g(kcal/mol): 0.10099999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.16399999999999998, MAE_h(kcal/mol): 0.126)"""), +) + +entry( + index = 785, + label = "CCO[O] + CCC <=> CCOO + C[CH]C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.08134610057670902,B_g=-0.13505637172436577,E_g=0.005182634325289112,L_g=-0.03901270138499102,A_g=0.45207672061514126,K_g=0.44910788482767006,S_h=0.435172682773392,B_h=-0.5226910296045472,E_h=0.0581525291407617,L_h=-0.045595453328568986,A_h=0.4805848746335985,K_h=-0.23205300169922508,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.21600000000000003, MAE_g(kcal/mol): 0.14800000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.237, MAE_h(kcal/mol): 0.17600000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.21600000000000003, MAE_g(kcal/mol): 0.14800000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.237, MAE_h(kcal/mol): 0.17600000000000002)"""), +) + +entry( + index = 786, + label = "CCO[O] + CCC <=> CCOO + [CH2]CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.06461066328585323,B_g=0.03304570797511078,E_g=-0.07397165908980541,L_g=0.009529596354845609,A_g=0.22522101415867424,K_g=0.28250854916876533,S_h=0.1766860468775721,B_h=-0.17738244045734927,E_h=0.0418935716676482,L_h=0.034013328528064324,A_h=0.16729572923868188,K_h=-0.5592920100658888,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.22, MAE_g(kcal/mol): 0.163, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.185, MAE_h(kcal/mol): 0.149)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.22, MAE_g(kcal/mol): 0.163, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.185, MAE_h(kcal/mol): 0.149)"""), +) + +entry( + index = 787, + label = "CCO[O] + [O]O <=> CCOO + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-1.0920404290541652,B_g=-5.101955296457242,E_g=0.007447746074248567,L_g=0.7345926002426411,A_g=0.7996357605938296,K_g=-2.37885847714264,S_h=-0.5861654717865534,B_h=-8.332635069924592,E_h=0.01742450041189847,L_h=0.8458909552085032,A_h=2.2027515365050934,K_h=-4.459286648745189,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.599, MAE_g(kcal/mol): 0.48, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.232, MAE_h(kcal/mol): 1.006)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.599, MAE_g(kcal/mol): 0.48, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.232, MAE_h(kcal/mol): 1.006)"""), +) + +entry( + index = 788, + label = "CO + CC(C)O[O] <=> CC(C)OO + [CH2]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.21517095523367935,B_g=-0.6673503022711035,E_g=-0.20415327575573095,L_g=0.1453703271638025,A_g=-1.5196187565786188,K_g=-0.45151960575131944,S_h=0.9599748844934742,B_h=-1.2871552491902618,E_h=0.19993093152466085,L_h=0.05726554363388762,A_h=-2.119286933354115,K_h=-1.6254779111634843,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.35700000000000004, MAE_g(kcal/mol): 0.27399999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.638, MAE_h(kcal/mol): 0.535)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.35700000000000004, MAE_g(kcal/mol): 0.27399999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.638, MAE_h(kcal/mol): 0.535)"""), +) + +entry( + index = 789, + label = "CO + CCO[O] <=> CCOO + [CH2]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.16138004903994316,B_g=-0.6177157661798269,E_g=0.28170952916670516,L_g=0.01271834590435164,A_g=-1.5120317317884149,K_g=-0.10478157715089473,S_h=0.9157135746545836,B_h=-1.171312009809012,E_h=0.6741896202703889,L_h=-0.1028829883386601,A_h=-2.1383534565225406,K_h=-1.188172064898354,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.4, MAE_g(kcal/mol): 0.309, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.649, MAE_h(kcal/mol): 0.536)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.4, MAE_g(kcal/mol): 0.309, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.649, MAE_h(kcal/mol): 0.536)"""), +) + +entry( + index = 790, + label = "CO + CO[O] <=> COO + [CH2]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.21709886588085195,B_g=-0.9431514816978045,E_g=-0.42381047173492226,L_g=0.209423875585834,A_g=-0.7666267049123914,K_g=-0.5823096504922082,S_h=0.8696196501320688,B_h=-1.3802227532834308,E_h=-0.04829306214286374,L_h=0.09452626538133395,A_h=-1.4243960976175079,K_h=-1.6826554892925583,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.28300000000000003, MAE_g(kcal/mol): 0.23800000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.565, MAE_h(kcal/mol): 0.46)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.28300000000000003, MAE_g(kcal/mol): 0.23800000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.565, MAE_h(kcal/mol): 0.46)"""), +) + +entry( + index = 791, + label = "CO + [CH3] <=> C + [CH2]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.06694174916342316,B_g=0.609923488545057,E_g=-0.33311803627173,L_g=0.08900642995425799,A_g=-0.6686184716321715,K_g=0.5740042407460235,S_h=0.13446993502560606,B_h=0.9525931125478361,E_h=-0.06826856219436704,L_h=0.05015499866142589,A_h=-1.2895449787377076,K_h=-0.3940121569791934,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.14300000000000002, MAE_g(kcal/mol): 0.10300000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.34299999999999997, MAE_h(kcal/mol): 0.258)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.14300000000000002, MAE_g(kcal/mol): 0.10300000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.34299999999999997, MAE_h(kcal/mol): 0.258)"""), +) + +entry( + index = 792, + label = "CO + [CH]=O <=> C=O + [CH2]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.1321828319004431,B_g=-2.235100850900427,E_g=-0.30267464114736553,L_g=0.3180832654072774,A_g=-0.1690550393349611,K_g=-0.29244865121274277,S_h=0.9184185139276128,B_h=-4.272609186612498,E_h=-0.08167597121976136,L_h=0.3979999265307596,A_h=-0.4854449687745698,K_h=-1.859766702776731,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.257, MAE_g(kcal/mol): 0.19899999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.607, MAE_h(kcal/mol): 0.475)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.257, MAE_g(kcal/mol): 0.19899999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.607, MAE_h(kcal/mol): 0.475)"""), +) + +entry( + index = 793, + label = "CO + [H] <=> [H][H] + C[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.21502434605898943,B_g=-2.171597086883483,E_g=-0.1314644469444624,L_g=0.35785833450065613,A_g=-0.5302633934772821,K_g=0.09396182005877769,S_h=0.3903029448595381,B_h=-4.511897351082671,E_h=0.0839557438861898,L_h=0.5090270545234454,A_h=-0.5504954595844929,K_h=-1.9990160968972288,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.244, MAE_g(kcal/mol): 0.187, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6409999999999999, MAE_h(kcal/mol): 0.508)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.244, MAE_g(kcal/mol): 0.187, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6409999999999999, MAE_h(kcal/mol): 0.508)"""), +) + +entry( + index = 794, + label = "CO + [H] <=> [H][H] + [CH2]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.16722975511007146,B_g=1.2531932338733391,E_g=-0.3738167431656553,L_g=0.05734617867996707,A_g=-1.1040917032136777,K_g=1.546147686738762,S_h=0.2259100772797169,B_h=2.0844745848239903,E_h=0.11717738287092849,L_h=0.07753426203477078,A_h=-2.2283421679472215,K_h=0.45294904520454626,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.218, MAE_g(kcal/mol): 0.165, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7290000000000001, MAE_h(kcal/mol): 0.47700000000000004)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.218, MAE_g(kcal/mol): 0.165, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7290000000000001, MAE_h(kcal/mol): 0.47700000000000004)"""), +) + +entry( + index = 795, + label = "CO + [OH] <=> O + C[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.35980823652403215,B_g=-3.332243279233802,E_g=-0.034995609998486873,L_g=0.4701243100194719,A_g=-0.15335319672566933,K_g=-1.0175922901466177,S_h=0.15932752059428407,B_h=-6.091772478458851,E_h=0.2291281486641609,L_h=0.6177230966385613,A_h=0.13546687741349758,K_h=-3.0968622492691154,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.379, MAE_g(kcal/mol): 0.289, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.855, MAE_h(kcal/mol): 0.647)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.379, MAE_g(kcal/mol): 0.289, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.855, MAE_h(kcal/mol): 0.647)"""), +) + +entry( + index = 796, + label = "CO + [OH] <=> O + [CH2]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.3060686435414375,B_g=-0.9008034215886174,E_g=0.26852936436208025,L_g=0.08260693947904245,A_g=1.283746585878721,K_g=0.4952897748549988,S_h=0.7909051842410441,B_h=-1.789357646631891,E_h=0.8137762154926734,L_h=0.12637710858272178,A_h=1.3933882571705871,K_h=-0.7534685314839698,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.297, MAE_g(kcal/mol): 0.203, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6, MAE_h(kcal/mol): 0.41200000000000003)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.297, MAE_g(kcal/mol): 0.203, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6, MAE_h(kcal/mol): 0.41200000000000003)"""), +) + +entry( + index = 797, + label = "CO + [O]O <=> OO + [CH2]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.19654425958932342,B_g=-2.1547516927116095,E_g=1.3700040938075428,L_g=-0.0829074882871568,A_g=-1.1500243576440334,K_g=-0.038250333676603375,S_h=0.8665261965461111,B_h=-2.725801758587631,E_h=1.8642016303111018,L_h=-0.18790897920008642,A_h=-1.8123313043058034,K_h=-1.2302562284930991,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.774, MAE_g(kcal/mol): 0.529, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.035, MAE_h(kcal/mol): 0.713)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.774, MAE_g(kcal/mol): 0.529, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.035, MAE_h(kcal/mol): 0.713)"""), +) + +entry( + index = 798, + label = "CO + [O][O] <=> [O]O + [CH2]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.611932034238309,B_g=-1.2760935869599064,E_g=-0.40486123590624845,L_g=0.20224735648476178,A_g=-0.9222596743044891,K_g=0.219180716161449,S_h=1.2056698698975974,B_h=-2.3842756861474332,E_h=0.11341685754013174,L_h=0.3530202317358883,A_h=-1.9470211530934445,K_h=-1.4898717550340317,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.228, MAE_g(kcal/mol): 0.179, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.87, MAE_h(kcal/mol): 0.6729999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.228, MAE_g(kcal/mol): 0.179, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.87, MAE_h(kcal/mol): 0.6729999999999999)"""), +) + +entry( + index = 799, + label = "CO + [O] <=> [OH] + [CH2]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.722797892138836,B_g=2.3535317422149546,E_g=-0.2725244643723809,L_g=-0.1979443772076123,A_g=-0.5271406180563866,K_g=2.352109633220462,S_h=0.9642925246880927,B_h=3.2378562925684236,E_h=0.10250913494320078,L_h=-0.1809743652372526,A_h=-1.6272298908010292,K_h=1.66712224723416,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.299, MAE_g(kcal/mol): 0.259, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.698, MAE_h(kcal/mol): 0.551)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.299, MAE_g(kcal/mol): 0.259, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.698, MAE_h(kcal/mol): 0.551)"""), +) + +entry( + index = 800, + label = "COC + COCO[O] <=> COCOO + [CH2]OC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.2532013751482478,B_g=0.3670214079187769,E_g=0.27060388418394277,L_g=0.0642441403491284,A_g=-0.8326814685689403,K_g=-0.004324970653353007,S_h=-0.19916123335753871,B_h=0.4430969086653828,E_h=0.5779920102975897,L_h=0.0843955714102596,A_h=-1.2511920186388215,K_h=-1.0372159281788649,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.433, MAE_g(kcal/mol): 0.297, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.457, MAE_h(kcal/mol): 0.316)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.433, MAE_g(kcal/mol): 0.297, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.457, MAE_h(kcal/mol): 0.316)"""), +) + +entry( + index = 801, + label = "COC + CO[O] <=> COO + [CH2]OC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.33090423773391203,B_g=-0.004127048267521598,E_g=0.09099298427130656,L_g=0.07113477155955522,A_g=-0.34637883612243436,K_g=-0.019865543170485844,S_h=-0.26263567553954503,B_h=0.08081097708909077,E_h=0.37335492426538197,L_h=0.0707829095402994,A_h=-0.6760295654127475,K_h=-1.049113262704953,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.18100000000000002, MAE_g(kcal/mol): 0.136, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.259, MAE_h(kcal/mol): 0.18100000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.18100000000000002, MAE_g(kcal/mol): 0.136, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.259, MAE_h(kcal/mol): 0.18100000000000002)"""), +) + +entry( + index = 802, + label = "COC + C[O] <=> CO + [CH2]OC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.42768095394673644,B_g=0.11533743772856986,E_g=-0.07033575155749508,L_g=0.17542520797523867,A_g=0.40154786855825597,K_g=0.10618169476918357,S_h=-0.6583998121562831,B_h=0.4920497120943512,E_h=0.32816264616721025,L_h=0.24503524411801855,A_h=0.6356753900793437,K_h=-1.023207421537242,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08800000000000001, MAE_g(kcal/mol): 0.069, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.371, MAE_h(kcal/mol): 0.252)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08800000000000001, MAE_g(kcal/mol): 0.069, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.371, MAE_h(kcal/mol): 0.252)"""), +) + +entry( + index = 803, + label = "COC + [CH3] <=> C + [CH2]OC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.17783692889888805,B_g=0.010431242779188695,E_g=-0.19779776803292237,L_g=0.14674112294715339,A_g=-0.21662238606310968,K_g=0.3355957313239899,S_h=-0.1966688773878099,B_h=0.2847076867891143,E_h=0.14643324368030453,L_h=0.16896707383014714,A_h=-0.6584437949086901,K_h=-0.7639144351806275,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.079, MAE_g(kcal/mol): 0.057999999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.33799999999999997, MAE_h(kcal/mol): 0.222)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.079, MAE_g(kcal/mol): 0.057999999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.33799999999999997, MAE_h(kcal/mol): 0.222)"""), +) + +entry( + index = 804, + label = "COC + [H] <=> [H][H] + [CH2]OC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.03662297183754513,B_g=0.3210374402772796,E_g=-0.12786519170582458,L_g=0.11639302378633737,A_g=-0.6406894238537393,K_g=1.2494033867076042,S_h=-0.084637476548498,B_h=0.886289113294314,E_h=0.4187158029144471,L_h=0.18582712891948938,A_h=-1.427071715055599,K_h=-0.011340219662266273,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.134, MAE_g(kcal/mol): 0.09, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.664, MAE_h(kcal/mol): 0.406)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.134, MAE_g(kcal/mol): 0.09, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.664, MAE_h(kcal/mol): 0.406)"""), +) + +entry( + index = 805, + label = "COC + [OH] <=> O + [CH2]OC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.17504402412104483,B_g=-1.6043955118430724,E_g=0.51653344426757,L_g=0.09229047546731248,A_g=1.5034037818579122,K_g=0.4918664506259888,S_h=0.22709761159470537,B_h=-2.4560482076168895,E_h=1.144006051023012,L_h=0.19546668215535243,A_h=1.8373354990491713,K_h=-0.8056320758386478,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.32, MAE_g(kcal/mol): 0.225, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.61, MAE_h(kcal/mol): 0.46399999999999997)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.32, MAE_g(kcal/mol): 0.225, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.61, MAE_h(kcal/mol): 0.46399999999999997)"""), +) + +entry( + index = 806, + label = "COC + [O]C=O <=> O=CO + [CH2]OC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.24993199055266233,B_g=-0.6438708429445108,E_g=-0.14218157761429648,L_g=0.1935680933431178,A_g=0.19518812472344158,K_g=-0.14262873559710076,S_h=0.007880243139583867,B_h=-1.1096995041455677,E_h=0.11736064433929091,L_h=0.2871780513826397,A_h=-0.29434724002497736,K_h=-1.35664799799329,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.131, MAE_g(kcal/mol): 0.105, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.392, MAE_h(kcal/mol): 0.295)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.131, MAE_g(kcal/mol): 0.105, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.392, MAE_h(kcal/mol): 0.295)"""), +) + +entry( + index = 807, + label = "COC + [O]OC=O <=> O=COO + [CH2]OC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.573952927534882,B_g=0.3200185065131846,E_g=0.42416233375417806,L_g=-0.2133163491738517,A_g=-0.9170257267680584,K_g=1.341400643825537,S_h=0.6817619841431238,B_h=0.36719733892840484,E_h=0.8457883287862202,L_h=-0.15030372589211874,A_h=-1.7691988851120255,K_h=0.398095222494308,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.396, MAE_g(kcal/mol): 0.289, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.55, MAE_h(kcal/mol): 0.4)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.396, MAE_g(kcal/mol): 0.289, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.55, MAE_h(kcal/mol): 0.4)"""), +) + +entry( + index = 808, + label = "COC + [O]O <=> OO + [CH2]OC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.06796801338625269,B_g=-1.889982853680326,E_g=0.17521262467193824,L_g=0.17498538045116885,A_g=0.14633061725802157,K_g=-0.1581986299491716,S_h=-0.07015982054786717,B_h=-2.117373683624411,E_h=0.5231748398810239,L_h=0.21363155889943508,A_h=-0.25876519332773074,K_h=-1.2884380794687988,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.385, MAE_g(kcal/mol): 0.311, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.574, MAE_h(kcal/mol): 0.441)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.385, MAE_g(kcal/mol): 0.311, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.574, MAE_h(kcal/mol): 0.441)"""), +) + +entry( + index = 809, + label = "COC + [O][O] <=> [O]O + [CH2]OC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.41035174949838643,B_g=0.5635803284255693,E_g=-0.1757770699944945,L_g=0.0232155628121508,A_g=-0.6279051038207772,K_g=0.9292236101022608,S_h=0.17720650944772134,B_h=1.379423733281371,E_h=0.45298569749821876,L_h=0.20893273485062272,A_h=-1.8236568630506005,K_h=-0.3765363433561535,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.113, MAE_g(kcal/mol): 0.081, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.956, MAE_h(kcal/mol): 0.583)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.113, MAE_g(kcal/mol): 0.081, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.956, MAE_h(kcal/mol): 0.583)"""), +) + +entry( + index = 810, + label = "COC + [O] <=> [OH] + [CH2]OC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.561065981079637,B_g=0.5115707237043158,E_g=0.03533281110027372,L_g=-0.06601811136287658,A_g=-0.08468878975963948,K_g=1.6570795187678995,S_h=0.5196122369360585,B_h=1.022276453277961,E_h=0.4918004764973784,L_h=0.03274515916699641,A_h=-0.8151909940284314,K_h=0.6993330937297123,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.105, MAE_g(kcal/mol): 0.084, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.54, MAE_h(kcal/mol): 0.33899999999999997)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.105, MAE_g(kcal/mol): 0.084, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.54, MAE_h(kcal/mol): 0.33899999999999997)"""), +) + +entry( + index = 811, + label = "COC=O + CO[O] <=> COO + CO[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6387321913716286,B_g=-0.17260298136245747,E_g=-0.35770439486723166,L_g=0.29271254772718464,A_g=-0.1566225813212548,K_g=-0.5908642958353657,S_h=-0.6956092206925879,B_h=0.01156746388303567,E_h=-0.13677169906823797,L_h=0.2749874985071718,A_h=0.2139394381662839,K_h=-1.6842535292966783,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.141, MAE_g(kcal/mol): 0.11599999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.249, MAE_h(kcal/mol): 0.207)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.141, MAE_g(kcal/mol): 0.11599999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.249, MAE_h(kcal/mol): 0.207)"""), +) + +entry( + index = 812, + label = "COC=O + C[O] <=> CO + CO[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6025637079756223,B_g=-0.11516883717767643,E_g=-0.2348019237246613,L_g=0.257218466534752,A_g=0.09492944061173125,K_g=-0.1894923582867377,S_h=-0.6804498320296489,B_h=0.020349353446962627,E_h=-0.09124221986827946,L_h=0.2602239546158956,A_h=0.8139668074197705,K_h=-1.3195485463380026,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.10300000000000001, MAE_g(kcal/mol): 0.085, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.17600000000000002, MAE_h(kcal/mol): 0.14400000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.10300000000000001, MAE_g(kcal/mol): 0.085, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.17600000000000002, MAE_h(kcal/mol): 0.14400000000000002)"""), +) + +entry( + index = 813, + label = "COC=O + C[O] <=> CO + [CH2]OC=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3544716625653187,B_g=-0.5582730763017938,E_g=-1.123121574088431,L_g=0.21407138642350487,A_g=-0.4190603344749684,K_g=0.7096030664167421,S_h=-0.3518473583383689,B_h=-0.3788381073987855,E_h=-0.9618514819295053,L_h=0.22033892864149948,A_h=0.08103822130986016,K_h=-0.32456339092857245,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.6509999999999999, MAE_g(kcal/mol): 0.483, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.63, MAE_h(kcal/mol): 0.486)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.6509999999999999, MAE_g(kcal/mol): 0.483, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.63, MAE_h(kcal/mol): 0.486)"""), +) + +entry( + index = 814, + label = "COC=O + [CH3] <=> C + CO[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.37517287803153715,B_g=-0.14007040549876146,E_g=-0.18724190745524724,L_g=0.17812281678953343,A_g=-0.07799608093504405,K_g=0.2206907906607553,S_h=-0.3122995334657596,B_h=-0.12093057774299078,E_h=0.006450803686357028,L_h=0.15366107599251816,A_h=0.15229028020916732,K_h=-0.8281512450710213,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.073, MAE_g(kcal/mol): 0.061, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.141, MAE_h(kcal/mol): 0.105)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.073, MAE_g(kcal/mol): 0.061, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.141, MAE_h(kcal/mol): 0.105)"""), +) + +entry( + index = 815, + label = "COC=O + [CH3] <=> C + [CH2]OC=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.23295464812356817,B_g=-0.0755257163415187,E_g=-0.20263587079769013,L_g=0.14350839064524037,A_g=0.14844178937355662,K_g=0.23557162189178343,S_h=-0.14247479596367632,B_h=-0.03030411640840903,E_h=-0.05703096895438371,L_h=0.1437063130310718,A_h=0.31751882008472115,K_h=-0.8003761369260137,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.051, MAE_g(kcal/mol): 0.039, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.10800000000000001, MAE_h(kcal/mol): 0.077)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.051, MAE_g(kcal/mol): 0.039, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.10800000000000001, MAE_h(kcal/mol): 0.077)"""), +) + +entry( + index = 816, + label = "COC=O + [CH]=O <=> C=O + CO[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.20578063759478915,B_g=-0.16898906520635062,E_g=-0.22670176682304252,L_g=0.17348263641059705,A_g=-0.01330478260311137,K_g=0.2840992587141511,S_h=-0.15267146406336113,B_h=-0.12463245940391157,E_h=0.04680497901976093,L_h=0.1647520600578116,A_h=0.11921525039911857,K_h=-0.6356900509968126,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.06, MAE_g(kcal/mol): 0.045, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.185, MAE_h(kcal/mol): 0.13)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.06, MAE_g(kcal/mol): 0.045, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.185, MAE_h(kcal/mol): 0.13)"""), +) + +entry( + index = 817, + label = "COC=O + [CH]=O <=> C=O + [CH2]OC=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.05227350123569541,B_g=-0.2649667614171149,E_g=-0.2726564126296019,L_g=0.15415221672772947,A_g=0.36501286222552476,K_g=0.32012846339420203,S_h=0.05694300344956976,B_h=-0.2565220729549748,E_h=-0.0944456303352545,L_h=0.18386256597864425,A_h=0.4170957715341233,K_h=-0.6191671970092572,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08800000000000001, MAE_g(kcal/mol): 0.061, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.14300000000000002, MAE_h(kcal/mol): 0.11199999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08800000000000001, MAE_g(kcal/mol): 0.061, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.14300000000000002, MAE_h(kcal/mol): 0.11199999999999999)"""), +) + +entry( + index = 818, + label = "COC=O + [H] <=> [H][H] + CO[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4072143131600219,B_g=0.1599432791279818,E_g=-0.1851234048809777,L_g=0.21216546715253576,A_g=-0.40238354085398853,K_g=0.8299032247085659,S_h=-0.4957222719203341,B_h=0.5085798965406412,E_h=0.1089672690882923,L_h=0.24775484430851683,A_h=-0.28616644807727915,K_h=-0.541581621763345,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.133, MAE_g(kcal/mol): 0.091, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.39399999999999996, MAE_h(kcal/mol): 0.242)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.133, MAE_g(kcal/mol): 0.091, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.39399999999999996, MAE_h(kcal/mol): 0.242)"""), +) + +entry( + index = 819, + label = "COC=O + [H] <=> [H][H] + [CH2]OC=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.09956229053193312,B_g=0.2464646835712454,E_g=-0.184463663594873,L_g=0.1260472379396694,A_g=-0.19304763077296852,K_g=1.0212795108900694,S_h=-0.11253720249199216,B_h=0.6313797412609286,E_h=0.09952563823826063,L_h=0.16173924151793348,A_h=-0.3042140374816098,K_h=-0.2131404181642238,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.069, MAE_g(kcal/mol): 0.046, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.35200000000000004, MAE_h(kcal/mol): 0.21)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.069, MAE_g(kcal/mol): 0.046, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.35200000000000004, MAE_h(kcal/mol): 0.21)"""), +) + +entry( + index = 820, + label = "COC=O + [OH] <=> O + CO[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4454133336254837,B_g=-1.1567757101385048,E_g=-0.06491854255270209,L_g=0.3061786004224549,A_g=0.7239121218664794,K_g=-0.22956064572949622,S_h=-0.5992210187926919,B_h=-1.3712722631686105,E_h=0.20111113538091482,L_h=0.3516714273287409,A_h=1.5742893178204946,K_h=-1.4666048790107393,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.196, MAE_g(kcal/mol): 0.15, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.348, MAE_h(kcal/mol): 0.262)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.196, MAE_g(kcal/mol): 0.15, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.348, MAE_h(kcal/mol): 0.262)"""), +) + +entry( + index = 821, + label = "COC=O + [OH] <=> O + [CH2]OC=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.05200960472125353,B_g=-2.5178659661248997,E_g=0.5320740167847028,L_g=0.2011257962983838,A_g=0.8791639074043834,K_g=0.0240805569428214,S_h=0.56633658090974,B_h=-4.99210837232081,E_h=0.6081861698249813,L_h=0.3914684877983231,A_h=2.0838954785839654,K_h=-1.668529695311183,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.491, MAE_g(kcal/mol): 0.373, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.853, MAE_h(kcal/mol): 0.648)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.491, MAE_g(kcal/mol): 0.373, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.853, MAE_h(kcal/mol): 0.648)"""), +) + +entry( + index = 822, + label = "COC=O + [O]O <=> OO + CO[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3261614309326927,B_g=-1.639508409181311,E_g=-0.11412791203737793,L_g=0.30393548004969895,A_g=0.14774539579377943,K_g=-0.7093684917372381,S_h=-0.3600794634972086,B_h=-1.7540321659903515,E_h=0.11603383130834705,L_h=0.29938326517557656,A_h=0.5275437932867839,K_h=-1.9232924581698787,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.264, MAE_g(kcal/mol): 0.214, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.41200000000000003, MAE_h(kcal/mol): 0.34)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.264, MAE_g(kcal/mol): 0.214, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.41200000000000003, MAE_h(kcal/mol): 0.34)"""), +) + +entry( + index = 823, + label = "COC=O + [O][O] <=> [O]O + CO[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.14839047616241513,B_g=0.5606921276841776,E_g=-0.16091823013966985,L_g=0.053101843072693534,A_g=-0.5273312099834835,K_g=0.7419377198946066,S_h=-0.01334876535551835,B_h=1.1839570511260185,E_h=0.23510247253277566,L_h=0.14504778697948467,A_h=-0.6889678250791341,K_h=-0.47479381223334627,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.107, MAE_g(kcal/mol): 0.075, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.597, MAE_h(kcal/mol): 0.35200000000000004)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.107, MAE_g(kcal/mol): 0.075, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.597, MAE_h(kcal/mol): 0.35200000000000004)"""), +) + +entry( + index = 824, + label = "COC=O + [O][O] <=> [O]O + [CH2]OC=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.3514221917317681,B_g=0.5124797005873933,E_g=-0.28968506826983753,L_g=0.03697483385680096,A_g=-0.17023524319121508,K_g=0.7425461479695699,S_h=0.2719087058386832,B_h=1.1709601477897558,E_h=0.08502599086142633,L_h=0.1332750702518831,A_h=-0.6002619439329904,K_h=-0.33075029810048756,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.075, MAE_g(kcal/mol): 0.057, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.532, MAE_h(kcal/mol): 0.313)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.075, MAE_g(kcal/mol): 0.057, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.532, MAE_h(kcal/mol): 0.313)"""), +) + +entry( + index = 825, + label = "COC=O + [O] <=> [OH] + CO[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.13400078566659823,B_g=0.43938769654572757,E_g=-0.0891896914226204,L_g=0.0425313215775494,A_g=-0.26795025812205503,K_g=1.328652976086247,S_h=0.08984210224999059,B_h=0.9112200034503372,E_h=0.23257346426937434,L_h=0.04654108250531905,A_h=-0.2789459462238,K_h=0.34166535115615304,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.055999999999999994, MAE_g(kcal/mol): 0.044000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.273, MAE_h(kcal/mol): 0.16899999999999998)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.055999999999999994, MAE_g(kcal/mol): 0.044000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.273, MAE_h(kcal/mol): 0.16899999999999998)"""), +) + +entry( + index = 826, + label = "COC=O + [O] <=> [OH] + [CH2]OC=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.5362670391808348,B_g=0.6394579067863438,E_g=-0.10095507769148748,L_g=-0.05286726839318964,A_g=0.04192289350258618,K_g=1.8724850486810827,S_h=0.5626053774138813,B_h=1.2653691258313378,E_h=0.24299737658982853,L_h=-0.05530831115177701,A_h=-0.337413685090145,K_h=1.0816531690273836,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.11900000000000001, MAE_g(kcal/mol): 0.1, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.287, MAE_h(kcal/mol): 0.18)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.11900000000000001, MAE_g(kcal/mol): 0.1, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.287, MAE_h(kcal/mol): 0.18)"""), +) + +entry( + index = 827, + label = "COCO[O] + C=O <=> COCOO + [CH]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3400673111520328,B_g=-0.12189086783720982,E_g=-0.4201525728264084,L_g=0.23530039491860708,A_g=0.36972634719180614,K_g=-0.35936840899996236,S_h=-0.31506311640866486,B_h=0.11209737496792234,E_h=-0.2675690742678612,L_h=0.22105731359748013,A_h=0.6330290944761903,K_h=-1.3210512903785743,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.122, MAE_g(kcal/mol): 0.095, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.162, MAE_h(kcal/mol): 0.135)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.122, MAE_g(kcal/mol): 0.095, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.162, MAE_h(kcal/mol): 0.135)"""), +) + +entry( + index = 828, + label = "COCO[O] + CC=O <=> COCOO + C[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.603106161921975,B_g=-0.2584646445196164,E_g=-0.610913100474214,L_g=0.3352951825158755,A_g=0.2200237189159161,K_g=-1.088155285924882,S_h=-0.6577327404114439,B_h=-0.031484320264662996,E_h=-0.3823420666738748,L_h=0.3422224660199748,A_h=0.35203795026546575,K_h=-2.2691728230983674,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.17, MAE_g(kcal/mol): 0.13, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.268, MAE_h(kcal/mol): 0.223)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.17, MAE_g(kcal/mol): 0.13, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.268, MAE_h(kcal/mol): 0.223)"""), +) + +entry( + index = 829, + label = "CO[O] + C=O <=> COO + [CH]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5354606887200403,B_g=-0.07808404643985802,E_g=-0.44823556023826494,L_g=0.2730156051075922,A_g=0.26710725536758795,K_g=-0.40271341149704093,S_h=-0.48219757555518783,B_h=0.11588722213365711,E_h=-0.3025720147250826,L_h=0.2282411631572868,A_h=0.5661459889826431,K_h=-1.3118295732905774,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.133, MAE_g(kcal/mol): 0.105, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.172, MAE_h(kcal/mol): 0.134)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.133, MAE_g(kcal/mol): 0.105, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.172, MAE_h(kcal/mol): 0.134)"""), +) + +entry( + index = 830, + label = "CO[O] + CC=O <=> COO + C[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5258724486953187,B_g=-0.14153649724566078,E_g=-0.4931272895283223,L_g=0.29716946663775856,A_g=0.03477569623645197,K_g=-0.5864513596771987,S_h=-0.5575107085934061,B_h=0.10479623806836372,E_h=-0.2448299912734527,L_h=0.2726344212533984,A_h=0.16741301657843388,K_h=-1.5713351429504925,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.139, MAE_g(kcal/mol): 0.11199999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.233, MAE_h(kcal/mol): 0.19399999999999998)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.139, MAE_g(kcal/mol): 0.11199999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.233, MAE_h(kcal/mol): 0.19399999999999998)"""), +) + +entry( + index = 831, + label = "CO[O] + CCCC <=> COO + [CH2]CCC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.18473489056804937,B_g=0.5974617086964127,E_g=1.8628821477388922,L_g=-0.583885699120125,A_g=-2.0796951257290983,K_g=1.6763146424872184,S_h=0.0768232075375246,B_h=0.310342300983649,E_h=1.9785787779454524,L_h=-0.5834971848071966,A_h=-2.0356463991935083,K_h=0.828913612779409,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 1.125, MAE_g(kcal/mol): 0.705, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.119, MAE_h(kcal/mol): 0.7)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 1.125, MAE_g(kcal/mol): 0.705, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.119, MAE_h(kcal/mol): 0.7)"""), +) + +entry( + index = 832, + label = "CO[O] + CCC <=> COO + C[CH]C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.05596805243788171,B_g=-0.31913885146504495,E_g=-0.010101372136136346,L_g=-0.004171031019928577,A_g=0.4914925972305295,K_g=0.3680623330590754,S_h=0.3826646068581926,B_h=-0.7254515182007237,E_h=0.05329976545852494,L_h=-0.01894190536993927,A_h=0.5650684115486722,K_h=-0.39573481478180017,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.18600000000000003, MAE_g(kcal/mol): 0.124, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.217, MAE_h(kcal/mol): 0.158)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.18600000000000003, MAE_g(kcal/mol): 0.124, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.217, MAE_h(kcal/mol): 0.158)"""), +) + +entry( + index = 833, + label = "CO[O] + CCC <=> COO + [CH2]CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.01760043142152639,B_g=-0.21380748990906295,E_g=0.013143512510952445,L_g=0.005094668820475152,A_g=0.31128059970166455,K_g=0.3619633913919742,S_h=0.2949703290174096,B_h=-0.5131027895798256,E_h=0.11117373716737576,L_h=-0.009207056170527757,A_h=0.3559157629360145,K_h=-0.4355025534164443,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.17800000000000002, MAE_g(kcal/mol): 0.12, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.185, MAE_h(kcal/mol): 0.135)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.17800000000000002, MAE_g(kcal/mol): 0.12, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.185, MAE_h(kcal/mol): 0.135)"""), +) + +entry( + index = 834, + label = "CO[O] + [O]O <=> COO + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-1.1222639104164949,B_g=-5.088188694953858,E_g=0.0026243042269497906,L_g=0.7444593976992735,A_g=0.755997539747371,K_g=-2.4125419350276522,S_h=-0.6285795060243509,B_h=-8.300439695162684,E_h=-0.0031887495495060304,L_h=0.8513008337545618,A_h=2.2003544764989127,K_h=-4.543293705842521,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.6, MAE_g(kcal/mol): 0.479, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.2329999999999999, MAE_h(kcal/mol): 1.0070000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.6, MAE_g(kcal/mol): 0.479, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.2329999999999999, MAE_h(kcal/mol): 1.0070000000000001)"""), +) + +entry( + index = 835, + label = "C[CH2] + CCC <=> CC + C[CH]C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.0006230889924322128,B_g=-0.13048949593277437,E_g=-0.23606276262699474,L_g=0.0918139956495702,A_g=0.3719474761883586,K_g=0.17409106448556028,S_h=0.09036256482013987,B_h=-0.05219286618961595,E_h=-0.032671854579651445,L_h=0.11799106379045762,A_h=0.4011666847040622,K_h=-0.8756379567530905,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.077, MAE_g(kcal/mol): 0.055, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.146, MAE_h(kcal/mol): 0.092)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.077, MAE_g(kcal/mol): 0.055, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.146, MAE_h(kcal/mol): 0.092)"""), +) + +entry( + index = 836, + label = "C[CH2] + CCC <=> CC + [CH2]CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.012410466637502782,B_g=-0.12400203995274485,E_g=-0.23178910518478318,L_g=0.09191662207185315,A_g=0.38332434814429733,K_g=0.2486271688979219,S_h=0.08763563417090713,B_h=-0.0306046652165234,E_h=-0.01052653874273715,L_h=0.12650905683994268,A_h=0.39633591239802884,K_h=-0.7794916599914329,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.081, MAE_g(kcal/mol): 0.057, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.153, MAE_h(kcal/mol): 0.098)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.081, MAE_g(kcal/mol): 0.057, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.153, MAE_h(kcal/mol): 0.098)"""), +) + +entry( + index = 837, + label = "C[CH]C + CCC <=> CCC + [CH2]CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.047266797920034215,B_g=-0.11184080891221497,E_g=-0.24331991677414638,L_g=0.08099423855745318,A_g=0.40570423866071553,K_g=0.03978239955211317,S_h=0.09102963656497905,B_h=0.02373602538230006,E_h=0.001568718169182277,L_h=0.13473383154004792,A_h=0.3398473973899979,K_h=-1.0556227100611861,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.085, MAE_g(kcal/mol): 0.06, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.21600000000000003, MAE_h(kcal/mol): 0.13)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.085, MAE_g(kcal/mol): 0.06, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.21600000000000003, MAE_h(kcal/mol): 0.13)"""), +) + +entry( + index = 838, + label = "C[C](C)C=O + C=C(C)C <=> CC(C)C=O + [CH2]C(=C)C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.05749278785465701,B_g=-0.14209361210948254,E_g=-0.1617978851878094,L_g=0.036945512021862977,A_g=0.3848930663134797,K_g=-0.47456656801257674,S_h=0.009382987180155677,B_h=-0.03731936541732231,E_h=0.009229047546731248,L_h=0.08721046756430632,A_h=0.4520693901564067,K_h=-1.7276425145461638,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.156, MAE_g(kcal/mol): 0.115, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.209, MAE_h(kcal/mol): 0.145)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.156, MAE_g(kcal/mol): 0.115, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.209, MAE_h(kcal/mol): 0.145)"""), +) + +entry( + index = 839, + label = "C[C](C)C=O + C=O <=> CC(C)C=O + [CH]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6102240373531713,B_g=0.21308177449434781,E_g=-0.5680519082536122,L_g=0.2911218381817988,A_g=0.12925797886537893,K_g=-0.7860744119350108,S_h=-0.676894559543418,B_h=0.6633552022608028,E_h=-0.3463641752049654,L_h=0.27615304144595676,A_h=0.3315786399374857,K_h=-1.9625837169867806,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.16899999999999998, MAE_g(kcal/mol): 0.133, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.301, MAE_h(kcal/mol): 0.22899999999999998)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.16899999999999998, MAE_g(kcal/mol): 0.133, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.301, MAE_h(kcal/mol): 0.22899999999999998)"""), +) + +entry( + index = 840, + label = "C[C](C)C=O + [H][H] <=> CC(C)C=O + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4174256421771756,B_g=-0.09108094977612052,E_g=-0.41578361942064845,L_g=0.24744696504166797,A_g=-0.4378996134226247,K_g=0.1280264617979835,S_h=-0.3644264255267651,B_h=0.13028424308820846,E_h=-0.13487311025600335,L_h=0.224597925166242,A_h=-0.8108660233750784,K_h=-1.1417262783565834,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.12300000000000001, MAE_g(kcal/mol): 0.1, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.292, MAE_h(kcal/mol): 0.209)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.12300000000000001, MAE_g(kcal/mol): 0.1, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.292, MAE_h(kcal/mol): 0.209)"""), +) + +entry( + index = 841, + label = "C[C](C)C=O + [O]O <=> CC(C)C=O + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-1.0763679082798114,B_g=-5.034419780136325,E_g=-0.0841903185656937,L_g=0.740882133836839,A_g=0.39080141605348384,K_g=-2.770041077050318,S_h=-0.6505488908516373,B_h=-8.1518219747795,E_h=0.0004618189002732872,L_h=0.8865896621024284,A_h=1.3576302794637125,K_h=-5.191570154486463,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.59, MAE_g(kcal/mol): 0.47, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.196, MAE_h(kcal/mol): 0.9590000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.59, MAE_g(kcal/mol): 0.47, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.196, MAE_h(kcal/mol): 0.9590000000000001)"""), +) + +entry( + index = 842, + label = "C[O] + CO <=> CO + [CH2]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.30772532721543366,B_g=1.3946490960729205,E_g=-0.25206515404440083,L_g=0.05898820143649432,A_g=-0.19429380875783298,K_g=0.5939650798800578,S_h=-0.15185045268509753,B_h=1.8907012386363067,E_h=0.04679764856102643,L_h=0.02165417510170302,A_h=-0.319021564125293,K_h=-0.2564341074501608,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.235, MAE_g(kcal/mol): 0.185, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.441, MAE_h(kcal/mol): 0.354)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.235, MAE_g(kcal/mol): 0.185, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.441, MAE_h(kcal/mol): 0.354)"""), +) + +entry( + index = 843, + label = "O=CCCO + CO[O] <=> COO + O=[C]CCO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.8442855847456485,B_g=-0.3214186241314734,E_g=-0.6647479894203571,L_g=0.3988575902026957,A_g=-0.023061623178726374,K_g=-1.1036665366070768,S_h=-0.8339423074712737,B_h=-0.2674371260106403,E_h=-0.46170161293353523,L_h=0.36517413231768375,A_h=0.15695245196430718,K_h=-2.0907714488769233,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.183, MAE_g(kcal/mol): 0.14300000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.263, MAE_h(kcal/mol): 0.212)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.183, MAE_g(kcal/mol): 0.14300000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.263, MAE_h(kcal/mol): 0.212)"""), +) + +entry( + index = 844, + label = "O=CCCO + C[O] <=> CO + O=[C]CCO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.8548561062407927,B_g=-0.2369644090513378,E_g=-0.5636682939303832,L_g=0.3974134898319998,A_g=-0.3090961229987846,K_g=-0.7996430910525641,S_h=-0.9521166327300938,B_h=-0.08292947966336028,E_h=-0.2598354403029673,L_h=0.35420043559214226,A_h=0.15818396903170262,K_h=-1.787143848094073,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.19699999999999998, MAE_g(kcal/mol): 0.161, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.3, MAE_h(kcal/mol): 0.244)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.19699999999999998, MAE_g(kcal/mol): 0.161, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.3, MAE_h(kcal/mol): 0.244)"""), +) + +entry( + index = 845, + label = "O=CCCO + [CH3] <=> C + O=[C]CCO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.28442179889846897,B_g=-0.0581598595994962,E_g=-0.43542924882909934,L_g=0.21297181761333037,A_g=-0.016134339674627064,K_g=0.024645002265377643,S_h=-0.18368663496901638,B_h=0.17571109586588404,E_h=-0.21967185689666027,L_h=0.16634276960319733,A_h=-0.0854951402204341,K_h=-0.9030318810439043,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.095, MAE_g(kcal/mol): 0.076, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.193, MAE_h(kcal/mol): 0.154)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.095, MAE_g(kcal/mol): 0.076, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.193, MAE_h(kcal/mol): 0.154)"""), +) + +entry( + index = 846, + label = "O=CCCO + [H] <=> [H][H] + O=[C]CCO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.05770537115795741,B_g=0.336380090408581,E_g=-0.4575525732898102,L_g=0.18062983367673127,A_g=-0.552254769680772,K_g=0.841104165654877,S_h=-0.006736691577002396,B_h=1.0131427016947783,E_h=-0.061465896488754175,L_h=0.1480019618494868,A_h=-1.1971078940957054,K_h=-0.22434135911053465,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.129, MAE_g(kcal/mol): 0.1, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.455, MAE_h(kcal/mol): 0.29600000000000004)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.129, MAE_g(kcal/mol): 0.1, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.455, MAE_h(kcal/mol): 0.29600000000000004)"""), +) + +entry( + index = 847, + label = "O=CCCO + [OH] <=> O + O=[C]CCO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.25924167314547303,B_g=-1.4625951180829695,E_g=-0.06722763705406852,L_g=0.30061478224297195,A_g=0.25362654175484867,K_g=-0.36067323065470275,S_h=-0.25447687496805027,B_h=-1.9622758377199319,E_h=0.403541753334039,L_h=0.270193378494811,A_h=0.5410684896519302,K_h=-1.3871500367875302,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.221, MAE_g(kcal/mol): 0.158, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.428, MAE_h(kcal/mol): 0.337)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.221, MAE_g(kcal/mol): 0.158, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.428, MAE_h(kcal/mol): 0.337)"""), +) + +entry( + index = 848, + label = "O=CCCO + [O]O <=> OO + O=[C]CCO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.2676717006901441,B_g=-4.577556269967557,E_g=-0.07847256075278634,L_g=0.6034287021062928,A_g=-0.07765154937452272,K_g=-1.9490956729153068,S_h=0.0009456291767500644,B_h=-6.9538710779293265,E_h=0.40454602618066504,L_h=0.6866440696602986,A_h=-0.19022540416018735,K_h=-3.726856533829224,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.599, MAE_g(kcal/mol): 0.444, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.156, MAE_h(kcal/mol): 0.858)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.599, MAE_g(kcal/mol): 0.444, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.156, MAE_h(kcal/mol): 0.858)"""), +) + +entry( + index = 849, + label = "O=CCCO + [O][O] <=> [O]O + O=[C]CCO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.05901019281269781,B_g=0.3736701339909653,E_g=-0.4779092571955073,L_g=0.17246370264650202,A_g=-0.5082793477325268,K_g=0.30806985877595505,S_h=-0.1619151725275614,B_h=0.9045786078368832,E_h=-0.12103320416527372,L_h=0.27050125776165984,A_h=-1.0454773551726426,K_h=-0.8119949140201908,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.107, MAE_g(kcal/mol): 0.085, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.54, MAE_h(kcal/mol): 0.33)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.107, MAE_g(kcal/mol): 0.085, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.54, MAE_h(kcal/mol): 0.33)"""), +) + +entry( + index = 850, + label = "O=CCCO + [O] <=> [OH] + O=[C]CCO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.5661826412763156,B_g=0.8384065568405821,E_g=-0.3987403028629438,L_g=-0.00392912588169019,A_g=-0.0657468843897002,K_g=1.1485289440621962,S_h=0.8095538712616035,B_h=1.8982369502153695,E_h=-0.0019499020233761015,L_h=-0.11752191443144985,A_h=-1.0326783742222116,K_h=0.7279951873815941,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.163, MAE_g(kcal/mol): 0.134, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.34299999999999997, MAE_h(kcal/mol): 0.244)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.163, MAE_g(kcal/mol): 0.134, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.34299999999999997, MAE_h(kcal/mol): 0.244)"""), +) + +entry( + index = 851, + label = "O=CCO + CO[O] <=> COO + O=[C]CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6416350530304893,B_g=-0.24556303714690236,E_g=-0.48411082528489147,L_g=0.32460004322224495,A_g=-0.010973696725541443,K_g=-0.9315693568972998,S_h=-0.6967894245488419,B_h=-0.02578122336922462,E_h=-0.21710619633958644,L_h=0.26554586765714017,A_h=0.1885393986512531,K_h=-1.9326827758087688,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.161, MAE_g(kcal/mol): 0.132, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.258, MAE_h(kcal/mol): 0.221)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.161, MAE_g(kcal/mol): 0.132, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.258, MAE_h(kcal/mol): 0.221)"""), +) + +entry( + index = 852, + label = "O=CCO + C[O] <=> CO + O=[C]CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.48743152309161836,B_g=0.4713045138757258,E_g=-0.6384609643984523,L_g=0.27986958402434653,A_g=0.3716909101326512,K_g=-0.4719495942443615,S_h=-0.39168107110162353,B_h=1.7002192684204123,E_h=-0.28170952916670516,L_h=0.07771752350313318,A_h=0.5391405790047575,K_h=-0.957211301550569,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.258, MAE_g(kcal/mol): 0.214, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.483, MAE_h(kcal/mol): 0.408)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.258, MAE_g(kcal/mol): 0.214, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.483, MAE_h(kcal/mol): 0.408)"""), +) + +entry( + index = 853, + label = "O=CCO + [CH3] <=> C + O=[C]CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.34064641739205803,B_g=0.09932771585242924,E_g=-0.2898316774445274,L_g=0.1726176422799265,A_g=-0.21196021430796985,K_g=0.0839704048036588,S_h=-0.22514037911259477,B_h=0.6116388158889291,E_h=-0.024982203367164488,L_h=0.07907365836901507,A_h=-0.31449867108610857,K_h=-0.8206741771618348,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.115, MAE_g(kcal/mol): 0.09300000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.27, MAE_h(kcal/mol): 0.22)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.115, MAE_g(kcal/mol): 0.09300000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.27, MAE_h(kcal/mol): 0.22)"""), +) + +entry( + index = 854, + label = "O=CCO + [H] <=> [H][H] + O=[C]CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.1391321067807459,B_g=0.571973703676568,E_g=-0.5025542594608849,L_g=0.18932375773584426,A_g=-0.5025029462497435,K_g=0.6715506551259701,S_h=-0.09712857823208025,B_h=1.8320722296778027,E_h=-0.02931450447925199,L_h=0.08088428167643573,A_h=-1.055725336483469,K_h=-0.321264684498049,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.192, MAE_g(kcal/mol): 0.156, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.594, MAE_h(kcal/mol): 0.426)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.192, MAE_g(kcal/mol): 0.156, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.594, MAE_h(kcal/mol): 0.426)"""), +) + +entry( + index = 855, + label = "O=CCO + [OH] <=> O + O=[C]CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4484041607891584,B_g=-1.9622025331325867,E_g=-0.06618671191377,L_g=0.4118398326214892,A_g=0.22213489103145115,K_g=-0.7995404646302812,S_h=-0.6216668834377206,B_h=-2.506239858571988,E_h=0.5532663729861326,L_h=0.3770348145500992,A_h=0.33173257957091007,K_h=-1.9268990438672513,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.301, MAE_g(kcal/mol): 0.22399999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.53, MAE_h(kcal/mol): 0.426)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.301, MAE_g(kcal/mol): 0.22399999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.53, MAE_h(kcal/mol): 0.426)"""), +) + +entry( + index = 856, + label = "O=CCO + [O]O <=> OO + O=[C]CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5419188228651318,B_g=-1.0990116953106714,E_g=-0.21512697248127238,L_g=0.33806609591751524,A_g=0.27113167721282655,K_g=-0.7618765676524373,S_h=-0.5780726453436691,B_h=-1.1204166348154017,E_h=0.0872691112341823,L_h=0.28702411174921527,A_h=0.4337139214852272,K_h=-1.7995982974839826,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.207, MAE_g(kcal/mol): 0.165, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.332, MAE_h(kcal/mol): 0.272)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.207, MAE_g(kcal/mol): 0.165, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.332, MAE_h(kcal/mol): 0.272)"""), +) + +entry( + index = 857, + label = "O=CCO + [O][O] <=> [O]O + O=[C]CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.2219956123154957,B_g=0.3391583342689552,E_g=-0.5164674701389596,L_g=0.22843908554311826,A_g=-0.3495895770481439,K_g=0.00018326146836241555,S_h=-0.40066088305138187,B_h=1.0289764925612908,E_h=-0.0936905930856013,L_h=0.2992366560008866,A_h=-0.756144148922061,K_h=-1.1902319238027474,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.127, MAE_g(kcal/mol): 0.102, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.573, MAE_h(kcal/mol): 0.35)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.127, MAE_g(kcal/mol): 0.102, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.573, MAE_h(kcal/mol): 0.35)"""), +) + +entry( + index = 858, + label = "O=CCO + [O] <=> [OH] + O=[C]CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.0358166213767505,B_g=0.3322090593886524,E_g=-0.3341736223294975,L_g=0.17057977475173638,A_g=-0.21349961064221412,K_g=0.6266735867533817,S_h=-0.1371895352161043,B_h=1.0533795896884302,E_h=0.12612054252701438,L_h=0.1332164265820071,A_h=-0.5104564939766723,K_h=-0.17345331457565905,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.121, MAE_g(kcal/mol): 0.102, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.34, MAE_h(kcal/mol): 0.22699999999999998)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.121, MAE_g(kcal/mol): 0.102, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.34, MAE_h(kcal/mol): 0.22699999999999998)"""), +) + +entry( + index = 859, + label = "OO + CC(=O)O[O] <=> CC(=O)OO + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6426906390882569,B_g=-0.7319389741807533,E_g=-0.5175523780316651,L_g=0.34396711519878503,A_g=0.16587362024418958,K_g=-0.6698866409932394,S_h=0.06057891098188008,B_h=-3.2682190526467085,E_h=-0.6050414030278821,L_h=0.47971988050292796,A_h=1.1753730839479228,K_h=-2.6150458575681212,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.13, MAE_g(kcal/mol): 0.109, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.42200000000000004, MAE_h(kcal/mol): 0.34299999999999997)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.13, MAE_g(kcal/mol): 0.109, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.42200000000000004, MAE_h(kcal/mol): 0.34299999999999997)"""), +) + +entry( + index = 860, + label = "OO + CCCCO[O] <=> CCCCOO + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.8895145151374926,B_g=-1.155360931602747,E_g=-0.42880251413311443,L_g=0.4227109029247477,A_g=0.0310298318231242,K_g=-0.9577904077905941,S_h=-0.2465379881585904,B_h=-3.6394188220441483,E_h=-0.46303575642321365,L_h=0.5398516335020038,A_h=1.0850325105039864,K_h=-2.7889976433377264,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.135, MAE_g(kcal/mol): 0.111, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.473, MAE_h(kcal/mol): 0.371)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.135, MAE_g(kcal/mol): 0.111, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.473, MAE_h(kcal/mol): 0.371)"""), +) + +entry( + index = 861, + label = "OO + [H] <=> [H][H] + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.7460574377033936,B_g=-1.2286655189477131,E_g=-0.1990805983114593,L_g=0.36738060039676723,A_g=-0.35404649595871784,K_g=0.3919816199097379,S_h=-0.2066236403492563,B_h=-3.6079345017794857,E_h=-0.17959623899516725,L_h=0.5358052202805615,A_h=0.5898160402363327,K_h=-1.7371427890660713,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.193, MAE_g(kcal/mol): 0.136, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.45399999999999996, MAE_h(kcal/mol): 0.34600000000000003)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.193, MAE_g(kcal/mol): 0.136, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.45399999999999996, MAE_h(kcal/mol): 0.34600000000000003)"""), +) + +entry( + index = 862, + label = "OO + [OH] <=> O + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5862607677501018,B_g=-1.5953277343884997,E_g=-0.10671681825680182,L_g=0.3648735835095694,A_g=0.7040245873197901,K_g=-0.2871780513826397,S_h=0.05112994967311394,B_h=-4.419042430292802,E_h=-0.15981133087076085,L_h=0.523072213458741,A_h=2.3176491467095937,K_h=-2.2994256262956347,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.174, MAE_g(kcal/mol): 0.133, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.606, MAE_h(kcal/mol): 0.442)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.174, MAE_g(kcal/mol): 0.133, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.606, MAE_h(kcal/mol): 0.442)"""), +) + +entry( + index = 863, + label = "[CH2] + CC <=> [CH3] + C[CH2]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.06180309759054102,B_g=-0.1851600571746502,E_g=-0.15657859856884784,L_g=0.1126324984555406,A_g=0.27130027776371995,K_g=0.684892090022754,S_h=0.05789596308505432,B_h=-0.25461615368400564,E_h=0.021294982623712686,L_h=0.16871050777443974,A_h=0.33296409663830556,K_h=-0.3569933403699855,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.045, MAE_g(kcal/mol): 0.033, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.20800000000000002, MAE_h(kcal/mol): 0.134)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.045, MAE_g(kcal/mol): 0.033, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.20800000000000002, MAE_h(kcal/mol): 0.134)"""), +) + +entry( + index = 864, + label = "[CH2] + [H][H] <=> [CH3] + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.23700106134501028,B_g=-0.09796425052781287,E_g=-0.08129478736556754,L_g=0.14817789285911473,A_g=0.15761952370914636,K_g=1.28623894184845,S_h=-0.10931913110754811,B_h=-0.12425127554971775,E_h=0.06694174916342316,L_h=0.17434030008253318,A_h=0.30366425307652256,K_h=0.24147997163178772,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.042, MAE_g(kcal/mol): 0.034, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.13699999999999998, MAE_h(kcal/mol): 0.091)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.042, MAE_g(kcal/mol): 0.034, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.13699999999999998, MAE_h(kcal/mol): 0.091)"""), +) + +entry( + index = 865, + label = "[CH2]C(=C)CO + C=C(C)C <=> C=C(C)CO + [CH2]C(=C)C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.33190851058053805,B_g=-1.896404335531745,E_g=0.7736566148387735,L_g=0.04310309735884014,A_g=0.2491256400918677,K_g=-0.257086518277531,S_h=0.04096993386710162,B_h=-4.266400288064379,E_h=0.7602492058133792,L_h=0.29900208132138273,A_h=1.4540331422810775,K_h=-2.2668857199732044,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.522, MAE_g(kcal/mol): 0.387, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.807, MAE_h(kcal/mol): 0.621)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.522, MAE_g(kcal/mol): 0.387, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.807, MAE_h(kcal/mol): 0.621)"""), +) + +entry( + index = 866, + label = "[CH2]C(=C)CO + C=O <=> C=C(C)CO + [CH]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.7156067121202948,B_g=-1.957599005047323,E_g=-0.22982454224393808,L_g=0.43288557964822905,A_g=0.6225172166509222,K_g=-0.976402442517481,S_h=-0.39032493623574166,B_h=-4.105753284897886,E_h=-0.26350800012895004,L_h=0.6152893843387085,A_h=1.8945204076369795,K_h=-2.894101760672939,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.204, MAE_g(kcal/mol): 0.141, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.552, MAE_h(kcal/mol): 0.40399999999999997)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.204, MAE_g(kcal/mol): 0.141, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.552, MAE_h(kcal/mol): 0.40399999999999997)"""), +) + +entry( + index = 867, + label = "[CH2]C(=C)CO + [H][H] <=> C=C(C)CO + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.05241277995165084,B_g=0.14206429027454454,E_g=-0.060864798872525445,L_g=0.05345370509194937,A_g=0.09153543821765933,K_g=1.3391795148289845,S_h=0.2132577055039757,B_h=0.22472987342346296,E_h=0.15156456479445216,L_h=0.06941211375694852,A_h=-0.024124539695228386,K_h=0.35359200751717906,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.035, MAE_g(kcal/mol): 0.026000000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.17300000000000001, MAE_h(kcal/mol): 0.11)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.035, MAE_g(kcal/mol): 0.026000000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.17300000000000001, MAE_h(kcal/mol): 0.11)"""), +) + +entry( + index = 868, + label = "[CH2]C=C + [CH]=O <=> C=CC + [C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.34055845188724404,B_g=-0.3922821687178522,E_g=-0.1571503743501386,L_g=0.17505135457977936,A_g=0.37222603362026946,K_g=0.0709661710086618,S_h=-0.23409086922741515,B_h=-0.5430330525927752,E_h=-0.04349161167176845,L_h=0.20120643134446328,A_h=0.5749205480878355,K_h=-1.0652695937557837,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.07200000000000001, MAE_g(kcal/mol): 0.055, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.10800000000000001, MAE_h(kcal/mol): 0.085)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.07200000000000001, MAE_g(kcal/mol): 0.055, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.10800000000000001, MAE_h(kcal/mol): 0.085)"""), +) + +entry( + index = 869, + label = "[CH2]OC + C=O <=> COC + [CH]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6586490477532561,B_g=-0.24390635347290612,E_g=-0.3514075308142991,L_g=0.29218475469830085,A_g=0.18911850489127835,K_g=-0.34280890271873454,S_h=-0.6339527322767369,B_h=-0.18155347147727782,E_h=-0.20298773281694596,L_h=0.25917569901686255,A_h=0.6615079266597097,K_h=-1.383484807420282,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.113, MAE_g(kcal/mol): 0.092, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.17, MAE_h(kcal/mol): 0.135)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.113, MAE_g(kcal/mol): 0.092, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.17, MAE_h(kcal/mol): 0.135)"""), +) + +entry( + index = 870, + label = "[CH2]OC + CC=O <=> COC + C[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5426665296560504,B_g=-0.20438051997650034,E_g=-0.440560569943247,L_g=0.27325751024583056,A_g=0.02975433200332179,K_g=-0.5727214104674866,S_h=-0.5293177643005321,B_h=-0.05688435977969379,E_h=-0.2107213667818399,L_h=0.2360920844619327,A_h=0.13958659522228467,K_h=-1.6408132308360515,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.129, MAE_g(kcal/mol): 0.1, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.20600000000000002, MAE_h(kcal/mol): 0.16399999999999998)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.129, MAE_g(kcal/mol): 0.1, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.20600000000000002, MAE_h(kcal/mol): 0.16399999999999998)"""), +) + +entry( + index = 871, + label = "[CH3] + CCC <=> C + C[CH]C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.018905253076266785,B_g=-0.11986033076775426,E_g=-0.17480944944154095,L_g=0.08479874664065692,A_g=0.27915852952710035,K_g=0.45158557987992987,S_h=0.10736922908417204,B_h=-0.12817307097267344,E_h=0.00024923559697288513,L_h=0.10432708870935593,A_h=0.3150704468673993,K_h=-0.5742388154255275,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.057, MAE_g(kcal/mol): 0.04, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.131, MAE_h(kcal/mol): 0.084)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.057, MAE_g(kcal/mol): 0.04, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.131, MAE_h(kcal/mol): 0.084)"""), +) + +entry( + index = 872, + label = "[CH3] + CCC <=> C + [CH2]CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.030626656592726887,B_g=-0.1178517850745022,E_g=-0.17063841842161237,L_g=0.092239162256171,A_g=0.2934162717656963,K_g=0.529361747052939,S_h=0.08444688462140108,B_h=-0.11578459571137416,E_h=0.0016493532152617397,L_h=0.12650905683994268,A_h=0.32958475516170266,K_h=-0.48774673281720177,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.06, MAE_g(kcal/mol): 0.043, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.14400000000000002, MAE_h(kcal/mol): 0.09300000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.06, MAE_g(kcal/mol): 0.043, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.14400000000000002, MAE_h(kcal/mol): 0.09300000000000001)"""), +) + +entry( + index = 873, + label = "[CH3] + CO <=> C + C[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.07268149835253401,B_g=-2.2979595345487356,E_g=-0.04377749956241383,L_g=0.26867597353677014,A_g=0.015679851233088272,K_g=-0.08251164351549398,S_h=0.6951767236272526,B_h=-4.968174424552679,E_h=-0.02046664078671457,L_h=0.3990188602948546,A_h=0.44335347472109027,K_h=-1.883678659168659,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.251, MAE_g(kcal/mol): 0.201, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.626, MAE_h(kcal/mol): 0.501)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.251, MAE_g(kcal/mol): 0.201, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.626, MAE_h(kcal/mol): 0.501)"""), +) + +entry( + index = 874, + label = "[CH3] + [OH] <=> O + [CH2]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.04987644122951502,B_g=-0.9448521481242076,E_g=0.11377605001812206,L_g=0.09136683766676591,A_g=0.7485644545905916,K_g=0.835511025640456,S_h=0.2489130567885673,B_h=-1.4426416094076695,E_h=0.22558020663666456,L_h=0.09972356062409206,A_h=1.107888880838147,K_h=-0.10184206319836157,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.18600000000000003, MAE_g(kcal/mol): 0.138, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.28800000000000003, MAE_h(kcal/mol): 0.23199999999999998)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.18600000000000003, MAE_g(kcal/mol): 0.138, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.28800000000000003, MAE_h(kcal/mol): 0.23199999999999998)"""), +) + +entry( + index = 875, + label = "[CH3] + [O]O <=> C + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6877436384704732,B_g=-4.960030284898653,E_g=0.3318791887456001,L_g=0.5628692739283232,A_g=0.7277092994909488,K_g=-1.4993133858840633,S_h=-0.17440627421114363,B_h=-8.274768428674477,E_h=0.3570959667922684,L_h=0.7184802519442174,A_h=2.0372810914913013,K_h=-3.684596439224851,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.585, MAE_g(kcal/mol): 0.466, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.188, MAE_h(kcal/mol): 0.9590000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.585, MAE_g(kcal/mol): 0.466, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.188, MAE_h(kcal/mol): 0.9590000000000001)"""), +) + +entry( + index = 876, + label = "[CH]=C + CCC <=> C=C + C[CH]C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.07109078880714824,B_g=-0.22954598481202726,E_g=-0.188773973330757,L_g=0.10292697109106706,A_g=0.39260470890217014,K_g=0.33119012562455735,S_h=0.09432834299550252,B_h=-0.3724899301347113,E_h=-0.0242931402461218,L_h=0.11049200450506759,A_h=0.5043648827683056,K_h=-0.5961275652067343,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.081, MAE_g(kcal/mol): 0.054000000000000006, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.085, MAE_h(kcal/mol): 0.066)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.081, MAE_g(kcal/mol): 0.054000000000000006, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.085, MAE_h(kcal/mol): 0.066)"""), +) + +entry( + index = 877, + label = "[CH]=C + CCC <=> C=C + [CH2]CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.11433316488194381,B_g=-0.21217279761127025,E_g=-0.1922999239820499,L_g=0.11668624213571722,A_g=0.376572995649826,K_g=0.29623116791974297,S_h=0.015291336920159954,B_h=-0.3127906742009709,E_h=-0.031308389255035075,L_h=0.14521638753037808,A_h=0.4862659801528334,K_h=-0.6911449713232796,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.07200000000000001, MAE_g(kcal/mol): 0.049, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.113, MAE_h(kcal/mol): 0.081)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.07200000000000001, MAE_g(kcal/mol): 0.049, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.113, MAE_h(kcal/mol): 0.081)"""), +) + +entry( + index = 878, + label = "[CH]=C + [H] <=> [H][H] + [C]=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.194205843253019,B_g=-0.09328008739646952,E_g=-0.09954762961446413,L_g=0.13230744969892955,A_g=0.07435284294399923,K_g=1.1238692808793496,S_h=-0.061817758508010016,B_h=-0.13240274566247798,E_h=0.05886358363800787,L_h=0.16434888482741428,A_h=0.1657929851981101,K_h=-0.07341454422598367,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.037000000000000005, MAE_g(kcal/mol): 0.027000000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.20600000000000002, MAE_h(kcal/mol): 0.133)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.037000000000000005, MAE_g(kcal/mol): 0.027000000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.20600000000000002, MAE_h(kcal/mol): 0.133)"""), +) + +entry( + index = 879, + label = "[CH]=C=C + [CH]=O <=> C=C=C + [C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5359811512901895,B_g=-0.33864520215754046,E_g=-0.1616952587655265,L_g=0.21271525155762297,A_g=0.3556738577977761,K_g=0.0785458653401313,S_h=-0.38632250576670657,B_h=-0.595812355481151,E_h=-0.0902745993153259,L_h=0.19607511023031565,A_h=0.732540071796982,K_h=-0.9590145943992551,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.086, MAE_g(kcal/mol): 0.067, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.156, MAE_h(kcal/mol): 0.121)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.086, MAE_g(kcal/mol): 0.067, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.156, MAE_h(kcal/mol): 0.121)"""), +) + +entry( + index = 880, + label = "[CH]=C=C + [O]O <=> C=C=C + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.9684635557080212,B_g=-5.012201159712066,E_g=0.20860286420757038,L_g=0.6535470484740463,A_g=0.8401878583130649,K_g=-1.9418971624380312,S_h=-0.47152442763776065,B_h=-8.367982541942336,E_h=0.17931035110452187,L_h=0.8274768428674478,A_h=2.2633304474869735,K_h=-4.209288684063916,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.575, MAE_g(kcal/mol): 0.466, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.2, MAE_h(kcal/mol): 0.976)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.575, MAE_g(kcal/mol): 0.466, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.2, MAE_h(kcal/mol): 0.976)"""), +) + +entry( + index = 881, + label = "[CH]=CC + [CH]=O <=> C=CC + [C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.36968969489813364,B_g=-0.33835198380816056,E_g=-0.08696123196733342,L_g=0.1668778930908156,A_g=0.2430413593422355,K_g=0.1468804016631088,S_h=-0.24381838796809216,B_h=-0.5024296416623985,E_h=0.024461740797015227,L_h=0.1401803623797789,A_h=0.6126284278180861,K_h=-0.8595915825832773,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.053, MAE_g(kcal/mol): 0.042, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.096, MAE_h(kcal/mol): 0.077)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.053, MAE_g(kcal/mol): 0.042, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.096, MAE_h(kcal/mol): 0.077)"""), +) + +entry( + index = 882, + label = "[CH]=CC=C + OO <=> C=CC=C + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.606250928719074,B_g=-1.8096043736565706,E_g=-0.1619298334450304,L_g=0.3561210157805804,A_g=0.1622743650055517,K_g=-0.4138850306084138,S_h=0.020576597667732018,B_h=-4.513260816407287,E_h=-0.20303904602808745,L_h=0.49442478072432816,A_h=1.1711947224692598,K_h=-2.2172218620469897,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.212, MAE_g(kcal/mol): 0.161, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.604, MAE_h(kcal/mol): 0.48200000000000004)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.212, MAE_g(kcal/mol): 0.161, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.604, MAE_h(kcal/mol): 0.48200000000000004)"""), +) + +entry( + index = 883, + label = "[CH]=CC=C + [CH]=O <=> C=CC=C + [C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3878985543946233,B_g=-0.3610544145088966,E_g=-0.16546311455505774,L_g=0.18003606651923704,A_g=0.3565241910109777,K_g=0.07710176496943547,S_h=-0.23993324483880893,B_h=-0.561095302914575,E_h=-0.06540968328791336,L_h=0.15874108389552435,A_h=0.6622043202394869,K_h=-0.9325076556153153,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.077, MAE_g(kcal/mol): 0.057999999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.126, MAE_h(kcal/mol): 0.1)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.077, MAE_g(kcal/mol): 0.057999999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.126, MAE_h(kcal/mol): 0.1)"""), +) + +entry( + index = 884, + label = "[CH]=CC=C + [O]O <=> C=CC=C + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.8720460319731872,B_g=-4.947524522297602,E_g=0.2526735821193641,L_g=0.6180089845292068,A_g=0.7674843685843273,K_g=-1.7892110374572012,S_h=-0.34780827557566124,B_h=-8.255386695780468,E_h=0.2558550012101356,L_h=0.7502797819344639,A_h=2.164185993102907,K_h=-3.83832348934598,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.5770000000000001, MAE_g(kcal/mol): 0.465, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.213, MAE_h(kcal/mol): 0.991)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.5770000000000001, MAE_g(kcal/mol): 0.465, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.213, MAE_h(kcal/mol): 0.991)"""), +) + +entry( + index = 885, + label = "[CH]=O + [CH]=O <=> C=O + [C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.2959672714053011,B_g=-0.4207463399839026,E_g=-0.12585664601257252,L_g=0.1629634281265944,A_g=0.35966895780807673,K_g=0.4033878137006146,S_h=-0.09209255308148105,B_h=-0.6906171782943958,E_h=-0.01950635069249551,L_h=0.10794833532419726,A_h=0.7051094952124956,K_h=-0.4637614718379288,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.078, MAE_g(kcal/mol): 0.055999999999999994, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.184, MAE_h(kcal/mol): 0.125)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.078, MAE_g(kcal/mol): 0.055999999999999994, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.184, MAE_h(kcal/mol): 0.125)"""), +) + +entry( + index = 886, + label = "[CH]=O + [OH] <=> O + [C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.07993865249968565,B_g=1.4587979404585003,E_g=-0.24364978741719873,L_g=-0.024908898779819524,A_g=-0.09690133401131085,K_g=1.5897859075852205,S_h=0.38965053403216793,B_h=1.6541033525216937,E_h=-0.14006307504002696,L_h=-0.060417640889721166,A_h=0.04270725258717732,K_h=0.8535146322923797,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.24100000000000002, MAE_g(kcal/mol): 0.17800000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.37200000000000005, MAE_h(kcal/mol): 0.293)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.24100000000000002, MAE_g(kcal/mol): 0.17800000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.37200000000000005, MAE_h(kcal/mol): 0.293)"""), +) + +entry( + index = 887, + label = "[H] + CCC <=> [H][H] + C[CH]C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.2061691519077175,B_g=0.09822081658352023,E_g=-0.043249706533530066,L_g=0.01768839692634035,A_g=0.0262650336457014,K_g=1.4484693241015945,S_h=0.332055119755228,B_h=0.17500737182737236,E_h=0.22022897176048203,L_h=0.06076217245024249,A_h=-0.14509176973189164,K_h=0.31369965108404846,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.059000000000000004, MAE_g(kcal/mol): 0.049, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.309, MAE_h(kcal/mol): 0.195)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.059000000000000004, MAE_g(kcal/mol): 0.049, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.309, MAE_h(kcal/mol): 0.195)"""), +) + +entry( + index = 888, + label = "[H] + CCC <=> [H][H] + [CH2]CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.10118232191225686,B_g=0.09186530886071168,E_g=-0.057199569505277145,L_g=0.050748765818920114,A_g=0.009097099289510307,K_g=1.4051609738981885,S_h=0.19125166838301688,B_h=0.21776593762569116,E_h=0.18641356561824912,L_h=0.11929588544519802,A_h=-0.14954135818373107,K_h=0.2090866744840472,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.045, MAE_g(kcal/mol): 0.037000000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.35700000000000004, MAE_h(kcal/mol): 0.222)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.045, MAE_g(kcal/mol): 0.037000000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.35700000000000004, MAE_h(kcal/mol): 0.222)"""), +) + +entry( + index = 889, + label = "[H][H] + CC(C)(C)O[O] <=> CC(C)(C)OO + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.38855096522199345,B_g=-0.07130337211044865,E_g=-0.20903536127290565,L_g=0.1955546476601664,A_g=0.05936938529068814,K_g=0.6351989102616014,S_h=-0.285338106240281,B_h=-0.0035626029449653583,E_h=-0.035999882845112914,L_h=0.196419641790837,A_h=0.1581619776554991,K_h=-0.4275343447720465,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.071, MAE_g(kcal/mol): 0.06, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.15, MAE_h(kcal/mol): 0.10800000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.071, MAE_g(kcal/mol): 0.06, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.15, MAE_h(kcal/mol): 0.10800000000000001)"""), +) + +entry( + index = 890, + label = "[H][H] + CC(C)CO[O] <=> CC(C)COO + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5374325821196199,B_g=-0.17607761880260886,E_g=-0.212656607887747,L_g=0.23642195510498504,A_g=-0.03136703292491104,K_g=0.5557440680383924,S_h=-0.428780522756911,B_h=-0.13577475668034644,E_h=-0.03086123127223078,L_h=0.20686554548749467,A_h=0.1443220715647695,K_h=-0.4734889905786058,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08900000000000001, MAE_g(kcal/mol): 0.078, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.15, MAE_h(kcal/mol): 0.11599999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08900000000000001, MAE_g(kcal/mol): 0.078, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.15, MAE_h(kcal/mol): 0.11599999999999999)"""), +) + +entry( + index = 891, + label = "[H][H] + CC(C)O[O] <=> CC(C)OO + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.45000220079327863,B_g=-0.07998996571082714,E_g=-0.19908792877019377,L_g=0.20912332677771966,A_g=0.018113563532941152,K_g=0.6306027126350718,S_h=-0.34447291685146525,B_h=-0.021448922257137116,E_h=-0.03663030229627962,L_h=0.19951309537679454,A_h=0.20074461244418998,K_h=-0.40484657498877946,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.076, MAE_g(kcal/mol): 0.066, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.136, MAE_h(kcal/mol): 0.10300000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.076, MAE_g(kcal/mol): 0.066, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.136, MAE_h(kcal/mol): 0.10300000000000001)"""), +) + +entry( + index = 892, + label = "[H][H] + CCCCO[O] <=> CCCCOO + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.38784724118348174,B_g=-0.12817307097267344,E_g=-0.2135949066057626,L_g=0.2028484541009905,A_g=0.1328205818103443,K_g=0.6644254492360393,S_h=-0.3011572361893248,B_h=-0.06386295649493458,E_h=-0.037246060829977334,L_h=0.2187482190961137,A_h=0.22262603176666243,K_h=-0.4530663325442983,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.078, MAE_g(kcal/mol): 0.063, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.158, MAE_h(kcal/mol): 0.11599999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.078, MAE_g(kcal/mol): 0.063, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.158, MAE_h(kcal/mol): 0.11599999999999999)"""), +) + +entry( + index = 893, + label = "[H][H] + CCCO[O] <=> CCCOO + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4089956146325045,B_g=-0.12410466637502782,E_g=-0.2130671135768788,L_g=0.20565601979630274,A_g=0.08990807637860107,K_g=0.6911742931582174,S_h=-0.33128542158810587,B_h=-0.054157429130461045,E_h=-0.031616268521883935,L_h=0.22264802314286591,A_h=0.20718075521307802,K_h=-0.42220510127206745,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.073, MAE_g(kcal/mol): 0.06, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.16399999999999998, MAE_h(kcal/mol): 0.11699999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.073, MAE_g(kcal/mol): 0.06, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.16399999999999998, MAE_h(kcal/mol): 0.11699999999999999)"""), +) + +entry( + index = 894, + label = "[H][H] + CCO[O] <=> CCOO + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4278715458738333,B_g=-0.14525303982405055,E_g=-0.19427181738162946,L_g=0.20668961447786674,A_g=0.04467914598675691,K_g=0.732452106292168,S_h=-0.30105460976704174,B_h=-0.14218890807303097,E_h=-0.027525872548034815,L_h=0.19472630582316827,A_h=0.21818377377355747,K_h=-0.28357879614400183,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.066, MAE_g(kcal/mol): 0.057, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.12300000000000001, MAE_h(kcal/mol): 0.09300000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.066, MAE_g(kcal/mol): 0.057, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.12300000000000001, MAE_h(kcal/mol): 0.09300000000000001)"""), +) + +entry( + index = 895, + label = "[H][H] + CO[O] <=> COO + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4704835024974622,B_g=-0.17172332631431786,E_g=-0.19298165664435807,L_g=0.2198477879062882,A_g=0.05038957334092978,K_g=0.6394065935752024,S_h=-0.36145025928055946,B_h=-0.18389188781358223,E_h=-0.0460059590177008,L_h=0.21321372275156875,A_h=0.27310357061240614,K_h=-0.4401940470065222,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.07200000000000001, MAE_g(kcal/mol): 0.061, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.128, MAE_h(kcal/mol): 0.098)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.07200000000000001, MAE_g(kcal/mol): 0.061, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.128, MAE_h(kcal/mol): 0.098)"""), +) + +entry( + index = 896, + label = "[OH] + [H][H] <=> O + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.029805645214463265,B_g=-0.7705998135464883,E_g=0.07910298020395304,L_g=0.1130869868970794,A_g=0.6648652767601091,K_g=1.0948040119970706,S_h=0.0961462967616577,B_h=-1.1658288266756083,E_h=0.192094671137484,L_h=0.17423767366025023,A_h=0.9583255312782124,K_h=0.015188710497877,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.15, MAE_g(kcal/mol): 0.11199999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.243, MAE_h(kcal/mol): 0.18899999999999997)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.15, MAE_g(kcal/mol): 0.11199999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.243, MAE_h(kcal/mol): 0.18899999999999997)"""), +) + +entry( + index = 897, + label = "[O] + O <=> [OH] + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6717998907229429,B_g=-0.277780403285015,E_g=-0.6725402670551272,L_g=0.3641551985535887,A_g=-1.926334598544695,K_g=0.14265805743203874,S_h=-0.157304313983563,B_h=-1.770496376308031,E_h=-0.5365749184476837,L_h=0.3604166645989954,A_h=-2.3994204138929036,K_h=-1.433522518741956,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.314, MAE_g(kcal/mol): 0.215, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.519, MAE_h(kcal/mol): 0.41)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.314, MAE_g(kcal/mol): 0.215, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.519, MAE_h(kcal/mol): 0.41)"""), +) + +entry( + index = 898, + label = "[O]C=O + OO <=> O=CO + [O]O", + degeneracy = 1.0, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.906037369125048,B_g=-5.729787095690674,E_g=-0.20780384420551026,L_g=0.7957946002169533,A_g=0.7063630036560945,K_g=-2.418384310639046,S_h=0.22929674921505436,B_h=-11.252466740755615,E_h=-0.390625485043856,L_h=1.05804176144357,A_h=2.552333783094503,K_h=-5.1440247991345185,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.621, MAE_g(kcal/mol): 0.47700000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.508, MAE_h(kcal/mol): 1.197)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.621, MAE_g(kcal/mol): 0.47700000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.508, MAE_h(kcal/mol): 1.197)"""), +) + +entry( + index = 899, + label = "[O]O + CC(=O)CO[O] <=> CC(=O)COO + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-1.0270632428315871,B_g=-5.083966350722787,E_g=0.04881352471301301,L_g=0.7043251361279045,A_g=0.7600732748037514,K_g=-2.3900740790064203,S_h=-0.510141284251089,B_h=-8.336256316539435,E_h=0.03223935751431614,L_h=0.8153962468729972,A_h=2.186426604903369,K_h=-4.466851682159189,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.601, MAE_g(kcal/mol): 0.486, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.234, MAE_h(kcal/mol): 1.013)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.601, MAE_g(kcal/mol): 0.486, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.234, MAE_h(kcal/mol): 1.013)"""), +) + +entry( + index = 900, + label = "[O]O + [OH] <=> O + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.600005377877283,B_g=-6.5446042363236465,E_g=0.4910527697064597,L_g=0.6437022423936175,A_g=1.8399964555697939,K_g=-2.129930759436604,S_h=0.23801999510910532,B_h=-10.797193940132235,E_h=0.41788013061871443,L_h=0.7145364651450582,A_h=3.8057102784362047,K_h=-4.1816381937173945,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.8059999999999999, MAE_g(kcal/mol): 0.633, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.656, MAE_h(kcal/mol): 1.34)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.8059999999999999, MAE_g(kcal/mol): 0.633, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.656, MAE_h(kcal/mol): 1.34)"""), +) + +entry( + index = 901, + label = "[O]O + [O]O <=> OO + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5905344251923134,B_g=-6.333135162750888,E_g=0.09728251786550467,L_g=0.7087234113686025,A_g=0.9093507364730404,K_g=-2.4279578897462986,S_h=0.11537409002224233,B_h=-9.809883775017822,E_h=0.06536570053550637,L_h=0.7748588100712309,A_h=2.2294050844637234,K_h=-4.537378025643781,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.769, MAE_g(kcal/mol): 0.628, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.492, MAE_h(kcal/mol): 1.225)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.769, MAE_g(kcal/mol): 0.628, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.492, MAE_h(kcal/mol): 1.225)"""), +) + +entry( + index = 902, + label = "[O]OCCCCO + OO <=> OCCCCOO + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3923041600940558,B_g=-7.079441836051254,E_g=0.31427142686533915,L_g=0.7319463046394877,A_g=0.12399470949401036,K_g=-2.0199225652080135,S_h=1.028375394945062,B_h=-14.633296300481662,E_h=0.23815194336632625,L_h=1.1858189876445806,A_h=1.867353727566935,K_h=-5.879958873325571,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.7879999999999999, MAE_g(kcal/mol): 0.591, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.965, MAE_h(kcal/mol): 1.5330000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.7879999999999999, MAE_g(kcal/mol): 0.591, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.965, MAE_h(kcal/mol): 1.5330000000000001)"""), +) + +entry( + index = 903, + label = "[O]OCCCCO + [O]O <=> OCCCCOO + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6690656296149757,B_g=-4.9754609005347685,E_g=0.24408961494126852,L_g=0.5680079255012053,A_g=1.2281963695887055,K_g=-1.777460312105803,S_h=0.01763708371519887,B_h=-8.354157296769076,E_h=0.2190194460692901,L_h=0.6955725683989155,A_h=2.776792429544789,K_h=-3.681788873529539,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.597, MAE_g(kcal/mol): 0.474, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.202, MAE_h(kcal/mol): 0.966)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.597, MAE_g(kcal/mol): 0.474, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.202, MAE_h(kcal/mol): 0.966)"""), +) + +entry( + index = 904, + label = "[O]OCO + [O]O <=> OCOO + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.7783187865939134,B_g=-6.414393297822783,E_g=0.16007522738520272,L_g=0.7546927180926306,A_g=1.083800993436591,K_g=-2.476228960512959,S_h=0.24630341347908652,B_h=-11.396818134155323,E_h=0.1369842823715384,L_h=0.9232859385273186,A_h=2.9290827097539567,K_h=-4.965315545646225,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.759, MAE_g(kcal/mol): 0.599, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.672, MAE_h(kcal/mol): 1.3559999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.759, MAE_g(kcal/mol): 0.599, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.672, MAE_h(kcal/mol): 1.3559999999999999)"""), +) + +entry( + index = 905, + label = "[CH2]C(=C)CO <=> C=C(C)C[O]", + degeneracy = 1.0, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.0755403772589877,B_g=-1.8734599996927708,E_g=0.30626656592726886,L_g=0.13155241244927637,A_g=0.1453996489987405,K_g=-0.27303759648379566,S_h=0.1959578228905637,B_h=-4.23573697917798,E_h=0.2625990232458725,L_h=0.3339683694849316,A_h=0.6805891107456044,K_h=-1.1753877448653918,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.255, MAE_g(kcal/mol): 0.185, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.569, MAE_h(kcal/mol): 0.425)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.255, MAE_g(kcal/mol): 0.185, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.569, MAE_h(kcal/mol): 0.425)"""), +) + +entry( + index = 906, + label = "[CH2]C=C=C <=> C=C=[C]C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.3515907922826615,B_g=0.27044994455051835,E_g=0.021888749781206914,L_g=-0.09885856649342144,A_g=-0.040405488544545384,K_g=0.3422517878549128,S_h=0.38216613566424684,B_h=0.4131666456524331,E_h=0.05667177647639339,L_h=-0.08475476388824994,A_h=-0.3541271310047973,K_h=0.49751823431028575,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.055999999999999994, MAE_g(kcal/mol): 0.045, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.094, MAE_h(kcal/mol): 0.066)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.055999999999999994, MAE_g(kcal/mol): 0.045, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.094, MAE_h(kcal/mol): 0.066)"""), +) + +entry( + index = 907, + label = "[CH]=CC <=> C=[C]C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.014506977835568816,B_g=-0.004456918910573946,E_g=-0.021023755650536314,L_g=0.008085495984149774,A_g=-0.039086005972335996,K_g=-0.06871572017717134,S_h=0.011985300030901978,B_h=0.020935790145722354,E_h=0.004530223497918913,L_h=-0.009844806080428965,A_h=0.03295041201156231,K_h=-0.025414700432499788,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.013999999999999999, MAE_g(kcal/mol): 0.01, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.015, MAE_h(kcal/mol): 0.012)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.013999999999999999, MAE_g(kcal/mol): 0.01, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.015, MAE_h(kcal/mol): 0.012)"""), +) + +entry( + index = 908, + label = "[CH2]C(OO)C(C)=O <=> CC(=O)C(C)O[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-1.0335360378941478,B_g=-0.17031587823729452,E_g=0.20784782695791723,L_g=0.17163536080950392,A_g=-0.16119678757158074,K_g=-0.3704227407715833,S_h=-1.1170592847150023,B_h=-0.610913100474214,E_h=0.05178236050048413,L_h=0.193157587653986,A_h=0.8093339574995686,K_h=-0.6401836222010591,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.187, MAE_g(kcal/mol): 0.14800000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.215, MAE_h(kcal/mol): 0.165)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.187, MAE_g(kcal/mol): 0.14800000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.215, MAE_h(kcal/mol): 0.165)"""), +) + +entry( + index = 909, + label = "[CH2]C(C)(C)OO <=> CC(C)(C)O[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.9427776283023451,B_g=-1.868138086651526,E_g=0.25907307259457957,L_g=0.3573745242241793,A_g=-0.3554466135770067,K_g=-0.9084564205074319,S_h=-0.9304331357934529,B_h=-3.996851989938204,E_h=0.24554837622943335,L_h=0.5664905205431644,A_h=0.7351717064826662,K_h=-2.0426763091198907,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.254, MAE_g(kcal/mol): 0.19899999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.541, MAE_h(kcal/mol): 0.38799999999999996)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.254, MAE_g(kcal/mol): 0.19899999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.541, MAE_h(kcal/mol): 0.38799999999999996)"""), +) + +entry( + index = 910, + label = "CC(C)([C]=O)COO <=> CC(C)(C=O)CO[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.5253666470426384,B_g=-3.131359388073656,E_g=0.5586909124496601,L_g=0.055425598491528956,A_g=0.6599172171143238,K_g=0.1186801269115003,S_h=1.0453673982916254,B_h=-6.062516617649476,E_h=0.4532642549301297,L_h=0.24706578118747416,A_h=1.4243521148651006,K_h=-0.8154475600841389,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.419, MAE_g(kcal/mol): 0.319, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.861, MAE_h(kcal/mol): 0.674)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.419, MAE_g(kcal/mol): 0.319, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.861, MAE_h(kcal/mol): 0.674)"""), +) + +entry( + index = 911, + label = "CC(C)([C]=O)OO <=> CC(C)(C=O)O[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.34448757776893424,B_g=-0.5784758205740664,E_g=0.3789700556560064,L_g=0.03635907532310324,A_g=0.47774798710334837,K_g=0.27413716529397014,S_h=-0.4657406956962429,B_h=-1.8962357349808519,E_h=0.18310019827025664,L_h=0.22750811728383713,A_h=1.1856430566349527,K_h=-0.1354009032848871,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.198, MAE_g(kcal/mol): 0.166, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.469, MAE_h(kcal/mol): 0.389)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.198, MAE_g(kcal/mol): 0.166, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.469, MAE_h(kcal/mol): 0.389)"""), +) + +entry( + index = 912, + label = "[CH2]C(C)(C=O)OO <=> CC(C)(C=O)O[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5604795443808772,B_g=-3.167190670367876,E_g=0.5513604537151634,L_g=0.28796974092596533,A_g=0.10671681825680182,K_g=-0.8045691593221459,S_h=-0.2641677414150547,B_h=-6.058382238923219,E_h=0.4152558263917646,L_h=0.4778652744431003,A_h=1.3125406277878235,K_h=-1.8984128812249972,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.39, MAE_g(kcal/mol): 0.302, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.851, MAE_h(kcal/mol): 0.6779999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.39, MAE_g(kcal/mol): 0.302, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.851, MAE_h(kcal/mol): 0.6779999999999999)"""), +) + +entry( + index = 913, + label = "CC(C)([CH]O)OO <=> CC(C)(CO)O[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-1.0328836270667776,B_g=2.439847893813652,E_g=0.6527993416831276,L_g=-0.1606176813315555,A_g=0.3902443011896622,K_g=1.5900278127234588,S_h=-1.6265188363037832,B_h=1.4923421196275566,E_h=0.20131638822548076,L_h=0.16725174648627494,A_h=1.3266004476405882,K_h=1.301640235649627,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.595, MAE_g(kcal/mol): 0.49, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.083, MAE_h(kcal/mol): 0.826)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.595, MAE_g(kcal/mol): 0.49, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.083, MAE_h(kcal/mol): 0.826)"""), +) + +entry( + index = 914, + label = "[CH2]C(C)(CO)OO <=> CC(C)(CO)O[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-1.0023376055201303,B_g=-0.7469664145864714,E_g=0.5580385016222899,L_g=0.1736805587964285,A_g=-0.8811797835563699,K_g=-0.2348312455595993,S_h=-1.2513239668960423,B_h=-2.0829425189484807,E_h=0.47304183259580157,L_h=0.34362258363826365,A_h=-0.24355449145365027,K_h=-0.9536340376881346,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.26899999999999996, MAE_g(kcal/mol): 0.205, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.43, MAE_h(kcal/mol): 0.311)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.26899999999999996, MAE_g(kcal/mol): 0.205, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.43, MAE_h(kcal/mol): 0.311)"""), +) + +entry( + index = 915, + label = "[CH2]C(C)(COO)OO <=> CC(C)(COO)O[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.13122254180622403,B_g=-0.6827735874484844,E_g=-0.6717778993467395,L_g=0.13294519960883072,A_g=-4.909083596693901,K_g=0.2597108225044808,S_h=0.2886368126708045,B_h=-2.115343146554956,E_h=-0.2752000818104722,L_h=0.12208145976430676,A_h=-4.504163717117777,K_h=-0.29645108168177786,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 1.7, MAE_g(kcal/mol): 1.317, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.736, MAE_h(kcal/mol): 1.295)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 1.7, MAE_g(kcal/mol): 1.317, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.736, MAE_h(kcal/mol): 1.295)"""), +) + +entry( + index = 916, + label = "[CH2]C(C)(COO)OO <=> CC(C)(CO[O])OO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.05852638253622103,B_g=-0.4643185867017506,E_g=-0.022335907764011207,L_g=0.07386903266752246,A_g=-0.08462281563102901,K_g=-0.4054256812288046,S_h=-0.14860305946571553,B_h=-0.4738261916803927,E_h=0.10280968375131513,L_h=0.08894778628438202,A_h=-0.1924905159091468,K_h=-0.45885006448581606,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.085, MAE_g(kcal/mol): 0.068, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.14800000000000002, MAE_h(kcal/mol): 0.115)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.085, MAE_g(kcal/mol): 0.068, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.14800000000000002, MAE_h(kcal/mol): 0.115)"""), +) + +entry( + index = 917, + label = "[CH2]C(C)(O)COO <=> CC(C)(O)CO[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.2606197993875584,B_g=-0.8681755497613729,E_g=0.15478263617889618,L_g=-0.005116660196678642,A_g=-0.5860042016943945,K_g=-0.09712857823208025,S_h=0.34327072161900785,B_h=-1.205149407327448,E_h=0.2768860873194064,L_h=-0.007638338001345481,A_h=-1.2833727324832618,K_h=-0.45405594447345526,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.128, MAE_g(kcal/mol): 0.09300000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.282, MAE_h(kcal/mol): 0.21100000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.128, MAE_g(kcal/mol): 0.09300000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.282, MAE_h(kcal/mol): 0.21100000000000002)"""), +) + +entry( + index = 918, + label = "C[C](C)C(O)OO <=> CC(C)C(O)O[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.28233994861787187,B_g=0.12287314930763238,E_g=0.32457805184604144,L_g=-0.054714543994282785,A_g=0.30864163455724575,K_g=0.4603528085263879,S_h=-0.4593705270559653,B_h=-1.284897467900037,E_h=0.06617205099630101,L_h=0.1662548040983834,A_h=0.9642485419356857,K_h=0.012469110307378755,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.29100000000000004, MAE_g(kcal/mol): 0.22699999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6779999999999999, MAE_h(kcal/mol): 0.524)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.29100000000000004, MAE_g(kcal/mol): 0.22699999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6779999999999999, MAE_h(kcal/mol): 0.524)"""), +) + +entry( + index = 919, + label = "[CH2]C(C)C(O)OO <=> CC(C)C(O)O[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.8279679836026589,B_g=-0.8794791171299667,E_g=0.24491795677826667,L_g=0.17937632523313235,A_g=0.3313440652579818,K_g=0.06216962052726585,S_h=-1.0855383121566669,B_h=-2.739099210732008,E_h=-0.0588049399681319,L_h=0.476325878108856,A_h=1.2235268673748312,K_h=-0.8926226296409191,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.299, MAE_g(kcal/mol): 0.223, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7, MAE_h(kcal/mol): 0.523)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.299, MAE_g(kcal/mol): 0.223, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7, MAE_h(kcal/mol): 0.523)"""), +) + +entry( + index = 920, + label = "C[C](C)COO <=> CC(C)CO[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.4719789160792995,B_g=-2.6779485239688374,E_g=0.5387374037743602,L_g=0.021360956752323156,A_g=0.5595778979565341,K_g=-0.16488400831503253,S_h=0.9950804513729785,B_h=-5.539429743273266,E_h=0.4356271712149307,L_h=0.22504508314904628,A_h=1.3195338854205334,K_h=-1.2080595994450432,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.365, MAE_g(kcal/mol): 0.28, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7490000000000001, MAE_h(kcal/mol): 0.5820000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.365, MAE_g(kcal/mol): 0.28, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7490000000000001, MAE_h(kcal/mol): 0.5820000000000001)"""), +) + +entry( + index = 921, + label = "[CH2]C(C)COO <=> CC(C)CO[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.3197546099987426,B_g=-2.9536983901843965,E_g=0.4821535928027808,L_g=0.08401438755606577,A_g=0.5759468123106651,K_g=-0.022079341708303824,S_h=0.861402205890698,B_h=-5.928926337672009,E_h=0.3343862056327979,L_h=0.28047068164057526,A_h=1.3454543875057134,K_h=-1.2505615991876546,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.37200000000000005, MAE_g(kcal/mol): 0.282, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8059999999999999, MAE_h(kcal/mol): 0.626)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.37200000000000005, MAE_g(kcal/mol): 0.282, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8059999999999999, MAE_h(kcal/mol): 0.626)"""), +) + +entry( + index = 922, + label = "[CH2]C(C)CO <=> CC(C)C[O]", + degeneracy = 1.0, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.2624524140711826,B_g=-0.6288947157499343,E_g=0.30381819270994703,L_g=0.06238953428930075,A_g=-0.016090356922220085,K_g=0.0633718157597233,S_h=-0.4568781710862365,B_h=-1.7575068034305033,E_h=0.29771192058411133,L_h=0.2343914180355295,A_h=0.32163853789350827,K_h=-0.46048475678360884,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.17, MAE_g(kcal/mol): 0.135, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.385, MAE_h(kcal/mol): 0.28300000000000003)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.17, MAE_g(kcal/mol): 0.135, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.385, MAE_h(kcal/mol): 0.28300000000000003)"""), +) + +entry( + index = 923, + label = "C[C](C)OO <=> CC(C)O[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.5975570046599611,B_g=-2.6755514639626563,E_g=0.5074876581892012,L_g=-0.01652285398755539,A_g=0.46888546249334195,K_g=-0.19850149207143405,S_h=1.1846974274582025,B_h=-5.596321433511694,E_h=0.414522780518315,L_h=0.1635865171190266,A_h=0.960077510915757,K_h=-1.0678645761477954,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.37, MAE_g(kcal/mol): 0.282, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.762, MAE_h(kcal/mol): 0.593)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.37, MAE_g(kcal/mol): 0.282, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.762, MAE_h(kcal/mol): 0.593)"""), +) + +entry( + index = 924, + label = "[CH2]C(C)OO <=> CC(C)O[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-1.0228115767655792,B_g=-1.9857333056703208,E_g=0.23598212758091525,L_g=0.40201701791726374,A_g=-0.3316446140660962,K_g=-0.9563902901723051,S_h=-0.9772307843544792,B_h=-4.178464105085358,E_h=0.1990072937241143,L_h=0.6059430494522253,A_h=0.8178079677966466,K_h=-2.0534227616246628,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.26899999999999996, MAE_g(kcal/mol): 0.207, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.569, MAE_h(kcal/mol): 0.419)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.26899999999999996, MAE_g(kcal/mol): 0.207, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.569, MAE_h(kcal/mol): 0.419)"""), +) + +entry( + index = 925, + label = "CC(C[CH]O)OO <=> CC(CCO)O[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.45867413347618813,B_g=1.3872893155034858,E_g=0.19675684289262382,L_g=-0.2872660168874536,A_g=-0.008100156901618768,K_g=1.1643554044699744,S_h=0.26734183004709183,B_h=2.474249736654645,E_h=0.19803967317116075,L_h=-0.3313587261754508,A_h=-0.10783104798444532,K_h=1.5962953549414536,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.198, MAE_g(kcal/mol): 0.13699999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.406, MAE_h(kcal/mol): 0.32)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.198, MAE_g(kcal/mol): 0.13699999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.406, MAE_h(kcal/mol): 0.32)"""), +) + +entry( + index = 926, + label = "CC([CH]CO)OO <=> CC(CCO)O[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4825347766569747,B_g=-1.3984609346148587,E_g=2.3144530667013528,L_g=-0.2085222291614909,A_g=-1.5245081725545282,K_g=-0.5465736641615371,S_h=-0.05167973407820118,B_h=-2.5407003450828567,E_h=2.3573215893806894,L_h=-0.20430721538915536,A_h=-0.7308320749118442,K_h=-0.8478408572318794,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 1.084, MAE_g(kcal/mol): 0.605, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.218, MAE_h(kcal/mol): 0.773)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 1.084, MAE_g(kcal/mol): 0.605, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.218, MAE_h(kcal/mol): 0.773)"""), +) + +entry( + index = 927, + label = "CC([CH]O)COO <=> CC(CO)CO[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.14013637962737194,B_g=-0.16952418869396887,E_g=0.25206515404440083,L_g=-0.06758682953205886,A_g=0.3117570795194068,K_g=0.06914821724250664,S_h=0.0831200715904572,B_h=-0.33363116838314477,E_h=0.27138824326853395,L_h=-0.03675492009476606,A_h=0.6229717050924609,K_h=0.0885666024301882,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.086, MAE_g(kcal/mol): 0.069, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.13, MAE_h(kcal/mol): 0.111)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.086, MAE_g(kcal/mol): 0.069, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.13, MAE_h(kcal/mol): 0.111)"""), +) + +entry( + index = 928, + label = "C[C](CO)COO <=> CC(CO)CO[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.7796455996248574,B_g=-1.2572323166360466,E_g=-0.08780423472180054,L_g=-0.03612450064359936,A_g=0.3716762492151822,K_g=-0.8222135734960792,S_h=1.3169682248634595,B_h=-1.8822418892566977,E_h=-0.037693218812781634,L_h=-0.0794548422232089,A_h=0.3931398323897884,K_h=-0.7098449715549804,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.24100000000000002, MAE_g(kcal/mol): 0.16899999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.418, MAE_h(kcal/mol): 0.315)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.24100000000000002, MAE_g(kcal/mol): 0.16899999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.418, MAE_h(kcal/mol): 0.315)"""), +) + +entry( + index = 929, + label = "[CH2]C(CO)COO <=> CC(CO)CO[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.0164935321526174,B_g=-0.6286528106116958,E_g=0.12884014271751262,L_g=0.05284527701698615,A_g=-0.47985182876014887,K_g=-0.1004492760388072,S_h=-0.2687272867479117,B_h=-0.7674183944557168,E_h=0.31122928649052306,L_h=0.08565641031259302,A_h=-0.8799922492413815,K_h=-0.4319472809302135,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.127, MAE_g(kcal/mol): 0.09699999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.275, MAE_h(kcal/mol): 0.205)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.127, MAE_g(kcal/mol): 0.09699999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.275, MAE_h(kcal/mol): 0.205)"""), +) + +entry( + index = 930, + label = "C[C](COO)COO <=> CC(CO[O])COO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.2274128213202887,B_g=-3.2039382600039072,E_g=0.2964290903055744,L_g=0.19543736032041445,A_g=-0.00967620552953554,K_g=-1.2132935469814738,S_h=0.5264442244766094,B_h=-5.764533470092188,E_h=0.36945512021862975,L_h=0.36902995361202895,A_h=0.5637196071415248,K_h=-1.9714315806793183,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.402, MAE_g(kcal/mol): 0.303, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.831, MAE_h(kcal/mol): 0.629)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.402, MAE_g(kcal/mol): 0.303, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.831, MAE_h(kcal/mol): 0.629)"""), +) + +entry( + index = 931, + label = "[CH2]C(COO)COO <=> CC(CO[O])COO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6381091023791965,B_g=0.6044622967878569,E_g=0.037957115327223505,L_g=0.09446762171145798,A_g=-0.30766668354555776,K_g=-0.08195452865167223,S_h=-0.9149878592398684,B_h=0.6991498322613499,E_h=0.09205590078780858,L_h=0.17302081751032378,A_h=-0.10871803349131941,K_h=-0.2531500619371064,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.185, MAE_g(kcal/mol): 0.125, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.255, MAE_h(kcal/mol): 0.168)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.185, MAE_g(kcal/mol): 0.125, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.255, MAE_h(kcal/mol): 0.168)"""), +) + +entry( + index = 932, + label = "[CH2]C(COO)OO <=> CC(CO[O])OO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6552037321480426,B_g=2.610860165630724,E_g=0.06297597098806049,L_g=-0.12355488196994056,A_g=-0.3263960056121966,K_g=1.0148287072037123,S_h=-1.373405426660349,B_h=4.140939486823469,E_h=-0.02358941620761013,L_h=-0.07054833486079548,A_h=-0.2583913399322714,K_h=1.140450778536781,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.371, MAE_g(kcal/mol): 0.27399999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.735, MAE_h(kcal/mol): 0.583)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.371, MAE_g(kcal/mol): 0.27399999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.735, MAE_h(kcal/mol): 0.583)"""), +) + +entry( + index = 933, + label = "C[C](O)C(C)OO <=> CC(O)C(C)O[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.49809001009157644,B_g=1.8419536880519043,E_g=0.4064226236166962,L_g=-0.16790415731364514,A_g=0.3226208193639309,K_g=1.193501308398333,S_h=-1.0629238469607447,B_h=1.4836701869446471,E_h=-0.008276087911246687,L_h=0.1159092135098606,A_h=0.9405125165533856,K_h=0.9494263543745335,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.376, MAE_g(kcal/mol): 0.311, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.828, MAE_h(kcal/mol): 0.6509999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.376, MAE_g(kcal/mol): 0.311, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.828, MAE_h(kcal/mol): 0.6509999999999999)"""), +) + +entry( + index = 934, + label = "[CH2]C(O)C(C)OO <=> CC(O)C(C)O[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.4074195660045878,B_g=-1.1692741422808217,E_g=-0.014360368660878883,L_g=0.028009682824511595,A_g=-0.8321316841638531,K_g=-0.23552763913937644,S_h=0.584889971966751,B_h=-1.56787516642781,E_h=0.15633669343060946,L_h=-0.022805057123018994,A_h=-1.8275566670973529,K_h=-0.4181073748394838,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.168, MAE_g(kcal/mol): 0.131, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.359, MAE_h(kcal/mol): 0.278)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.168, MAE_g(kcal/mol): 0.131, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.359, MAE_h(kcal/mol): 0.278)"""), +) + +entry( + index = 935, + label = "[CH2]C(OO)C(C)O <=> CC(O)C(C)O[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.652271548654244,B_g=-2.332669256656577,E_g=0.03827965551154136,L_g=0.05596805243788171,A_g=-0.44732658335518743,K_g=-0.9117697878554244,S_h=1.1321453687905962,B_h=-3.259642415927347,E_h=0.22234747433475152,L_h=-0.046247864155939185,A_h=-0.7060917766829181,K_h=-1.2023638330083393,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.282, MAE_g(kcal/mol): 0.23, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.614, MAE_h(kcal/mol): 0.48200000000000004)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.282, MAE_g(kcal/mol): 0.23, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.614, MAE_h(kcal/mol): 0.48200000000000004)"""), +) + +entry( + index = 936, + label = "CC(O)[CH]COO <=> CC(O)CCO[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3995173314888004,B_g=-0.09390317638890172,E_g=-0.1332164265820071,L_g=0.1282317146425494,A_g=-0.10924582652020316,K_g=-1.0243656340172924,S_h=-0.5566530449214699,B_h=-0.09520799804364212,E_h=-0.015386632883708411,L_h=0.13426468218104012,A_h=0.22579278993996493,K_h=-0.9133458364833411,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.075, MAE_g(kcal/mol): 0.057, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.11800000000000001, MAE_h(kcal/mol): 0.086)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.075, MAE_g(kcal/mol): 0.057, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.11800000000000001, MAE_h(kcal/mol): 0.086)"""), +) + +entry( + index = 937, + label = "C[C](O)CCOO <=> CC(O)CCO[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.2797303053083911,B_g=0.17781493752268454,E_g=0.1588583712352763,L_g=-0.10233320393357284,A_g=0.24594422100109614,K_g=0.06001446565932384,S_h=0.2609716614068142,B_h=0.16513324391200537,E_h=0.21388079449640793,L_h=-0.08014390534425157,A_h=0.31827385733437435,K_h=0.2226626840603349,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08, MAE_g(kcal/mol): 0.069, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.12300000000000001, MAE_h(kcal/mol): 0.094)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08, MAE_g(kcal/mol): 0.069, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.12300000000000001, MAE_h(kcal/mol): 0.094)"""), +) + +entry( + index = 938, + label = "[CH2]C(O)CCOO <=> CC(O)CCO[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.1278065480359486,B_g=-2.4974066557969197,E_g=-0.19301097847929605,L_g=0.2855580200023159,A_g=0.6307199999748239,K_g=-1.3816008795255164,S_h=0.3994953401125969,B_h=-4.9639740716978125,E_h=-0.35809290918015996,L_h=0.4551775046598332,A_h=1.578694923519927,K_h=-2.253243736268306,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.305, MAE_g(kcal/mol): 0.23600000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6729999999999999, MAE_h(kcal/mol): 0.529)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.305, MAE_g(kcal/mol): 0.23600000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6729999999999999, MAE_h(kcal/mol): 0.529)"""), +) + +entry( + index = 939, + label = "C[CH]C(C)(O)OO <=> CCC(C)(O)O[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.16613018629989695,B_g=-1.2020046405303493,E_g=0.2840186236680716,L_g=0.0972238741956287,A_g=-0.8123541064981812,K_g=0.13383951557443932,S_h=0.04715684103901677,B_h=-3.176302430574855,E_h=0.23118800756855445,L_h=0.27721595796245874,A_h=-0.025334065386420326,K_h=-0.7568991861717143,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.233, MAE_g(kcal/mol): 0.184, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.48100000000000004, MAE_h(kcal/mol): 0.373)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.233, MAE_g(kcal/mol): 0.184, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.48100000000000004, MAE_h(kcal/mol): 0.373)"""), +) + +entry( + index = 940, + label = "[CH2]C(O)(CC)OO <=> CCC(C)(O)O[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.691122979947076,B_g=0.5155365018796785,E_g=0.1666873011637187,L_g=0.08645543031465316,A_g=-1.126061088040964,K_g=0.48027699536674967,S_h=-1.0228555595179862,B_h=-0.3892253674255671,E_h=0.11384202414673254,L_h=0.3039941237195749,A_h=-0.8390882895028904,K_h=-0.15422552131507444,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.28300000000000003, MAE_g(kcal/mol): 0.201, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.47100000000000003, MAE_h(kcal/mol): 0.336)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.28300000000000003, MAE_g(kcal/mol): 0.201, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.47100000000000003, MAE_h(kcal/mol): 0.336)"""), +) + +entry( + index = 941, + label = "[CH2]CC(C)(O)OO <=> CCC(C)(O)O[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.641319843304906,B_g=-0.9737854687492659,E_g=0.2509069415643504,L_g=0.13961591705722265,A_g=0.3629163510274588,K_g=0.07406695505335387,S_h=-0.7765448155801651,B_h=-2.862470831233586,E_h=-0.11120305900231375,L_h=0.4039595894819053,A_h=1.2250076200391997,K_h=-0.8179692378888056,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.276, MAE_g(kcal/mol): 0.207, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.677, MAE_h(kcal/mol): 0.503)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.276, MAE_g(kcal/mol): 0.207, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.677, MAE_h(kcal/mol): 0.503)"""), +) + +entry( + index = 942, + label = "C[CH]C(C)OO <=> CCC(C)O[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6272307016172035,B_g=-2.7065886262445153,E_g=0.3197032967876012,L_g=0.3509677032902293,A_g=-0.2621445348043337,K_g=-1.0951192217226537,S_h=-0.3885069824695864,B_h=-5.165972192585601,E_h=0.29786586021753575,L_h=0.5532077293162565,A_h=0.6933294480261596,K_h=-2.420700735599147,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.295, MAE_g(kcal/mol): 0.23199999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6759999999999999, MAE_h(kcal/mol): 0.513)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.295, MAE_g(kcal/mol): 0.23199999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6759999999999999, MAE_h(kcal/mol): 0.513)"""), +) + +entry( + index = 943, + label = "[CH2]C(CC)OO <=> CCC(C)O[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.9287544607432531,B_g=-2.1458525158079307,E_g=0.22196629048055772,L_g=0.3995246619475349,A_g=-0.28325625595968396,K_g=-0.9794445828922971,S_h=-0.838949010786935,B_h=-4.388591704709703,E_h=0.20074461244418998,L_h=0.6030915010045061,A_h=0.795699304253405,K_h=-2.1022729386313483,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.26899999999999996, MAE_g(kcal/mol): 0.205, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.596, MAE_h(kcal/mol): 0.442)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.26899999999999996, MAE_g(kcal/mol): 0.205, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.596, MAE_h(kcal/mol): 0.442)"""), +) + +entry( + index = 944, + label = "[CH2]CC(C)OO <=> CCC(C)O[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.30271862389977255,B_g=-2.9488969397133014,E_g=0.4524505740106005,L_g=0.09749510116880508,A_g=0.49136797943204313,K_g=-0.11516883717767643,S_h=0.8148244710917066,B_h=-5.884672358291853,E_h=0.32159455514110136,L_h=0.3017510033468189,A_h=1.2373521125480917,K_h=-1.3733028002380663,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.363, MAE_g(kcal/mol): 0.276, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7829999999999999, MAE_h(kcal/mol): 0.61)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.363, MAE_g(kcal/mol): 0.276, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7829999999999999, MAE_h(kcal/mol): 0.61)"""), +) + +entry( + index = 945, + label = "[CH2]CC(C)O <=> CCC(C)[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.17917107238856642,B_g=-0.4489979279466526,E_g=0.24143598887938073,L_g=0.048351705812739725,A_g=-0.38857295659819696,K_g=-0.0844248932451976,S_h=-0.3868429683368557,B_h=-1.2026937036513918,E_h=0.3134210936521376,L_h=0.16921630942712004,A_h=-0.4929293671424908,K_h=-0.4801597080269977,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.145, MAE_g(kcal/mol): 0.11699999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.309, MAE_h(kcal/mol): 0.247)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.145, MAE_g(kcal/mol): 0.11699999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.309, MAE_h(kcal/mol): 0.247)"""), +) + +entry( + index = 946, + label = "CCC([CH]O)OO <=> CCC(CO)O[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.380663391623675,B_g=1.4677924133257276,E_g=0.5655815436600868,L_g=-0.16883512557292618,A_g=0.1655584105186062,K_g=1.3557243601927433,S_h=-0.6548885224224592,B_h=0.28543340220382946,E_h=0.30339302610334623,L_h=0.10038330191019675,A_h=0.9856241596054778,K_h=0.927471630464716,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.434, MAE_g(kcal/mol): 0.369, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.711, MAE_h(kcal/mol): 0.556)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.434, MAE_g(kcal/mol): 0.369, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.711, MAE_h(kcal/mol): 0.556)"""), +) + +entry( + index = 947, + label = "C[CH]C(CO)OO <=> CCC(CO)O[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-1.3393627762973468,B_g=-1.9406363235356976,E_g=0.5018651963398423,L_g=0.3792559435466517,A_g=-0.31036429235985247,K_g=-0.8595989130420119,S_h=-1.2911796710355008,B_h=-5.002217074915681,E_h=0.2361214062968707,L_h=0.7140453244098469,A_h=1.2334376475838706,K_h=-2.1664144525581936,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.36, MAE_g(kcal/mol): 0.292, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7559999999999999, MAE_h(kcal/mol): 0.536)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.36, MAE_g(kcal/mol): 0.292, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7559999999999999, MAE_h(kcal/mol): 0.536)"""), +) + +entry( + index = 948, + label = "[CH2]CC(CO)OO <=> CCC(CO)O[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3386818544512129,B_g=-1.8583739156171768,E_g=0.27445237501955355,L_g=0.18370129588648534,A_g=-0.04200352854866564,K_g=-0.11889271021480072,S_h=-0.27239251611516,B_h=-4.00745916372702,E_h=0.17552783439752162,L_h=0.38455586521169277,A_h=0.5431943226849343,K_h=-1.1037471716531564,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.267, MAE_g(kcal/mol): 0.201, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.602, MAE_h(kcal/mol): 0.447)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.267, MAE_g(kcal/mol): 0.201, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.602, MAE_h(kcal/mol): 0.447)"""), +) + +entry( + index = 949, + label = "CC[C](O)COO <=> CCC(O)CO[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.2295972980231687,B_g=-0.07544508129543924,E_g=0.38308977346479345,L_g=-0.04989843260571851,A_g=0.43104563450587036,K_g=0.3997299147921008,S_h=-0.5118346202187577,B_h=-0.9555179655829003,E_h=0.1311345763014101,L_h=0.14359635615005434,A_h=1.2053619906307487,K_h=0.013825245173260628,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.19399999999999998, MAE_g(kcal/mol): 0.16, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.46299999999999997, MAE_h(kcal/mol): 0.38299999999999995)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.19399999999999998, MAE_g(kcal/mol): 0.16, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.46299999999999997, MAE_h(kcal/mol): 0.38299999999999995)"""), +) + +entry( + index = 950, + label = "C[CH]C(O)COO <=> CCC(O)CO[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.21240004183203964,B_g=-1.4484106804317185,E_g=0.3328761311334916,L_g=0.031535633475804466,A_g=-0.3202677421101574,K_g=0.44368334536414256,S_h=0.6578133754575235,B_h=-3.7071375998334277,E_h=0.3077106662979647,L_h=0.1897415938837106,A_h=-0.25169863110767604,K_h=-0.5221412451994599,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.193, MAE_g(kcal/mol): 0.152, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.488, MAE_h(kcal/mol): 0.37200000000000005)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.193, MAE_g(kcal/mol): 0.152, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.488, MAE_h(kcal/mol): 0.37200000000000005)"""), +) + +entry( + index = 951, + label = "[CH2]CC(O)COO <=> CCC(O)CO[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.22008969304452658,B_g=-3.3402114878781997,E_g=0.21955456955690833,L_g=0.19507816784242407,A_g=0.15636601526554744,K_g=-0.6732659824698423,S_h=0.7244325844366286,B_h=-6.11231242383291,E_h=0.1653384967565713,L_h=0.3551314038514234,A_h=0.5150453611444672,K_h=-1.8289274628807037,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.39, MAE_g(kcal/mol): 0.313, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.83, MAE_h(kcal/mol): 0.6659999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.39, MAE_g(kcal/mol): 0.313, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.83, MAE_h(kcal/mol): 0.6659999999999999)"""), +) + +entry( + index = 952, + label = "CC[CH]C(O)OO <=> CCCC(O)O[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5635803284255693,B_g=0.7800780966901926,E_g=0.2514787173456411,L_g=0.0019865543170485846,A_g=-1.1258998179488053,K_g=0.7454563400871649,S_h=-0.7154747638630737,B_h=-0.319006903207824,E_h=0.08004860938070311,L_h=0.21316973999916178,A_h=-0.6998242344649235,K_h=0.103073580265757,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.331, MAE_g(kcal/mol): 0.23800000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.534, MAE_h(kcal/mol): 0.37)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.331, MAE_g(kcal/mol): 0.23800000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.534, MAE_h(kcal/mol): 0.37)"""), +) + +entry( + index = 953, + label = "C[CH]CC(O)OO <=> CCCC(O)O[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5753603756119053,B_g=1.2015208302538722,E_g=0.2097684071463553,L_g=-0.05291125114559662,A_g=0.3078939277663271,K_g=0.5113361490248118,S_h=-1.094957951630495,B_h=1.1803138131349735,E_h=-0.004610858543998375,L_h=0.11782979369829873,A_h=0.9069023632557187,K_h=0.12792383537570054,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.218, MAE_g(kcal/mol): 0.166, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.5429999999999999, MAE_h(kcal/mol): 0.429)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.218, MAE_g(kcal/mol): 0.166, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.5429999999999999, MAE_h(kcal/mol): 0.429)"""), +) + +entry( + index = 954, + label = "[CH2]CCC(O)OO <=> CCCC(O)O[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.22448796828522458,B_g=-4.2122428589339185,E_g=0.3707746027908392,L_g=0.3240062760647507,A_g=0.30135515857515616,K_g=-0.6785072604650073,S_h=0.33322066269401296,B_h=-8.61889681396542,E_h=0.13961591705722265,L_h=0.6636777424451208,A_h=1.1781586582670316,K_h=-2.6041821177235978,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.539, MAE_g(kcal/mol): 0.413, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.18, MAE_h(kcal/mol): 0.93)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.539, MAE_g(kcal/mol): 0.413, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.18, MAE_h(kcal/mol): 0.93)"""), +) + +entry( + index = 955, + label = "CC[CH]COO <=> CCCCO[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-1.0009814706542481,B_g=-0.09533994630086305,E_g=0.05284527701698615,L_g=0.2500346169749453,A_g=-0.60143481733051,K_g=-0.8727790778466368,S_h=-1.2577234573712581,B_h=0.006436142768888034,E_h=0.09453359584006843,L_h=0.2779416733771739,A_h=-0.015166719121673512,K_h=-1.315927299723161,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.23600000000000002, MAE_g(kcal/mol): 0.165, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.289, MAE_h(kcal/mol): 0.23199999999999998)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.23600000000000002, MAE_g(kcal/mol): 0.165, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.289, MAE_h(kcal/mol): 0.23199999999999998)"""), +) + +entry( + index = 956, + label = "C[CH]CCOO <=> CCCCO[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.23998455804995042,B_g=-0.8063724521708318,E_g=0.3902662925658656,L_g=0.028119639705529047,A_g=0.3753121567474925,K_g=0.2906013756116496,S_h=-0.3138169384238004,B_h=-2.453643817151975,E_h=0.16350588207294717,L_h=0.26273097150309344,A_h=1.116465517557508,K_h=-0.5660433625603601,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.214, MAE_g(kcal/mol): 0.17600000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.503, MAE_h(kcal/mol): 0.396)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.214, MAE_g(kcal/mol): 0.17600000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.503, MAE_h(kcal/mol): 0.396)"""), +) + +entry( + index = 957, + label = "[CH2]CCCOO <=> CCCCO[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.09377855859041528,B_g=-0.10190070686823754,E_g=0.13797389430069543,L_g=0.0017153273438722096,A_g=-0.035024931833424866,K_g=0.15507585452827602,S_h=-0.12614986436195239,B_h=-0.269071818308433,E_h=0.14797997047328332,L_h=0.02790705640222864,A_h=0.12516025243279533,K_h=-0.18096703477851808,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.045, MAE_g(kcal/mol): 0.033, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.046, MAE_h(kcal/mol): 0.033)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.045, MAE_g(kcal/mol): 0.033, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.046, MAE_h(kcal/mol): 0.033)"""), +) + +entry( + index = 958, + label = "C[CH]CCO <=> CCCC[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.05884159226180439,B_g=-0.38110321914774486,E_g=0.28862948221207,L_g=-0.004830772306033274,A_g=-0.06721297613659952,K_g=0.18313685056392912,S_h=-0.2643583333421517,B_h=-1.071859676158096,E_h=0.3729150967413121,L_h=0.10212795108900694,A_h=0.1087107030325849,K_h=-0.15487793214244464,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.133, MAE_g(kcal/mol): 0.10400000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.293, MAE_h(kcal/mol): 0.22399999999999998)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.133, MAE_g(kcal/mol): 0.10400000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.293, MAE_h(kcal/mol): 0.22399999999999998)"""), +) + +entry( + index = 959, + label = "[CH2]CCCO <=> CCCC[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.0718531565155359,B_g=0.01784233655976478,E_g=0.15483394939003764,L_g=-0.033016386140172785,A_g=-0.38825774687261355,K_g=0.21326503596271024,S_h=-0.029131243010889575,B_h=0.0440560569943247,E_h=0.3553659785309273,L_h=-0.04152704873092336,A_h=-0.8877112222888065,K_h=0.14506977835568816,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.09300000000000001, MAE_g(kcal/mol): 0.064, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.20199999999999999, MAE_h(kcal/mol): 0.146)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.09300000000000001, MAE_g(kcal/mol): 0.064, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.20199999999999999, MAE_h(kcal/mol): 0.146)"""), +) + +entry( + index = 960, + label = "C[CH]COO <=> CCCO[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-1.4153796333740767,B_g=-1.4735614843497766,E_g=0.2159259924833325,L_g=0.4448049055505205,A_g=-0.34148208968779065,K_g=-1.2761962133821894,S_h=-1.5938689731003348,B_h=-3.457858020108136,E_h=0.11881940562745576,L_h=0.6983581427180242,A_h=0.9181912697068435,K_h=-2.513042524277601,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.285, MAE_g(kcal/mol): 0.218, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.531, MAE_h(kcal/mol): 0.359)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.285, MAE_g(kcal/mol): 0.218, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.531, MAE_h(kcal/mol): 0.359)"""), +) + +entry( + index = 961, + label = "[CH2]CCOO <=> CCCO[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4277982412864883,B_g=-0.9779198474755219,E_g=0.39334508523435424,L_g=0.09900517566811137,A_g=0.2804047075119648,K_g=0.21304512220067534,S_h=-0.4798078460077419,B_h=-2.8796094437548394,E_h=0.1712395160378411,L_h=0.3641551985535887,A_h=1.126251679968061,K_h=-0.799599108300157,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.21899999999999997, MAE_g(kcal/mol): 0.174, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.525, MAE_h(kcal/mol): 0.392)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.21899999999999997, MAE_g(kcal/mol): 0.174, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.525, MAE_h(kcal/mol): 0.392)"""), +) + +entry( + index = 962, + label = "[CH2]OCOO <=> COCO[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3979779351545561,B_g=-1.8238254636014941,E_g=0.4871822874946455,L_g=0.15770015875522583,A_g=0.4208123141125131,K_g=0.07786413267782312,S_h=-0.24807005403410018,B_h=-4.428550035271444,E_h=0.35469157632735354,L_h=0.4132692720747161,A_h=1.416369245303234,K_h=-1.0415775511258905,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.314, MAE_g(kcal/mol): 0.24, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.705, MAE_h(kcal/mol): 0.511)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.314, MAE_g(kcal/mol): 0.24, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.705, MAE_h(kcal/mol): 0.511)"""), +) + +entry( + index = 963, + label = "[CH2]OC=O <=> CO[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.011032340395417416,B_g=0.11052132634000558,E_g=0.12388475261299292,L_g=-0.019433046105150547,A_g=-0.2714615478558789,K_g=0.04838102764767771,S_h=-0.12507228692798136,B_h=0.1645101549195732,E_h=0.18518937900958818,L_h=-7.330458734496623e-05,A_h=-0.15277409048564408,K_h=-0.1206886726047524,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.054000000000000006, MAE_g(kcal/mol): 0.037000000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.094, MAE_h(kcal/mol): 0.06)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.054000000000000006, MAE_g(kcal/mol): 0.037000000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.094, MAE_h(kcal/mol): 0.06)"""), +) + +entry( + index = 964, + label = "[CH2]CO <=> C[CH]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.8786507752929685,B_g=1.8921160171720648,E_g=-0.1236721693096925,L_g=-0.3116104703447169,A_g=-1.3425735172230562,K_g=0.6274652762967075,S_h=1.008165320214055,B_h=2.8787664410003724,E_h=0.3055921637236952,L_h=-0.49720302458470234,A_h=-2.6336432313775395,K_h=1.1570029543592744,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.317, MAE_g(kcal/mol): 0.258, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.594, MAE_h(kcal/mol): 0.475)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.317, MAE_g(kcal/mol): 0.258, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.594, MAE_h(kcal/mol): 0.475)"""), +) + +entry( + index = 965, + label = "C=[C]C <=> [CH2]C=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.16544845363758878,B_g=0.11879741425125225,E_g=-0.009962093420180911,L_g=-0.04762599039802455,A_g=0.06852512825007442,K_g=0.09912979346659781,S_h=0.2052675054833744,B_h=0.17022058227374606,E_h=-0.051291219765272865,L_h=-0.036879537893252504,A_h=-0.05651050638423445,K_h=0.17867993165335516,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.042, MAE_g(kcal/mol): 0.03, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.036000000000000004, MAE_h(kcal/mol): 0.032)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.042, MAE_g(kcal/mol): 0.03, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.036000000000000004, MAE_h(kcal/mol): 0.032)"""), +) + +entry( + index = 966, + label = "[CH]=CC <=> [CH2]C=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.5704489682597926,B_g=0.5462584544359538,E_g=0.47172235002359214,L_g=-0.33304473168438503,A_g=3.233934497145468,K_g=1.4302971168987775,S_h=0.5156464587606959,B_h=0.5444185092935951,E_h=0.3531228581581713,L_h=-0.18994684672827644,A_h=5.091934559367185,K_h=1.5864065661086175,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.381, MAE_g(kcal/mol): 0.284, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.47700000000000004, MAE_h(kcal/mol): 0.37)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.381, MAE_g(kcal/mol): 0.284, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.47700000000000004, MAE_h(kcal/mol): 0.37)"""), +) + +entry( + index = 967, + label = "CCC[CH]O <=> [CH2]CCCO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.7904287044233017,B_g=-1.6958723063908556,E_g=0.01679408096073176,L_g=-0.024960211990960997,A_g=0.3748283464710158,K_g=-0.07504923652377642,S_h=1.2949328659075627,B_h=-2.334025391522459,E_h=0.10859341569283297,L_h=-0.08262893085524592,A_h=0.3688613530611355,K_h=-0.3388064722496994,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.271, MAE_g(kcal/mol): 0.18899999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.483, MAE_h(kcal/mol): 0.35100000000000003)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.271, MAE_g(kcal/mol): 0.18899999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.483, MAE_h(kcal/mol): 0.35100000000000003)"""), +) + +entry( + index = 968, + label = "CCO[O] <=> [CH2]COO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.2167689952377996,B_g=0.02652159970140878,E_g=0.05828447739798264,L_g=-0.06560027521501027,A_g=0.11482430561715509,K_g=0.13376621098709437,S_h=0.22818251948741086,B_h=0.0050213642331301865,E_h=0.07450678257742366,L_h=-0.026096433094807976,A_h=-0.06505049080992302,K_h=0.03574331678940553,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.055999999999999994, MAE_g(kcal/mol): 0.038, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.07400000000000001, MAE_h(kcal/mol): 0.055)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.055999999999999994, MAE_g(kcal/mol): 0.038, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.07400000000000001, MAE_h(kcal/mol): 0.055)"""), +) + +entry( + index = 969, + label = "C#C[C]=C <=> [CH]=CC#C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.1658149765743136,B_g=0.05862900895850398,E_g=-0.07973339965511976,L_g=-0.02086981601711188,A_g=4.398275240697973e-05,K_g=-0.10287565787992561,S_h=0.13394947245545677,B_h=0.2422056870465029,E_h=-0.01002073709005688,L_h=-0.04014159203010351,A_h=-0.17966221312377773,K_h=-0.013011564253731503,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.034, MAE_g(kcal/mol): 0.024, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.039, MAE_h(kcal/mol): 0.028999999999999998)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.034, MAE_g(kcal/mol): 0.024, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.039, MAE_h(kcal/mol): 0.028999999999999998)"""), +) + +entry( + index = 970, + label = "C=[C]C=C <=> [CH]=CC=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.16444418079096274,B_g=0.12777722620101062,E_g=-0.035999882845112914,L_g=-0.047985182876014894,A_g=0.030084202646374136,K_g=0.004691493590077839,S_h=0.18511607442224323,B_h=0.21514163339874137,E_h=-0.028104978788060047,L_h=-0.04223077276943504,A_h=-0.25178659661249,K_h=0.03555272486230862,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.042, MAE_g(kcal/mol): 0.028999999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.038, MAE_h(kcal/mol): 0.028999999999999998)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.042, MAE_g(kcal/mol): 0.028999999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.038, MAE_h(kcal/mol): 0.028999999999999998)"""), +) + +entry( + index = 971, + label = "O=[C]OCO <=> [O]COC=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6060456758745082,B_g=-1.054779707306719,E_g=0.3181345786184189,L_g=0.16522120941681936,A_g=0.41975672805474556,K_g=-0.1208646036143803,S_h=-0.7348638272158174,B_h=-2.7349575015470173,E_h=0.15369039782745617,L_h=0.431954611388948,A_h=1.0271512083364012,K_h=-0.6832207454312886,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.23399999999999999, MAE_g(kcal/mol): 0.17800000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.542, MAE_h(kcal/mol): 0.401)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.23399999999999999, MAE_g(kcal/mol): 0.17800000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.542, MAE_h(kcal/mol): 0.401)"""), +) + +entry( + index = 972, + label = "[O]OCO <=> [O]COO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.8781742954752262,B_g=-2.058590735032483,E_g=0.22904018315934696,L_g=0.33645339499592597,A_g=0.2664181922465452,K_g=-0.8839946797104167,S_h=-0.7276579862798073,B_h=-4.623862777793372,E_h=0.0909196796839616,L_h=0.5468228997585101,A_h=1.4127919814407996,K_h=-1.7631072739036586,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.264, MAE_g(kcal/mol): 0.204, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6579999999999999, MAE_h(kcal/mol): 0.491)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.264, MAE_g(kcal/mol): 0.204, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6579999999999999, MAE_h(kcal/mol): 0.491)"""), +) + +entry( + index = 973, + label = "O=[C]COO <=> [O]OCC=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4288538273442559,B_g=-0.589141638032759,E_g=0.4085557871084347,L_g=0.0570602907893217,A_g=0.4448049055505205,K_g=0.2916496312106826,S_h=-0.5019311704684527,B_h=-2.1394823471676534,E_h=0.21060407944208795,L_h=0.26764970931394066,A_h=1.099004364851937,K_h=-0.16058835949661748,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.21600000000000003, MAE_g(kcal/mol): 0.177, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.513, MAE_h(kcal/mol): 0.414)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.21600000000000003, MAE_g(kcal/mol): 0.177, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.513, MAE_h(kcal/mol): 0.414)"""), +) + +entry( + index = 974, + label = "OCC[CH]COO <=> [O]OCCCCO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.7705338394178779,B_g=1.2079423121052915,E_g=0.9412309015093663,L_g=-0.5850732334351134,A_g=-4.608410170781053,K_g=2.669994976241908,S_h=-1.1159963681985003,B_h=1.61702589224261,E_h=0.8625457574532795,L_h=-0.5296476349435845,A_h=-3.877607417704147,K_h=2.818114225431147,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 1.301, MAE_g(kcal/mol): 1.081, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.291, MAE_h(kcal/mol): 1.072)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 1.301, MAE_g(kcal/mol): 1.081, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.291, MAE_h(kcal/mol): 1.072)"""), +) + +entry( + index = 975, + label = "OC[CH]CCOO <=> [O]OCCCCO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.5559713122591619,B_g=0.6686258020909059,E_g=0.03572132541320204,L_g=-0.20621313466012448,A_g=0.40570423866071553,K_g=0.5439127076409148,S_h=0.5179775446382658,B_h=1.3331612082079627,E_h=-0.03446781696960312,L_h=-0.21232673724469467,A_h=0.42795951137864735,K_h=1.0109215726982257,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.128, MAE_g(kcal/mol): 0.09699999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.242, MAE_h(kcal/mol): 0.2)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.128, MAE_g(kcal/mol): 0.09699999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.242, MAE_h(kcal/mol): 0.2)"""), +) + +entry( + index = 976, + label = "O[CH]CCCOO <=> [O]OCCCCO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.1992638597798217,B_g=0.08100889947492217,E_g=0.18191266395526817,L_g=-0.10116766099478788,A_g=0.0633864766771923,K_g=0.41453744143578397,S_h=0.2651426924267428,B_h=0.04899678618137542,E_h=0.2100836168719387,L_h=-0.10722995036821659,A_h=0.1664673874016838,K_h=0.43002670074177535,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.055999999999999994, MAE_g(kcal/mol): 0.048, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.067, MAE_h(kcal/mol): 0.053)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.055999999999999994, MAE_g(kcal/mol): 0.048, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.067, MAE_h(kcal/mol): 0.053)"""), +) + +entry( + index = 977, + label = "C=CC + C#C[CH2] <=> C#CC + [CH2]C=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.13919075045062185,B_g=-0.16827801070910445,E_g=-0.17870192302955867,L_g=0.04785323461879394,A_g=0.3406244260158545,K_g=0.1744649178810196,S_h=0.238694397312679,B_h=-0.1950341850900171,E_h=0.055887417391802245,L_h=0.09620494043153366,A_h=0.28107910971553846,K_h=-0.8763123589566643,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08, MAE_g(kcal/mol): 0.052000000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.21, MAE_h(kcal/mol): 0.134)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08, MAE_g(kcal/mol): 0.052000000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.21, MAE_h(kcal/mol): 0.134)"""), +) + +entry( + index = 978, + label = "C + C#C[CH2] <=> C#CC + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.10629165165020102,B_g=-0.1614606840860226,E_g=-0.12215476435165172,L_g=0.057485457395922514,A_g=0.21752403248745278,K_g=0.5657281528347768,S_h=0.18176605478057822,B_h=-0.1797061958761847,E_h=0.12552677536952017,L_h=0.14147785357578482,A_h=0.13136182052217946,K_h=-0.5479664513210915,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.052000000000000005, MAE_g(kcal/mol): 0.040999999999999995, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.326, MAE_h(kcal/mol): 0.20600000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.052000000000000005, MAE_g(kcal/mol): 0.040999999999999995, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.326, MAE_h(kcal/mol): 0.20600000000000002)"""), +) + +entry( + index = 979, + label = "C=C=C + C#C[CH2] <=> C#CC + [CH]=C=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.010805096174648022,B_g=-0.14227687357784494,E_g=-0.21477511046201656,L_g=0.09487812740058978,A_g=0.2726050994184604,K_g=0.14919682662320974,S_h=0.12241133040735909,B_h=-0.13315778291213115,E_h=0.0014807526643683176,L_h=0.08625017747008724,A_h=0.2888933787265119,K_h=-0.6989592403342529,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.061, MAE_g(kcal/mol): 0.040999999999999995, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.109, MAE_h(kcal/mol): 0.078)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.061, MAE_g(kcal/mol): 0.040999999999999995, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.109, MAE_h(kcal/mol): 0.078)"""), +) + +entry( + index = 980, + label = "C=C + C#C[CH2] <=> C#CC + [CH]=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.01753445729291592,B_g=-0.11577726525263965,E_g=-0.15071423158125055,L_g=0.08402171801480028,A_g=0.29995504095686726,K_g=0.4608806015552716,S_h=0.08734974628026174,B_h=-0.1004785978737452,E_h=0.0735611534006736,L_h=0.15347781452415576,A_h=0.26136017571974257,K_h=-0.551323801421491,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.061, MAE_g(kcal/mol): 0.042, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.23600000000000002, MAE_h(kcal/mol): 0.15)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.061, MAE_g(kcal/mol): 0.042, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.23600000000000002, MAE_h(kcal/mol): 0.15)"""), +) + +entry( + index = 981, + label = "[H][H] + C#C[CH2] <=> C#CC + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.04956856196266616,B_g=-0.004193022396132068,E_g=-0.07250556734290609,L_g=0.09228314500857798,A_g=0.12076197719209734,K_g=1.2386642646615669,S_h=0.036960172939331966,B_h=0.053175147660038495,E_h=0.15025241268097725,L_h=0.13959392568101917,A_h=0.09761971896729152,K_h=0.1803219544098824,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.035, MAE_g(kcal/mol): 0.027999999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.22, MAE_h(kcal/mol): 0.141)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.035, MAE_g(kcal/mol): 0.027999999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.22, MAE_h(kcal/mol): 0.141)"""), +) + +entry( + index = 982, + label = "O + C#C[CH2] <=> C#CC + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.1057198758689103,B_g=-2.79011187306537,E_g=0.07436750386146823,L_g=0.22671642774051154,A_g=-0.13145711648572792,K_g=-0.12355488196994056,S_h=1.2606556408650564,B_h=-6.200365894151686,E_h=0.28022877650233685,L_h=0.2554078432273313,A_h=-0.004757467718688308,K_h=-1.8692962991315767,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.34600000000000003, MAE_g(kcal/mol): 0.271, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.831, MAE_h(kcal/mol): 0.69)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.34600000000000003, MAE_g(kcal/mol): 0.271, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.831, MAE_h(kcal/mol): 0.69)"""), +) + +entry( + index = 983, + label = "[OH] + C#C[CH2] <=> C#CC + [O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.1471589590950197,B_g=-2.783250563689881,E_g=0.24943351935871652,L_g=0.26141881938961853,A_g=0.71276249413131,K_g=-0.12836366289977033,S_h=0.5441985955315602,B_h=-5.7556636150234475,E_h=0.2507530019309259,L_h=0.3975087857955483,A_h=1.6766225217540673,K_h=-1.9614401654241993,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.34600000000000003, MAE_g(kcal/mol): 0.26899999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8109999999999999, MAE_h(kcal/mol): 0.633)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.34600000000000003, MAE_g(kcal/mol): 0.26899999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8109999999999999, MAE_h(kcal/mol): 0.633)"""), +) + +entry( + index = 984, + label = "[H][H] + C#C[C]=C <=> C#CC=C + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.16700251088930204,B_g=-0.04206217221854161,E_g=-0.10958302762199001,L_g=0.1159312048860641,A_g=0.16549243638999572,K_g=1.0188018158378096,S_h=-0.028867346496447698,B_h=-0.0438361432322898,E_h=0.06690509686975067,L_h=0.11728733975194595,A_h=0.23589416207610128,K_h=-0.01513006682800103,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.039, MAE_g(kcal/mol): 0.03, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.102, MAE_h(kcal/mol): 0.068)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.039, MAE_g(kcal/mol): 0.03, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.102, MAE_h(kcal/mol): 0.068)"""), +) + +entry( + index = 985, + label = "[H][H] + [CH]=CC#C <=> C#CC=C + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.23094610243031607,B_g=-0.07321662184015226,E_g=-0.08247499122182149,L_g=0.13080470565835772,A_g=0.1471589590950197,K_g=1.1042383123883677,S_h=-0.08649208260832565,B_h=-0.12446385885301814,E_h=0.0663919647583359,L_h=0.14575884147673085,A_h=0.28190012109380214,K_h=0.06352575539314773,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.04, MAE_g(kcal/mol): 0.033, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.114, MAE_h(kcal/mol): 0.075)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.04, MAE_g(kcal/mol): 0.033, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.114, MAE_h(kcal/mol): 0.075)"""), +) + +entry( + index = 986, + label = "O + C#C[C]=C <=> C#CC=C + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.2902201917574558,B_g=-1.971446241596787,E_g=-0.21525159027975882,L_g=0.28759588753050597,A_g=-0.4361256424088765,K_g=-0.3342322659993735,S_h=0.24705845072873966,B_h=-4.444163912375922,E_h=-0.06225758603207981,L_h=0.29068934111646355,A_h=-0.44585316114955353,K_h=-1.8325120572018725,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.276, MAE_g(kcal/mol): 0.214, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6679999999999999, MAE_h(kcal/mol): 0.539)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.276, MAE_g(kcal/mol): 0.214, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6679999999999999, MAE_h(kcal/mol): 0.539)"""), +) + +entry( + index = 987, + label = "O + [CH]=CC#C <=> C#CC=C + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.22733951673294375,B_g=-3.5578674686228733,E_g=-0.10465695935240828,L_g=0.4153364614378441,A_g=-0.3545376366939291,K_g=-0.3565755042221192,S_h=0.8800362319937886,B_h=-8.316442086580091,E_h=-0.17052846154059495,L_h=0.6158171773675922,A_h=0.12820972326634592,K_h=-2.570615947178337,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.42200000000000004, MAE_g(kcal/mol): 0.327, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.103, MAE_h(kcal/mol): 0.86)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.42200000000000004, MAE_g(kcal/mol): 0.327, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.103, MAE_h(kcal/mol): 0.86)"""), +) + +entry( + index = 988, + label = "C#CC + [C]=O <=> C#C[CH2] + [CH]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.6709348965922723,B_g=0.6424194121150806,E_g=0.005204625701492602,L_g=-0.13598000952491235,A_g=0.09207056170527757,K_g=1.614269639758439,S_h=0.8440803319010826,B_h=0.9851036970353285,E_h=0.22914280958162994,L_h=-0.12980776327046617,A_h=-0.3111413209857091,K_h=1.078574376358895,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.13699999999999998, MAE_g(kcal/mol): 0.10800000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.2, MAE_h(kcal/mol): 0.14400000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.13699999999999998, MAE_g(kcal/mol): 0.10800000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.2, MAE_h(kcal/mol): 0.14400000000000002)"""), +) + +entry( + index = 989, + label = "C#CC + [O][O] <=> C#C[CH2] + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.2434738564075708,B_g=0.4239864027445501,E_g=-0.20107448308724232,L_g=0.025546648689720727,A_g=0.06085013795505646,K_g=0.9530476009893749,S_h=0.288644143129539,B_h=0.8135416408131696,E_h=0.03130105879630058,L_h=0.11612912727189549,A_h=-0.19839886564915107,K_h=-0.05220752710708495,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.063, MAE_g(kcal/mol): 0.049, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.377, MAE_h(kcal/mol): 0.226)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.063, MAE_g(kcal/mol): 0.049, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.377, MAE_h(kcal/mol): 0.226)"""), +) + +entry( + index = 990, + label = "CC(=O)OO + [CH3] <=> C + CC(=O)O[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.0190885145446292,B_g=0.03683555514084553,E_g=0.12436123243073519,L_g=-0.029988906682825684,A_g=-0.0831420629666607,K_g=0.8850356048507151,S_h=0.2677450052774891,B_h=-0.4874608449265564,E_h=0.1745382224683646,L_h=-0.032957742470296814,A_h=0.27371932914610386,K_h=-0.08406570076720725,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.294, MAE_g(kcal/mol): 0.226, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.326, MAE_h(kcal/mol): 0.243)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.294, MAE_g(kcal/mol): 0.226, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.326, MAE_h(kcal/mol): 0.243)"""), +) + +entry( + index = 991, + label = "CC(C)OO + [CH3] <=> C + CC(C)O[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.353811921279214,B_g=-2.812293841195957,E_g=0.05506640601353863,L_g=0.3675931837000676,A_g=0.3495382638370024,K_g=-0.4684163131343342,S_h=0.15349247544162478,B_h=-5.542941033007089,E_h=0.1306361051074643,L_h=0.5696572787164671,A_h=1.2185274945179045,K_h=-2.4755105755569784,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.311, MAE_g(kcal/mol): 0.23, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7240000000000001, MAE_h(kcal/mol): 0.55)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.311, MAE_g(kcal/mol): 0.23, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7240000000000001, MAE_h(kcal/mol): 0.55)"""), +) + +entry( + index = 992, + label = "CCC(C)OO + [CH3] <=> C + CCC(C)O[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.26025327645083357,B_g=-2.809376318619627,E_g=0.049348648200631264,L_g=0.351612783658865,A_g=0.5224344635488397,K_g=-0.37410263105630065,S_h=0.26764237885520614,B_h=-5.498005320964626,E_h=0.1193471986563395,L_h=0.5649657851263892,A_h=1.3042278875829045,K_h=-2.3446912089811516,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.314, MAE_g(kcal/mol): 0.23, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.713, MAE_h(kcal/mol): 0.5379999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.314, MAE_g(kcal/mol): 0.23, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.713, MAE_h(kcal/mol): 0.5379999999999999)"""), +) + +entry( + index = 993, + label = "CCCCOO + [CH3] <=> C + CCCCO[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.1610428479381563,B_g=-2.8820798083483643,E_g=0.364602356536393,L_g=0.2426015318181657,A_g=0.2920967891934869,K_g=-0.08882316848589557,S_h=0.455851906863407,B_h=-5.694124413947349,E_h=0.43278295322594607,L_h=0.44626366683868535,A_h=1.0640673985233262,K_h=-2.0782070426059955,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.375, MAE_g(kcal/mol): 0.294, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.775, MAE_h(kcal/mol): 0.612)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.375, MAE_g(kcal/mol): 0.294, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.775, MAE_h(kcal/mol): 0.612)"""), +) + +entry( + index = 994, + label = "CCOO + [CH3] <=> C + CCO[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.26899118326235355,B_g=-2.751436372782166,E_g=0.01797428481698572,L_g=0.3340416740722766,A_g=0.2421763652115649,K_g=-0.33688589206126124,S_h=0.26474684765508,B_h=-5.455752556818987,E_h=0.09379321950788429,L_h=0.5291491637496386,A_h=1.1216848041764695,K_h=-2.3427632983339786,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.335, MAE_g(kcal/mol): 0.266, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.738, MAE_h(kcal/mol): 0.5760000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.335, MAE_g(kcal/mol): 0.266, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.738, MAE_h(kcal/mol): 0.5760000000000001)"""), +) + +entry( + index = 995, + label = "COO + [CH3] <=> C + CO[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.2507896542245984,B_g=-2.780421006618365,E_g=0.14894026056750237,L_g=0.30960192465146485,A_g=0.29391474295964204,K_g=-0.3238010232201848,S_h=0.3486146260364559,B_h=-5.611803362358952,E_h=0.19563528270624586,L_h=0.49089149961430084,A_h=1.2436343156835554,K_h=-2.365385093988636,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.315, MAE_g(kcal/mol): 0.249, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.743, MAE_h(kcal/mol): 0.5820000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.315, MAE_g(kcal/mol): 0.249, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.743, MAE_h(kcal/mol): 0.5820000000000001)"""), +) + +entry( + index = 996, + label = "[CH3] + [CH3] <=> C + [CH2]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.13090733208064068,B_g=-0.10308091072449149,E_g=-0.14866903359432598,L_g=0.11882673608619024,A_g=0.2056633502550372,K_g=0.7417178061325718,S_h=0.014822187561152169,B_h=-0.1336562541060769,E_h=0.0017739710137481823,L_h=0.12206679884683776,A_h=0.33522187792853053,K_h=-0.23412019106235313,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.040999999999999995, MAE_g(kcal/mol): 0.032, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.099, MAE_h(kcal/mol): 0.069)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.040999999999999995, MAE_g(kcal/mol): 0.032, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.099, MAE_h(kcal/mol): 0.069)"""), +) + +entry( + index = 997, + label = "[H][H] + [CH3] <=> C + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.139989770452682,B_g=-0.022343238222745705,E_g=-0.06453735869850825,L_g=0.11834292580971346,A_g=0.1254461403234407,K_g=1.341180730063502,S_h=-0.023486789785327176,B_h=0.01969694261959242,E_h=0.09364661033319435,L_h=0.1523196020441053,A_h=0.2031050201566979,K_h=0.2874126260621436,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.035, MAE_g(kcal/mol): 0.027999999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.163, MAE_h(kcal/mol): 0.105)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.035, MAE_g(kcal/mol): 0.027999999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.163, MAE_h(kcal/mol): 0.105)"""), +) + +entry( + index = 998, + label = "O + [CH3] <=> C + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.27720129704498975,B_g=-1.8428553344762473,E_g=-0.049502587834055686,L_g=0.23994057529754342,A_g=-0.7810823695368185,K_g=0.361296319647135,S_h=0.28435582476985843,B_h=-4.368374299519961,E_h=0.08537785288068216,L_h=0.2909678985483744,A_h=-0.7980597119659127,K_h=-1.2092178119250936,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.294, MAE_g(kcal/mol): 0.239, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.645, MAE_h(kcal/mol): 0.5379999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.294, MAE_g(kcal/mol): 0.239, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.645, MAE_h(kcal/mol): 0.5379999999999999)"""), +) + +entry( + index = 999, + label = "OO + [CH3] <=> C + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5348009474339356,B_g=-1.843023935027141,E_g=0.08263626131398041,L_g=0.2740491997891562,A_g=-0.10514076962888505,K_g=0.036036535138785394,S_h=0.0809649167225152,B_h=-4.555528241470395,E_h=0.05843841703140707,L_h=0.4216186645733077,A_h=0.8418225506108576,K_h=-1.894659686352935,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.249, MAE_g(kcal/mol): 0.192, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.613, MAE_h(kcal/mol): 0.49)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.249, MAE_g(kcal/mol): 0.192, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.613, MAE_h(kcal/mol): 0.49)"""), +) + +entry( + index = 1000, + label = "[OH] + [CH3] <=> C + [O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.14762077799529297,B_g=-3.0041905899476093,E_g=0.2509362633992883,L_g=0.27825688310275726,A_g=0.6083987531282816,K_g=0.040251548911120955,S_h=0.5878441468367531,B_h=-6.129546332317713,E_h=0.23659055565587847,L_h=0.4303932236785002,A_h=1.583474382614819,K_h=-1.890554629461617,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.359, MAE_g(kcal/mol): 0.284, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.83, MAE_h(kcal/mol): 0.657)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.359, MAE_g(kcal/mol): 0.284, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.83, MAE_h(kcal/mol): 0.657)"""), +) + +entry( + index = 1001, + label = "CCOO + [CH]1CO1 <=> C1CO1 + CCO[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4972176855021713,B_g=-2.813217478996503,E_g=-0.03704813844414592,L_g=0.4026034546160234,A_g=0.6255666874844726,K_g=-1.0096314119609542,S_h=0.10000211805600293,B_h=-5.634425158013607,E_h=-0.038763465788018134,L_h=0.5467422647124306,A_h=1.7265502761947238,K_h=-2.882878828350425,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.314, MAE_g(kcal/mol): 0.24100000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.775, MAE_h(kcal/mol): 0.611)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.314, MAE_g(kcal/mol): 0.24100000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.775, MAE_h(kcal/mol): 0.611)"""), +) + +entry( + index = 1002, + label = "COO + [CH]1CO1 <=> C1CO1 + CO[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.23442807032920196,B_g=-2.7546617746253443,E_g=0.12676562289565008,L_g=0.3070142727181875,A_g=0.46708216964465576,K_g=-0.555648772074844,S_h=0.37899937749094437,B_h=-5.576001401899669,E_h=0.15105876314177188,L_h=0.4742953410394004,A_h=1.4773000183043699,K_h=-2.47512206124405,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.322, MAE_g(kcal/mol): 0.256, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.764, MAE_h(kcal/mol): 0.603)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.322, MAE_g(kcal/mol): 0.256, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.764, MAE_h(kcal/mol): 0.603)"""), +) + +entry( + index = 1003, + label = "CO + [CH]1CO1 <=> C1CO1 + C[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.11279376854769953,B_g=-2.1377523589063117,E_g=-0.03712877349022539,L_g=0.25945425644877346,A_g=0.4445043567424062,K_g=-0.187740378649193,S_h=0.6068080435828959,B_h=-4.730564935132705,E_h=-0.06022704896262424,L_h=0.39838111038495344,A_h=1.3195045635855955,K_h=-1.892636479742214,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.255, MAE_g(kcal/mol): 0.19699999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.636, MAE_h(kcal/mol): 0.49200000000000005)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.255, MAE_g(kcal/mol): 0.19699999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.636, MAE_h(kcal/mol): 0.49200000000000005)"""), +) + +entry( + index = 1004, + label = "C + [CH]1CO1 <=> C1CO1 + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.015181380039142503,B_g=-0.16437087620361776,E_g=-0.1308633493282337,L_g=0.07194845247908435,A_g=0.3190435555014965,K_g=0.552416039772931,S_h=0.15048698736048116,B_h=-0.2828017675181452,E_h=0.006634065154719444,L_h=0.11325558744797282,A_h=0.351554139988989,K_h=-0.49583955926008605,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.06, MAE_g(kcal/mol): 0.042, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.157, MAE_h(kcal/mol): 0.107)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.06, MAE_g(kcal/mol): 0.042, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.157, MAE_h(kcal/mol): 0.107)"""), +) + +entry( + index = 1005, + label = "[H][H] + [CH]1CO1 <=> C1CO1 + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.05378357573500172,B_g=0.03324363036094218,E_g=-0.07908831928648406,L_g=0.09536926813580104,A_g=0.11243457606970918,K_g=1.2712408232776697,S_h=0.06396558291721753,B_h=0.08327401122388163,E_h=0.12944124033374135,L_h=0.11518349809514541,A_h=0.17115888099176163,K_h=0.25441090083943974,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.032, MAE_g(kcal/mol): 0.026000000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.171, MAE_h(kcal/mol): 0.11)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.032, MAE_g(kcal/mol): 0.026000000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.171, MAE_h(kcal/mol): 0.11)"""), +) + +entry( + index = 1006, + label = "O + [CH]1CO1 <=> C1CO1 + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.2448079998972492,B_g=-1.733829421718079,E_g=0.2585232881894924,L_g=0.1685419072235463,A_g=-0.32816997662594477,K_g=0.35474288953849503,S_h=0.23311591821572708,B_h=-4.223187233824521,E_h=0.4969537889877295,L_h=0.21995774478730565,A_h=-0.029483105030145413,K_h=-1.1982954284106937,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.293, MAE_g(kcal/mol): 0.22399999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6409999999999999, MAE_h(kcal/mol): 0.514)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.293, MAE_g(kcal/mol): 0.22399999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6409999999999999, MAE_h(kcal/mol): 0.514)"""), +) + +entry( + index = 1007, + label = "OO + [CH]1CO1 <=> C1CO1 + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.04039815808581088,B_g=-3.2101618194694947,E_g=0.14270937064318023,L_g=0.257233127452221,A_g=0.11629039736405442,K_g=-0.4835976931734767,S_h=0.9577977382493287,B_h=-6.282459701519312,E_h=0.12542414894723722,L_h=0.33757495518230396,A_h=0.9517281184171655,K_h=-2.3953959920476646,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.39299999999999996, MAE_g(kcal/mol): 0.32799999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.9, MAE_h(kcal/mol): 0.742)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.39299999999999996, MAE_g(kcal/mol): 0.32799999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.9, MAE_h(kcal/mol): 0.742)"""), +) + +entry( + index = 1008, + label = "C=CCO + [CH2]C(=C)C <=> C=C(C)C + C=[C]CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-1.0585548935549847,B_g=-1.2177358049745788,E_g=2.7159349611309986,L_g=-0.34153340289893214,A_g=-0.9000923670913711,K_g=0.5366995362461702,S_h=-0.7265510870108981,B_h=-3.4295624493929795,E_h=2.705496387893075,L_h=-0.12416331004490379,A_h=0.06619404237250451,K_h=-1.2554143628698915,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 1.175, MAE_g(kcal/mol): 0.653, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.3630000000000002, MAE_h(kcal/mol): 0.7929999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 1.175, MAE_g(kcal/mol): 0.653, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.3630000000000002, MAE_h(kcal/mol): 0.7929999999999999)"""), +) + +entry( + index = 1009, + label = "C=CC + [CH2]C(=C)C <=> C=C(C)C + C=[C]C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.03437252100605466,B_g=-0.1298224241879352,E_g=-0.20895472622682623,L_g=0.07834794295429989,A_g=0.4266913420175794,K_g=-0.056869698862224795,S_h=0.08402171801480028,B_h=-0.12640643041765975,E_h=-0.026309016398108377,L_h=0.09127154170321744,A_h=0.4333693899247058,K_h=-1.0622567752159056,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.096, MAE_g(kcal/mol): 0.063, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.09300000000000001, MAE_h(kcal/mol): 0.064)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.096, MAE_g(kcal/mol): 0.063, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.09300000000000001, MAE_h(kcal/mol): 0.064)"""), +) + +entry( + index = 1010, + label = "COO + [CH2]C(=C)C <=> C=C(C)C + CO[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.0003445315605213413,B_g=-2.9036973311563954,E_g=0.12691956252907452,L_g=0.2228679369049008,A_g=0.22047820735745488,K_g=-0.4571054153070058,S_h=0.6677534775015007,B_h=-5.860877689239676,E_h=0.09565515602644643,L_h=0.421933874298891,A_h=1.185723691681032,K_h=-2.5024353504887844,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.465, MAE_g(kcal/mol): 0.366, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7929999999999999, MAE_h(kcal/mol): 0.615)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.465, MAE_g(kcal/mol): 0.366, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7929999999999999, MAE_h(kcal/mol): 0.615)"""), +) + +entry( + index = 1011, + label = "C=CC + [CH2]C(=C)C <=> C=C(C)C + [CH2]C=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.07287209027963092,B_g=-0.1297784414355282,E_g=-0.2513321081709512,L_g=0.05630525353966856,A_g=0.5500629625191575,K_g=-0.10676080100920882,S_h=0.15896832811629374,B_h=-0.09952563823826063,E_h=-0.09103696702371356,L_h=0.14177107192516467,A_h=0.3525437519181461,K_h=-1.3310646970098967,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.128, MAE_g(kcal/mol): 0.083, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.19699999999999998, MAE_h(kcal/mol): 0.11900000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.128, MAE_g(kcal/mol): 0.083, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.19699999999999998, MAE_h(kcal/mol): 0.11900000000000001)"""), +) + +entry( + index = 1012, + label = "C + [CH2]C(=C)C <=> C=C(C)C + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.0051972952427581055,B_g=-0.08063504607946284,E_g=-0.16379176996359252,L_g=0.07476334863313104,A_g=0.2746283060291815,K_g=0.3814110984145938,S_h=0.062118307316124374,B_h=-0.020884476934580874,E_h=0.020283379318352154,L_h=0.16904770887622658,A_h=0.13493908438461383,K_h=-0.8025019699590176,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.051, MAE_g(kcal/mol): 0.036000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.299, MAE_h(kcal/mol): 0.184)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.051, MAE_g(kcal/mol): 0.036000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.299, MAE_h(kcal/mol): 0.184)"""), +) + +entry( + index = 1013, + label = "C=CC + [CH2]C(=C)C <=> C=C(C)C + [CH]=CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.08422697085936619,B_g=-0.13292320823262724,E_g=-0.21668102973298567,L_g=0.10333747678019889,A_g=0.40036766470200197,K_g=0.07144265082640408,S_h=0.01139153287340775,B_h=-0.08561242756018606,E_h=-0.015797138572840222,L_h=0.1354448860372941,A_h=0.40579953462426405,K_h=-0.872177980230408,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08199999999999999, MAE_g(kcal/mol): 0.057, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.134, MAE_h(kcal/mol): 0.085)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08199999999999999, MAE_g(kcal/mol): 0.057, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.134, MAE_h(kcal/mol): 0.085)"""), +) + +entry( + index = 1014, + label = "[H][H] + [CH2]C(=C)C <=> C=C(C)C + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.05354900105549783,B_g=0.009163073418120778,E_g=-0.07317263908774528,L_g=0.0904945130773608,A_g=0.1356428084231255,K_g=1.2092691251362353,S_h=0.05166507316073219,B_h=0.07893437965305962,E_h=0.13291587777389277,L_h=0.12505029555177788,A_h=0.12016087957586864,K_h=0.149761271945766,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.035, MAE_g(kcal/mol): 0.027999999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.19, MAE_h(kcal/mol): 0.122)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.035, MAE_g(kcal/mol): 0.027999999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.19, MAE_h(kcal/mol): 0.122)"""), +) + +entry( + index = 1015, + label = "O + [CH2]C(=C)C <=> C=C(C)C + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.01109098406529339,B_g=-2.6918470737294427,E_g=0.35204528072420027,L_g=0.15292069966033403,A_g=0.15119804185772734,K_g=0.04473045919789839,S_h=0.8823233351189514,B_h=-6.210291335278193,E_h=0.5695913045878565,L_h=0.24468338209876278,A_h=0.5483036524228784,K_h=-1.774124953381607,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.39299999999999996, MAE_g(kcal/mol): 0.311, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.847, MAE_h(kcal/mol): 0.672)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.39299999999999996, MAE_g(kcal/mol): 0.311, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.847, MAE_h(kcal/mol): 0.672)"""), +) + +entry( + index = 1016, + label = "O=COO + [CH2]C(=C)C <=> C=C(C)C + [O]OC=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.10836617147206355,B_g=0.7126671981677616,E_g=1.067798602019185,L_g=-0.2260420255369378,A_g=-1.3723351796851126,K_g=0.9568521090725786,S_h=0.3964971824901878,B_h=-0.12098922141286675,E_h=1.0639574416423088,L_h=-0.13961591705722265,A_h=-1.1313096964948637,K_h=-0.28915727524095375,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.8440000000000001, MAE_g(kcal/mol): 0.578, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.878, MAE_h(kcal/mol): 0.5770000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.8440000000000001, MAE_g(kcal/mol): 0.578, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.878, MAE_h(kcal/mol): 0.5770000000000001)"""), +) + +entry( + index = 1017, + label = "OO + [CH2]C(=C)C <=> C=C(C)C + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.02287103125162946,B_g=-2.9207992913839753,E_g=0.22630592205137973,L_g=0.1858124680020204,A_g=0.24233763530372382,K_g=-0.39084539880589086,S_h=0.9624745709219376,B_h=-6.080952721366735,E_h=0.12791650491696605,L_h=0.3112952606191336,A_h=1.073171828271571,K_h=-2.370223196753403,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.38299999999999995, MAE_g(kcal/mol): 0.311, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.856, MAE_h(kcal/mol): 0.708)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.38299999999999995, MAE_g(kcal/mol): 0.311, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.856, MAE_h(kcal/mol): 0.708)"""), +) + +entry( + index = 1018, + label = "[O]O + [CH2]C(=C)C <=> C=C(C)C + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6447138456989778,B_g=-4.988237890108996,E_g=0.27185006216880725,L_g=0.5572907948313711,A_g=0.8798529705254262,K_g=-1.86662801215222,S_h=-0.18994684672827644,B_h=-8.254551023484735,E_h=0.2992733082945591,L_h=0.7676969518876279,A_h=2.082070194359076,K_h=-4.249745485819603,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.593, MAE_g(kcal/mol): 0.475, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.17, MAE_h(kcal/mol): 0.9279999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.593, MAE_g(kcal/mol): 0.475, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.17, MAE_h(kcal/mol): 0.9279999999999999)"""), +) + +entry( + index = 1019, + label = "[OH] + [CH2]C(=C)C <=> C=C(C)C + [O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.035750647248140026,B_g=-2.982946920535038,E_g=0.38932066338911564,L_g=0.1983548828967441,A_g=0.97437923590676,K_g=0.03529615880660123,S_h=0.7470103973388783,B_h=-6.126716775246197,E_h=0.3238889887249987,L_h=0.38986311733546836,A_h=2.1235459298788575,K_h=-1.8575602346976476,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.396, MAE_g(kcal/mol): 0.308, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8540000000000001, MAE_h(kcal/mol): 0.667)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.396, MAE_g(kcal/mol): 0.308, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8540000000000001, MAE_h(kcal/mol): 0.667)"""), +) + +entry( + index = 1020, + label = "C + C=C(C)[C]=O <=> C=C(C)C=O + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.19770247206937389,B_g=-0.11184080891221497,E_g=-0.008576636719361048,L_g=-0.014030498017826536,A_g=0.33662932600555384,K_g=0.9175901720906147,S_h=0.38333167860303186,B_h=-0.23769745492478747,E_h=0.18714661149169878,L_h=0.046035280852638784,A_h=0.18852473773378414,K_h=0.05341705279827689,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.11800000000000001, MAE_g(kcal/mol): 0.087, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.207, MAE_h(kcal/mol): 0.151)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.11800000000000001, MAE_g(kcal/mol): 0.087, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.207, MAE_h(kcal/mol): 0.151)"""), +) + +entry( + index = 1021, + label = "[H][H] + C=C(C)[C]=O <=> C=C(C)C=O + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.10978095000782141,B_g=0.006714700200798906,E_g=-0.05914214106991875,L_g=0.05401081995577111,A_g=0.19968169592768797,K_g=1.4731656395781139,S_h=0.2545281881791917,B_h=0.016772089584528273,E_h=0.20344955171721926,L_h=0.08059106332705587,A_h=0.121568327652892,K_h=0.5801251737893282,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.066, MAE_g(kcal/mol): 0.053, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.184, MAE_h(kcal/mol): 0.12300000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.066, MAE_g(kcal/mol): 0.053, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.184, MAE_h(kcal/mol): 0.12300000000000001)"""), +) + +entry( + index = 1022, + label = "O + C=C(C)[C]=O <=> C=C(C)C=O + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3605192910212784,B_g=-2.3738151215333065,E_g=0.026338338233046366,L_g=0.31193301052903477,A_g=0.06308592786907793,K_g=-0.18323947698621204,S_h=-0.03066330888639937,B_h=-5.097864900483393,E_h=0.4443210952740438,L_h=0.39907750396473063,A_h=0.42643477596187196,K_h=-1.732414643182321,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.336, MAE_g(kcal/mol): 0.242, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7490000000000001, MAE_h(kcal/mol): 0.573)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.336, MAE_g(kcal/mol): 0.242, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7490000000000001, MAE_h(kcal/mol): 0.573)"""), +) + +entry( + index = 1023, + label = "OO + C=C(C)[C]=O <=> C=C(C)C=O + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.23213363674530454,B_g=-2.399471727104045,E_g=-0.10595445054841418,L_g=0.3010252879321038,A_g=0.4514389707052399,K_g=-0.4167292485973984,S_h=0.43704928020942313,B_h=-5.227885247057159,E_h=-0.08884515986209907,L_h=0.441579503707342,A_h=1.3839099740268828,K_h=-2.136117666608519,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.29100000000000004, MAE_g(kcal/mol): 0.22399999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7040000000000001, MAE_h(kcal/mol): 0.5579999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.29100000000000004, MAE_g(kcal/mol): 0.22399999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7040000000000001, MAE_h(kcal/mol): 0.5579999999999999)"""), +) + +entry( + index = 1024, + label = "[O]O + C=C(C)[C]=O <=> C=C(C)C=O + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.8663136132428108,B_g=-4.982644750094575,E_g=0.25098024615169534,L_g=0.6240566129851665,A_g=0.8256295672663546,K_g=-1.8194638406544683,S_h=-0.40947209445024674,B_h=-8.268427581869137,E_h=0.308172485198238,L_h=0.7931409741550655,A_h=2.1927454603325054,K_h=-3.96901823812332,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.586, MAE_g(kcal/mol): 0.47100000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.2, MAE_h(kcal/mol): 0.971)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.586, MAE_g(kcal/mol): 0.47100000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.2, MAE_h(kcal/mol): 0.971)"""), +) + +entry( + index = 1025, + label = "[OH] + C=C(C)[C]=O <=> C=C(C)C=O + [O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.02263645657212557,B_g=-2.877908777328436,E_g=0.3327661742524742,L_g=0.23470662776111287,A_g=0.9365540688367574,K_g=-0.06782140421156276,S_h=0.631489698141946,B_h=-5.938705169623829,E_h=0.3685021605831452,L_h=0.4216699777844492,A_h=2.176413198272047,K_h=-1.8140466316496757,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.38, MAE_g(kcal/mol): 0.299, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8390000000000001, MAE_h(kcal/mol): 0.6559999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.38, MAE_g(kcal/mol): 0.299, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8390000000000001, MAE_h(kcal/mol): 0.6559999999999999)"""), +) + +entry( + index = 1026, + label = "[O]O + [CH2]C(=C)CO <=> C=C(C)CO + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.7095517532056005,B_g=-6.752671977043598,E_g=0.23609941492066722,L_g=0.7499279199152078,A_g=1.087165673995725,K_g=-2.571627550483698,S_h=0.1796475522063087,B_h=-12.072173297364499,E_h=0.1182696212223685,L_h=1.0650496799937488,A_h=2.7904344132496877,K_h=-5.519586191478984,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.7809999999999999, MAE_g(kcal/mol): 0.612, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.6669999999999998, MAE_h(kcal/mol): 1.32)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.7809999999999999, MAE_g(kcal/mol): 0.612, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.6669999999999998, MAE_h(kcal/mol): 1.32)"""), +) + +entry( + index = 1027, + label = "C=C(C)CO + [CH2]C(=C)C <=> C=C(C)C[O] + C=C(C)C", + degeneracy = 1.0, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.20828765448198702,B_g=-1.8282750520533335,E_g=0.3246733478095899,L_g=0.13536425099121463,A_g=0.4075515142618087,K_g=-0.41769686915035203,S_h=0.07221967945226072,B_h=-4.051156028243355,E_h=0.4983319152298149,L_h=0.37317899325575404,A_h=0.9878379581432958,K_h=-2.295393873991662,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.313, MAE_g(kcal/mol): 0.245, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.607, MAE_h(kcal/mol): 0.45)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.313, MAE_g(kcal/mol): 0.245, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.607, MAE_h(kcal/mol): 0.45)"""), +) + +entry( + index = 1028, + label = "C=C(C)CO + [H] <=> C=C(C)C[O] + [H][H]", + degeneracy = 1.0, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.44893928427677665,B_g=-1.6189391419723134,E_g=-0.09209988354021556,L_g=0.35862803266777826,A_g=-0.35370929485693103,K_g=0.22872497343376358,S_h=-0.17890717587412455,B_h=-3.5692443405788126,E_h=0.11744860984410488,L_h=0.5499456751794056,A_h=-0.14339843376422293,K_h=-1.8363385566612798,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.221, MAE_g(kcal/mol): 0.16399999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.5589999999999999, MAE_h(kcal/mol): 0.428)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.221, MAE_g(kcal/mol): 0.16399999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.5589999999999999, MAE_h(kcal/mol): 0.428)"""), +) + +entry( + index = 1029, + label = "C + C=C(O)[CH]C <=> C=C(O)CC + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.13701360420647635,B_g=0.14484253413491877,E_g=-0.14894759102623686,L_g=0.07968208644397828,A_g=-0.0007403763321841588,K_g=0.19565727408244932,S_h=-0.1419470029347926,B_h=0.2744670359370225,E_h=0.1115255991866316,L_h=0.1516671912167351,A_h=-0.10303692797208451,K_h=-1.0050278838756903,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.066, MAE_g(kcal/mol): 0.052000000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.319, MAE_h(kcal/mol): 0.20600000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.066, MAE_g(kcal/mol): 0.052000000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.319, MAE_h(kcal/mol): 0.20600000000000002)"""), +) + +entry( + index = 1030, + label = "[H][H] + C=C(O)[CH]C <=> C=C(O)CC + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.10382861751541017,B_g=0.4283113733979031,E_g=-0.09497342336413822,L_g=0.0720584093601018,A_g=-0.09011332922316698,K_g=1.130217458143424,S_h=-0.09365394079192883,B_h=0.6613100042738782,E_h=0.17173798723178688,L_h=0.11057997000988155,A_h=-0.15065558791137457,K_h=-0.0011142297276434865,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.057999999999999996, MAE_g(kcal/mol): 0.043, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.27399999999999997, MAE_h(kcal/mol): 0.171)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.057999999999999996, MAE_g(kcal/mol): 0.043, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.27399999999999997, MAE_h(kcal/mol): 0.171)"""), +) + +entry( + index = 1031, + label = "O + C=C(O)[CH]C <=> C=C(O)CC + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6158391687437957,B_g=-1.4959047225725222,E_g=2.1783411089192195,L_g=-0.31002709125806566,A_g=-1.619774814268046,K_g=1.576818326083896,S_h=0.22122591414837356,B_h=-5.881373651861329,E_h=2.4102841537374275,L_h=-0.1119874180869049,A_h=-0.5082426954388543,K_h=-0.5970438725485464,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.879, MAE_g(kcal/mol): 0.6629999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.224, MAE_h(kcal/mol): 0.934)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.879, MAE_g(kcal/mol): 0.6629999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.224, MAE_h(kcal/mol): 0.934)"""), +) + +entry( + index = 1032, + label = "[O]O + C=C(O)[CH]C <=> C=C(O)CC + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.7183043209345894,B_g=-4.29484979841296,E_g=0.11988965260269226,L_g=0.5635656675081003,A_g=0.4089149795864251,K_g=-2.0439518089396933,S_h=-0.3582615097310534,B_h=-7.218977118062398,E_h=0.2675837351853302,L_h=0.7190227058905702,A_h=1.5874841435425884,K_h=-4.400364421437304,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.495, MAE_g(kcal/mol): 0.38799999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.031, MAE_h(kcal/mol): 0.8109999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.495, MAE_g(kcal/mol): 0.38799999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.031, MAE_h(kcal/mol): 0.8109999999999999)"""), +) + +entry( + index = 1033, + label = "CC(=O)OO + [CH]=C <=> C=C + CC(=O)O[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.19087048452882305,B_g=-0.33784618215548035,E_g=-0.1236868302271615,L_g=0.10499416045419512,A_g=0.5913627670293115,K_g=0.24574629861526476,S_h=0.059083497400042775,B_h=-0.8107340751178573,E_h=-0.08784088701547302,L_h=0.09338271381875247,A_h=1.0612671632867485,K_h=-0.6439294866143868,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.11800000000000001, MAE_g(kcal/mol): 0.079, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.195, MAE_h(kcal/mol): 0.138)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.11800000000000001, MAE_g(kcal/mol): 0.079, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.195, MAE_h(kcal/mol): 0.138)"""), +) + +entry( + index = 1034, + label = "CC(C)(C)OO + [CH]=C <=> C=C + CC(C)(C)O[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4547596685119669,B_g=-2.8386101880527996,E_g=-0.11932520728013601,L_g=0.43590572864684163,A_g=0.6024170988009324,K_g=-0.8880117710969209,S_h=0.03143300705352152,B_h=-5.514322922107615,E_h=-0.055674834088501844,L_h=0.621615570226579,A_h=1.5088942954500504,K_h=-2.8112822378905955,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.29, MAE_g(kcal/mol): 0.20800000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7040000000000001, MAE_h(kcal/mol): 0.534)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.29, MAE_g(kcal/mol): 0.20800000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7040000000000001, MAE_h(kcal/mol): 0.534)"""), +) + +entry( + index = 1035, + label = "CC(C)OO + [CH]=C <=> C=C + CC(C)O[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.47624524306277655,B_g=-2.854187412863605,E_g=-0.06795335246878369,L_g=0.43616229470254897,A_g=0.5423879722241396,K_g=-0.8122661409933672,S_h=0.028427518972377903,B_h=-5.5909848595529805,E_h=-0.012989572877528013,L_h=0.612049321578061,A_h=1.5433327905847154,K_h=-2.7139410763552156,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.295, MAE_g(kcal/mol): 0.213, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.731, MAE_h(kcal/mol): 0.5579999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.295, MAE_g(kcal/mol): 0.213, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.731, MAE_h(kcal/mol): 0.5579999999999999)"""), +) + +entry( + index = 1036, + label = "CCC(C)OO + [CH]=C <=> C=C + CCC(C)O[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3320917720489005,B_g=-2.8816033285306224,E_g=-0.04327169790973356,L_g=0.3790580211608203,A_g=0.6219747627045693,K_g=-0.8137835459514079,S_h=0.2596008656234634,B_h=-5.64342696133957,E_h=-0.0158411213252472,L_h=0.530571272744131,A_h=1.516818521342041,K_h=-2.6332034038534697,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.29100000000000004, MAE_g(kcal/mol): 0.209, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.715, MAE_h(kcal/mol): 0.552)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.29100000000000004, MAE_g(kcal/mol): 0.209, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.715, MAE_h(kcal/mol): 0.552)"""), +) + +entry( + index = 1037, + label = "CCCCOO + [CH]=C <=> C=C + CCCCO[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.17416436907290525,B_g=-3.1242708344773984,E_g=0.007147197266134207,L_g=0.3578729954181251,A_g=0.87979432685555,K_g=-0.5860628453642703,S_h=0.42117150659050345,B_h=-5.965219438866502,E_h=0.05104198416829998,L_h=0.5684257616490717,A_h=1.7399576852201184,K_h=-2.551505441257505,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.336, MAE_g(kcal/mol): 0.254, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7559999999999999, MAE_h(kcal/mol): 0.586)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.336, MAE_g(kcal/mol): 0.254, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7559999999999999, MAE_h(kcal/mol): 0.586)"""), +) + +entry( + index = 1038, + label = "CCCOO + [CH]=C <=> C=C + CCCO[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3208468483501826,B_g=-2.9716360227077097,E_g=-0.006516777814967498,L_g=0.3875540228341019,A_g=0.6456374834995244,K_g=-0.751760534598832,S_h=0.2846637040367073,B_h=-5.779890781140959,E_h=0.023626068501282613,L_h=0.5540800539056617,A_h=1.6361144067872393,K_h=-2.644851502782585,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.29600000000000004, MAE_g(kcal/mol): 0.225, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7390000000000001, MAE_h(kcal/mol): 0.573)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.29600000000000004, MAE_g(kcal/mol): 0.225, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7390000000000001, MAE_h(kcal/mol): 0.573)"""), +) + +entry( + index = 1039, + label = "CCOO + [CH]=C <=> C=C + CCO[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4459264657368985,B_g=-2.796357423907161,E_g=-0.04626985553214268,L_g=0.417740851902759,A_g=0.5135279561864263,K_g=-0.7929137299342962,S_h=0.07473402679819306,B_h=-5.495395677655145,E_h=0.017761701513685318,L_h=0.5869351699536756,A_h=1.525006643748474,K_h=-2.7004676932012104,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.29100000000000004, MAE_g(kcal/mol): 0.215, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.725, MAE_h(kcal/mol): 0.5589999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.29100000000000004, MAE_g(kcal/mol): 0.215, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.725, MAE_h(kcal/mol): 0.5589999999999999)"""), +) + +entry( + index = 1040, + label = "COO + [CH]=C <=> C=C + CO[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.33141736984532677,B_g=-2.896938648203189,E_g=0.004149039643725088,L_g=0.3776945558362039,A_g=0.5606188230968326,K_g=-0.6288653939149962,S_h=0.2610889487465662,B_h=-5.733203089460949,E_h=0.03302371659890728,L_h=0.5495718217839463,A_h=1.5867217758342007,K_h=-2.6014918393680375,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.306, MAE_g(kcal/mol): 0.237, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7559999999999999, MAE_h(kcal/mol): 0.591)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.306, MAE_g(kcal/mol): 0.237, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7559999999999999, MAE_h(kcal/mol): 0.591)"""), +) + +entry( + index = 1041, + label = "CO + [CH]=C <=> C=C + C[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.05963328180513003,B_g=-2.311975371649093,E_g=-0.13319443520580362,L_g=0.29557142663363833,A_g=0.16390905730334446,K_g=-0.2608836959020003,S_h=0.7000588091444274,B_h=-4.938273483374667,E_h=-0.1000094485147374,L_h=0.4261928708236336,A_h=0.5258504573191152,K_h=-2.0021828550705316,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.248, MAE_g(kcal/mol): 0.19399999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.629, MAE_h(kcal/mol): 0.496)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.248, MAE_g(kcal/mol): 0.19399999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.629, MAE_h(kcal/mol): 0.496)"""), +) + +entry( + index = 1042, + label = "C + [CH]=C <=> C=C + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.15945946885150505,B_g=-0.16135805766373965,E_g=-0.1660348903363485,L_g=0.1316770302477628,A_g=0.23519776849632415,K_g=0.550143597565237,S_h=-0.05395950674462964,B_h=-0.20932124916355108,E_h=-0.0042516660660080405,L_h=0.18650886158179758,A_h=0.3300319131445069,K_h=-0.5355999674359957,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.036000000000000004, MAE_g(kcal/mol): 0.027000000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.209, MAE_h(kcal/mol): 0.131)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.036000000000000004, MAE_g(kcal/mol): 0.027000000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.209, MAE_h(kcal/mol): 0.131)"""), +) + +entry( + index = 1043, + label = "[H][H] + [CH]=C <=> C=C + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.22184167268207128,B_g=-0.046328499202018654,E_g=-0.09037722573760887,L_g=0.13685966457305193,A_g=0.14097938238183902,K_g=1.1469675563517485,S_h=-0.09278161620252376,B_h=-0.044847746537650335,E_h=0.05494911867378668,L_h=0.1479873009320178,A_h=0.27169612253538283,K_h=0.09993614392739246,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.038, MAE_g(kcal/mol): 0.03, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.114, MAE_h(kcal/mol): 0.077)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.038, MAE_g(kcal/mol): 0.03, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.114, MAE_h(kcal/mol): 0.077)"""), +) + +entry( + index = 1044, + label = "O + [CH]=C <=> C=C + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.33739169371394157,B_g=-2.0190429101598735,E_g=-0.20106715262850788,L_g=0.31068683254417034,A_g=-0.5056330521293735,K_g=-0.11346817075127322,S_h=0.2338562945479112,B_h=-4.557917971017841,E_h=-0.08237236479953854,L_h=0.3464448102510449,A_h=-0.45313963713164324,K_h=-1.6811234234170485,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.26899999999999996, MAE_g(kcal/mol): 0.212, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.652, MAE_h(kcal/mol): 0.531)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.26899999999999996, MAE_g(kcal/mol): 0.212, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.652, MAE_h(kcal/mol): 0.531)"""), +) + +entry( + index = 1045, + label = "[O]O + [CH]=C <=> C=C + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.8394768038158186,B_g=-4.897677402903025,E_g=0.26278961517296945,L_g=0.6052246644962446,A_g=0.7487916988113609,K_g=-1.6766811654239433,S_h=-0.32039235990864384,B_h=-8.193656902777272,E_h=0.2528568435877265,L_h=0.7409334470479807,A_h=2.1329655693526854,K_h=-3.7972509290565957,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.5770000000000001, MAE_g(kcal/mol): 0.465, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.209, MAE_h(kcal/mol): 0.987)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.5770000000000001, MAE_g(kcal/mol): 0.465, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.209, MAE_h(kcal/mol): 0.987)"""), +) + +entry( + index = 1046, + label = "C=CC + [CH]=C=C <=> C=C=C + [CH2]C=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.1276232865675862,B_g=-0.24826064596119707,E_g=-0.2163878113836058,L_g=0.1262524907842353,A_g=0.33827134876208115,K_g=-0.02373602538230006,S_h=-0.03237130577153709,B_h=-0.34748573539134336,E_h=-0.038462916979903776,L_h=0.1923512371931914,A_h=0.4748084731508152,K_h=-1.145897309376512,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.06, MAE_g(kcal/mol): 0.045, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.21100000000000002, MAE_h(kcal/mol): 0.134)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.06, MAE_g(kcal/mol): 0.045, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.21100000000000002, MAE_h(kcal/mol): 0.134)"""), +) + +entry( + index = 1047, + label = "C + [CH]=C=C <=> C=C=C + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.20292175868833545,B_g=-0.22189298589321277,E_g=-0.13115656767761355,L_g=0.1358773831026294,A_g=0.22757409141244764,K_g=0.42851662624246906,S_h=-0.08993006775480455,B_h=-0.35366531210452407,E_h=0.018216189955224105,L_h=0.22903285270061247,A_h=0.31922681696985894,K_h=-0.7148590053293761,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.037000000000000005, MAE_g(kcal/mol): 0.028999999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.28600000000000003, MAE_h(kcal/mol): 0.179)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.037000000000000005, MAE_g(kcal/mol): 0.028999999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.28600000000000003, MAE_h(kcal/mol): 0.179)"""), +) + +entry( + index = 1048, + label = "O + [CH]=C=C <=> C=C=C + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.31050357107580795,B_g=-2.2467562802882766,E_g=0.1625822442724006,L_g=0.24592956008362718,A_g=0.1610501783968908,K_g=-0.007029909926382262,S_h=0.18916248764368535,B_h=-5.029420407279398,E_h=0.3362847944450325,L_h=0.3321724070949799,A_h=0.5014107078983034,K_h=-1.6118799102109933,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.312, MAE_g(kcal/mol): 0.22399999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.711, MAE_h(kcal/mol): 0.5539999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.312, MAE_g(kcal/mol): 0.22399999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.711, MAE_h(kcal/mol): 0.5539999999999999)"""), +) + +entry( + index = 1049, + label = "OO + [CH]=C=C <=> C=C=C + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.21831572203077837,B_g=-2.3484370733944795,E_g=-0.043660212222661886,L_g=0.27833018769010226,A_g=0.4174989467645206,K_g=-0.3499707609023377,S_h=0.5945002033676761,B_h=-5.333465844210115,E_h=-0.15447475691204735,L_h=0.4283113733979031,A_h=1.3826198132896113,K_h=-2.2923224117819077,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.237, MAE_g(kcal/mol): 0.185, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.664, MAE_h(kcal/mol): 0.53)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.237, MAE_g(kcal/mol): 0.185, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.664, MAE_h(kcal/mol): 0.53)"""), +) + +entry( + index = 1050, + label = "C + [CH2]C=C=C <=> C=C=CC + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.03768588835404714,B_g=-0.090084007388229,E_g=-0.1716133694333004,L_g=0.08861058518259517,A_g=0.20608851686163804,K_g=0.34802085887896167,S_h=0.04135844818002995,B_h=-0.04012693111263451,E_h=0.03836029055762082,L_h=0.1449231691809982,A_h=0.1731527657675447,K_h=-0.7502504600995259,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.033, MAE_g(kcal/mol): 0.026000000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.263, MAE_h(kcal/mol): 0.162)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.033, MAE_g(kcal/mol): 0.026000000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.263, MAE_h(kcal/mol): 0.162)"""), +) + +entry( + index = 1051, + label = "[H][H] + [CH2]C=C=C <=> C=C=CC + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.042267425063107524,B_g=0.0316895731092289,E_g=-0.06978596715240784,L_g=0.0872324589405098,A_g=0.10253845677813875,K_g=1.2529439982763662,S_h=0.05568949500597085,B_h=0.12095989957792876,E_h=0.15065558791137457,L_h=0.12440521518314217,A_h=0.07636138863725131,K_h=0.20753261723233385,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.034, MAE_g(kcal/mol): 0.027000000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.20600000000000002, MAE_h(kcal/mol): 0.131)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.034, MAE_g(kcal/mol): 0.027000000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.20600000000000002, MAE_h(kcal/mol): 0.131)"""), +) + +entry( + index = 1052, + label = "[H][H] + [CH]=C=O <=> C=C=O + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.0034746374401513993,B_g=-0.12277785334408392,E_g=-0.06591548494059363,L_g=0.09800090282148534,A_g=0.07084155321017536,K_g=1.225784648665056,S_h=0.13018894712466,B_h=-0.13351697539012147,E_h=0.12576868050775855,L_h=0.14742285560946156,A_h=0.07593622203065052,K_h=0.19393461627984265,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.038, MAE_g(kcal/mol): 0.027999999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.248, MAE_h(kcal/mol): 0.162)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.038, MAE_g(kcal/mol): 0.027999999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.248, MAE_h(kcal/mol): 0.162)"""), +) + +entry( + index = 1053, + label = "O + [CH]=C=O <=> C=C=O + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.2883875770738316,B_g=-2.1293809750315167,E_g=-0.08102356039239116,L_g=0.29829102682413655,A_g=-0.5376964786340617,K_g=-0.14789933542720385,S_h=0.24828263733740058,B_h=-4.752131144729594,E_h=0.12660435280349117,L_h=0.35838612752953986,A_h=-0.4728439102099701,K_h=-1.7211770499423378,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.28300000000000003, MAE_g(kcal/mol): 0.21899999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.669, MAE_h(kcal/mol): 0.54)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.28300000000000003, MAE_g(kcal/mol): 0.21899999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.669, MAE_h(kcal/mol): 0.54)"""), +) + +entry( + index = 1054, + label = "[OH] + [CH]=C=O <=> C=C=O + [O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.2534066279928137,B_g=-2.8872331208387156,E_g=0.21420333468072578,L_g=0.3262713878137101,A_g=0.48295994326357544,K_g=-0.4523332866708486,S_h=0.38300180795997957,B_h=-5.793188233285336,E_h=0.2714615478558789,L_h=0.4805042395875191,A_h=1.468283554060939,K_h=-2.3246277434248346,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.335, MAE_g(kcal/mol): 0.262, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.797, MAE_h(kcal/mol): 0.623)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.335, MAE_g(kcal/mol): 0.262, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.797, MAE_h(kcal/mol): 0.623)"""), +) + +entry( + index = 1055, + label = "CC(=O)OO + [CH2]C=C <=> C=CC + CC(=O)O[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.413401220331937,B_g=0.2540956911138564,E_g=0.512105847191934,L_g=-0.17329937494223463,A_g=-0.15887303215274529,K_g=0.8587412493700758,S_h=0.7483372103698223,B_h=-0.4095820513312643,E_h=0.5357319156932167,L_h=-0.14498914330960871,A_h=0.10214994246521043,K_h=-0.09454825675753742,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.6709999999999999, MAE_g(kcal/mol): 0.498, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7070000000000001, MAE_h(kcal/mol): 0.516)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.6709999999999999, MAE_g(kcal/mol): 0.498, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7070000000000001, MAE_h(kcal/mol): 0.516)"""), +) + +entry( + index = 1056, + label = "CC(C)OO + [CH2]C=C <=> C=CC + CC(C)O[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.26784763169977205,B_g=-2.8026469575013593,E_g=0.20118443996825983,L_g=0.2790852249397554,A_g=0.6334835829177291,K_g=-0.7782967952177098,S_h=0.252790869459116,B_h=-5.591629939921616,E_h=0.21217279761127025,L_h=0.5054571211197456,A_h=1.562384652835672,K_h=-2.7809487996472493,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.36, MAE_g(kcal/mol): 0.259, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.755, MAE_h(kcal/mol): 0.573)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.36, MAE_g(kcal/mol): 0.259, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.755, MAE_h(kcal/mol): 0.573)"""), +) + +entry( + index = 1057, + label = "CCOO + [CH2]C=C <=> C=CC + CCO[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.26874927812411514,B_g=-2.6139682801341504,E_g=0.3066990629926042,L_g=0.21165966549985546,A_g=0.4219118829226876,K_g=-0.34824810309973103,S_h=0.3415187419814631,B_h=-5.483241777073349,E_h=0.2859025515628372,L_h=0.427453709725967,A_h=1.3653565829698717,K_h=-2.2943382879338943,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.39399999999999996, MAE_g(kcal/mol): 0.331, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.777, MAE_h(kcal/mol): 0.631)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.39399999999999996, MAE_g(kcal/mol): 0.331, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.777, MAE_h(kcal/mol): 0.631)"""), +) + +entry( + index = 1058, + label = "COO + [CH2]C=C <=> C=CC + CO[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.1501644471761633,B_g=-2.6907694962954714,E_g=0.5042036126761467,L_g=0.17873124486449662,A_g=0.4142222317102006,K_g=-0.44537668133181124,S_h=0.5037857765282804,B_h=-5.631045816537005,E_h=0.45534610521072666,L_h=0.39161509697301305,A_h=1.3614347875469162,K_h=-2.4748948170232805,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.434, MAE_g(kcal/mol): 0.341, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.836, MAE_h(kcal/mol): 0.6659999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.434, MAE_g(kcal/mol): 0.341, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.836, MAE_h(kcal/mol): 0.6659999999999999)"""), +) + +entry( + index = 1059, + label = "CC + [CH2]C=C <=> C=CC + C[CH2]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.02449839309068771,B_g=-0.13593602677250538,E_g=-0.19171348728329018,L_g=0.06609141595022155,A_g=0.3831704085108729,K_g=0.19722599225163162,S_h=0.1419470029347926,B_h=-0.15855049196842744,E_h=-0.014462995083161836,L_h=0.11999227902497521,A_h=0.2707358324411637,K_h=-0.8933556755143689,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.086, MAE_g(kcal/mol): 0.057, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.183, MAE_h(kcal/mol): 0.114)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.086, MAE_g(kcal/mol): 0.057, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.183, MAE_h(kcal/mol): 0.114)"""), +) + +entry( + index = 1060, + label = "C + C=[C]C <=> C=CC + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.15510517636321403,B_g=-0.10151219255530922,E_g=-0.2104794616436015,L_g=0.1285395939093983,A_g=0.214841084590627,K_g=0.3098291688722343,S_h=-0.06635531246466343,B_h=-0.053981498120833124,E_h=-0.024095217860290393,L_h=0.15558165618095632,A_h=0.32774481001934397,K_h=-0.7612754700362088,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.037000000000000005, MAE_g(kcal/mol): 0.028999999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.18600000000000003, MAE_h(kcal/mol): 0.115)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.037000000000000005, MAE_g(kcal/mol): 0.028999999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.18600000000000003, MAE_h(kcal/mol): 0.115)"""), +) + +entry( + index = 1061, + label = "C + [CH2]C=C <=> C=CC + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.046247864155939185,B_g=-0.08815609674105637,E_g=-0.16972944153853478,L_g=0.08757699050103115,A_g=0.2426235231943692,K_g=0.3881917727440031,S_h=0.03478302669518647,B_h=-0.04712751920407878,E_h=0.018626695644355915,L_h=0.16593959437280004,A_h=0.13227812786399154,K_h=-0.7772338787012077,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.040999999999999995, MAE_g(kcal/mol): 0.03, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.28300000000000003, MAE_h(kcal/mol): 0.174)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.040999999999999995, MAE_g(kcal/mol): 0.03, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.28300000000000003, MAE_h(kcal/mol): 0.174)"""), +) + +entry( + index = 1062, + label = "C + [CH]=CC <=> C=CC + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.13332638346302456,B_g=-0.14170509779655419,E_g=-0.19415453004187752,L_g=0.13635386292037166,A_g=0.2447640171448422,K_g=0.5086971838803931,S_h=-0.07425021652171628,B_h=-0.09715056960828374,E_h=0.02368471217115859,L_h=0.19481427132798224,A_h=0.35950768771591785,K_h=-0.5484869138912408,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.036000000000000004, MAE_g(kcal/mol): 0.028999999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.24600000000000002, MAE_h(kcal/mol): 0.152)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.036000000000000004, MAE_g(kcal/mol): 0.028999999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.24600000000000002, MAE_h(kcal/mol): 0.152)"""), +) + +entry( + index = 1063, + label = "[H][H] + C=[C]C <=> C=CC + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.19324555315879993,B_g=0.0007403763321841588,E_g=-0.10852744156422248,L_g=0.13968189118583313,A_g=0.06717632384292704,K_g=1.0461370964587475,S_h=-0.10854943294042597,B_h=0.11171619111372853,E_h=0.09036256482013987,L_h=0.1419470029347926,A_h=0.26957028950237877,K_h=-0.011047001312886408,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.042, MAE_g(kcal/mol): 0.034, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.15, MAE_h(kcal/mol): 0.094)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.042, MAE_g(kcal/mol): 0.034, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.15, MAE_h(kcal/mol): 0.094)"""), +) + +entry( + index = 1064, + label = "[H][H] + [CH2]C=C <=> C=CC + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.06884033797565778,B_g=0.0069639357977717906,E_g=-0.06726428934774101,L_g=0.0952959635484561,A_g=0.11605582268455053,K_g=1.21182012477584,S_h=0.027694473098928238,B_h=0.08379447379403088,E_h=0.13719686567483877,L_h=0.13049682639150886,A_h=0.11316762194315884,K_h=0.14442469798705246,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.033, MAE_g(kcal/mol): 0.026000000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.195, MAE_h(kcal/mol): 0.125)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.033, MAE_g(kcal/mol): 0.026000000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.195, MAE_h(kcal/mol): 0.125)"""), +) + +entry( + index = 1065, + label = "[H][H] + [CH]=CC <=> C=CC + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.21610925395169492,B_g=-0.023010309967584894,E_g=-0.093287417855204,L_g=0.1415071754107228,A_g=0.10946574028223804,K_g=1.1421734363393878,S_h=-0.11996295719003722,B_h=0.040251548911120955,E_h=0.08328134168261611,L_h=0.15773681104889833,A_h=0.2946624497505607,K_h=0.09914445438406683,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.04, MAE_g(kcal/mol): 0.032, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.145, MAE_h(kcal/mol): 0.09300000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.04, MAE_g(kcal/mol): 0.032, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.145, MAE_h(kcal/mol): 0.09300000000000001)"""), +) + +entry( + index = 1066, + label = "O + C=[C]C <=> C=CC + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.2936215246102622,B_g=-2.1042961452420696,E_g=-0.15327989213832438,L_g=0.28692881578566676,A_g=-0.48950604291348093,K_g=-0.2606491212224964,S_h=0.28829228111028316,B_h=-4.680343962342668,E_h=0.020752528677359938,L_h=0.2955860875511073,A_h=-0.2877498271639304,K_h=-1.8402896739191736,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.27699999999999997, MAE_g(kcal/mol): 0.21899999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.659, MAE_h(kcal/mol): 0.535)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.27699999999999997, MAE_g(kcal/mol): 0.21899999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.659, MAE_h(kcal/mol): 0.535)"""), +) + +entry( + index = 1067, + label = "O + [CH2]C=C <=> C=CC + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.09533261584212857,B_g=-2.719219006644053,E_g=0.3531448495343748,L_g=0.13705025650014885,A_g=0.16024382793609615,K_g=0.16080827325865238,S_h=1.0875468578499188,B_h=-6.273692472872854,E_h=0.5493372471044423,L_h=0.2167689952377996,A_h=0.4489099624418386,K_h=-1.6170772054537514,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.389, MAE_g(kcal/mol): 0.309, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.838, MAE_h(kcal/mol): 0.6679999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.389, MAE_g(kcal/mol): 0.309, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.838, MAE_h(kcal/mol): 0.6679999999999999)"""), +) + +entry( + index = 1068, + label = "O + [CH]=CC <=> C=CC + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3891887151318946,B_g=-2.0021095504831865,E_g=-0.2009205434538179,L_g=0.32543571551797756,A_g=-0.7163837407461514,K_g=-0.18040258945596188,S_h=0.11679619901673469,B_h=-4.488967676161165,E_h=-0.03752461826188821,L_h=0.3591338343204585,A_h=-0.6045136099989985,K_h=-1.7462398883555819,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.28600000000000003, MAE_g(kcal/mol): 0.22699999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.659, MAE_h(kcal/mol): 0.544)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.28600000000000003, MAE_g(kcal/mol): 0.22699999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.659, MAE_h(kcal/mol): 0.544)"""), +) + +entry( + index = 1069, + label = "OO + C=[C]C <=> C=CC + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5210783286829578,B_g=-1.983255610618061,E_g=-0.11274978579529255,L_g=0.3337118034292242,A_g=0.21436460477288474,K_g=-0.40897362325630104,S_h=0.10769909972722437,B_h=-4.715618129773066,E_h=-0.14786268313353138,L_h=0.45077922941913523,A_h=1.3278979388365941,K_h=-2.2467636107470113,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.22699999999999998, MAE_g(kcal/mol): 0.17, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.636, MAE_h(kcal/mol): 0.505)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.22699999999999998, MAE_g(kcal/mol): 0.17, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.636, MAE_h(kcal/mol): 0.505)"""), +) + +entry( + index = 1070, + label = "OO + [CH2]C=C <=> C=CC + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.1785333224786652,B_g=-3.3085292452277053,E_g=0.16908436116989908,L_g=0.22019231946680956,A_g=0.2717767575814623,K_g=-0.4523845998819901,S_h=1.1371667330237265,B_h=-6.471123717969052,E_h=0.18672877534383248,L_h=0.3281333243322723,A_h=1.0612671632867485,K_h=-2.454604107246194,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.4, MAE_g(kcal/mol): 0.32899999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.905, MAE_h(kcal/mol): 0.747)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.4, MAE_g(kcal/mol): 0.32899999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.905, MAE_h(kcal/mol): 0.747)"""), +) + +entry( + index = 1071, + label = "OO + [CH]=CC <=> C=CC + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5394044755191993,B_g=-1.9182124502668727,E_g=-0.0752911416620148,L_g=0.32888836158192547,A_g=0.1922559412296429,K_g=-0.19739459280252505,S_h=0.09494410152920024,B_h=-4.661226125963101,E_h=-0.10865938982144344,L_h=0.4579850703551454,A_h=1.2911430187418282,K_h=-1.9942439682610718,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.222, MAE_g(kcal/mol): 0.16399999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.618, MAE_h(kcal/mol): 0.491)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.222, MAE_g(kcal/mol): 0.16399999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.618, MAE_h(kcal/mol): 0.491)"""), +) + +entry( + index = 1072, + label = "[O]O + C=[C]C <=> C=CC + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.7333171004228386,B_g=-4.952949061761129,E_g=0.2534506107452207,L_g=0.5898013793188637,A_g=0.739034858235746,K_g=-1.8376213869398166,S_h=-0.24678722375556328,B_h=-8.19019692625459,E_h=0.29949322205659396,L_h=0.737854654379492,A_h=2.1196021430796983,K_h=-4.020316788347327,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.581, MAE_g(kcal/mol): 0.461, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.18, MAE_h(kcal/mol): 0.95)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.581, MAE_g(kcal/mol): 0.461, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.18, MAE_h(kcal/mol): 0.95)"""), +) + +entry( + index = 1073, + label = "[O]O + [CH2]C=C <=> C=CC + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.668288600989119,B_g=-4.969017427307145,E_g=0.28050000347551324,L_g=0.5678100031153739,A_g=0.8256588891012925,K_g=-1.7534823815852643,S_h=-0.2044245027289073,B_h=-8.23947960032661,E_h=0.3177387338467561,L_h=0.7648160816049705,A_h=2.0759272699395677,K_h=-4.0572256480755176,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.589, MAE_g(kcal/mol): 0.47, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.173, MAE_h(kcal/mol): 0.9329999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.589, MAE_g(kcal/mol): 0.47, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.173, MAE_h(kcal/mol): 0.9329999999999999)"""), +) + +entry( + index = 1074, + label = "[O]O + [CH]=CC <=> C=CC + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.700997107862443,B_g=-4.942107313292809,E_g=0.3014064717862976,L_g=0.5709767612886764,A_g=0.7129970688108139,K_g=-1.6917525885820686,S_h=-0.1931795790301895,B_h=-8.215435695677462,E_h=0.3462175660302755,L_h=0.7018327801581756,A_h=2.098241186327375,K_h=-3.784789149207951,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.58, MAE_g(kcal/mol): 0.46, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.19, MAE_h(kcal/mol): 0.965)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.58, MAE_g(kcal/mol): 0.46, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.19, MAE_h(kcal/mol): 0.965)"""), +) + +entry( + index = 1075, + label = "[OH] + C=[C]C <=> C=CC + [O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.06304194511667094,B_g=-2.969576163803316,E_g=0.2963851075531674,L_g=0.2402264631881888,A_g=0.7108858966952789,K_g=0.5137991831596027,S_h=0.6903239599450159,B_h=-6.059291215806297,E_h=0.2520504931269319,L_h=0.36783508883830596,A_h=1.8344399678490455,K_h=-1.3687212635290058,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.365, MAE_g(kcal/mol): 0.289, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.851, MAE_h(kcal/mol): 0.664)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.365, MAE_g(kcal/mol): 0.289, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.851, MAE_h(kcal/mol): 0.664)"""), +) + +entry( + index = 1076, + label = "[OH] + [CH2]C=C <=> C=CC + [O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.10698071477124371,B_g=-2.9371608752793725,E_g=0.3917103929365615,L_g=0.17906111550754897,A_g=0.9259982082590823,K_g=0.20544343649300234,S_h=0.8391102808790938,B_h=-6.077155543742267,E_h=0.3516714273287409,L_h=0.35867934587891975,A_h=2.0066544348985746,K_h=-1.6589707771213997,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.396, MAE_g(kcal/mol): 0.308, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.848, MAE_h(kcal/mol): 0.6629999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.396, MAE_g(kcal/mol): 0.308, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.848, MAE_h(kcal/mol): 0.6629999999999999)"""), +) + +entry( + index = 1077, + label = "C=CC + C=[C]C=C <=> C=CC=C + [CH2]C=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.09553053822795997,B_g=-0.14362567798499232,E_g=-0.22578545948123047,L_g=0.10334480723893337,A_g=0.33720110178684465,K_g=-0.15349247544162478,S_h=0.010805096174648022,B_h=-0.1369549605366004,E_h=-0.01820885949648961,L_h=0.08803880940130443,A_h=0.44936445088337745,K_h=-1.1152193395726435,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.07200000000000001, MAE_g(kcal/mol): 0.052000000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.084, MAE_h(kcal/mol): 0.064)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.07200000000000001, MAE_g(kcal/mol): 0.052000000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.084, MAE_h(kcal/mol): 0.064)"""), +) + +entry( + index = 1078, + label = "C + C=[C]C=C <=> C=CC=C + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.00028588789064536824,B_g=-0.10516276100508855,E_g=-0.1641143101479104,L_g=0.07460207854097212,A_g=0.30621525271612743,K_g=0.4589160386144265,S_h=0.10355006008349928,B_h=-0.12047608930145198,E_h=0.03577263862434352,L_h=0.11236860194109873,A_h=0.3092573930909435,K_h=-0.6250022421619166,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.059000000000000004, MAE_g(kcal/mol): 0.040999999999999995, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.17300000000000001, MAE_h(kcal/mol): 0.10800000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.059000000000000004, MAE_g(kcal/mol): 0.040999999999999995, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.17300000000000001, MAE_h(kcal/mol): 0.10800000000000001)"""), +) + +entry( + index = 1079, + label = "C + [CH]=CC=C <=> C=CC=C + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.11777848048715724,B_g=-0.17379784613618043,E_g=-0.17058710521047088,L_g=0.11972105205179882,A_g=0.2510975334914473,K_g=0.5334081602743813,S_h=0.014177107192516468,B_h=-0.22802124939525192,E_h=0.0014221089944923446,L_h=0.1619298334450304,A_h=0.34417236804335094,K_h=-0.429696830098723,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.038, MAE_g(kcal/mol): 0.03, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.188, MAE_h(kcal/mol): 0.11800000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.038, MAE_g(kcal/mol): 0.03, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.188, MAE_h(kcal/mol): 0.11800000000000001)"""), +) + +entry( + index = 1080, + label = "C=C=C + C=[C]C=C <=> C=CC=C + [CH]=C=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.03418192907895775,B_g=-0.04786789553626294,E_g=-0.13982116990178858,L_g=0.06859110237868489,A_g=0.3578143517482491,K_g=0.2792904777843213,S_h=0.08765029508837612,B_h=-0.07495394056022796,E_h=0.04288318359680524,L_h=0.06470595924940169,A_h=0.4395929493902934,K_h=-0.6237487337183175,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.084, MAE_g(kcal/mol): 0.055, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.067, MAE_h(kcal/mol): 0.052000000000000005)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.084, MAE_g(kcal/mol): 0.055, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.067, MAE_h(kcal/mol): 0.052000000000000005)"""), +) + +entry( + index = 1081, + label = "C=C + C=[C]C=C <=> C=CC=C + [CH]=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.0711787543119622,B_g=-0.11107111074509284,E_g=-0.20320031612024636,L_g=0.09528130263098708,A_g=0.34434096859424435,K_g=0.10346209457868534,S_h=0.01614900059209606,B_h=-0.09278161620252376,E_h=-0.006260211759260116,L_h=0.11667158121824824,A_h=0.3845925175053652,K_h=-0.9600481890808192,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.07200000000000001, MAE_g(kcal/mol): 0.049, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.126, MAE_h(kcal/mol): 0.081)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.07200000000000001, MAE_g(kcal/mol): 0.049, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.126, MAE_h(kcal/mol): 0.081)"""), +) + +entry( + index = 1082, + label = "C=C + [CH]=CC=C <=> C=CC=C + [CH]=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.1846249336870319,B_g=-0.19430113921656747,E_g=-0.19416186050061202,L_g=0.14001176182888547,A_g=0.35810023963889454,K_g=0.26857334711448727,S_h=-0.07946950314067787,B_h=-0.22208357782030966,E_h=-0.03140368521858353,L_h=0.18087906927370415,A_h=0.4864492416211958,K_h=-0.6854785267215137,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.07, MAE_g(kcal/mol): 0.05, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.13699999999999998, MAE_h(kcal/mol): 0.094)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.07, MAE_g(kcal/mol): 0.05, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.13699999999999998, MAE_h(kcal/mol): 0.094)"""), +) + +entry( + index = 1083, + label = "[H][H] + C=[C]C=C <=> C=CC=C + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.11771250635854676,B_g=-0.0024630341347908653,E_g=-0.07771019304439869,L_g=0.09709192593840776,A_g=0.16114547436043927,K_g=1.0832585394902383,S_h=0.002433712299852879,B_h=0.014323716367206401,E_h=0.0902599383978569,L_h=0.09800090282148534,A_h=0.237660802631115,K_h=0.006150254878242666,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.037000000000000005, MAE_g(kcal/mol): 0.028999999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.095, MAE_h(kcal/mol): 0.064)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.037000000000000005, MAE_g(kcal/mol): 0.028999999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.095, MAE_h(kcal/mol): 0.064)"""), +) + +entry( + index = 1084, + label = "O + C=[C]C=C <=> C=CC=C + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.27135892143359597,B_g=-1.8943811289210242,E_g=-0.2469265024715187,L_g=0.2725171339136464,A_g=-0.8438310963041097,K_g=-0.35899455560450305,S_h=0.32723167790792923,B_h=-4.376599074220067,E_h=-0.09086836647282012,L_h=0.25980611846802926,A_h=-1.0023889187312716,K_h=-1.9289882246065828,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.282, MAE_g(kcal/mol): 0.22899999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6609999999999999, MAE_h(kcal/mol): 0.55)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.282, MAE_g(kcal/mol): 0.22899999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6609999999999999, MAE_h(kcal/mol): 0.55)"""), +) + +entry( + index = 1085, + label = "O + [CH]=CC=C <=> C=CC=C + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.42482207504028274,B_g=-1.9639251909351934,E_g=-0.243034028883501,L_g=0.33812473958739125,A_g=-0.6932048302276731,K_g=-0.2629288938889248,S_h=0.12836366289977033,B_h=-4.453063089279601,E_h=-0.11968439975812635,L_h=0.3735308552750099,A_h=-0.6781553984457516,K_h=-1.8052354202508107,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.27699999999999997, MAE_g(kcal/mol): 0.223, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.655, MAE_h(kcal/mol): 0.546)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.27699999999999997, MAE_g(kcal/mol): 0.223, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.655, MAE_h(kcal/mol): 0.546)"""), +) + +entry( + index = 1086, + label = "[OH] + C=[C]C=C <=> C=CC=C + [O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.012087926453184931,B_g=-3.0357775366345545,E_g=0.39988385442552526,L_g=0.1987727190446104,A_g=1.2615279654544618,K_g=0.3207662133041032,S_h=0.8123980892505881,B_h=-6.354012309226735,E_h=0.24071760392340008,L_h=0.40363704929758754,A_h=2.5625011293592497,K_h=-1.4995919433159741,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.43700000000000006, MAE_g(kcal/mol): 0.33899999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.9329999999999999, MAE_h(kcal/mol): 0.7140000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.43700000000000006, MAE_g(kcal/mol): 0.33899999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.9329999999999999, MAE_h(kcal/mol): 0.7140000000000001)"""), +) + +entry( + index = 1087, + label = "[OH] + [CH]=CC=C <=> C=CC=C + [O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.08321536755400566,B_g=-2.8416523284276156,E_g=0.4348574730478086,L_g=0.16777220905642418,A_g=1.0087370959953457,K_g=1.146667007543634,S_h=0.8691651616905299,B_h=-5.988391018926245,E_h=0.3226648021163378,L_h=0.3105622147456839,A_h=2.199848674846233,K_h=-0.5413690384600445,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.39899999999999997, MAE_g(kcal/mol): 0.305, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.915, MAE_h(kcal/mol): 0.693)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.39899999999999997, MAE_g(kcal/mol): 0.305, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.915, MAE_h(kcal/mol): 0.693)"""), +) + +entry( + index = 1088, + label = "CC(C)OO + C=C[C]=O <=> C=CC=O + CC(C)O[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.20300972419314947,B_g=-2.9148029761391574,E_g=-0.04294182726668121,L_g=0.3618461040522223,A_g=0.51638683509288,K_g=-0.9002463067247956,S_h=0.26828745922384184,B_h=-5.656064672197841,E_h=0.1198163480153473,L_h=0.5534129821608225,A_h=1.4034236551781127,K_h=-2.795206541885845,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.313, MAE_g(kcal/mol): 0.22699999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.725, MAE_h(kcal/mol): 0.547)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.313, MAE_g(kcal/mol): 0.22699999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.725, MAE_h(kcal/mol): 0.547)"""), +) + +entry( + index = 1089, + label = "COO + C=C[C]=O <=> C=CC=O + CO[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.1278138784946831,B_g=-2.926993529014625,E_g=0.04865225462085408,L_g=0.3206855782580237,A_g=0.5167533580296049,K_g=-0.6560687262787132,S_h=0.4379435961750317,B_h=-5.771013595613483,E_h=0.17882654082804508,L_h=0.49138264034951207,A_h=1.477673871699829,K_h=-2.5754173976494323,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.319, MAE_g(kcal/mol): 0.24600000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.752, MAE_h(kcal/mol): 0.585)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.319, MAE_g(kcal/mol): 0.24600000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.752, MAE_h(kcal/mol): 0.585)"""), +) + +entry( + index = 1090, + label = "CO + C=C[C]=O <=> C=CC=O + C[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.0709588405499273,B_g=-2.1723154718394633,E_g=0.026221050893294413,L_g=0.22149714112154992,A_g=0.31537832613424815,K_g=-0.017050647016439144,S_h=0.7199976569022581,B_h=-4.725030438788161,E_h=0.2272002380169883,L_h=0.3495529247544714,A_h=0.9077087137165132,K_h=-1.6192396907804278,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.247, MAE_g(kcal/mol): 0.191, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.608, MAE_h(kcal/mol): 0.469)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.247, MAE_g(kcal/mol): 0.191, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.608, MAE_h(kcal/mol): 0.469)"""), +) + +entry( + index = 1091, + label = "C + C=C[C]=O <=> C=CC=O + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.4450834629824314,B_g=-0.15256150718234368,E_g=0.10479623806836372,L_g=-0.08487205122800189,A_g=0.37527550445382,K_g=1.231876259873423,S_h=0.623770725094521,B_h=-0.3481308157599791,E_h=0.3086269736397768,L_h=-0.006084280749632197,A_h=0.21415935192831884,K_h=0.2406369688773206,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.141, MAE_g(kcal/mol): 0.111, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.255, MAE_h(kcal/mol): 0.17600000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.141, MAE_g(kcal/mol): 0.111, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.255, MAE_h(kcal/mol): 0.17600000000000002)"""), +) + +entry( + index = 1092, + label = "C=C + C=C[C]=O <=> C=CC=O + [CH]=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.3665156062660966,B_g=-0.07680854662005561,E_g=0.04978114526596656,L_g=-0.058885575014211364,A_g=0.33900439463553084,K_g=0.9704501100250699,S_h=0.5577965964840514,B_h=-0.23117334665108547,E_h=0.238694397312679,L_h=-0.036058526514988885,A_h=0.30315112096510777,K_h=0.12881082088257464,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.126, MAE_g(kcal/mol): 0.092, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.134, MAE_h(kcal/mol): 0.10099999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.126, MAE_g(kcal/mol): 0.092, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.134, MAE_h(kcal/mol): 0.10099999999999999)"""), +) + +entry( + index = 1093, + label = "O + C=C[C]=O <=> C=CC=O + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.2185576271690168,B_g=-2.345365611184725,E_g=0.094394317124113,L_g=0.2645782471041866,A_g=-0.03647636266285519,K_g=0.027547863924238306,S_h=0.11635637149266487,B_h=-5.080623661539856,E_h=0.4855769170317908,L_h=0.3409249748239689,A_h=0.33000259130956894,K_h=-1.5543064873102568,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.32899999999999996, MAE_g(kcal/mol): 0.235, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.74, MAE_h(kcal/mol): 0.5710000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.32899999999999996, MAE_g(kcal/mol): 0.235, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.74, MAE_h(kcal/mol): 0.5710000000000001)"""), +) + +entry( + index = 1094, + label = "OO + C=C[C]=O <=> C=CC=O + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.10110168686617742,B_g=-2.3450210796242037,E_g=0.003569933403699855,L_g=0.24955080669846852,A_g=0.35607703302817345,K_g=-0.1554057251713284,S_h=0.5481057300370469,B_h=-5.159821937707359,E_h=0.04018557478251049,L_h=0.3868942815479972,A_h=1.283526672116686,K_h=-1.9455917136402177,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.28, MAE_g(kcal/mol): 0.213, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6809999999999999, MAE_h(kcal/mol): 0.539)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.28, MAE_g(kcal/mol): 0.213, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6809999999999999, MAE_h(kcal/mol): 0.539)"""), +) + +entry( + index = 1095, + label = "[O]O + C=C[C]=O <=> C=CC=O + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.1705504529167984,B_g=-4.639887160586982,E_g=0.5774055735988299,L_g=0.3707232895796977,A_g=0.6119247037795746,K_g=-0.9156622614434421,S_h=0.3162726420998568,B_h=-7.907417150112647,E_h=0.678411964501459,L_h=0.5204479092317912,A_h=1.8639230728791907,K_h=-2.9975565247928904,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.575, MAE_g(kcal/mol): 0.45, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.1540000000000001, MAE_h(kcal/mol): 0.922)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.575, MAE_g(kcal/mol): 0.45, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.1540000000000001, MAE_h(kcal/mol): 0.922)"""), +) + +entry( + index = 1096, + label = "[OH] + C=C[C]=O <=> C=CC=O + [O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.11821830801122703,B_g=-2.7719616572387564,E_g=0.4427890293985339,L_g=0.172522346316378,A_g=0.8022307429858413,K_g=0.42243967595157134,S_h=0.782445834861435,B_h=-5.839993212305097,E_h=0.49885237779996416,L_h=0.33709114490582714,A_h=1.992286735778961,K_h=-1.322847252768526,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.37200000000000005, MAE_g(kcal/mol): 0.289, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8290000000000001, MAE_h(kcal/mol): 0.647)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.37200000000000005, MAE_g(kcal/mol): 0.289, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8290000000000001, MAE_h(kcal/mol): 0.647)"""), +) + +entry( + index = 1097, + label = "CC(C)OO + C=C[CH]C <=> C=CCC + CC(C)O[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.8446960904347802,B_g=-1.532447059363988,E_g=2.6116591856327838,L_g=-0.5661533194413777,A_g=-3.0576442950395584,K_g=1.6965540390531637,S_h=-0.24747628687660597,B_h=-4.400203151345146,E_h=2.614693995548866,L_h=-0.36316558662443166,A_h=-2.1216839933602953,K_h=-0.3073954565723813,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 1.6669999999999998, MAE_g(kcal/mol): 1.179, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.905, MAE_h(kcal/mol): 1.354)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 1.6669999999999998, MAE_g(kcal/mol): 1.179, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.905, MAE_h(kcal/mol): 1.354)"""), +) + +entry( + index = 1098, + label = "COO + C=C[CH]C <=> C=CCC + CO[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.26137483663721156,B_g=-2.7661486034623004,E_g=0.11909063260063212,L_g=0.312468134016653,A_g=0.7710029887768857,K_g=-0.9329548135981196,S_h=0.38855096522199345,B_h=-5.704540995809068,E_h=0.061465896488754175,L_h=0.5179115705096554,A_h=1.7397451019168177,K_h=-3.011887571618831,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.423, MAE_g(kcal/mol): 0.32799999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8420000000000001, MAE_h(kcal/mol): 0.6629999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.423, MAE_g(kcal/mol): 0.32799999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8420000000000001, MAE_h(kcal/mol): 0.6629999999999999)"""), +) + +entry( + index = 1099, + label = "COO + [CH2]CC=C <=> C=CCC + CO[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.39149780963326103,B_g=-2.667407324308631,E_g=0.04420999662774913,L_g=0.3424643711582132,A_g=0.4854229773983663,K_g=-0.6046895410086264,S_h=0.24539443659600893,B_h=-5.502594188132421,E_h=0.08592763728576941,L_h=0.5056770348817805,A_h=1.435472420765332,K_h=-2.503432292876676,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.434, MAE_g(kcal/mol): 0.353, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.787, MAE_h(kcal/mol): 0.621)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.434, MAE_g(kcal/mol): 0.353, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.787, MAE_h(kcal/mol): 0.621)"""), +) + +entry( + index = 1100, + label = "CO + C=C[CH]C <=> C=CCC + C[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.07588490881950903,B_g=-2.265800812080499,E_g=0.1132775788241763,L_g=0.18070313826407622,A_g=0.40912756288972546,K_g=-0.2814602935697323,S_h=0.687890247645163,B_h=-4.776248353966087,E_h=0.2927565304795916,L_h=0.3598375583589702,A_h=0.8620179644243958,K_h=-2.129534914664941,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.278, MAE_g(kcal/mol): 0.218, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.617, MAE_h(kcal/mol): 0.465)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.278, MAE_g(kcal/mol): 0.218, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.617, MAE_h(kcal/mol): 0.465)"""), +) + +entry( + index = 1101, + label = "CO + [CH2]CC=C <=> C=CCC + C[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.04849831498742965,B_g=-2.1934418539122826,E_g=-0.02407322648408691,L_g=0.25659537754231976,A_g=0.12035147150296553,K_g=-0.5464417159043162,S_h=0.5243330523610744,B_h=-4.612691158682,E_h=0.13243939795615048,L_h=0.4247047877005308,A_h=0.4601988688929634,K_h=-2.446701872730406,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.26, MAE_g(kcal/mol): 0.205, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.618, MAE_h(kcal/mol): 0.47)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.26, MAE_g(kcal/mol): 0.205, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.618, MAE_h(kcal/mol): 0.47)"""), +) + +entry( + index = 1102, + label = "C=CC + C=C[CH]C <=> C=CCC + [CH2]C=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.005050686068068173,B_g=-0.007220501853479173,E_g=-0.2855653504610504,L_g=0.06947808788555898,A_g=0.43008534441165136,K_g=-0.17475813623039946,S_h=0.06307859741034344,B_h=0.06072552015657001,E_h=-0.11983100893281629,L_h=0.1549365758123206,A_h=0.25057707092129805,K_h=-1.43207841837126,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.147, MAE_g(kcal/mol): 0.10800000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.221, MAE_h(kcal/mol): 0.141)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.147, MAE_g(kcal/mol): 0.10800000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.221, MAE_h(kcal/mol): 0.141)"""), +) + +entry( + index = 1103, + label = "C + C=C[CH]C <=> C=CCC + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.012974911960059022,B_g=-0.07021113375900864,E_g=-0.18743249938234416,L_g=0.07691117304233856,A_g=0.28058796898032723,K_g=0.2785720928283406,S_h=0.04962720563254213,B_h=0.011003018560479428,E_h=-0.0040537436801766314,L_h=0.17547652118638016,A_h=0.10680478376161578,K_h=-0.9659931911144959,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.052000000000000005, MAE_g(kcal/mol): 0.037000000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.315, MAE_h(kcal/mol): 0.192)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.052000000000000005, MAE_g(kcal/mol): 0.037000000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.315, MAE_h(kcal/mol): 0.192)"""), +) + +entry( + index = 1104, + label = "C + [CH2]CC=C <=> C=CCC + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.03040674283069199,B_g=-0.09694531676371783,E_g=-0.1924758549916778,L_g=0.09443829987651998,A_g=0.31463061934332953,K_g=0.3366073346293504,S_h=0.009998745713853393,B_h=-0.005571148638217433,E_h=-0.004163700561194081,L_h=0.18323214652747755,A_h=0.25502665937313745,K_h=-0.8801755107097439,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.057, MAE_g(kcal/mol): 0.042, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.275, MAE_h(kcal/mol): 0.16699999999999998)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.057, MAE_g(kcal/mol): 0.042, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.275, MAE_h(kcal/mol): 0.16699999999999998)"""), +) + +entry( + index = 1105, + label = "[H][H] + C=C[CH]C <=> C=CCC + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.043946100113307254,B_g=0.031154449621610646,E_g=-0.07410360734702635,L_g=0.08180791947698231,A_g=0.11399596378015696,K_g=1.078706324616116,S_h=0.05019165095509837,B_h=0.11597518763847105,E_h=0.13507103264183473,L_h=0.11592387442732958,A_h=0.07815002056846848,K_h=-0.04504566892348174,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.034, MAE_g(kcal/mol): 0.026000000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.2, MAE_h(kcal/mol): 0.127)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.034, MAE_g(kcal/mol): 0.026000000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.2, MAE_h(kcal/mol): 0.127)"""), +) + +entry( + index = 1106, + label = "[H][H] + [CH2]CC=C <=> C=CCC + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.12013155774093064,B_g=-0.009698196905739032,E_g=-0.09064112225205073,L_g=0.10733990724923403,A_g=0.11544739460958732,K_g=1.0669116165123107,S_h=-0.004669502213874349,B_h=0.05528631977557352,E_h=0.09998012667979944,L_h=0.12315903719827774,A_h=0.14759878661908948,K_h=-0.0031594277145680443,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.03, MAE_g(kcal/mol): 0.024, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.16, MAE_h(kcal/mol): 0.102)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.03, MAE_g(kcal/mol): 0.024, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.16, MAE_h(kcal/mol): 0.102)"""), +) + +entry( + index = 1107, + label = "O + C=C[CH]C <=> C=CCC + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.17267628594980242,B_g=-2.956161424319187,E_g=0.10083045989300105,L_g=0.19435245242770896,A_g=0.37892607290359936,K_g=-0.20678491044141523,S_h=1.2159545035020962,B_h=-6.651819525774394,E_h=0.3032830692223288,L_h=0.27396123428434227,A_h=0.6861675898425563,K_h=-2.087113549968409,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.377, MAE_g(kcal/mol): 0.28300000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.855, MAE_h(kcal/mol): 0.675)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.377, MAE_g(kcal/mol): 0.28300000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.855, MAE_h(kcal/mol): 0.675)"""), +) + +entry( + index = 1108, + label = "O + C=[C]CC <=> C=CCC + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.24647201402997995,B_g=-2.2944115925212394,E_g=-0.20364014364431615,L_g=0.28807236734824826,A_g=-0.6005331709061666,K_g=-0.42974081285112997,S_h=0.5165407747263044,B_h=-5.120574661642863,E_h=-0.06917020861871012,L_h=0.2712929473049855,A_h=-0.49882305596502613,K_h=-2.052719037586151,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.287, MAE_g(kcal/mol): 0.23199999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.72, MAE_h(kcal/mol): 0.585)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.287, MAE_g(kcal/mol): 0.23199999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.72, MAE_h(kcal/mol): 0.585)"""), +) + +entry( + index = 1109, + label = "O + [CH2]CC=C <=> C=CCC + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.1206886726047524,B_g=-3.4918933400124037,E_g=0.4451860894047144,L_g=0.21127115118692713,A_g=-0.4768096883853328,K_g=-0.04261928708236336,S_h=0.9755081265518725,B_h=-8.327628366608932,E_h=0.4291763675285737,L_h=0.41606217685255925,A_h=0.29648773397545036,K_h=-2.2762027330247494,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.529, MAE_g(kcal/mol): 0.429, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.171, MAE_h(kcal/mol): 0.932)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.529, MAE_g(kcal/mol): 0.429, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.171, MAE_h(kcal/mol): 0.932)"""), +) + +entry( + index = 1110, + label = "O + [CH]=CCC <=> C=CCC + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.40827722967652386,B_g=-1.96841876213944,E_g=-0.19507083738368963,L_g=0.31638992943960875,A_g=-0.699919530428472,K_g=-0.2902055308399868,S_h=0.09631489731255112,B_h=-4.43894462575696,E_h=-0.012667032693210163,L_h=0.3334698982909859,A_h=-0.5680005950424708,K_h=-1.8591802660779715,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.28300000000000003, MAE_g(kcal/mol): 0.223, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6509999999999999, MAE_h(kcal/mol): 0.534)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.28300000000000003, MAE_g(kcal/mol): 0.223, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6509999999999999, MAE_h(kcal/mol): 0.534)"""), +) + +entry( + index = 1111, + label = "OO + [CH2]CC=C <=> C=CCC + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.38956256852735405,B_g=-4.460261599756876,E_g=2.291032251044636,L_g=-0.16137271858120864,A_g=-1.9318324425955673,K_g=0.6487382675442165,S_h=0.7349078099682244,B_h=-10.054112668675046,E_h=2.1406332291889694,L_h=0.15594817911768113,A_h=-0.3414381069353837,K_h=-2.1332587877020655,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 1.187, MAE_g(kcal/mol): 0.887, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.8869999999999998, MAE_h(kcal/mol): 1.5019999999999998)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 1.187, MAE_g(kcal/mol): 0.887, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.8869999999999998, MAE_h(kcal/mol): 1.5019999999999998)"""), +) + +entry( + index = 1112, + label = "[O]O + C=C[CH]C <=> C=CCC + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6404841710091733,B_g=-4.96931797611526,E_g=0.26251105774105854,L_g=0.5583976941002802,A_g=0.8790246286884279,K_g=-1.9176993181554578,S_h=-0.19194806196279407,B_h=-8.211939066861106,E_h=0.30552618959508465,L_h=0.7562541058030785,A_h=2.0843426365667694,K_h=-4.284345251046427,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.593, MAE_g(kcal/mol): 0.475, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.172, MAE_h(kcal/mol): 0.932)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.593, MAE_g(kcal/mol): 0.475, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.172, MAE_h(kcal/mol): 0.932)"""), +) + +entry( + index = 1113, + label = "C + C=[C]CO <=> C=CCO + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.05810854638835473,B_g=-0.31865504118856813,E_g=-0.1287521772126987,L_g=0.09163073418120778,A_g=0.49924089211289246,K_g=0.44723861785037344,S_h=0.08460815471356002,B_h=-0.5287239971430379,E_h=-0.006524108273701994,L_h=0.14872767726420197,A_h=0.7998703352733335,K_h=-0.6387761741240356,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.069, MAE_g(kcal/mol): 0.046, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.161, MAE_h(kcal/mol): 0.111)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.069, MAE_g(kcal/mol): 0.046, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.161, MAE_h(kcal/mol): 0.111)"""), +) + +entry( + index = 1114, + label = "[H][H] + C=[C]CO <=> C=CCO + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.23582818794749083,B_g=0.07175786055198742,E_g=-0.09276695528505476,L_g=0.12126777884477762,A_g=0.12841497611091182,K_g=1.0941589316284348,S_h=-0.154056920764181,B_h=0.08964417986415919,E_h=0.05830646877418613,L_h=0.1455975713845719,A_h=0.29993304958066375,K_h=0.018003606651923704,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.039, MAE_g(kcal/mol): 0.033, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.124, MAE_h(kcal/mol): 0.08199999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.039, MAE_g(kcal/mol): 0.033, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.124, MAE_h(kcal/mol): 0.08199999999999999)"""), +) + +entry( + index = 1115, + label = "O + C=[C]CO <=> C=CCO + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.48088542344171287,B_g=-2.851753700563752,E_g=0.10256777861307675,L_g=0.3815723685067527,A_g=-0.1102794212017672,K_g=-0.46052140907728134,S_h=0.3717422233437927,B_h=-7.291145484303517,E_h=0.13013030345478405,L_h=0.5897867184013947,A_h=0.6560100826088372,K_h=-2.7083186145058566,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.354, MAE_g(kcal/mol): 0.249, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.9740000000000001, MAE_h(kcal/mol): 0.728)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.354, MAE_g(kcal/mol): 0.249, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.9740000000000001, MAE_h(kcal/mol): 0.728)"""), +) + +entry( + index = 1116, + label = "[O]O + C=[C]CO <=> C=CCO + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.9401679849928644,B_g=-4.33723451081582,E_g=0.2628189370079074,L_g=0.5758954990995236,A_g=0.5296916176959914,K_g=-1.6866359283853896,S_h=-0.5316855024717745,B_h=-7.474406952665932,E_h=0.2943692314011808,L_h=0.7224167082846421,A_h=1.8342860282156206,K_h=-3.809177585417621,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.504, MAE_g(kcal/mol): 0.40399999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.097, MAE_h(kcal/mol): 0.888)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.504, MAE_g(kcal/mol): 0.40399999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.097, MAE_h(kcal/mol): 0.888)"""), +) + +entry( + index = 1117, + label = "COO + C=C[O] <=> C=CO + CO[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.7298131411477492,B_g=-2.775355659632828,E_g=-0.32651329295194853,L_g=0.5633310928285965,A_g=0.08929964830363785,K_g=-1.7088765401858526,S_h=-0.3568760530302335,B_h=-5.151912372732836,E_h=-0.21356558477082457,L_h=0.7718459915313528,A_h=0.9746138105862638,K_h=-3.9995495987524983,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.301, MAE_g(kcal/mol): 0.23, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.754, MAE_h(kcal/mol): 0.569)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.301, MAE_g(kcal/mol): 0.23, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.754, MAE_h(kcal/mol): 0.569)"""), +) + +entry( + index = 1118, + label = "C + C=C[O] <=> C=CO + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5570782115280708,B_g=-0.07787879359529212,E_g=-0.3853915375074254,L_g=0.27115366858903006,A_g=-0.3934843639503097,K_g=-0.2532526883593893,S_h=-0.5941043585960133,B_h=0.23627534593029512,E_h=-0.16136538812247417,L_h=0.3339756999436661,A_h=-0.46659835936817895,K_h=-1.552239297947129,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.14400000000000002, MAE_g(kcal/mol): 0.12, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.449, MAE_h(kcal/mol): 0.29)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.14400000000000002, MAE_g(kcal/mol): 0.12, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.449, MAE_h(kcal/mol): 0.29)"""), +) + +entry( + index = 1119, + label = "[H][H] + C=C[O] <=> C=CO + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.7851434436757296,B_g=-0.0008210113782636216,E_g=-0.4136064731765029,L_g=0.3628283855226448,A_g=-0.5395584151526238,K_g=0.18484484744906682,S_h=-0.8644076939718417,B_h=0.4327243095560701,E_h=-0.15047965690174667,L_h=0.3658045517688504,A_h=-0.4963966741239077,K_h=-1.0791241607639823,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.195, MAE_g(kcal/mol): 0.156, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.39899999999999997, MAE_h(kcal/mol): 0.295)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.195, MAE_g(kcal/mol): 0.156, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.39899999999999997, MAE_h(kcal/mol): 0.295)"""), +) + +entry( + index = 1120, + label = "[H][H] + [CH]=CO <=> C=CO + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.12224272985646567,B_g=0.5156537892194304,E_g=-0.10096973860895647,L_g=0.06654590439176034,A_g=-0.013685966457305193,K_g=1.4171682653052937,S_h=0.0687963552232508,B_h=0.580608984065805,E_h=0.06216962052726585,L_h=0.05284527701698615,A_h=0.13367091502354592,K_h=0.4481842470271235,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.075, MAE_g(kcal/mol): 0.059000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.132, MAE_h(kcal/mol): 0.107)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.075, MAE_g(kcal/mol): 0.059000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.132, MAE_h(kcal/mol): 0.107)"""), +) + +entry( + index = 1121, + label = "O + C=C[O] <=> C=CO + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.7929797040629066,B_g=-2.5634540889947344,E_g=-0.06738890714622744,L_g=0.46901741075056286,A_g=-0.05321179995371098,K_g=-1.4677191087383825,S_h=-0.5563671570308246,B_h=-5.126695594686168,E_h=0.3337851080165692,L_h=0.5619529665865111,A_h=0.35958832276199726,K_h=-3.3034712287009027,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.335, MAE_g(kcal/mol): 0.247, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.769, MAE_h(kcal/mol): 0.579)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.335, MAE_g(kcal/mol): 0.247, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.769, MAE_h(kcal/mol): 0.579)"""), +) + +entry( + index = 1122, + label = "[O]O + C=C[O] <=> C=CO + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-1.4645523505650802,B_g=-5.051800297795816,E_g=-0.17977950046352967,L_g=0.8897930725694034,A_g=0.3293501804821987,K_g=-2.8896961549735063,S_h=-1.1566071095876116,B_h=-7.967768816873759,E_h=-0.11399596378015696,L_h=1.0498169867434646,A_h=1.6503648185671003,K_h=-5.297671214209568,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.606, MAE_g(kcal/mol): 0.48200000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.214, MAE_h(kcal/mol): 0.966)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.606, MAE_g(kcal/mol): 0.48200000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.214, MAE_h(kcal/mol): 0.966)"""), +) + +entry( + index = 1123, + label = "[OH] + C=C[O] <=> C=CO + [O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6864754691094052,B_g=-2.808789881920867,E_g=-0.10293430154980159,L_g=0.5184613549147425,A_g=0.2282631545334903,K_g=-0.9689986791956394,S_h=-0.21599196661194298,B_h=-5.350062002785014,E_h=-0.0065680910261089725,L_h=0.7089799774243098,A_h=1.0829653211408585,K_h=-3.00243127985133,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.331, MAE_g(kcal/mol): 0.24600000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.772, MAE_h(kcal/mol): 0.583)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.331, MAE_g(kcal/mol): 0.24600000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.772, MAE_h(kcal/mol): 0.583)"""), +) + +entry( + index = 1124, + label = "CC(=O)COO + [CH]=O <=> C=O + CC(=O)CO[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5096941262682846,B_g=-0.17712587440164188,E_g=-0.3990555125885271,L_g=0.28204673026849203,A_g=0.39102866027425337,K_g=0.0008283418369981184,S_h=-0.403615057921384,B_h=-0.4040548854454538,E_h=-0.2929324614892195,L_h=0.31913885146504495,A_h=0.9061473260060655,K_h=-0.9416194158222946,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.087, MAE_g(kcal/mol): 0.065, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.142, MAE_h(kcal/mol): 0.11800000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.087, MAE_g(kcal/mol): 0.065, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.142, MAE_h(kcal/mol): 0.11800000000000001)"""), +) + +entry( + index = 1125, + label = "CC(=O)OO + [CH]=O <=> C=O + CC(=O)O[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.319094868712638,B_g=-0.2882996115690177,E_g=-0.1456342236782444,L_g=0.021778792900189466,A_g=0.9415900939873566,K_g=0.722768570303898,S_h=0.6160150997534237,B_h=-0.5791355618601711,E_h=-0.033984006693126345,L_h=-0.003394002394071936,A_h=1.1326145181496041,K_h=0.06527040457195792,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.19899999999999998, MAE_g(kcal/mol): 0.145, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.21100000000000002, MAE_h(kcal/mol): 0.147)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.19899999999999998, MAE_g(kcal/mol): 0.145, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.21100000000000002, MAE_h(kcal/mol): 0.147)"""), +) + +entry( + index = 1126, + label = "CO + [CH]=O <=> C=O + C[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.031198432374017624,B_g=-2.0177380885051335,E_g=-0.0944309694177855,L_g=0.2968395959947062,A_g=0.4205190957631333,K_g=0.060139083457810286,S_h=0.5781606108484831,B_h=-4.3474165179980355,E_h=0.101996002831786,L_h=0.4528610796997323,A_h=0.8071201589617506,K_h=-1.504891864981015,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.253, MAE_g(kcal/mol): 0.184, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.606, MAE_h(kcal/mol): 0.442)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.253, MAE_g(kcal/mol): 0.184, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.606, MAE_h(kcal/mol): 0.442)"""), +) + +entry( + index = 1127, + label = "C + [CH]=O <=> C=O + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.14575884147673085,B_g=-0.2065869880555838,E_g=-0.05904684510637029,L_g=0.04505299938221624,A_g=0.26919643610691946,K_g=1.041892760851474,S_h=0.29005892166529684,B_h=-0.3390117250942653,E_h=0.1432298332133295,L_h=0.13219016235917758,A_h=0.16753030391818582,K_h=0.04092595111469464,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.07400000000000001, MAE_g(kcal/mol): 0.057999999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.27399999999999997, MAE_h(kcal/mol): 0.179)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.07400000000000001, MAE_g(kcal/mol): 0.057999999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.27399999999999997, MAE_h(kcal/mol): 0.179)"""), +) + +entry( + index = 1128, + label = "O + [CH]=O <=> C=O + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.11052132634000558,B_g=-2.264972470243501,E_g=0.11711140874231803,L_g=0.21716484000946243,A_g=0.7847402684453325,K_g=0.29542481745894833,S_h=0.6734712353144081,B_h=-4.803070502475611,E_h=0.4705421461673382,L_h=0.27048659684419085,A_h=0.92398966256583,K_h=-1.0473246307737358,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.335, MAE_g(kcal/mol): 0.21899999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6920000000000001, MAE_h(kcal/mol): 0.491)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.335, MAE_g(kcal/mol): 0.21899999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6920000000000001, MAE_h(kcal/mol): 0.491)"""), +) + +entry( + index = 1129, + label = "O=COO + [CH]=O <=> C=O + [O]OC=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.2999843627918053,B_g=-0.4520693901564067,E_g=-0.06409753117443846,L_g=0.041673657905613296,A_g=0.8843172198947346,K_g=0.819464651470643,S_h=0.5370953810178329,B_h=-0.801812906837975,E_h=0.05642987133815499,L_h=0.05539627665659097,A_h=1.0940782965823554,K_h=0.05994849153071337,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.19399999999999998, MAE_g(kcal/mol): 0.134, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.20600000000000002, MAE_h(kcal/mol): 0.146)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.19399999999999998, MAE_g(kcal/mol): 0.134, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.20600000000000002, MAE_h(kcal/mol): 0.146)"""), +) + +entry( + index = 1130, + label = "OO + [CH]=O <=> C=O + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.10584449366739675,B_g=-2.24736470836324,E_g=-0.074880635972883,L_g=0.2868701721157908,A_g=0.5389793089125987,K_g=-0.0024850255109943546,S_h=0.5728460282659731,B_h=-4.904040241084568,E_h=-0.07040905614484005,L_h=0.4393217224171171,A_h=1.407499390234493,K_h=-1.7283828908783478,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.263, MAE_g(kcal/mol): 0.193, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.648, MAE_h(kcal/mol): 0.5)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.263, MAE_g(kcal/mol): 0.193, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.648, MAE_h(kcal/mol): 0.5)"""), +) + +entry( + index = 1131, + label = "[O]O + [CH]=O <=> C=O + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3626011413018754,B_g=-4.507308483914876,E_g=0.3784129407921846,L_g=0.4612617854094654,A_g=0.6643081618962874,K_g=-1.0161775116108598,S_h=0.1315157601556039,B_h=-7.622643489194922,E_h=0.4815085124341451,L_h=0.6107518303820552,A_h=1.8526781491804727,K_h=-3.005847273621605,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.5589999999999999, MAE_g(kcal/mol): 0.433, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.139, MAE_h(kcal/mol): 0.899)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.5589999999999999, MAE_g(kcal/mol): 0.433, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.139, MAE_h(kcal/mol): 0.899)"""), +) + +entry( + index = 1132, + label = "C=CC + [C]=O <=> C=[C]C + [CH]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.03369811880248097,B_g=-0.007447746074248567,E_g=-0.16262622702480756,L_g=0.09170403876855274,A_g=0.16105750885562528,K_g=0.4605727222884227,S_h=0.04000231331414807,B_h=0.1460300684499072,E_h=0.01774704059621632,L_h=0.13503438034816226,A_h=0.10469361164608076,K_h=-0.6048288197245818,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.04, MAE_g(kcal/mol): 0.03, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.21600000000000003, MAE_h(kcal/mol): 0.132)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.04, MAE_g(kcal/mol): 0.03, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.21600000000000003, MAE_h(kcal/mol): 0.132)"""), +) + +entry( + index = 1133, + label = "C=CC=C + [O]O <=> C=[C]C=C + OO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.0631812238326264,B_g=-1.549189827113578,E_g=0.05688435977969379,L_g=0.15205570552966347,A_g=0.6799513608357033,K_g=-0.24867115165032894,S_h=0.13068741831860578,B_h=-2.0190868929122803,E_h=0.1571503743501386,L_h=0.14314186770851553,A_h=0.8322196496686669,K_h=-1.256645879937287,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.28, MAE_g(kcal/mol): 0.23, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.384, MAE_h(kcal/mol): 0.313)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.28, MAE_g(kcal/mol): 0.23, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.384, MAE_h(kcal/mol): 0.313)"""), +) + +entry( + index = 1134, + label = "C=CC=C + [C]=O <=> C=[C]C=C + [CH]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.2644902815993726,B_g=-0.09610964446798521,E_g=-0.20418259759066892,L_g=0.1584332046286755,A_g=0.18614233864507276,K_g=0.2009718566649594,S_h=-0.19412520820693954,B_h=0.031198432374017624,E_h=-0.05640787996195151,L_h=0.18781368323653794,A_h=0.2361140758381362,K_h=-0.8376661805083981,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.05, MAE_g(kcal/mol): 0.043, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.174, MAE_h(kcal/mol): 0.10800000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.05, MAE_g(kcal/mol): 0.043, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.174, MAE_h(kcal/mol): 0.10800000000000001)"""), +) + +entry( + index = 1135, + label = "C=CC=C + [O][O] <=> C=[C]C=C + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=1.1973058164815367,B_g=0.45552936667908905,E_g=0.1591149372909837,L_g=-0.2921774242395664,A_g=0.3594343831285729,K_g=2.232799086857795,S_h=1.411487159786059,B_h=0.5823756246208187,E_h=0.403644379756322,L_h=-0.11261050707933712,A_h=-0.44646158922451673,K_h=1.212186647712565,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.27699999999999997, MAE_g(kcal/mol): 0.21, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.488, MAE_h(kcal/mol): 0.33)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.27699999999999997, MAE_g(kcal/mol): 0.21, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.488, MAE_h(kcal/mol): 0.33)"""), +) + +entry( + index = 1136, + label = "C=CCO + [O]O <=> C=[C]CO + OO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.05680372473361433,B_g=-4.016431645218044,E_g=0.19048930067462921,L_g=0.39798526561329056,A_g=0.46258859844040934,K_g=-1.2900581108491223,S_h=0.29893610719277225,B_h=-6.5709865573091,E_h=0.4120817377597276,L_h=0.5272579053961385,A_h=0.7333830745514491,K_h=-3.103225087450659,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.529, MAE_g(kcal/mol): 0.409, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.996, MAE_h(kcal/mol): 0.757)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.529, MAE_g(kcal/mol): 0.409, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.996, MAE_h(kcal/mol): 0.757)"""), +) + +entry( + index = 1137, + label = "CC(=O)OO + [O][O] <=> CC(=O)O[O] + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.1308633493282337,B_g=0.02121434757763322,E_g=-0.24727103403204007,L_g=0.07044570843851254,A_g=0.278828658884048,K_g=0.6006651191633877,S_h=0.2109925937550163,B_h=0.06738157668749295,E_h=-0.057522109689594994,L_h=0.13909545448707342,A_h=0.3198059232098841,K_h=-0.4556539844775755,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.066, MAE_g(kcal/mol): 0.05, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.254, MAE_h(kcal/mol): 0.158)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.066, MAE_g(kcal/mol): 0.05, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.254, MAE_h(kcal/mol): 0.158)"""), +) + +entry( + index = 1138, + label = "COO + CC(C)(C)[O] <=> CC(C)(C)O + CO[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.8779983644655984,B_g=-2.6597689863072858,E_g=-0.26472485627887654,L_g=0.5605748403444256,A_g=0.2963851075531674,K_g=-1.8109018648525765,S_h=-0.5390965962523505,B_h=-5.030182774987786,E_h=-0.13057013097885384,L_h=0.7530653562535724,A_h=1.482812523272711,K_h=-3.987065827527651,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.27899999999999997, MAE_g(kcal/mol): 0.215, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7240000000000001, MAE_h(kcal/mol): 0.545)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.27899999999999997, MAE_g(kcal/mol): 0.215, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7240000000000001, MAE_h(kcal/mol): 0.545)"""), +) + +entry( + index = 1139, + label = "COO + [CH2]C(C)(C)O <=> CC(C)(C)O + CO[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5649731155851236,B_g=-4.179563673895532,E_g=0.1314791078619314,L_g=0.5021144319368152,A_g=0.5212102769401789,K_g=-1.40491906875995,S_h=0.28698745945554277,B_h=-8.900657656343268,E_h=-0.0014221089944923446,L_h=0.8746923275763404,A_h=2.1784144135065646,K_h=-4.112944464916427,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.475, MAE_g(kcal/mol): 0.37, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.176, MAE_h(kcal/mol): 0.9129999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.475, MAE_g(kcal/mol): 0.37, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.176, MAE_h(kcal/mol): 0.9129999999999999)"""), +) + +entry( + index = 1140, + label = "CC + CC(C)(C)[O] <=> CC(C)(C)O + C[CH2]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.04170297974055128,B_g=-0.1080802835814182,E_g=-0.02663155658242623,L_g=0.006941944421568302,A_g=0.4570687630133334,K_g=0.5117686460901472,S_h=0.2028484541009905,B_h=-0.15292069966033403,E_h=0.2575043544253974,L_h=0.019235123719319135,A_h=0.7216323492000509,K_h=-0.3479402238328822,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.10300000000000001, MAE_g(kcal/mol): 0.079, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.17800000000000002, MAE_h(kcal/mol): 0.127)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.10300000000000001, MAE_g(kcal/mol): 0.079, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.17800000000000002, MAE_h(kcal/mol): 0.127)"""), +) + +entry( + index = 1141, + label = "CC + [CH2]C(C)(C)O <=> CC(C)(C)O + C[CH2]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.05069012214904414,B_g=0.23064555362220174,E_g=-0.21423998697439825,L_g=0.09179933473210121,A_g=-0.45594720282695533,K_g=0.2040286579572445,S_h=0.016676793620979815,B_h=0.563103848607827,E_h=0.13878757522022456,L_h=0.07522516753340434,A_h=-0.8744211006031641,K_h=-0.7053733917269375,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.09, MAE_g(kcal/mol): 0.069, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.27899999999999997, MAE_h(kcal/mol): 0.19899999999999998)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.09, MAE_g(kcal/mol): 0.069, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.27899999999999997, MAE_h(kcal/mol): 0.19899999999999998)"""), +) + +entry( + index = 1142, + label = "CO + CC(C)(C)[O] <=> CC(C)(C)O + C[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6614712743660373,B_g=-2.245510102303412,E_g=-0.38984112595926484,L_g=0.512296439119031,A_g=-0.8025752745463628,K_g=-1.4008799859972425,S_h=-0.15657126811011335,B_h=-4.3828739468967965,E_h=-0.09654214153332052,L_h=0.6051660208263686,A_h=-0.8748535976684992,K_h=-3.3677960040961104,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.285, MAE_g(kcal/mol): 0.23199999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7040000000000001, MAE_h(kcal/mol): 0.573)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.285, MAE_g(kcal/mol): 0.23199999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7040000000000001, MAE_h(kcal/mol): 0.573)"""), +) + +entry( + index = 1143, + label = "CO + [CH2]C(C)(C)O <=> CC(C)(C)O + C[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.428663235417159,B_g=-3.6188862071288237,E_g=-0.036403058075510225,L_g=0.4929293671424908,A_g=-0.20397734474610302,K_g=-1.2412812384297822,S_h=0.42837734752651363,B_h=-7.927253371448196,E_h=0.03460709568555855,L_h=0.7901941297437979,A_h=0.7614294096696332,K_h=-3.718690402798995,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.396, MAE_g(kcal/mol): 0.295, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.028, MAE_h(kcal/mol): 0.7809999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.396, MAE_g(kcal/mol): 0.295, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.028, MAE_h(kcal/mol): 0.7809999999999999)"""), +) + +entry( + index = 1144, + label = "CO + CC(C)(C)[O] <=> CC(C)(C)O + [CH2]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.12814374913773544,B_g=1.588063249782614,E_g=-0.2610303050766902,L_g=0.014814857102417672,A_g=-0.26473951719634553,K_g=0.5734324649647328,S_h=-0.061949706765230955,B_h=2.478112888407724,E_h=0.26990749060416563,L_h=-0.012139239664326404,A_h=-0.6605842888591631,K_h=-0.29146636974232015,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.293, MAE_g(kcal/mol): 0.23600000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.677, MAE_h(kcal/mol): 0.509)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.293, MAE_g(kcal/mol): 0.23600000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.677, MAE_h(kcal/mol): 0.509)"""), +) + +entry( + index = 1145, + label = "CO + [CH2]C(C)(C)O <=> CC(C)(C)O + [CH2]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3445828737324827,B_g=-1.5524225594154912,E_g=-0.19818628234585067,L_g=0.3381540614223292,A_g=-0.9121656326270873,K_g=-0.6456521444169934,S_h=0.20366213502051966,B_h=-3.426403021678411,E_h=-0.051151941049317425,L_h=0.4713998098392743,A_h=-1.1404947612891878,K_h=-2.529338134044387,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.213, MAE_g(kcal/mol): 0.16699999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.56, MAE_h(kcal/mol): 0.462)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.213, MAE_g(kcal/mol): 0.16699999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.56, MAE_h(kcal/mol): 0.462)"""), +) + +entry( + index = 1146, + label = "C + CC(C)(C)[O] <=> CC(C)(C)O + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.08335464626996109,B_g=-0.06716166292545805,E_g=-0.090054685553291,L_g=0.051884986922767086,A_g=0.7186122002014383,K_g=0.6382850333888243,S_h=0.09849937401543113,B_h=-0.16093289105713884,E_h=-0.010812426633382517,L_h=0.12251395682964204,A_h=1.298326868301635,K_h=-0.40487589682371744,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.106, MAE_g(kcal/mol): 0.08199999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.22399999999999998, MAE_h(kcal/mol): 0.146)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.106, MAE_g(kcal/mol): 0.08199999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.22399999999999998, MAE_h(kcal/mol): 0.146)"""), +) + +entry( + index = 1147, + label = "C + [CH2]C(C)(C)O <=> CC(C)(C)O + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.032847785589279366,B_g=-1.1885899010462202,E_g=-0.055081066931007616,L_g=0.14569286734812037,A_g=0.5883866007831059,K_g=0.33174724048837917,S_h=0.45228197345970705,B_h=-2.7654595403412574,E_h=0.019931517299096313,L_h=0.35082109411553936,A_h=1.1929808458281836,K_h=-1.2749133831036525,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.191, MAE_g(kcal/mol): 0.14400000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.42, MAE_h(kcal/mol): 0.341)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.191, MAE_g(kcal/mol): 0.14400000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.42, MAE_h(kcal/mol): 0.341)"""), +) + +entry( + index = 1148, + label = "C=O + CC(C)(C)[O] <=> CC(C)(C)O + [CH]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.7610848781091117,B_g=0.28512552293698057,E_g=-0.4683649999231927,L_g=0.32469533918579335,A_g=0.6505782126865752,K_g=-0.5953871888745501,S_h=-1.001289349921097,B_h=0.9628410938586623,E_h=-0.14281932752419768,L_h=0.3328248179223502,A_h=1.346422008058667,K_h=-1.5637481181602886,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.18600000000000003, MAE_g(kcal/mol): 0.155, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.33799999999999997, MAE_h(kcal/mol): 0.271)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.18600000000000003, MAE_g(kcal/mol): 0.155, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.33799999999999997, MAE_h(kcal/mol): 0.271)"""), +) + +entry( + index = 1149, + label = "C=O + [CH2]C(C)(C)O <=> CC(C)(C)O + [CH]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6218648058235519,B_g=-1.4702994302129258,E_g=-0.17080701897250578,L_g=0.35530733486105126,A_g=0.8132044397113828,K_g=-0.4474365402362048,S_h=-0.34775696236451975,B_h=-3.286713800033844,E_h=-0.19346546692083486,L_h=0.5515803674771983,A_h=2.288928409387836,K_h=-2.211819313959666,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.155, MAE_g(kcal/mol): 0.11199999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.442, MAE_h(kcal/mol): 0.327)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.155, MAE_g(kcal/mol): 0.11199999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.442, MAE_h(kcal/mol): 0.327)"""), +) + +entry( + index = 1150, + label = "[H][H] + CC(C)(C)[O] <=> CC(C)(C)O + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.39106531256792587,B_g=-0.06745488127483792,E_g=-0.17821811275308186,L_g=0.19176480049443165,A_g=0.11922258085785306,K_g=0.6936959709628844,S_h=-0.33376311664036573,B_h=0.02899196429493414,E_h=0.022922344462770937,L_h=0.2008985520776144,A_h=0.2269656633374844,K_h=-0.40601944838629894,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.062, MAE_g(kcal/mol): 0.05, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.161, MAE_h(kcal/mol): 0.114)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.062, MAE_g(kcal/mol): 0.05, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.161, MAE_h(kcal/mol): 0.114)"""), +) + +entry( + index = 1151, + label = "[H][H] + [CH2]C(C)(C)O <=> CC(C)(C)O + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.10966366266806947,B_g=-0.713752106060467,E_g=-0.17205319695737023,L_g=0.1412872616486879,A_g=0.20861019466630487,K_g=0.9427629673848761,S_h=0.5626566906250228,B_h=-1.2812615603677264,E_h=-0.009236378005465744,L_h=0.1731527657675447,A_h=0.23534437767101404,K_h=-0.2947577457141092,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.11699999999999999, MAE_g(kcal/mol): 0.09, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.257, MAE_h(kcal/mol): 0.207)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.11699999999999999, MAE_g(kcal/mol): 0.09, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.257, MAE_h(kcal/mol): 0.207)"""), +) + +entry( + index = 1152, + label = "O + CC(C)(C)[O] <=> CC(C)(C)O + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.9139542645583044,B_g=-2.0086189978394193,E_g=-0.5092103159918079,L_g=0.5267521037434583,A_g=-1.6486348303057594,K_g=-1.1151313740678295,S_h=-0.5446897362667715,B_h=-4.190324787317773,E_h=-0.19037201333487727,L_h=0.5278003593424914,A_h=-2.097185600269608,K_h=-2.9318023099444552,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.35, MAE_g(kcal/mol): 0.298, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.731, MAE_h(kcal/mol): 0.613)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.35, MAE_g(kcal/mol): 0.298, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.731, MAE_h(kcal/mol): 0.613)"""), +) + +entry( + index = 1153, + label = "O + [CH2]C(C)(C)O <=> CC(C)(C)O + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.2642996896722757,B_g=-2.543925746926035,E_g=0.3204803254134578,L_g=0.2578049032335117,A_g=-1.2181316497462418,K_g=0.09548655547555299,S_h=0.6902799771926089,B_h=-6.671127954081058,E_h=0.4423052191220572,L_h=0.42353191430301135,A_h=-1.1799326292807797,K_h=-2.0515608251061006,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.389, MAE_g(kcal/mol): 0.307, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.941, MAE_h(kcal/mol): 0.7340000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.389, MAE_g(kcal/mol): 0.307, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.941, MAE_h(kcal/mol): 0.7340000000000001)"""), +) + +entry( + index = 1154, + label = "OO + CC(C)(C)[O] <=> CC(C)(C)O + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-1.11891389077483,B_g=-0.8502379172380599,E_g=-0.48492450620442057,L_g=0.48244681115216065,A_g=-0.14984923745057996,K_g=-1.0542812361127731,S_h=-0.6731486951300902,B_h=-3.077509838210044,E_h=-0.4514756229989124,L_h=0.6278537906096358,A_h=0.961404323946701,K_h=-3.0477261843717844,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.175, MAE_g(kcal/mol): 0.132, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.433, MAE_h(kcal/mol): 0.322)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.175, MAE_g(kcal/mol): 0.132, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.433, MAE_h(kcal/mol): 0.322)"""), +) + +entry( + index = 1155, + label = "OO + [CH2]C(C)(C)O <=> CC(C)(C)O + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-1.0288152224691318,B_g=-2.5352538142431253,E_g=0.06891364256300274,L_g=0.45275845327744935,A_g=0.3729297576587811,K_g=-0.6787418351445113,S_h=-0.1362512364980887,B_h=-7.138063514551023,E_h=-0.1796402217475742,L_h=0.8028098492258665,A_h=2.242042795321995,K_h=-3.289345434719528,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.33799999999999997, MAE_g(kcal/mol): 0.275, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.966, MAE_h(kcal/mol): 0.74)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.33799999999999997, MAE_g(kcal/mol): 0.275, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.966, MAE_h(kcal/mol): 0.74)"""), +) + +entry( + index = 1156, + label = "[O]O + CC(C)(C)[O] <=> CC(C)(C)O + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-1.2711235359379178,B_g=-5.002224405374415,E_g=0.04758933810435208,L_g=0.7634086335279472,A_g=0.7253049090260337,K_g=-2.6939142630925708,S_h=-0.8965444250638748,B_h=-8.118981519648955,E_h=0.062140298692327865,L_h=0.9045419555432107,A_h=2.2786364453246026,K_h=-4.996308725175676,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.573, MAE_g(kcal/mol): 0.451, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.194, MAE_h(kcal/mol): 0.9670000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.573, MAE_g(kcal/mol): 0.451, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.194, MAE_h(kcal/mol): 0.9670000000000001)"""), +) + +entry( + index = 1157, + label = "[O]O + [CH2]C(C)(C)O <=> CC(C)(C)O + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.2960112541577081,B_g=-5.537604459048375,E_g=0.044188005251545634,L_g=0.6031574751331166,A_g=0.5897427356489878,K_g=-2.077430013980139,S_h=0.721485740025361,B_h=-9.35906056284628,E_h=0.09799357236275084,L_h=0.7249603774655126,A_h=1.6290405141084499,K_h=-4.357693821143799,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.6559999999999999, MAE_g(kcal/mol): 0.5329999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.368, MAE_h(kcal/mol): 1.113)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.6559999999999999, MAE_g(kcal/mol): 0.5329999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.368, MAE_h(kcal/mol): 1.113)"""), +) + +entry( + index = 1158, + label = "[OH] + CC(C)(C)[O] <=> CC(C)(C)O + [O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.791865474335263,B_g=-2.881354092933649,E_g=0.0657322234722312,L_g=0.5117906374663507,A_g=-0.21239271137330512,K_g=3.0066462936236658,S_h=-0.40988260013937866,B_h=-5.4104869741334705,E_h=0.261514115353167,L_h=0.6686844457607819,A_h=0.6116608072651326,K_h=0.7568185511256347,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.32899999999999996, MAE_g(kcal/mol): 0.26, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.789, MAE_h(kcal/mol): 0.603)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.32899999999999996, MAE_g(kcal/mol): 0.26, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.789, MAE_h(kcal/mol): 0.603)"""), +) + +entry( + index = 1159, + label = "[OH] + [CH2]C(C)(C)O <=> CC(C)(C)O + [O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.36120102368358653,B_g=-4.4315262015176495,E_g=0.1686665250220328,L_g=0.4972543377958438,A_g=0.5679859341250018,K_g=-0.985521533183195,S_h=0.6145856603001968,B_h=-9.343974478770686,E_h=0.006494786438764007,L_h=0.8285397593839497,A_h=1.990336833755585,K_h=-3.5620311691840674,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.504, MAE_g(kcal/mol): 0.391, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.2429999999999999, MAE_h(kcal/mol): 0.9670000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.504, MAE_g(kcal/mol): 0.391, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.2429999999999999, MAE_h(kcal/mol): 0.9670000000000001)"""), +) + +entry( + index = 1160, + label = "CC(C)(C)OO + [CH2]C(=C)C <=> CC(C)(C)O[O] + C=C(C)C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5679492818313293,B_g=-2.512294817486682,E_g=0.4160695073112937,L_g=0.25249765110973615,A_g=0.26243042269497907,K_g=-0.9392883299447247,S_h=-0.08526056554093021,B_h=-5.174600142516103,E_h=0.45548538392668214,L_h=0.4798591592188834,A_h=1.1143176931483005,K_h=-2.9940598959765348,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.48, MAE_g(kcal/mol): 0.359, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.835, MAE_h(kcal/mol): 0.636)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.48, MAE_g(kcal/mol): 0.359, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.835, MAE_h(kcal/mol): 0.636)"""), +) + +entry( + index = 1161, + label = "CC(C)(C)OO + C=C[C]=O <=> CC(C)(C)O[O] + C=CC=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.21642446367727827,B_g=-2.833706111159421,E_g=-0.09890987970456291,L_g=0.36595116094354035,A_g=0.5713652756016047,K_g=-0.9742692790257426,S_h=0.2674004737169678,B_h=-5.5174310366110415,E_h=0.04748671168206911,L_h=0.5526506144524349,A_h=1.400520793519252,K_h=-2.842297408796252,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.303, MAE_g(kcal/mol): 0.218, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6990000000000001, MAE_h(kcal/mol): 0.528)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.303, MAE_g(kcal/mol): 0.218, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6990000000000001, MAE_h(kcal/mol): 0.528)"""), +) + +entry( + index = 1162, + label = "CC(C)(C)OO + [CH2]C=C <=> CC(C)(C)O[O] + C=CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.28029475063094733,B_g=-2.71031249928164,E_g=0.22187099451700926,L_g=0.2740491997891562,A_g=0.47480114269208074,K_g=-0.8003981283022171,S_h=0.21833771340698188,B_h=-5.411014767162354,E_h=0.2533040015705308,L_h=0.505655043505577,A_h=1.3155974290801087,K_h=-2.7829206930468287,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.37200000000000005, MAE_g(kcal/mol): 0.27899999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7509999999999999, MAE_h(kcal/mol): 0.581)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.37200000000000005, MAE_g(kcal/mol): 0.27899999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7509999999999999, MAE_h(kcal/mol): 0.581)"""), +) + +entry( + index = 1163, + label = "CC(C)(C)OO + [CH]=O <=> CC(C)(C)O[O] + C=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.1933481795810829,B_g=-2.7249367644569604,E_g=-0.14504778697948467,L_g=0.38605127879353013,A_g=0.6397877774293961,K_g=-0.5450196069098239,S_h=0.32651329295194853,B_h=-5.36599842007381,E_h=-0.055498903078873923,L_h=0.583871038202656,A_h=1.4520685793402326,K_h=-2.3182062615734154,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.317, MAE_g(kcal/mol): 0.22, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.716, MAE_h(kcal/mol): 0.535)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.317, MAE_g(kcal/mol): 0.22, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.716, MAE_h(kcal/mol): 0.535)"""), +) + +entry( + index = 1164, + label = "CC(C)(C)OO + [CH2]C=CC <=> CC(C)(C)O[O] + CC=CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.43294422331810506,B_g=-2.6561843919861166,E_g=0.31394888668102133,L_g=0.2565074120375058,A_g=0.5456060436085836,K_g=-1.1001772382494563,S_h=0.07960878185663332,B_h=-5.388319666920352,E_h=0.2945598233282778,L_h=0.48166978252630405,A_h=1.4776812021585632,K_h=-3.178743473333443,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.434, MAE_g(kcal/mol): 0.32799999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8009999999999999, MAE_h(kcal/mol): 0.624)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.434, MAE_g(kcal/mol): 0.32799999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8009999999999999, MAE_h(kcal/mol): 0.624)"""), +) + +entry( + index = 1165, + label = "CC(C)(C)OO + C[C]=O <=> CC(C)(C)O[O] + CC=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.34994876952613424,B_g=-2.8401422539283097,E_g=-0.24861250798045295,L_g=0.4289857756014768,A_g=0.7559388960774951,K_g=-1.094400836766673,S_h=0.1939785990322496,B_h=-5.521059613684617,E_h=-0.16248694830885213,L_h=0.5958783296097615,A_h=1.6369647400004406,K_h=-2.859179455261797,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.312, MAE_g(kcal/mol): 0.22, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.721, MAE_h(kcal/mol): 0.546)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.312, MAE_g(kcal/mol): 0.22, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.721, MAE_h(kcal/mol): 0.546)"""), +) + +entry( + index = 1166, + label = "CC(C)(C)OO + CC[C]=O <=> CC(C)(C)O[O] + CCC=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3337411252641622,B_g=-2.8548324932322404,E_g=-0.24581227274387524,L_g=0.4174036508009722,A_g=0.8050969523510295,K_g=-1.1699338835669264,S_h=0.22772803104587205,B_h=-5.551957497250521,E_h=-0.15768549783775684,L_h=0.5798466163574173,A_h=1.7151074301101747,K_h=-2.862815362794107,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.309, MAE_g(kcal/mol): 0.218, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.721, MAE_h(kcal/mol): 0.5479999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.309, MAE_g(kcal/mol): 0.218, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.721, MAE_h(kcal/mol): 0.5479999999999999)"""), +) + +entry( + index = 1167, + label = "CC(C)(C)OO + C[CH]CC <=> CC(C)(C)O[O] + CCCC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4056382645321051,B_g=-2.378367336407429,E_g=0.6106638648772411,L_g=0.1484344589148221,A_g=-0.1690183870412886,K_g=-0.7265217651759602,S_h=0.0917920042733667,B_h=-5.027653766724384,E_h=0.7485278022969191,L_h=0.3283312467181037,A_h=0.6273919717093625,K_h=-2.6646510718244603,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.503, MAE_g(kcal/mol): 0.395, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.846, MAE_h(kcal/mol): 0.662)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.503, MAE_g(kcal/mol): 0.395, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.846, MAE_h(kcal/mol): 0.662)"""), +) + +entry( + index = 1168, + label = "CC(C)(C)OO + [CH2]CCC <=> CC(C)(C)O[O] + CCCC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.418862412089137,B_g=-2.457411672941506,E_g=0.7912717071777688,L_g=0.11471434873613766,A_g=-0.21513430294000688,K_g=-0.3554539440357412,S_h=0.11161356469144555,B_h=-5.172811510584887,E_h=0.8600973842359577,L_h=0.32552368102279144,A_h=0.5754336801992503,K_h=-2.190509670418484,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.518, MAE_g(kcal/mol): 0.41, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.862, MAE_h(kcal/mol): 0.684)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.518, MAE_g(kcal/mol): 0.41, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.862, MAE_h(kcal/mol): 0.684)"""), +) + +entry( + index = 1169, + label = "CC(C)(C)OO + C[CH]C <=> CC(C)(C)O[O] + CCC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.17280823420702338,B_g=-2.723749230141972,E_g=0.12095989957792876,L_g=0.26637420949413826,A_g=0.5429084347942887,K_g=-0.829756615533876,S_h=0.37977640611680097,B_h=-5.459791639581694,E_h=0.1933408491223484,L_h=0.45049334152848997,A_h=1.3779136587820644,K_h=-2.690542252074702,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.33899999999999997, MAE_g(kcal/mol): 0.247, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.728, MAE_h(kcal/mol): 0.561)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.33899999999999997, MAE_g(kcal/mol): 0.247, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.728, MAE_h(kcal/mol): 0.561)"""), +) + +entry( + index = 1170, + label = "CC(C)(C)OO + [CH2]CC <=> CC(C)(C)O[O] + CCC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.34439228180538584,B_g=-2.725559853449393,E_g=0.05180435187668764,L_g=0.3388064722496994,A_g=0.4290590801888218,K_g=-1.0660319614641713,S_h=0.16655535290649776,B_h=-5.368776663934185,E_h=0.14686574074563982,L_h=0.5124723701286589,A_h=1.2876683813016765,K_h=-2.9371388839031685,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.305, MAE_g(kcal/mol): 0.21899999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.703, MAE_h(kcal/mol): 0.536)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.305, MAE_g(kcal/mol): 0.21899999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.703, MAE_h(kcal/mol): 0.536)"""), +) + +entry( + index = 1171, + label = "CC(C)(C)OO + C[CH2] <=> CC(C)(C)O[O] + CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.25631682011040885,B_g=-2.7574253575682492,E_g=0.04872555920819905,L_g=0.32061227367067874,A_g=0.5425052595638915,K_g=-0.6947295656444483,S_h=0.26538459756498123,B_h=-5.456009122874694,E_h=0.10465695935240828,L_h=0.5137625308659303,A_h=1.421991707152593,K_h=-2.607847347090846,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.322, MAE_g(kcal/mol): 0.235, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.72, MAE_h(kcal/mol): 0.5539999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.322, MAE_g(kcal/mol): 0.235, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.72, MAE_h(kcal/mol): 0.5539999999999999)"""), +) + +entry( + index = 1172, + label = "CC(C)(C)OO + [CH2]O <=> CC(C)(C)O[O] + CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.34799153704402364,B_g=-5.313197125809231,E_g=-0.05062414802043367,L_g=0.6280003997843256,A_g=0.6059723712871633,K_g=-2.1256131192419856,S_h=0.6747687265104141,B_h=-9.638981460081768,E_h=0.0854878097616996,L_h=0.7966962466412963,A_h=1.99513828422668,K_h=-4.61988233870054,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.597, MAE_g(kcal/mol): 0.465, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.3719999999999999, MAE_h(kcal/mol): 1.109)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.597, MAE_g(kcal/mol): 0.465, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.3719999999999999, MAE_h(kcal/mol): 1.109)"""), +) + +entry( + index = 1173, + label = "CC(C)(C)OO + [CH3] <=> CC(C)(C)O[O] + C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3724752692172424,B_g=-2.7450662041418883,E_g=0.02050329308038705,L_g=0.3731863237144885,A_g=0.3456824425426572,K_g=-0.5426372078211125,S_h=0.123708821603365,B_h=-5.401624449523464,E_h=0.09731917015917715,L_h=0.5681985174283022,A_h=1.1754757103702058,K_h=-2.528275217527885,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.303, MAE_g(kcal/mol): 0.218, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6990000000000001, MAE_h(kcal/mol): 0.528)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.303, MAE_g(kcal/mol): 0.218, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6990000000000001, MAE_h(kcal/mol): 0.528)"""), +) + +entry( + index = 1174, + label = "CC(C)(C)OO + [O]O <=> CC(C)(C)O[O] + OO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6118147468985571,B_g=-3.669510355149257,E_g=-0.115000236626783,L_g=0.5419408142413352,A_g=0.6286748019878994,K_g=-1.625367954282467,S_h=-0.11403994653256395,B_h=-6.519138222680005,E_h=-0.02163218372549953,L_h=0.7059524979669627,A_h=1.6454900635086602,K_h=-3.7372291329385363,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.41600000000000004, MAE_g(kcal/mol): 0.32299999999999995, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.89, MAE_h(kcal/mol): 0.687)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.41600000000000004, MAE_g(kcal/mol): 0.32299999999999995, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.89, MAE_h(kcal/mol): 0.687)"""), +) + +entry( + index = 1175, + label = "CC(C)(C)OO + [O][O] <=> CC(C)(C)O[O] + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.20103783079356985,B_g=-2.4888446799950277,E_g=-0.22645253122606962,L_g=0.4181660185093598,A_g=0.21315507908169282,K_g=-0.5110502611341665,S_h=0.12972712822438673,B_h=-4.707789199844624,E_h=0.021192356201429736,L_h=0.6931755083927351,A_h=0.7455516360507135,K_h=-2.63683931138578,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.287, MAE_g(kcal/mol): 0.201, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7440000000000001, MAE_h(kcal/mol): 0.5760000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.287, MAE_g(kcal/mol): 0.201, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7440000000000001, MAE_h(kcal/mol): 0.5760000000000001)"""), +) + +entry( + index = 1176, + label = "CC(C)(CO)OO + [O]O <=> CC(C)(CO)O[O] + OO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-1.1877029155393461,B_g=-2.789342174898248,E_g=0.3068896549197011,L_g=0.49207903392928926,A_g=0.33666597829922634,K_g=-1.0685169869751656,S_h=-1.2898528580045565,B_h=-5.374904927436224,E_h=0.3570519840398615,L_h=0.7602272144371757,A_h=1.4542090732907056,K_h=-3.2073395928567137,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.363, MAE_g(kcal/mol): 0.258, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.81, MAE_h(kcal/mol): 0.561)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.363, MAE_g(kcal/mol): 0.258, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.81, MAE_h(kcal/mol): 0.561)"""), +) + +entry( + index = 1177, + label = "CC(C)(CO)OO + [O][O] <=> CC(C)(CO)O[O] + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.9442437200492445,B_g=-1.4032843764621574,E_g=-0.2760577454824083,L_g=0.4411323457245377,A_g=0.6497791926845151,K_g=-0.5421387366271666,S_h=-0.9788288243585993,B_h=-3.4679007485743965,E_h=-0.3478302669518647,L_h=0.8272935813990854,A_h=1.729343180972567,K_h=-2.538875060857967,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.23199999999999998, MAE_g(kcal/mol): 0.162, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.637, MAE_h(kcal/mol): 0.45799999999999996)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.23199999999999998, MAE_g(kcal/mol): 0.162, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.637, MAE_h(kcal/mol): 0.45799999999999996)"""), +) + +entry( + index = 1178, + label = "CC(C)(O)COO + [O]O <=> CC(C)(O)CO[O] + OO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.24309267255337697,B_g=-6.785820311440991,E_g=0.42546715540891844,L_g=0.558954808964102,A_g=0.07392767633739843,K_g=-1.6295316548436611,S_h=1.0871143607845835,B_h=-11.837796540246435,E_h=0.6772244301864704,L_h=0.837886094270433,A_h=0.911454578129841,K_h=-4.5638116598403755,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.773, MAE_g(kcal/mol): 0.604, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.67, MAE_h(kcal/mol): 1.294)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.773, MAE_g(kcal/mol): 0.604, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.67, MAE_h(kcal/mol): 1.294)"""), +) + +entry( + index = 1179, + label = "CC(C)(O)COO + [O][O] <=> CC(C)(O)CO[O] + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.23663453840828544,B_g=-4.475736198145399,E_g=-0.06449337594610127,L_g=0.5472847186587833,A_g=0.44781772409039866,K_g=-0.966689584694273,S_h=0.48310655243826534,B_h=-9.1235109323307,E_h=-0.05343171371574588,L_h=1.030765124492508,A_h=1.5838409055515434,K_h=-3.843916629360401,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.495, MAE_g(kcal/mol): 0.36700000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.208, MAE_h(kcal/mol): 0.9009999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.495, MAE_g(kcal/mol): 0.36700000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.208, MAE_h(kcal/mol): 0.9009999999999999)"""), +) + +entry( + index = 1180, + label = "COO + [CH2]C(C)=O <=> CC(C)=O + CO[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.7536884452460046,B_g=-2.7875095602146236,E_g=-0.4486827182210693,L_g=0.5565870707928595,A_g=-0.17008863401652513,K_g=-1.8124339307280863,S_h=-0.36717534755220127,B_h=-5.227870586139691,E_h=-0.31937342614454883,L_h=0.763833800134548,A_h=0.5658087878808563,K_h=-4.0991778634130425,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.33, MAE_g(kcal/mol): 0.261, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.768, MAE_h(kcal/mol): 0.596)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.33, MAE_g(kcal/mol): 0.261, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.768, MAE_h(kcal/mol): 0.596)"""), +) + +entry( + index = 1181, + label = "CO + [CH2]C(C)=O <=> CC(C)=O + C[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.44949639914059836,B_g=-2.1464975961765664,E_g=-0.49230627815005856,L_g=0.48274002950154055,A_g=-0.8067389751075568,K_g=-1.3561788486342818,S_h=0.038690161200673166,B_h=-4.2557051487707485,E_h=-0.18352536487685742,L_h=0.6373833869644814,A_h=-1.241251916594844,K_h=-3.3689688774936304,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.295, MAE_g(kcal/mol): 0.235, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.715, MAE_h(kcal/mol): 0.5870000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.295, MAE_g(kcal/mol): 0.235, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.715, MAE_h(kcal/mol): 0.5870000000000001)"""), +) + +entry( + index = 1182, + label = "C + [CH2]C(C)=O <=> CC(C)=O + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.033522187792853056,B_g=-0.09229047546731248,E_g=0.02407322648408691,L_g=0.014961466277107607,A_g=0.4333180767135643,K_g=0.6861969116774943,S_h=0.10489886449064667,B_h=-0.09985550888131299,E_h=0.1981569605109127,L_h=0.12053473297132795,A_h=0.6128849938737936,K_h=-0.49802403596296596,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.079, MAE_g(kcal/mol): 0.06, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.314, MAE_h(kcal/mol): 0.20800000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.079, MAE_g(kcal/mol): 0.06, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.314, MAE_h(kcal/mol): 0.20800000000000002)"""), +) + +entry( + index = 1183, + label = "[H][H] + [CH2]C(C)=O <=> CC(C)=O + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.17749972779710121,B_g=-0.07705045175829399,E_g=-0.1326079985070439,L_g=0.13462387465903047,A_g=0.02665354795862972,K_g=0.9768129482066129,S_h=-0.07699180808841802,B_h=-0.023955939144334963,E_h=0.06088679024872895,L_h=0.15294269103653754,A_h=-0.0336468055913395,K_h=-0.08712983251822684,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.040999999999999995, MAE_g(kcal/mol): 0.033, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.156, MAE_h(kcal/mol): 0.10099999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.040999999999999995, MAE_g(kcal/mol): 0.033, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.156, MAE_h(kcal/mol): 0.10099999999999999)"""), +) + +entry( + index = 1184, + label = "O + [CH2]C(C)=O <=> CC(C)=O + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4630577477994171,B_g=-3.0705752242472104,E_g=0.013832575631995124,L_g=0.4454866382128287,A_g=-1.2853519563415758,K_g=-0.6209631593992089,S_h=0.3566121565157917,B_h=-7.275047796922562,E_h=0.18356934762926438,L_h=0.6823630817593526,A_h=-1.1654109905277419,K_h=-2.9742676573933937,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.44, MAE_g(kcal/mol): 0.344, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.054, MAE_h(kcal/mol): 0.782)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.44, MAE_g(kcal/mol): 0.344, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.054, MAE_h(kcal/mol): 0.782)"""), +) + +entry( + index = 1185, + label = "OO + [CH2]C(C)=O <=> CC(C)=O + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4058508478354055,B_g=-3.4429112147484977,E_g=-0.4509991431811702,L_g=0.5456646872784596,A_g=-0.31761411604826967,K_g=-1.8186648206524085,S_h=0.3578729954181251,B_h=-6.231989493132303,E_h=-0.3176654292594111,L_h=0.6454542220311621,A_h=0.43454226332222523,K_h=-4.042909262167045,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.406, MAE_g(kcal/mol): 0.344, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.945, MAE_h(kcal/mol): 0.773)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.406, MAE_g(kcal/mol): 0.344, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.945, MAE_h(kcal/mol): 0.773)"""), +) + +entry( + index = 1186, + label = "[O]O + [CH2]C(C)=O <=> CC(C)=O + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.748630428719202,B_g=-4.7813796750802355,E_g=0.12796781812810754,L_g=0.6094103564336422,A_g=0.5239152162132081,K_g=-2.100689559544697,S_h=-0.2934382631418998,B_h=-7.866777086888599,E_h=0.18882528654189848,L_h=0.7537544193746153,A_h=1.532241806519422,K_h=-4.31633537296377,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.575, MAE_g(kcal/mol): 0.455, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.1740000000000002, MAE_h(kcal/mol): 0.941)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.575, MAE_g(kcal/mol): 0.455, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.1740000000000002, MAE_h(kcal/mol): 0.941)"""), +) + +entry( + index = 1187, + label = "[OH] + [CH2]C(C)=O <=> CC(C)=O + [O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6205453232513425,B_g=-2.6942074814419503,E_g=-0.1536537455337837,L_g=0.5027228600117783,A_g=-0.3530348926533573,K_g=-1.07850107177155,S_h=-0.21367554165184205,B_h=-5.145813431065735,E_h=0.10146087934416773,L_h=0.6653784088715239,A_h=-0.03182152136644984,K_h=-3.183339670959972,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.327, MAE_g(kcal/mol): 0.245, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.782, MAE_h(kcal/mol): 0.588)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.327, MAE_g(kcal/mol): 0.245, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.782, MAE_h(kcal/mol): 0.588)"""), +) + +entry( + index = 1188, + label = "CC(C)C(O)OO + [O]O <=> CC(C)C(O)O[O] + OO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-1.365122008290368,B_g=-4.8208248735305625,E_g=0.042692591669708325,L_g=0.7802540276998204,A_g=0.6442153745050322,K_g=-2.3887106136818037,S_h=-1.4817276153800056,B_h=-8.54794530387423,E_h=-0.06140725281887821,L_h=1.1801158907491422,A_h=2.3389661207095096,K_h=-5.111470231894618,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.539, MAE_g(kcal/mol): 0.391, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.1840000000000002, MAE_h(kcal/mol): 0.8340000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.539, MAE_g(kcal/mol): 0.391, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.1840000000000002, MAE_h(kcal/mol): 0.8340000000000001)"""), +) + +entry( + index = 1189, + label = "CC(C)C(O)OO + [O][O] <=> CC(C)C(O)O[O] + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-1.06510099320489,B_g=-1.4480808097886662,E_g=-0.37181552793113765,L_g=0.5240984776815705,A_g=0.22037558093517196,K_g=-0.7378766457556953,S_h=-1.1128955841538082,B_h=-3.8600876213287,E_h=-0.4240523768731606,L_h=0.915706244195849,A_h=1.1788403909293397,K_h=-2.791621947564676,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.268, MAE_g(kcal/mol): 0.198, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.722, MAE_h(kcal/mol): 0.512)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.268, MAE_g(kcal/mol): 0.198, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.722, MAE_h(kcal/mol): 0.512)"""), +) + +entry( + index = 1190, + label = "CC(C)(C)OO + [CH2]C(C)C <=> CC(C)C + CC(C)(C)O[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.32587554304204736,B_g=-2.751582981956856,E_g=-0.032686515497120434,L_g=0.34826276401719997,A_g=0.48617801464801946,K_g=-1.1610786894156544,S_h=0.18424374983283812,B_h=-5.393018490969165,E_h=0.07103947559600676,L_h=0.524223095480057,A_h=1.3362106790415134,K_h=-2.9852340236602006,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.29100000000000004, MAE_g(kcal/mol): 0.209, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.69, MAE_h(kcal/mol): 0.522)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.29100000000000004, MAE_g(kcal/mol): 0.209, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.69, MAE_h(kcal/mol): 0.522)"""), +) + +entry( + index = 1191, + label = "CC(C)OO + [CH2]C(C)C <=> CC(C)C + CC(C)O[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.29518291232071003,B_g=-2.9171487229341966,E_g=0.2513614300058892,L_g=0.32667456304410747,A_g=0.5796633548890548,K_g=-1.013303971786937,S_h=0.24448545971293134,B_h=-5.670754911501773,E_h=0.3289616661692705,L_h=0.5024882853322744,A_h=1.4727331425127783,K_h=-2.9180283779823357,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.381, MAE_g(kcal/mol): 0.287, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.775, MAE_h(kcal/mol): 0.615)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.381, MAE_g(kcal/mol): 0.287, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.775, MAE_h(kcal/mol): 0.615)"""), +) + +entry( + index = 1192, + label = "CCOO + [CH2]C(C)C <=> CC(C)C + CCO[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.36830423819731384,B_g=-2.52303393953272,E_g=0.33560306178272437,L_g=0.2394201127273942,A_g=0.35099702512516723,K_g=-0.692185896463578,S_h=0.1976658197757014,B_h=-5.2671618449565925,E_h=0.3969370100142575,L_h=0.4222784058594124,A_h=1.2531125988272593,K_h=-2.600458244686473,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.37799999999999995, MAE_g(kcal/mol): 0.299, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.775, MAE_h(kcal/mol): 0.621)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.37799999999999995, MAE_g(kcal/mol): 0.299, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.775, MAE_h(kcal/mol): 0.621)"""), +) + +entry( + index = 1193, + label = "COO + [CH2]C(C)C <=> CC(C)C + CO[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.16997134667677316,B_g=-2.661301052182795,E_g=0.4090982410547875,L_g=0.19715268766428667,A_g=0.23800533419163633,K_g=-0.48650788529107186,S_h=0.4695525342381811,B_h=-5.531278273160506,E_h=0.4423565323331987,L_h=0.3643018077282786,A_h=1.1943663025290037,K_h=-2.4078870937312464,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.38, MAE_g(kcal/mol): 0.311, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8079999999999999, MAE_h(kcal/mol): 0.652)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.38, MAE_g(kcal/mol): 0.311, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8079999999999999, MAE_h(kcal/mol): 0.652)"""), +) + +entry( + index = 1194, + label = "CC + [CH2]C(C)C <=> CC(C)C + C[CH2]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.02749655071309683,B_g=-0.11911262397683561,E_g=-0.2283071372858973,L_g=0.08858126334765719,A_g=0.39439334083338723,K_g=0.1883854590178287,S_h=0.08427828407050766,B_h=-0.008474010297078095,E_h=-0.009258369381669233,L_h=0.14814124056544226,A_h=0.3757886365652348,K_h=-0.8812824099786529,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.081, MAE_g(kcal/mol): 0.057, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.21100000000000002, MAE_h(kcal/mol): 0.128)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.081, MAE_g(kcal/mol): 0.057, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.21100000000000002, MAE_h(kcal/mol): 0.128)"""), +) + +entry( + index = 1195, + label = "CO + [CH2]C(C)C <=> CC(C)C + C[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.11735331388055643,B_g=-2.1968505172238237,E_g=-0.031176440997814133,L_g=0.2736533550174934,A_g=0.17085100172491274,K_g=-0.5470867962729519,S_h=0.43904316498520624,B_h=-4.610917187668251,E_h=0.12406068362262083,L_h=0.428487304407531,A_h=0.7024705300680768,K_h=-2.3808377010009547,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.251, MAE_g(kcal/mol): 0.19699999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.611, MAE_h(kcal/mol): 0.46799999999999997)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.251, MAE_g(kcal/mol): 0.19699999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.611, MAE_h(kcal/mol): 0.46799999999999997)"""), +) + +entry( + index = 1196, + label = "C + [CH2]C(C)C <=> CC(C)C + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.01771038830254384,B_g=-0.08075966387794929,E_g=-0.1905919270969122,L_g=0.09777365860071595,A_g=0.2738439469445903,K_g=0.3858386954902297,S_h=0.00713986680739971,B_h=0.06494786438764007,E_h=0.03225401843178514,L_h=0.18109165257700455,A_h=0.252790869459116,K_h=-0.7849895040423054,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.047, MAE_g(kcal/mol): 0.037000000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.294, MAE_h(kcal/mol): 0.177)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.047, MAE_g(kcal/mol): 0.037000000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.294, MAE_h(kcal/mol): 0.177)"""), +) + +entry( + index = 1197, + label = "[H][H] + [CH2]C(C)C <=> CC(C)C + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.047296119754972214,B_g=-0.015826460407778208,E_g=-0.06211097685738988,L_g=0.09174069106222524,A_g=0.12618651665562486,K_g=1.20789099889415,S_h=0.04844700177628817,B_h=0.06589349356439013,E_h=0.15815464719676461,L_h=0.11483163607588959,A_h=0.188817956083164,K_h=0.15259815947601618,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.033, MAE_g(kcal/mol): 0.026000000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.177, MAE_h(kcal/mol): 0.113)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.033, MAE_g(kcal/mol): 0.026000000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.177, MAE_h(kcal/mol): 0.113)"""), +) + +entry( + index = 1198, + label = "O + [CH2]C(C)C <=> CC(C)C + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.17291819108804082,B_g=-2.056626172091638,E_g=0.03566268174332607,L_g=0.20347154309342272,A_g=-0.6039051819240352,K_g=0.009998745713853393,S_h=0.4544884415387906,B_h=-4.808451059186732,E_h=0.24924292743161963,L_h=0.2428507674151386,A_h=-0.35376060806807247,K_h=-1.6329843009076093,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.32, MAE_g(kcal/mol): 0.257, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7, MAE_h(kcal/mol): 0.578)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.32, MAE_g(kcal/mol): 0.257, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7, MAE_h(kcal/mol): 0.578)"""), +) + +entry( + index = 1199, + label = "O=COO + [CH2]C(C)C <=> CC(C)C + [O]OC=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3181345786184189,B_g=0.23936146905751823,E_g=0.38281854649161706,L_g=-0.19669086876401337,A_g=-0.6398977343104135,K_g=1.198771908228436,S_h=-0.021287652164978188,B_h=-0.5222438716217429,E_h=0.4429283081144894,L_h=-0.15509784590447953,A_h=-0.26193928195976784,K_h=0.1723610762242191,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.615, MAE_g(kcal/mol): 0.39399999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.607, MAE_h(kcal/mol): 0.41700000000000004)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.615, MAE_g(kcal/mol): 0.39399999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.607, MAE_h(kcal/mol): 0.41700000000000004)"""), +) + +entry( + index = 1200, + label = "OO + [CH2]C(C)C <=> CC(C)C + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4950112174230879,B_g=-1.850625620734814,E_g=0.07222700991099522,L_g=0.25700588323145157,A_g=-0.014961466277107607,K_g=-0.3541931051334078,S_h=0.11246389790464718,B_h=-4.64718829748654,E_h=0.045888671677948856,L_h=0.40397425039937435,A_h=0.953905264661311,K_h=-2.2582431091252326,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.273, MAE_g(kcal/mol): 0.21899999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.662, MAE_h(kcal/mol): 0.532)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.273, MAE_g(kcal/mol): 0.21899999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.662, MAE_h(kcal/mol): 0.532)"""), +) + +entry( + index = 1201, + label = "[O]O + [CH2]C(C)C <=> CC(C)C + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5969412461262634,B_g=-5.02275702028974,E_g=0.3083777380428039,L_g=0.5454447735164246,A_g=0.8484053025544356,K_g=-1.713780617079231,S_h=-0.107413211836579,B_h=-8.329395007163946,E_h=0.37380208224818623,L_h=0.7065389346657224,A_h=2.1476191563629445,K_h=-3.887195657728869,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.595, MAE_g(kcal/mol): 0.475, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.192, MAE_h(kcal/mol): 0.9570000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.595, MAE_g(kcal/mol): 0.475, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.192, MAE_h(kcal/mol): 0.9570000000000001)"""), +) + +entry( + index = 1202, + label = "[OH] + [CH2]C(C)C <=> CC(C)C + [O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.06919953045364811,B_g=-3.023139825776283,E_g=0.28575594238814733,L_g=0.25531254726378283,A_g=0.7243886016842217,K_g=-0.1464625655152425,S_h=0.6228617482114435,B_h=-6.117355779442245,E_h=0.29190619726639,L_h=0.4160035331826833,A_h=1.7968786972934845,K_h=-2.057278582919008,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.376, MAE_g(kcal/mol): 0.299, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8420000000000001, MAE_h(kcal/mol): 0.662)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.376, MAE_g(kcal/mol): 0.299, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8420000000000001, MAE_h(kcal/mol): 0.662)"""), +) + +entry( + index = 1203, + label = "COO + [CH2]C(C)C=O <=> CC(C)C=O + CO[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.9951244341253855,B_g=-1.840326326212846,E_g=2.3998529109582383,L_g=-0.3308455940640361,A_g=-2.16166431529824,K_g=0.9315693568972998,S_h=-0.39263403073710806,B_h=-4.594496960102979,E_h=2.507420062428242,L_h=-0.15090482350834744,A_h=-1.3348692050931004,K_h=-1.0387993072655164,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 1.294, MAE_g(kcal/mol): 0.914, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.5190000000000001, MAE_h(kcal/mol): 1.0979999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 1.294, MAE_g(kcal/mol): 0.914, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.5190000000000001, MAE_h(kcal/mol): 1.0979999999999999)"""), +) + +entry( + index = 1204, + label = "C + CC(C)[C]=O <=> CC(C)C=O + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.16843195034252886,B_g=-0.054384673351230435,E_g=-0.06582018897704517,L_g=0.005754410106579848,A_g=0.29545413929388636,K_g=0.7616273320554644,S_h=0.3191681732999829,B_h=-0.08692457967366093,E_h=0.14373563486600976,L_h=0.07396432863107091,A_h=0.14700501946159525,K_h=-0.1776976501829326,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08900000000000001, MAE_g(kcal/mol): 0.066, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.243, MAE_h(kcal/mol): 0.162)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08900000000000001, MAE_g(kcal/mol): 0.066, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.243, MAE_h(kcal/mol): 0.162)"""), +) + +entry( + index = 1205, + label = "[H][H] + CC(C)[C]=O <=> CC(C)C=O + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.15197507048358394,B_g=0.06612073778515953,E_g=-0.0661793814550355,L_g=0.04292716634921222,A_g=0.16159263234324353,K_g=1.4848870430945738,S_h=0.3118670364004243,B_h=0.0967840466715589,E_h=0.20729804255282996,L_h=0.05074143536018562,A_h=0.08152936204507143,K_h=0.6631499494162368,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.065, MAE_g(kcal/mol): 0.052000000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.17, MAE_h(kcal/mol): 0.115)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.065, MAE_g(kcal/mol): 0.052000000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.17, MAE_h(kcal/mol): 0.115)"""), +) + +entry( + index = 1206, + label = "O + CC(C)[C]=O <=> CC(C)C=O + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.32424085074425457,B_g=-2.301859338595488,E_g=0.02262912611339107,L_g=0.29809310443830517,A_g=0.5331222723837358,K_g=-0.22838777233197677,S_h=0.052427440869119844,B_h=-5.033144280316522,E_h=0.4228501816407031,L_h=0.37593524573992476,A_h=1.1082187514811994,K_h=-1.717680421125983,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.326, MAE_g(kcal/mol): 0.233, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.743, MAE_h(kcal/mol): 0.565)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.326, MAE_g(kcal/mol): 0.233, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.743, MAE_h(kcal/mol): 0.565)"""), +) + +entry( + index = 1207, + label = "O + C[C](C)C=O <=> CC(C)C=O + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.1859150944243033,B_g=-2.4723878001360826,E_g=-0.7572437177322355,L_g=0.4447535923393791,A_g=-1.3986368656244865,K_g=-1.583782261881668,S_h=0.6881174918659324,B_h=-4.921054235807334,E_h=-0.35620898128539435,L_h=0.37059867178121125,A_h=-2.2067099842217215,K_h=-3.4095649579652725,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.34600000000000003, MAE_g(kcal/mol): 0.289, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7959999999999999, MAE_h(kcal/mol): 0.628)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.34600000000000003, MAE_g(kcal/mol): 0.289, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7959999999999999, MAE_h(kcal/mol): 0.628)"""), +) + +entry( + index = 1208, + label = "O + [CH2]C(C)C=O <=> CC(C)C=O + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.41283677500938076,B_g=-1.613529263426255,E_g=-0.15787608976485373,L_g=0.28667224972995936,A_g=-0.660760219868791,K_g=-0.17334335769464163,S_h=-0.03690885972819049,B_h=-3.950985309636458,E_h=0.17950827349035328,L_h=0.3600354807448016,A_h=-0.5769217633223531,K_h=-1.7721823818169653,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.292, MAE_g(kcal/mol): 0.22, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.636, MAE_h(kcal/mol): 0.502)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.292, MAE_g(kcal/mol): 0.22, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.636, MAE_h(kcal/mol): 0.502)"""), +) + +entry( + index = 1209, + label = "OO + CC(C)[C]=O <=> CC(C)C=O + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.564284052464081,B_g=-1.8239867336936528,E_g=-0.15553767342854932,L_g=0.33801478270637375,A_g=0.34330737391268035,K_g=-0.40223693167929864,S_h=0.06151720969989566,B_h=-4.585803036043866,E_h=-0.16563904556468567,L_h=0.4776453606810654,A_h=1.3622997816775866,K_h=-2.104699320472467,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.233, MAE_g(kcal/mol): 0.18, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.645, MAE_h(kcal/mol): 0.505)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.233, MAE_g(kcal/mol): 0.18, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.645, MAE_h(kcal/mol): 0.505)"""), +) + +entry( + index = 1210, + label = "[O]O + CC(C)[C]=O <=> CC(C)C=O + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.7955160427850425,B_g=-4.953718759928251,E_g=0.14510643064936063,L_g=0.6292612386866591,A_g=0.8440803319010826,K_g=-1.9765922236284035,S_h=-0.31309122300908526,B_h=-8.173754707313114,E_h=0.21144708219655506,L_h=0.7838752743146618,A_h=2.145266079109171,K_h=-4.082955558233601,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.597, MAE_g(kcal/mol): 0.478, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.2009999999999998, MAE_h(kcal/mol): 0.97)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.597, MAE_g(kcal/mol): 0.478, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.2009999999999998, MAE_h(kcal/mol): 0.97)"""), +) + +entry( + index = 1211, + label = "[OH] + CC(C)[C]=O <=> CC(C)C=O + [O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.06819525760702208,B_g=-2.9063949399706894,E_g=0.19902928510031775,L_g=0.27896060714126897,A_g=0.883085702827339,K_g=0.07946950314067787,S_h=0.6356460682444056,B_h=-5.909090116336462,E_h=0.22492779580929437,L_h=0.4313095310203123,A_h=2.0825246828006145,K_h=-1.5746265189222812,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.376, MAE_g(kcal/mol): 0.299, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.855, MAE_h(kcal/mol): 0.669)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.376, MAE_g(kcal/mol): 0.299, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.855, MAE_h(kcal/mol): 0.669)"""), +) + +entry( + index = 1212, + label = "CC + CC(C)[CH]O <=> CC(C)CO + C[CH2]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.18804092745730733,B_g=-0.8156088301762977,E_g=0.04316174102871611,L_g=0.023823990887114024,A_g=0.4884504568557134,K_g=0.18643555699445258,S_h=0.4238471240285947,B_h=-1.1202846865581808,E_h=0.2031563333678394,L_h=0.06571756255476222,A_h=0.7326646895954684,K_h=-0.9265186708292316,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.19399999999999998, MAE_g(kcal/mol): 0.14400000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.249, MAE_h(kcal/mol): 0.191)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.19399999999999998, MAE_g(kcal/mol): 0.14400000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.249, MAE_h(kcal/mol): 0.191)"""), +) + +entry( + index = 1213, + label = "CC + C[C](C)CO <=> CC(C)CO + C[CH2]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.22190031635194724,B_g=-1.098366614942036,E_g=0.18125292266916346,L_g=0.004178361478663075,A_g=0.01289427691397956,K_g=0.1354595469547631,S_h=0.8936635547812178,B_h=-2.714644800393727,E_h=0.24881043036628434,L_h=0.15195307910738048,A_h=0.19863344032865496,K_h=-1.5326889645022264,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.28800000000000003, MAE_g(kcal/mol): 0.22399999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.469, MAE_h(kcal/mol): 0.37799999999999995)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.28800000000000003, MAE_g(kcal/mol): 0.22399999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.469, MAE_h(kcal/mol): 0.37799999999999995)"""), +) + +entry( + index = 1214, + label = "CC + [CH2]C(C)CO <=> CC(C)CO + C[CH2]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.29106319451192286,B_g=-0.6924131406843475,E_g=-0.01556256389333633,L_g=0.13405209887773972,A_g=0.47811451004007316,K_g=0.15089749304961297,S_h=-0.24270415824044866,B_h=-1.8211645070808717,E_h=0.018809957112718333,L_h=0.3318571973693966,A_h=1.0955663797054582,K_h=-1.2041817867744946,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.171, MAE_g(kcal/mol): 0.133, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.386, MAE_h(kcal/mol): 0.307)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.171, MAE_g(kcal/mol): 0.133, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.386, MAE_h(kcal/mol): 0.307)"""), +) + +entry( + index = 1215, + label = "CO + CC(C)[CH]O <=> CC(C)CO + C[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.6478219602024045,B_g=-3.3488760901023746,E_g=0.38344896594278377,L_g=0.10968565404427294,A_g=-0.11513951534273846,K_g=-0.4217579432892632,S_h=1.832057568760334,B_h=-6.418791573063481,E_h=0.7949442670037518,L_h=0.1721118406272462,A_h=0.6724742929265166,K_h=-2.4446933270371547,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.502, MAE_g(kcal/mol): 0.413, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.089, MAE_h(kcal/mol): 0.86)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.502, MAE_g(kcal/mol): 0.413, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.089, MAE_h(kcal/mol): 0.86)"""), +) + +entry( + index = 1216, + label = "CO + C[C](C)CO <=> CC(C)CO + C[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.09780298043565394,B_g=-3.6912964785081814,E_g=0.16965613695118983,L_g=0.37101650792907753,A_g=-0.4573986336563857,K_g=-1.237073555116181,S_h=1.0080113805806306,B_h=-8.21536972154885,E_h=0.20803841888501412,L_h=0.6494346611239937,A_h=0.27174743574652427,K_h=-3.845602634869335,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.483, MAE_g(kcal/mol): 0.368, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.121, MAE_h(kcal/mol): 0.852)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.483, MAE_g(kcal/mol): 0.368, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.121, MAE_h(kcal/mol): 0.852)"""), +) + +entry( + index = 1217, + label = "CO + [CH2]C(C)CO <=> CC(C)CO + C[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4127048267521598,B_g=-2.6272070886086514,E_g=0.6154506544308673,L_g=0.23398824280513217,A_g=-0.6972072606967082,K_g=-0.3855234857646463,S_h=0.0655343010863998,B_h=-6.141165109411889,E_h=0.8139814683372395,L_h=0.5092982814966218,A_h=0.3553659785309273,K_h=-2.650583921512961,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.419, MAE_g(kcal/mol): 0.32899999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.889, MAE_h(kcal/mol): 0.655)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.419, MAE_g(kcal/mol): 0.32899999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.889, MAE_h(kcal/mol): 0.655)"""), +) + +entry( + index = 1218, + label = "CO + CC(C)[CH]O <=> CC(C)CO + [CH2]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.41188381537389623,B_g=-2.202260395769882,E_g=0.19795903812508128,L_g=0.22972191582165513,A_g=-0.5096208216809397,K_g=-1.1829674391968614,S_h=1.5172656793248454,B_h=-3.9004344662033694,E_h=0.5228889519903785,L_h=0.14723959414109913,A_h=-0.7663041647280735,K_h=-2.709344878728686,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.622, MAE_g(kcal/mol): 0.485, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.071, MAE_h(kcal/mol): 0.8170000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.622, MAE_g(kcal/mol): 0.485, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.071, MAE_h(kcal/mol): 0.8170000000000001)"""), +) + +entry( + index = 1219, + label = "CO + C[C](C)CO <=> CC(C)CO + [CH2]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.15132999011494827,B_g=-1.4717215392074179,E_g=0.19686679977364127,L_g=0.19560596087130788,A_g=-1.0607980139277409,K_g=-0.7895783712101002,S_h=0.771435485842221,B_h=-3.608564921230652,E_h=0.3387404981210889,L_h=0.27544931740744505,A_h=-1.465094804511433,K_h=-2.7934838840832383,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.401, MAE_g(kcal/mol): 0.299, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.74, MAE_h(kcal/mol): 0.586)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.401, MAE_g(kcal/mol): 0.299, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.74, MAE_h(kcal/mol): 0.586)"""), +) + +entry( + index = 1220, + label = "CO + [CH2]C(C)CO <=> CC(C)CO + [CH2]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.36169216441879787,B_g=-0.7911617502967514,E_g=-0.3790653516195549,L_g=0.29539549562401035,A_g=-1.2187327473624703,K_g=-0.3143007487002772,S_h=0.09823547750098922,B_h=-1.8227772080024611,E_h=0.025876519332773074,L_h=0.33219439847118337,A_h=-1.635549961464683,K_h=-1.9000329126053208,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.46, MAE_g(kcal/mol): 0.312, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7170000000000001, MAE_h(kcal/mol): 0.584)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.46, MAE_g(kcal/mol): 0.312, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7170000000000001, MAE_h(kcal/mol): 0.584)"""), +) + +entry( + index = 1221, + label = "C + CC(C)[CH]O <=> CC(C)CO + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.3478962410804752,B_g=-1.1299535616289818,E_g=0.010863739844523993,L_g=0.023508781161530667,A_g=0.5829767222370473,K_g=0.2879624104672308,S_h=0.7160245482681611,B_h=-1.5885910428114973,E_h=0.1395499429286122,L_h=0.06176644529686854,A_h=0.6845695498384361,K_h=-0.9227654759571693,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.191, MAE_g(kcal/mol): 0.132, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.27699999999999997, MAE_h(kcal/mol): 0.218)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.191, MAE_g(kcal/mol): 0.132, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.27699999999999997, MAE_h(kcal/mol): 0.218)"""), +) + +entry( + index = 1222, + label = "C + C[C](C)CO <=> CC(C)CO + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.2520504931269319,B_g=-1.2478713208320944,E_g=-0.09835276484074118,L_g=0.09741446612272561,A_g=0.21210682348265975,K_g=0.033148334397393724,S_h=0.8973874278183419,B_h=-2.9191206163337764,E_h=-0.0631812238326264,L_h=0.27659286897002655,A_h=0.4003456733257985,K_h=-1.742149492381733,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.21600000000000003, MAE_g(kcal/mol): 0.162, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.46299999999999997, MAE_h(kcal/mol): 0.397)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.21600000000000003, MAE_g(kcal/mol): 0.162, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.46299999999999997, MAE_h(kcal/mol): 0.397)"""), +) + +entry( + index = 1223, + label = "C + [CH2]C(C)CO <=> CC(C)CO + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3454845201568258,B_g=1.5710272636836435,E_g=-0.05487581408644171,L_g=-0.024820933275005563,A_g=0.005571148638217433,K_g=0.9251038922934737,S_h=-0.9044539900383967,B_h=3.030946764328522,E_h=0.20925527503494057,L_h=0.05037491242346079,A_h=-0.08253363489169747,K_h=0.1655730714360752,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.18100000000000002, MAE_g(kcal/mol): 0.135, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.573, MAE_h(kcal/mol): 0.423)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.18100000000000002, MAE_g(kcal/mol): 0.135, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.573, MAE_h(kcal/mol): 0.423)"""), +) + +entry( + index = 1224, + label = "C=O + CC(C)[CH]O <=> CC(C)CO + [CH]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4672727615717527,B_g=-3.31130748908808,E_g=-0.21383681174400093,L_g=0.49830259339487687,A_g=0.7681587707879011,K_g=-1.4897104849418727,S_h=0.025737240616817644,B_h=-5.743121200128724,E_h=-0.16278749711696647,L_h=0.631548341811822,A_h=1.7894676035129087,K_h=-3.4111483370519236,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.36700000000000005, MAE_g(kcal/mol): 0.276, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.797, MAE_h(kcal/mol): 0.628)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.36700000000000005, MAE_g(kcal/mol): 0.276, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.797, MAE_h(kcal/mol): 0.628)"""), +) + +entry( + index = 1225, + label = "C=O + C[C](C)CO <=> CC(C)CO + [CH]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.47112858286609793,B_g=-1.7476546668913397,E_g=-0.29523422553185147,L_g=0.3638399888280053,A_g=0.576137404237762,K_g=-0.9108681414310813,S_h=0.004669502213874349,B_h=-3.7396628452383895,E_h=-0.38219545749918493,L_h=0.5294717039339565,A_h=1.6859688566405506,K_h=-2.8365869814420783,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.174, MAE_g(kcal/mol): 0.12, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.47700000000000004, MAE_h(kcal/mol): 0.345)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.174, MAE_g(kcal/mol): 0.12, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.47700000000000004, MAE_h(kcal/mol): 0.345)"""), +) + +entry( + index = 1226, + label = "C=O + [CH2]C(C)CO <=> CC(C)CO + [CH]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.8692018139842025,B_g=-0.8154915428365458,E_g=-0.27920984273824184,L_g=0.3726731916030738,A_g=0.5977842488807306,K_g=-0.5763939702934694,S_h=-0.9868336852966698,B_h=-1.7392173088879341,E_h=-0.26230580489649263,L_h=0.5390379525824746,A_h=1.8146770511008423,K_h=-2.0582462034719615,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.11599999999999999, MAE_g(kcal/mol): 0.084, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.309, MAE_h(kcal/mol): 0.217)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.11599999999999999, MAE_g(kcal/mol): 0.084, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.309, MAE_h(kcal/mol): 0.217)"""), +) + +entry( + index = 1227, + label = "[H][H] + CC(C)[CH]O <=> CC(C)CO + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.8892139663293782,B_g=-1.6952272260222199,E_g=-0.08409502260214526,L_g=0.06565891888488626,A_g=0.26983418601682063,K_g=0.9725319603056668,S_h=1.5219498424561888,B_h=-2.1997387179652153,E_h=0.38803783311057866,L_h=-0.020364014364431617,A_h=0.17371721109010096,K_h=-0.120461428383983,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.281, MAE_g(kcal/mol): 0.204, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.5589999999999999, MAE_h(kcal/mol): 0.41)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.281, MAE_g(kcal/mol): 0.204, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.5589999999999999, MAE_h(kcal/mol): 0.41)"""), +) + +entry( + index = 1228, + label = "[H][H] + C[C](C)CO <=> CC(C)CO + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.5002378345007841,B_g=0.1732040789786862,E_g=-0.31701301843204094,L_g=0.003027479457347105,A_g=-0.363422152680139,K_g=1.0915053055665471,S_h=1.0026234934107756,B_h=0.3703567666429729,E_h=-0.08692457967366093,L_h=-0.06803398751486316,A_h=-1.094855325208212,K_h=0.08646276077338766,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.10099999999999999, MAE_g(kcal/mol): 0.079, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.301, MAE_h(kcal/mol): 0.239)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.10099999999999999, MAE_g(kcal/mol): 0.079, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.301, MAE_h(kcal/mol): 0.239)"""), +) + +entry( + index = 1229, + label = "[H][H] + [CH2]C(C)CO <=> CC(C)CO + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.34003065885836037,B_g=1.7515178186444194,E_g=-0.08542916609182363,L_g=0.0010849078927055,A_g=-0.24330525585667737,K_g=1.6747679156942399,S_h=-0.8281512450710213,B_h=3.2420053322121487,E_h=0.18298291093050467,L_h=0.01210991782938842,A_h=-0.4652788767959696,K_h=1.0488493661905114,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.198, MAE_g(kcal/mol): 0.151, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.524, MAE_h(kcal/mol): 0.39799999999999996)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.198, MAE_g(kcal/mol): 0.151, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.524, MAE_h(kcal/mol): 0.39799999999999996)"""), +) + +entry( + index = 1230, + label = "O + CC(C)[CH]O <=> CC(C)CO + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.06356240768682021,B_g=-2.666923514032154,E_g=0.14700501946159525,L_g=0.2662495916956518,A_g=0.609850183957712,K_g=-0.4449441842664759,S_h=0.9571160055870206,B_h=-6.31540278307214,E_h=0.5046214488240129,L_h=0.3370984753645617,A_h=1.1442113038675776,K_h=-2.39473625076156,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.316, MAE_g(kcal/mol): 0.222, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.823, MAE_h(kcal/mol): 0.65)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.316, MAE_g(kcal/mol): 0.222, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.823, MAE_h(kcal/mol): 0.65)"""), +) + +entry( + index = 1231, + label = "O + C[C](C)CO <=> CC(C)CO + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.003958447716628176,B_g=-3.9853211783488405,E_g=-0.272319211527815,L_g=0.42623685357604063,A_g=-0.9138369772185523,K_g=-1.0776800603932863,S_h=1.3904707345942573,B_h=-8.98205507013112,E_h=-0.23158385234021728,L_h=0.5447117276429749,A_h=-0.6923471665557369,K_h=-3.453049239178306,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.436, MAE_g(kcal/mol): 0.34299999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.145, MAE_h(kcal/mol): 0.8859999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.436, MAE_g(kcal/mol): 0.34299999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.145, MAE_h(kcal/mol): 0.8859999999999999)"""), +) + +entry( + index = 1232, + label = "O + [CH2]C(C)CO <=> CC(C)CO + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.30127452352907663,B_g=-1.6679212672362198,E_g=1.318331690188076,L_g=-0.03220270522064366,A_g=-1.7832953572584624,K_g=0.9553273736558032,S_h=0.340602434639651,B_h=-5.063616997275824,E_h=1.606858545977863,L_h=0.10016338814816185,A_h=-1.65634647289445,K_h=-0.9252211796332256,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.544, MAE_g(kcal/mol): 0.413, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.904, MAE_h(kcal/mol): 0.695)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.544, MAE_g(kcal/mol): 0.413, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.904, MAE_h(kcal/mol): 0.695)"""), +) + +entry( + index = 1233, + label = "[O]O + CC(C)[CH]O <=> CC(C)CO + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.42693324715581776,B_g=-7.678904759982184,E_g=0.2877864794576029,L_g=0.7763175713593957,A_g=0.9877939753908889,K_g=-2.8069279454023053,S_h=0.6538915800345677,B_h=-12.850352805242453,E_h=0.40048495204175394,L_h=0.9680383891014205,A_h=2.473091524174594,K_h=-5.63504824700604,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.8959999999999999, MAE_g(kcal/mol): 0.7070000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.841, MAE_h(kcal/mol): 1.483)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.8959999999999999, MAE_g(kcal/mol): 0.7070000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.841, MAE_h(kcal/mol): 1.483)"""), +) + +entry( + index = 1234, + label = "[O]O + C[C](C)CO <=> CC(C)CO + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5651490465947516,B_g=-3.906438111906922,E_g=0.12421462325604525,L_g=0.4851957331775969,A_g=-0.012733006821820632,K_g=-1.7586503549930845,S_h=-0.12709549353870245,B_h=-6.609859979978135,E_h=0.24443414650178988,L_h=0.5985832688827907,A_h=0.44492952334900704,K_h=-3.88434410928115,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.48, MAE_g(kcal/mol): 0.376, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.968, MAE_h(kcal/mol): 0.747)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.48, MAE_g(kcal/mol): 0.376, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.968, MAE_h(kcal/mol): 0.747)"""), +) + +entry( + index = 1235, + label = "[O]O + [CH2]C(C)CO <=> CC(C)CO + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.9922948770538698,B_g=-5.6706596155382245,E_g=0.3061859308811894,L_g=0.6871205494780409,A_g=1.0843654387591473,K_g=-2.1224023783162758,S_h=-0.5453934603052832,B_h=-10.105565158532478,E_h=0.16212042537212729,L_h=1.013743799311007,A_h=2.8841323367940235,K_h=-4.698398882205734,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.662, MAE_g(kcal/mol): 0.518, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.406, MAE_h(kcal/mol): 1.075)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.662, MAE_g(kcal/mol): 0.518, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.406, MAE_h(kcal/mol): 1.075)"""), +) + +entry( + index = 1236, + label = "[OH] + CC(C)[CH]O <=> CC(C)CO + [O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.8648475214959115,B_g=-4.327565635745019,E_g=0.2341715042734946,L_g=0.21447456165390216,A_g=0.9112713166614784,K_g=-0.3821001615356364,S_h=2.023448515859306,B_h=-7.696182651219393,E_h=0.47968322820925546,L_h=0.2801628023737264,A_h=2.031094184319386,K_h=-2.3673496569294805,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.562, MAE_g(kcal/mol): 0.426, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.19, MAE_h(kcal/mol): 0.903)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.562, MAE_g(kcal/mol): 0.426, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.19, MAE_h(kcal/mol): 0.903)"""), +) + +entry( + index = 1237, + label = "[OH] + C[C](C)CO <=> CC(C)CO + [O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.04942195278797623,B_g=-4.61922992787317,E_g=0.13286456456275128,L_g=0.43423438405537634,A_g=0.5579212142825379,K_g=-1.2686385104269235,S_h=1.1708501909087385,B_h=-9.73951870162539,E_h=-0.046936927276981864,L_h=0.7192059673589327,A_h=1.8231364004804516,K_h=-3.930078841325674,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.531, MAE_g(kcal/mol): 0.406, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.2819999999999998, MAE_h(kcal/mol): 0.99)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.531, MAE_g(kcal/mol): 0.406, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.2819999999999998, MAE_h(kcal/mol): 0.99)"""), +) + +entry( + index = 1238, + label = "[OH] + [CH2]C(C)CO <=> CC(C)CO + [O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5424172940590776,B_g=-3.6495421855564882,E_g=0.1766347336664306,L_g=0.45388001346382734,A_g=0.6587809960104769,K_g=-0.8034475991357677,S_h=0.04514829534576469,B_h=-7.700470969579074,E_h=0.06638463429960141,L_h=0.759391542141443,A_h=2.051003710242279,K_h=-3.107484083975401,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.428, MAE_g(kcal/mol): 0.324, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.048, MAE_h(kcal/mol): 0.7829999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.428, MAE_g(kcal/mol): 0.324, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.048, MAE_h(kcal/mol): 0.7829999999999999)"""), +) + +entry( + index = 1239, + label = "CC(C)COO + C=C[C]=O <=> CC(C)CO[O] + C=CC=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.05782265849770935,B_g=-3.146599411782675,E_g=-0.0013854567008198613,L_g=0.2968982396645822,A_g=0.8370724133509038,K_g=-0.794372491222461,S_h=0.6482397963502708,B_h=-6.017874123956392,E_h=0.1343013344747126,L_h=0.49107476108266324,A_h=1.6394424350527004,K_h=-2.6886290023449986,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.354, MAE_g(kcal/mol): 0.26899999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7609999999999999, MAE_h(kcal/mol): 0.591)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.354, MAE_g(kcal/mol): 0.26899999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7609999999999999, MAE_h(kcal/mol): 0.591)"""), +) + +entry( + index = 1240, + label = "CC(C)COO + [CH]=C <=> CC(C)CO[O] + C=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.22876162572743605,B_g=-3.1712737358829903,E_g=0.03612450064359936,L_g=0.37106049068148445,A_g=0.8085789202499154,K_g=-0.5648631587041062,S_h=0.37380208224818623,B_h=-6.044256444941845,E_h=0.08656538719567063,L_h=0.5612125902543269,A_h=1.7164635649760565,K_h=-2.4397599283088383,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.32799999999999996, MAE_g(kcal/mol): 0.248, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.765, MAE_h(kcal/mol): 0.595)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.32799999999999996, MAE_g(kcal/mol): 0.248, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.765, MAE_h(kcal/mol): 0.595)"""), +) + +entry( + index = 1241, + label = "CC(C)COO + [CH]=O <=> CC(C)CO[O] + C=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.03871948303561116,B_g=-3.0024386103100644,E_g=-0.022819718040487987,L_g=0.3134284241108721,A_g=0.9434886827995912,K_g=-0.2671145858263224,S_h=0.7356628472178776,B_h=-5.905080355408691,E_h=-0.003093453585957575,L_h=0.507854181125926,A_h=1.7908677211311972,K_h=-1.986854865856699,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.35600000000000004, MAE_g(kcal/mol): 0.259, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.778, MAE_h(kcal/mol): 0.598)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.35600000000000004, MAE_g(kcal/mol): 0.259, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.778, MAE_h(kcal/mol): 0.598)"""), +) + +entry( + index = 1242, + label = "CC(C)COO + C[C]=O <=> CC(C)CO[O] + CC=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.10714931532213712,B_g=-3.1349146605598874,E_g=-0.18824618030187323,L_g=0.3756420273905449,A_g=0.9830584990484041,K_g=-0.9791367036254482,S_h=0.553259042527398,B_h=-5.977453974494377,E_h=-0.11925190269279104,L_h=0.5517782898630297,A_h=1.820783323226678,K_h=-2.764711833550339,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.36, MAE_g(kcal/mol): 0.266, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.78, MAE_h(kcal/mol): 0.6)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.36, MAE_g(kcal/mol): 0.266, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.78, MAE_h(kcal/mol): 0.6)"""), +) + +entry( + index = 1243, + label = "CC(C)COO + CC[C]=O <=> CC(C)CO[O] + CCC=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.06624535558364598,B_g=-3.1599555075969277,E_g=-0.008679263141644,L_g=0.3194613916493628,A_g=1.0416215338782975,K_g=-0.8450259610778326,S_h=0.5937598270354919,B_h=-6.072464050152187,E_h=0.05210490068480198,L_h=0.4868157645579207,A_h=2.004777837462543,K_h=-2.547085174640603,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.35100000000000003, MAE_g(kcal/mol): 0.255, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.782, MAE_h(kcal/mol): 0.602)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.35100000000000003, MAE_g(kcal/mol): 0.255, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.782, MAE_h(kcal/mol): 0.602)"""), +) + +entry( + index = 1244, + label = "CC(C)COO + [O]O <=> CC(C)CO[O] + OO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.40244951498259907,B_g=-3.848674097079089,E_g=-0.002836887530250193,L_g=0.4823881674822848,A_g=0.7850774695471191,K_g=-1.4115677948321386,S_h=0.23917820758915578,B_h=-6.821878837955981,E_h=0.050448217010805756,L_h=0.6223559465587633,A_h=1.8238401245189628,K_h=-3.3755223076022705,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.44, MAE_g(kcal/mol): 0.34600000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.935, MAE_h(kcal/mol): 0.733)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.44, MAE_g(kcal/mol): 0.34600000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.935, MAE_h(kcal/mol): 0.733)"""), +) + +entry( + index = 1245, + label = "CC(C)COO + [O][O] <=> CC(C)CO[O] + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.05399615903830212,B_g=-2.753584197191373,E_g=-0.11813767296514756,L_g=0.3529176053136054,A_g=0.4530590020855637,K_g=-0.2676057265615337,S_h=0.5272652358548731,B_h=-5.163311236064978,E_h=0.08604492462552135,L_h=0.6268348568455406,A_h=0.9777512469246284,K_h=-2.2900279781980104,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.318, MAE_g(kcal/mol): 0.235, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.76, MAE_h(kcal/mol): 0.602)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.318, MAE_g(kcal/mol): 0.235, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.76, MAE_h(kcal/mol): 0.602)"""), +) + +entry( + index = 1246, + label = "CC(C)OO + [CH2]C(=C)C <=> CC(C)O[O] + C=C(C)C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5738136488189266,B_g=-2.523605715314011,E_g=1.1020391747680187,L_g=0.07953547726928835,A_g=-0.21772928533201868,K_g=-0.459927641919787,S_h=-0.052852607475720646,B_h=-5.314003476270027,E_h=1.1169639887514538,L_h=0.3103789532773215,A_h=0.6924864452716925,K_h=-2.5306869384515345,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.644, MAE_g(kcal/mol): 0.498, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.9890000000000001, MAE_h(kcal/mol): 0.757)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.644, MAE_g(kcal/mol): 0.498, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.9890000000000001, MAE_h(kcal/mol): 0.757)"""), +) + +entry( + index = 1247, + label = "CC(C)OO + [CH]=O <=> CC(C)O[O] + C=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.2087714647584638,B_g=-2.735221398061459,E_g=-0.11656162433723077,L_g=0.38807448540425116,A_g=0.666177428873584,K_g=-0.5412004379091511,S_h=0.33580831462729027,B_h=-5.447989601019154,E_h=-0.04133645680382645,L_h=0.5747006343258007,A_h=1.6023576443148821,K_h=-2.3103260184338312,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.319, MAE_g(kcal/mol): 0.223, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.738, MAE_h(kcal/mol): 0.552)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.319, MAE_g(kcal/mol): 0.223, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.738, MAE_h(kcal/mol): 0.552)"""), +) + +entry( + index = 1248, + label = "CC(C)OO + C[C]=O <=> CC(C)O[O] + CC=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.27096307666193314,B_g=-2.7608999950084008,E_g=-0.13251270254349545,L_g=0.39057417183271453,A_g=0.7454050268760236,K_g=-0.8238629267113409,S_h=0.3072415169389569,B_h=-5.531417551876461,E_h=-0.0883173668332153,L_h=0.5475119628795527,A_h=1.7801139381676905,K_h=-2.4815655344716725,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.315, MAE_g(kcal/mol): 0.22399999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.75, MAE_h(kcal/mol): 0.569)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.315, MAE_g(kcal/mol): 0.22399999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.75, MAE_h(kcal/mol): 0.569)"""), +) + +entry( + index = 1249, + label = "CC(C)OO + CC[C]=O <=> CC(C)O[O] + CCC=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.34148208968779065,B_g=-2.9445939604361517,E_g=-0.19933716436716664,L_g=0.41640670841308064,A_g=0.7935588103029317,K_g=-1.1763553654183454,S_h=0.22211289965524764,B_h=-5.728504265412138,E_h=-0.12646507408753574,L_h=0.5884012617005749,A_h=1.7544573325969526,K_h=-2.941925673456795,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.317, MAE_g(kcal/mol): 0.22699999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.742, MAE_h(kcal/mol): 0.563)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.317, MAE_g(kcal/mol): 0.22699999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.742, MAE_h(kcal/mol): 0.563)"""), +) + +entry( + index = 1250, + label = "CC(C)OO + C[CH]C <=> CC(C)O[O] + CCC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.21767064166214267,B_g=-2.8064441351258282,E_g=0.09628557547761313,L_g=0.2997204662773634,A_g=0.5658161183395908,K_g=-0.7806572029302178,S_h=0.31472591530687793,B_h=-5.578141895850142,E_h=0.15878506664793132,L_h=0.4993361880764409,A_h=1.4794038599611703,K_h=-2.6690053643127514,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.335, MAE_g(kcal/mol): 0.247, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.743, MAE_h(kcal/mol): 0.5710000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.335, MAE_g(kcal/mol): 0.247, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.743, MAE_h(kcal/mol): 0.5710000000000001)"""), +) + +entry( + index = 1251, + label = "CC(C)OO + [CH2]CC <=> CC(C)O[O] + CCC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.27448169685449153,B_g=-2.75232335828904,E_g=0.08459349379609102,L_g=0.317929325773853,A_g=0.46213410999887056,K_g=-0.8602000106582406,S_h=0.24512320962283257,B_h=-5.4748923845747575,E_h=0.16868118593950177,L_h=0.48429408675325386,A_h=1.427812091387783,K_h=-2.729862832726542,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.315, MAE_g(kcal/mol): 0.228, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.737, MAE_h(kcal/mol): 0.5670000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.315, MAE_g(kcal/mol): 0.228, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.737, MAE_h(kcal/mol): 0.5670000000000001)"""), +) + +entry( + index = 1252, + label = "CC(C)OO + C[CH2] <=> CC(C)O[O] + CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.2800894977863814,B_g=-2.7500435856226115,E_g=0.0746533917521136,L_g=0.30976319474362374,A_g=0.489256807316508,K_g=-0.6162789962678655,S_h=0.2611549228751766,B_h=-5.545477371729226,E_h=0.11626107552911642,L_h=0.5109769565468215,A_h=1.4169556820019935,K_h=-2.584910341710606,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.35600000000000004, MAE_g(kcal/mol): 0.266, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.755, MAE_h(kcal/mol): 0.5770000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.35600000000000004, MAE_g(kcal/mol): 0.266, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.755, MAE_h(kcal/mol): 0.5770000000000001)"""), +) + +entry( + index = 1253, + label = "CC(C)OO + [O][O] <=> CC(C)O[O] + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.2133016882563827,B_g=-2.52507180706091,E_g=-0.20409463208585496,L_g=0.42025519924869137,A_g=0.21757534569859424,K_g=-0.47172235002359214,S_h=0.15524445507916948,B_h=-4.81816391700994,E_h=0.00844468846214011,L_h=0.6871132190193063,A_h=0.8146778619170166,K_h=-2.5423057155457114,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.29600000000000004, MAE_g(kcal/mol): 0.213, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7509999999999999, MAE_h(kcal/mol): 0.5820000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.29600000000000004, MAE_g(kcal/mol): 0.213, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7509999999999999, MAE_h(kcal/mol): 0.5820000000000001)"""), +) + +entry( + index = 1254, + label = "CC(CCO)OO + [O]O <=> CC(CCO)O[O] + OO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.08059106332705587,B_g=-4.415047330282502,E_g=0.4086510830719832,L_g=0.4198153717246215,A_g=-0.6775543008295228,K_g=-1.2565652448912075,S_h=0.3455724856616398,B_h=-7.433180452743124,E_h=0.7553891116724079,L_h=0.549183307471018,A_h=-0.8189955021116352,K_h=-3.324876168205633,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.529, MAE_g(kcal/mol): 0.408, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.143, MAE_h(kcal/mol): 0.8540000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.529, MAE_g(kcal/mol): 0.408, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.143, MAE_h(kcal/mol): 0.8540000000000001)"""), +) + +entry( + index = 1255, + label = "CC(CCO)OO + [O][O] <=> CC(CCO)O[O] + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.2921114501109559,B_g=-3.224316935285808,E_g=-0.2109706023788128,L_g=0.359155825696662,A_g=0.2932036884623959,K_g=-0.725927998018466,S_h=0.7827537141282838,B_h=-5.714825629413567,E_h=-0.009866797456632452,L_h=0.6209118461880674,A_h=0.4733936946150573,K_h=-2.522462163751429,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.386, MAE_g(kcal/mol): 0.284, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.84, MAE_h(kcal/mol): 0.652)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.386, MAE_g(kcal/mol): 0.284, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.84, MAE_h(kcal/mol): 0.652)"""), +) + +entry( + index = 1256, + label = "CC(CO)COO + [O]O <=> CC(CO)CO[O] + OO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.09059713949964375,B_g=-1.1030874303670517,E_g=-0.49749624293408223,L_g=0.29829102682413655,A_g=0.7387929530975076,K_g=-1.3591037016693461,S_h=-0.2925219558000877,B_h=-0.8664968747111732,E_h=-0.26212254342813024,L_h=0.2833002387120909,A_h=1.278138784946831,K_h=-1.9945225256929826,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.29600000000000004, MAE_g(kcal/mol): 0.226, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.303, MAE_h(kcal/mol): 0.22699999999999998)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.29600000000000004, MAE_g(kcal/mol): 0.226, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.303, MAE_h(kcal/mol): 0.22699999999999998)"""), +) + +entry( + index = 1257, + label = "CC(CO)COO + [O][O] <=> CC(CO)CO[O] + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.8156161606350322,B_g=-1.6433422390994528,E_g=-0.6249289375745716,L_g=0.53823160212168,A_g=0.8958846837777702,K_g=-1.3130684208167074,S_h=-0.7187954616698008,B_h=-3.5460287777666615,E_h=-0.6340846805339578,L_h=0.8654559495708746,A_h=1.9533180171463769,K_h=-2.757645271330284,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.22899999999999998, MAE_g(kcal/mol): 0.147, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.605, MAE_h(kcal/mol): 0.414)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.22899999999999998, MAE_g(kcal/mol): 0.147, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.605, MAE_h(kcal/mol): 0.414)"""), +) + +entry( + index = 1258, + label = "CC(O)C(C)OO + [O]O <=> CC(O)C(C)O[O] + OO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.8305776269121397,B_g=-3.996441484249072,E_g=0.04935597865936576,L_g=0.5776987919482098,A_g=0.6010902857699885,K_g=-1.5283420024726697,S_h=-0.40343179645302163,B_h=-7.811285514268459,E_h=0.019931517299096313,L_h=0.8470051849361466,A_h=2.1631963811737496,K_h=-3.871061318054242,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.41600000000000004, MAE_g(kcal/mol): 0.312, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.022, MAE_h(kcal/mol): 0.772)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.41600000000000004, MAE_g(kcal/mol): 0.312, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.022, MAE_h(kcal/mol): 0.772)"""), +) + +entry( + index = 1259, + label = "CC(O)C(C)OO + [O][O] <=> CC(O)C(C)O[O] + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.38001831125503943,B_g=-3.2010647201799847,E_g=-0.2638965144418784,L_g=0.517420429774444,A_g=0.19603845793664318,K_g=-0.8052875442781263,S_h=-0.1493141139629617,B_h=-6.305272089101066,E_h=-0.17064574888034686,L_h=0.9093067537206335,A_h=0.911366612625027,K_h=-3.145756409028208,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.373, MAE_g(kcal/mol): 0.252, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.9129999999999999, MAE_h(kcal/mol): 0.654)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.373, MAE_g(kcal/mol): 0.252, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.9129999999999999, MAE_h(kcal/mol): 0.654)"""), +) + +entry( + index = 1260, + label = "CC(O)CCOO + [O][O] <=> CC(O)CCO[O] + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.22709761159470537,B_g=-2.9738864735392,E_g=-0.2735067458428035,L_g=0.3556005532104311,A_g=0.3153709956755137,K_g=-0.4596857367815486,S_h=0.7554550858010184,B_h=-5.453201557179382,E_h=-0.0842049794831627,L_h=0.5916486549199569,A_h=0.7458668457762968,K_h=-2.13712926991388,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.344, MAE_g(kcal/mol): 0.254, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.773, MAE_h(kcal/mol): 0.595)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.344, MAE_g(kcal/mol): 0.254, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.773, MAE_h(kcal/mol): 0.595)"""), +) + +entry( + index = 1261, + label = "CC(=O)OO + C[CH2] <=> CC + CC(=O)O[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.20694618053357414,B_g=-0.2413406929158323,E_g=0.3521552376052177,L_g=-0.15879239710666582,A_g=0.3287417524072355,K_g=0.8463967568611833,S_h=0.5473506927873938,B_h=-0.8659910730584929,E_h=0.3479328933741476,L_h=-0.13882422751389703,A_h=0.6614199611548957,K_h=-0.1421522557793585,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.22899999999999998, MAE_g(kcal/mol): 0.174, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.285, MAE_h(kcal/mol): 0.223)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.22899999999999998, MAE_g(kcal/mol): 0.174, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.285, MAE_h(kcal/mol): 0.223)"""), +) + +entry( + index = 1262, + label = "CCOO + C[CH2] <=> CC + CCO[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.18057852046558978,B_g=-2.7099899590973218,E_g=0.19754120197721498,L_g=0.26757640472659566,A_g=0.4826154117030541,K_g=-0.4105936546366248,S_h=0.4352239959845335,B_h=-5.539378430062125,E_h=0.2273908299440852,L_h=0.4385740156261984,A_h=1.4382286732495029,K_h=-2.267589444011716,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.321, MAE_g(kcal/mol): 0.253, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.742, MAE_h(kcal/mol): 0.593)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.321, MAE_g(kcal/mol): 0.253, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.742, MAE_h(kcal/mol): 0.593)"""), +) + +entry( + index = 1263, + label = "COO + C[CH2] <=> CC + CO[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.15138863378482423,B_g=-2.7682964278715083,E_g=0.3158474754932559,L_g=0.22089604350532122,A_g=0.3827965551154136,K_g=-0.2940540216755975,S_h=0.47922140930898216,B_h=-5.647114182083022,E_h=0.34037519041888165,L_h=0.40560894269716713,A_h=1.353107386424528,K_h=-2.2784531838562403,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.35700000000000004, MAE_g(kcal/mol): 0.27399999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.775, MAE_h(kcal/mol): 0.609)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.35700000000000004, MAE_g(kcal/mol): 0.27399999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.775, MAE_h(kcal/mol): 0.609)"""), +) + +entry( + index = 1264, + label = "CO + C[CH2] <=> CC + C[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.04784590416005946,B_g=-2.28435420313751,E_g=0.041908232585117194,L_g=0.22127722735951505,A_g=0.14246013504620736,K_g=-0.14040760660054832,S_h=0.6940698243583436,B_h=-4.823199942160539,E_h=0.19753387151848048,L_h=0.36779110608589904,A_h=0.6036119635746553,K_h=-1.9384518468328178,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.264, MAE_g(kcal/mol): 0.20600000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.62, MAE_h(kcal/mol): 0.479)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.264, MAE_g(kcal/mol): 0.20600000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.62, MAE_h(kcal/mol): 0.479)"""), +) + +entry( + index = 1265, + label = "C + C[CH2] <=> CC + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.08984210224999059,B_g=-0.07809870735732702,E_g=-0.17655409862035115,L_g=0.11019878615568772,A_g=0.18042458083216537,K_g=0.4163627256606736,S_h=-0.04936330911810025,B_h=0.04351360304797195,E_h=0.01913982775577068,L_h=0.17540321659903518,A_h=0.2298758554550796,K_h=-0.7609602603106252,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.032, MAE_g(kcal/mol): 0.025, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.273, MAE_h(kcal/mol): 0.16399999999999998)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.032, MAE_g(kcal/mol): 0.025, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.273, MAE_h(kcal/mol): 0.16399999999999998)"""), +) + +entry( + index = 1266, + label = "[H][H] + C[CH2] <=> CC + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.04670235259747798,B_g=-0.004537553956653409,E_g=-0.06152454015863014,L_g=0.09127887216195195,A_g=0.10251646540193526,K_g=1.2714973893333772,S_h=0.05131321114147636,B_h=0.07091485779752031,E_h=0.15887303215274529,L_h=0.11279376854769953,A_h=0.17928102926958386,K_h=0.21902677652802457,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.031, MAE_g(kcal/mol): 0.025, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.172, MAE_h(kcal/mol): 0.11)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.031, MAE_g(kcal/mol): 0.025, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.172, MAE_h(kcal/mol): 0.11)"""), +) + +entry( + index = 1267, + label = "O + C[CH2] <=> CC + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.2374262279516111,B_g=-1.908536244737337,E_g=0.06369435594404114,L_g=0.20498894805146353,A_g=-0.5364796224841353,K_g=0.22883493031478105,S_h=0.2556424179068352,B_h=-4.478433806959694,E_h=0.25603826267849805,L_h=0.2589997680072346,A_h=-0.31290063108198835,K_h=-1.3642350227834938,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.311, MAE_g(kcal/mol): 0.245, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6679999999999999, MAE_h(kcal/mol): 0.546)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.311, MAE_g(kcal/mol): 0.245, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6679999999999999, MAE_h(kcal/mol): 0.546)"""), +) + +entry( + index = 1268, + label = "[O]O + C[CH2] <=> CC + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.579326153787268,B_g=-4.9933105675532685,E_g=0.3345548061836913,L_g=0.5421240757096977,A_g=0.792972373604172,K_g=-1.5246254598942799,S_h=-0.0993716986048362,B_h=-8.282494732180636,E_h=0.4015845208519285,L_h=0.7210532429600257,A_h=2.0805894416947073,K_h=-3.732163785953,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.5920000000000001, MAE_g(kcal/mol): 0.47, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.179, MAE_h(kcal/mol): 0.94)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.5920000000000001, MAE_g(kcal/mol): 0.47, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.179, MAE_h(kcal/mol): 0.94)"""), +) + +entry( + index = 1269, + label = "[OH] + C[CH2] <=> CC + [O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.018590043350683434,B_g=-3.037727438657931,E_g=0.29913402957860363,L_g=0.23910490300181084,A_g=0.7127551636725756,K_g=0.016185652885768544,S_h=0.6845475584622326,B_h=-6.164358680847837,E_h=0.30464653454694507,L_h=0.40471462673155856,A_h=1.7632392221608795,K_h=-1.9220975933961557,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.375, MAE_g(kcal/mol): 0.29600000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.831, MAE_h(kcal/mol): 0.652)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.375, MAE_g(kcal/mol): 0.29600000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.831, MAE_h(kcal/mol): 0.652)"""), +) + +entry( + index = 1270, + label = "COO + [CH2]C(O)=CC <=> CC=C(C)O + CO[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6660821329100355,B_g=-4.197882490273039,E_g=2.5735334697546675,L_g=-0.09509071070389018,A_g=-1.2479299645019706,K_g=-0.46542548597065947,S_h=0.3553659785309273,B_h=-8.648181996609734,E_h=2.6281820396203397,L_h=0.11384935460546704,A_h=0.08729110261038577,K_h=-3.0496467645602228,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 1.183, MAE_g(kcal/mol): 0.8320000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.7380000000000002, MAE_h(kcal/mol): 1.3430000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 1.183, MAE_g(kcal/mol): 0.8320000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.7380000000000002, MAE_h(kcal/mol): 1.3430000000000002)"""), +) + +entry( + index = 1271, + label = "C + [CH2]C(O)=CC <=> CC=C(C)O + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.1675229734594513,B_g=-1.4838827702479478,E_g=-0.06147322694748868,L_g=0.15247354167752974,A_g=0.28281642843561416,K_g=-0.16134339674627066,S_h=0.6975371313397606,B_h=-2.5766269233406245,E_h=0.23447938354034345,L_h=0.18870799920214654,A_h=0.5994262716372578,K_h=-1.6184186794021644,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.19899999999999998, MAE_g(kcal/mol): 0.16, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.473, MAE_h(kcal/mol): 0.375)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.19899999999999998, MAE_g(kcal/mol): 0.16, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.473, MAE_h(kcal/mol): 0.375)"""), +) + +entry( + index = 1272, + label = "[H][H] + [CH2]C(O)=CC <=> CC=C(C)O + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.07573096918608459,B_g=-0.10545597935446839,E_g=-0.13314312199466213,L_g=0.09299419950582415,A_g=0.06771144733054531,K_g=1.0558866065756278,S_h=0.22020698038427852,B_h=0.022467856021232146,E_h=0.13038686951049142,L_h=0.08026852314273801,A_h=0.055176362894556075,K_h=0.05330709591725944,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.036000000000000004, MAE_g(kcal/mol): 0.03, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.166, MAE_h(kcal/mol): 0.121)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.036000000000000004, MAE_g(kcal/mol): 0.03, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.166, MAE_h(kcal/mol): 0.121)"""), +) + +entry( + index = 1273, + label = "[O]O + [CH2]C(O)=CC <=> CC=C(C)O + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5754556715754537,B_g=-4.293061166481743,E_g=0.22017032809060605,L_g=0.5066226640585305,A_g=0.6481005176343154,K_g=-1.6537954732548448,S_h=-0.13809851209918186,B_h=-7.330627335047516,E_h=0.30486644830898,L_h=0.6717412470530669,A_h=1.8270948481970795,K_h=-3.90821208292067,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.494, MAE_g(kcal/mol): 0.39399999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.038, MAE_h(kcal/mol): 0.8290000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.494, MAE_g(kcal/mol): 0.39399999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.038, MAE_h(kcal/mol): 0.8290000000000001)"""), +) + +entry( + index = 1274, + label = "CC(C)OO + [CH2]C=CC <=> CC=CC + CC(C)O[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.40402556361051584,B_g=-2.5049863501283895,E_g=1.9927192328442962,L_g=-0.2615067848944325,A_g=-0.8749269022558445,K_g=0.6540675110441957,S_h=0.13090733208064068,B_h=-5.353104143159831,E_h=1.9437664294153278,L_h=-0.0062382203830566255,A_h=0.15667389453239633,K_h=-1.3396266728117887,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.9440000000000001, MAE_g(kcal/mol): 0.679, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.212, MAE_h(kcal/mol): 0.9079999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.9440000000000001, MAE_g(kcal/mol): 0.679, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.212, MAE_h(kcal/mol): 0.9079999999999999)"""), +) + +entry( + index = 1275, + label = "CCOO + [CH2]C=CC <=> CC=CC + CCO[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.23343845840004493,B_g=-2.6606779631903628,E_g=0.7487697074351575,L_g=0.10669482688059835,A_g=0.6143217637857549,K_g=-0.6141385023173924,S_h=0.43755508186210335,B_h=-5.629418454697946,E_h=0.6563985969217655,L_h=0.3055628418887572,A_h=1.6662059398923477,K_h=-2.583510224092317,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.528, MAE_g(kcal/mol): 0.37200000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.935, MAE_h(kcal/mol): 0.7190000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.528, MAE_g(kcal/mol): 0.37200000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.935, MAE_h(kcal/mol): 0.7190000000000001)"""), +) + +entry( + index = 1276, + label = "COO + [CH2]C=CC <=> CC=CC + CO[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.21028886971650457,B_g=-2.895135355354503,E_g=0.1849034911189428,L_g=0.2567493171757442,A_g=0.9276622223918131,K_g=-0.7229811536071984,S_h=0.4982292888075319,B_h=-5.9213099910468685,E_h=0.08513594774244378,L_h=0.4539973008035793,A_h=1.9910039055004243,K_h=-2.769637901819921,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.397, MAE_g(kcal/mol): 0.311, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.83, MAE_h(kcal/mol): 0.66)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.397, MAE_g(kcal/mol): 0.311, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.83, MAE_h(kcal/mol): 0.66)"""), +) + +entry( + index = 1277, + label = "CO + [CH2]C=CC <=> CC=CC + C[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.12500631279937088,B_g=-2.174925115148944,E_g=0.35899455560450305,L_g=0.09848471309796211,A_g=0.8371530483969832,K_g=-0.05547691170267043,S_h=0.700909142357629,B_h=-4.689851567321311,E_h=0.560032386398073,L_h=0.26761305702026816,A_h=1.5709026458851572,K_h=-1.8399964555697939,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.29600000000000004, MAE_g(kcal/mol): 0.22699999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.62, MAE_h(kcal/mol): 0.465)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.29600000000000004, MAE_g(kcal/mol): 0.22699999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.62, MAE_h(kcal/mol): 0.465)"""), +) + +entry( + index = 1278, + label = "C + [CH2]C=CC <=> CC=CC + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.12073265535715938,B_g=-0.08086229030023223,E_g=-0.19817895188711615,L_g=0.11335821387025577,A_g=0.19577456142220126,K_g=0.2520431626681974,S_h=-0.06351109447567874,B_h=0.017915641147109744,E_h=0.0008796550481395945,L_h=0.17985280505087464,A_h=0.17895848908526604,K_h=-0.8838700619119303,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.033, MAE_g(kcal/mol): 0.026000000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.28300000000000003, MAE_h(kcal/mol): 0.171)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.033, MAE_g(kcal/mol): 0.026000000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.28300000000000003, MAE_h(kcal/mol): 0.171)"""), +) + +entry( + index = 1279, + label = "[H][H] + [CH2]C=CC <=> CC=CC + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.03816236817178942,B_g=0.009500274519907622,E_g=-0.05178969095921864,L_g=0.08544382700929262,A_g=0.10765511697481739,K_g=1.2651712034455065,S_h=0.07098083192613079,B_h=0.08153669250380592,E_h=0.15656393765137888,L_h=0.11993363535509922,A_h=0.09864598319012104,K_h=0.22527232736981567,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.035, MAE_g(kcal/mol): 0.027999999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.198, MAE_h(kcal/mol): 0.127)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.035, MAE_g(kcal/mol): 0.027999999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.198, MAE_h(kcal/mol): 0.127)"""), +) + +entry( + index = 1280, + label = "O + [CH2]C=CC <=> CC=CC + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.22735417765041271,B_g=-2.941676437859822,E_g=0.48663983354829277,L_g=0.09936436814610171,A_g=1.0718816675342995,K_g=0.21001031228459374,S_h=1.2417723791649933,B_h=-6.8629587287041,E_h=0.7459694721985798,L_h=0.20243794841185872,A_h=1.5732264013039925,K_h=-1.5781891218672468,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.429, MAE_g(kcal/mol): 0.314, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.902, MAE_h(kcal/mol): 0.6829999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.429, MAE_g(kcal/mol): 0.314, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.902, MAE_h(kcal/mol): 0.6829999999999999)"""), +) + +entry( + index = 1281, + label = "OO + [CH2]C=CC <=> CC=CC + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.3684435169132692,B_g=-3.2387652694515014,E_g=0.28635704000437606,L_g=0.11974304342800232,A_g=0.5168486539931533,K_g=-0.23532238629481053,S_h=1.4427075835362801,B_h=-6.558612742965269,E_h=0.20885209980454325,L_h=0.20679224090014972,A_h=1.4756579955478424,K_h=-2.1389472236800353,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.429, MAE_g(kcal/mol): 0.344, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.9590000000000001, MAE_h(kcal/mol): 0.775)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.429, MAE_g(kcal/mol): 0.344, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.9590000000000001, MAE_h(kcal/mol): 0.775)"""), +) + +entry( + index = 1282, + label = "[O]O + [CH2]C=CC <=> CC=CC + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6685891497972335,B_g=-5.02327748285989,E_g=0.2574677021317249,L_g=0.5649144719152477,A_g=0.8883636331161765,K_g=-1.8833781103605445,S_h=-0.18426574120904157,B_h=-8.314807394282298,E_h=0.2695409676674408,L_h=0.7509028709268959,A_h=2.1080273487379277,K_h=-4.200675395050882,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.593, MAE_g(kcal/mol): 0.47600000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.181, MAE_h(kcal/mol): 0.946)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.593, MAE_g(kcal/mol): 0.47600000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.181, MAE_h(kcal/mol): 0.946)"""), +) + +entry( + index = 1283, + label = "[OH] + [CH2]C=CC <=> CC=CC + [O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.21423998697439825,B_g=-2.94905820980546,E_g=0.46466311826227186,L_g=0.13787126787841247,A_g=1.3120641479700814,K_g=0.11257385478566463,S_h=0.9072908775686469,B_h=-6.1013900403185115,E_h=0.4023029058079091,L_h=0.3620000436856467,A_h=2.5564681618207588,K_h=-1.785047336896007,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.436, MAE_g(kcal/mol): 0.332, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.875, MAE_h(kcal/mol): 0.68)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.436, MAE_g(kcal/mol): 0.332, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.875, MAE_h(kcal/mol): 0.68)"""), +) + +entry( + index = 1284, + label = "C + CC=C[C]=O <=> CC=CC=O + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.17304280888652726,B_g=-0.11922258085785306,E_g=0.08967350169909717,L_g=-0.03826499459407237,A_g=0.28260384513231374,K_g=1.00729299562465,S_h=0.3935356771614512,B_h=-0.2878817754211513,E_h=0.26709259445011896,L_h=0.011230262781248824,A_h=0.18809224066844882,K_h=0.144314741106035,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.129, MAE_g(kcal/mol): 0.099, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.213, MAE_h(kcal/mol): 0.166)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.129, MAE_g(kcal/mol): 0.099, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.213, MAE_h(kcal/mol): 0.166)"""), +) + +entry( + index = 1285, + label = "C + [CH2]C=CC=O <=> CC=CC=O + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5763060047886555,B_g=-0.13941799467139127,E_g=-0.37391936958793814,L_g=0.2726417517121329,A_g=0.11136432909447268,K_g=-0.328719761031032,S_h=-0.715049597256473,B_h=0.10453234155392184,E_h=-0.20512089630868444,L_h=0.4084678216036207,A_h=0.3337484557228967,K_h=-1.7452429459676901,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.11599999999999999, MAE_g(kcal/mol): 0.095, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.386, MAE_h(kcal/mol): 0.253)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.11599999999999999, MAE_g(kcal/mol): 0.095, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.386, MAE_h(kcal/mol): 0.253)"""), +) + +entry( + index = 1286, + label = "C=C + CC=C[C]=O <=> CC=CC=O + [CH]=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.03322163898473869,B_g=-0.15204104461219442,E_g=-0.19134696434656537,L_g=0.08966617124036268,A_g=0.36375935378192586,K_g=0.4004922825004884,S_h=0.16953151915270337,B_h=-0.23700106134501028,E_h=-0.02966636649850783,L_h=0.08196918956914123,A_h=0.4366900877314328,K_h=-0.32014312431167097,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.071, MAE_g(kcal/mol): 0.046, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.079, MAE_h(kcal/mol): 0.062)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.071, MAE_g(kcal/mol): 0.046, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.079, MAE_h(kcal/mol): 0.062)"""), +) + +entry( + index = 1287, + label = "C=C + [CH2]C=CC=O <=> CC=CC=O + [CH]=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.028090317870591054,B_g=-0.09160874280500428,E_g=-0.13142779465078994,L_g=0.06940478329821402,A_g=0.48540098602216286,K_g=0.2849642528448217,S_h=0.034519130180744595,B_h=-0.02940246998406595,E_h=0.04052277588429733,L_h=0.14945339267891714,A_h=0.55119185316427,K_h=-0.7832448548634949,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.057999999999999996, MAE_g(kcal/mol): 0.039, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.23600000000000002, MAE_h(kcal/mol): 0.147)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.057999999999999996, MAE_g(kcal/mol): 0.039, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.23600000000000002, MAE_h(kcal/mol): 0.147)"""), +) + +entry( + index = 1288, + label = "[H][H] + CC=C[C]=O <=> CC=CC=O + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.007623677083876487,B_g=0.011347550121000772,E_g=-0.08867655931120565,L_g=0.08710784114202336,A_g=0.1623110172992242,K_g=1.4135103663967803,S_h=0.14814124056544226,B_h=0.01894923582867377,E_h=0.18291693680189422,L_h=0.0948194837307138,A_h=0.189851550764728,K_h=0.5440739777330739,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.051, MAE_g(kcal/mol): 0.040999999999999995, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.154, MAE_h(kcal/mol): 0.105)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.051, MAE_g(kcal/mol): 0.040999999999999995, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.154, MAE_h(kcal/mol): 0.105)"""), +) + +entry( + index = 1289, + label = "[H][H] + [CH2]C=CC=O <=> CC=CC=O + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.1535877714051732,B_g=-0.04585201938427637,E_g=-0.08864723747626765,L_g=0.11854084819554488,A_g=0.03554539440357412,K_g=1.0495237683940848,S_h=-0.06906025173769267,B_h=0.019850882253016854,E_h=0.12384810031932042,L_h=0.15242222846638828,A_h=0.007565033414000515,K_h=-0.05230282307063339,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.034, MAE_g(kcal/mol): 0.027999999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.2, MAE_h(kcal/mol): 0.128)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.034, MAE_g(kcal/mol): 0.027999999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.2, MAE_h(kcal/mol): 0.128)"""), +) + +entry( + index = 1290, + label = "O + CC=C[C]=O <=> CC=CC=O + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5061388537820538,B_g=-2.507170826831269,E_g=-0.05501509280239715,L_g=0.3720061198582346,A_g=0.11719204378839751,K_g=-0.34535257189960483,S_h=-0.16457612904818367,B_h=-5.288002339138766,E_h=0.3770348145500992,L_h=0.43716656754917504,A_h=0.5646505754008058,K_h=-1.8760549820847823,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.32899999999999996, MAE_g(kcal/mol): 0.23800000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.759, MAE_h(kcal/mol): 0.584)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.32899999999999996, MAE_g(kcal/mol): 0.23800000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.759, MAE_h(kcal/mol): 0.584)"""), +) + +entry( + index = 1291, + label = "OO + CC=C[C]=O <=> CC=CC=O + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6091317990017313,B_g=-2.220945735084114,E_g=-0.24855386431057697,L_g=0.4093767984866984,A_g=0.31469659347194,K_g=-0.7101748421980327,S_h=-0.005145982031616629,B_h=-4.953799394974331,E_h=-0.18622297369115218,L_h=0.5192970272104752,A_h=1.328073869846222,K_h=-2.429717199842578,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.254, MAE_g(kcal/mol): 0.196, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.674, MAE_h(kcal/mol): 0.534)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.254, MAE_g(kcal/mol): 0.196, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.674, MAE_h(kcal/mol): 0.534)"""), +) + +entry( + index = 1292, + label = "[O]O + CC=C[C]=O <=> CC=CC=O + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.9778098905945045,B_g=-5.033444829124637,E_g=0.18628161736102813,L_g=0.6672183540138825,A_g=0.8030151020704325,K_g=-1.930556942775765,S_h=-0.5116220369154573,B_h=-8.315437813733466,E_h=0.2501445738559627,L_h=0.806343130335894,A_h=2.2499743516727206,K_h=-4.038181116283295,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.585, MAE_g(kcal/mol): 0.47, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.212, MAE_h(kcal/mol): 0.987)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.585, MAE_g(kcal/mol): 0.47, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.212, MAE_h(kcal/mol): 0.987)"""), +) + +entry( + index = 1293, + label = "[OH] + CC=C[C]=O <=> CC=CC=O + [O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.059713916851209484,B_g=-2.842026181823075,E_g=0.23580619657128735,L_g=0.2594102736963665,A_g=0.7507342703760026,K_g=-0.08081097708909077,S_h=0.6061922850491981,B_h=-5.821930961983297,E_h=0.3237057272566363,L_h=0.41167123207059575,A_h=1.9294280521306526,K_h=-1.8046416530933165,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.36, MAE_g(kcal/mol): 0.28600000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.821, MAE_h(kcal/mol): 0.644)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.36, MAE_g(kcal/mol): 0.28600000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.821, MAE_h(kcal/mol): 0.644)"""), +) + +entry( + index = 1294, + label = "CC(=O)OO + C[C]=O <=> CC=O + CC(=O)O[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.08641877802098069,B_g=-0.36501286222552476,E_g=-0.27827154402022625,L_g=0.12145837077187453,A_g=0.7906999313964782,K_g=-0.01837746004738303,S_h=0.20145566694143618,B_h=-0.7936541062664801,E_h=-0.23578420519508383,L_h=0.10247248264952828,A_h=1.2128170671637317,K_h=-0.7993645336206532,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.139, MAE_g(kcal/mol): 0.094, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.18600000000000003, MAE_h(kcal/mol): 0.129)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.139, MAE_g(kcal/mol): 0.094, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.18600000000000003, MAE_h(kcal/mol): 0.129)"""), +) + +entry( + index = 1295, + label = "C + C[C]=O <=> CC=O + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.125878637388776,B_g=-0.10407052265364855,E_g=-0.06245550841791122,L_g=0.01769572738507485,A_g=0.2639991408641614,K_g=0.8255562626790096,S_h=0.33052305387971814,B_h=-0.22181968130586777,E_h=0.12080595994450434,L_h=0.05265468508988923,A_h=0.17730180541126978,K_h=-0.08759898187723462,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.081, MAE_g(kcal/mol): 0.062, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.18600000000000003, MAE_h(kcal/mol): 0.13)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.081, MAE_g(kcal/mol): 0.062, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.18600000000000003, MAE_h(kcal/mol): 0.13)"""), +) + +entry( + index = 1296, + label = "[H][H] + C[C]=O <=> CC=O + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.13333371392175905,B_g=0.07780548900794716,E_g=-0.07757091432844326,L_g=0.050118346367753405,A_g=0.13932269870784278,K_g=1.5067538014995774,S_h=0.2872880082636571,B_h=0.12967581501324524,E_h=0.18555590194631302,L_h=0.06669251356645026,A_h=0.05030160783611582,K_h=0.6292539082279246,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.055, MAE_g(kcal/mol): 0.045, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.192, MAE_h(kcal/mol): 0.125)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.055, MAE_g(kcal/mol): 0.045, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.192, MAE_h(kcal/mol): 0.125)"""), +) + +entry( + index = 1297, + label = "[H][H] + [CH2]C=O <=> CC=O + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.18344472983077795,B_g=-0.1278358698708866,E_g=-0.10278769237511165,L_g=0.133480323096449,A_g=0.09637354098242709,K_g=1.0261249441135716,S_h=-0.06925084366478959,B_h=-0.1271687981260474,E_h=0.08563441893638954,L_h=0.1567325382022723,A_h=0.11946448599609145,K_h=-0.041519718272188866,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.038, MAE_g(kcal/mol): 0.031, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.155, MAE_h(kcal/mol): 0.10300000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.038, MAE_g(kcal/mol): 0.031, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.155, MAE_h(kcal/mol): 0.10300000000000001)"""), +) + +entry( + index = 1298, + label = "O + C[C]=O <=> CC=O + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4542685277767557,B_g=-2.3668365248180656,E_g=-0.06668518310771578,L_g=0.36178746038234627,A_g=0.655255045359184,K_g=-0.3077839708853096,S_h=-0.09133018537309343,B_h=-5.031971406919003,E_h=0.25534919955745533,L_h=0.45890137769695755,A_h=1.1814500342388206,K_h=-1.8327173100464385,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.314, MAE_g(kcal/mol): 0.21100000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.726, MAE_h(kcal/mol): 0.5429999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.314, MAE_g(kcal/mol): 0.21100000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.726, MAE_h(kcal/mol): 0.5429999999999999)"""), +) + +entry( + index = 1299, + label = "O + [CH2]C=O <=> CC=O + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.44738522702506334,B_g=-3.060935671011348,E_g=-0.05376158435879823,L_g=0.4486020831749898,A_g=-1.0285439954959557,K_g=-0.7134222354174147,S_h=0.4138703696909447,B_h=-7.239553715730129,E_h=0.07847256075278634,L_h=0.6746514391706621,A_h=-0.717028821114787,K_h=-3.050680359241787,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.41600000000000004, MAE_g(kcal/mol): 0.319, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.031, MAE_h(kcal/mol): 0.7659999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.41600000000000004, MAE_g(kcal/mol): 0.319, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.031, MAE_h(kcal/mol): 0.7659999999999999)"""), +) + +entry( + index = 1300, + label = "OO + C[C]=O <=> CC=O + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.16066166408396246,B_g=-2.488236251920065,E_g=-0.05939137666689164,L_g=0.2964657425992469,A_g=0.6265636298723642,K_g=-0.29755798095068686,S_h=0.5690121983478312,B_h=-5.307516020289997,E_h=-0.08139741378785051,L_h=0.4208489664061856,A_h=1.6005690123836651,K_h=-1.9949476922995832,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.287, MAE_g(kcal/mol): 0.22, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7190000000000001, MAE_h(kcal/mol): 0.565)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.287, MAE_g(kcal/mol): 0.22, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7190000000000001, MAE_h(kcal/mol): 0.565)"""), +) + +entry( + index = 1301, + label = "[O]O + C[C]=O <=> CC=O + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3573012196368343,B_g=-4.627652624959107,E_g=0.40902493646744253,L_g=0.45193011144045125,A_g=0.6356167464094675,K_g=-1.183891076997408,S_h=0.1561241101273091,B_h=-7.831744824596439,E_h=0.49592752476489993,L_h=0.590409807393827,A_h=1.913880149154785,K_h=-3.209054920200586,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.568, MAE_g(kcal/mol): 0.44299999999999995, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.161, MAE_h(kcal/mol): 0.9259999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.568, MAE_g(kcal/mol): 0.44299999999999995, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.161, MAE_h(kcal/mol): 0.9259999999999999)"""), +) + +entry( + index = 1302, + label = "[OH] + C[C]=O <=> CC=O + [O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.07716773909804595,B_g=-2.7705248873267947,E_g=0.1892797749834373,L_g=0.2725244643723809,A_g=0.9416487376572326,K_g=0.26464422123279707,S_h=0.6335422265876051,B_h=-5.7185568329094245,E_h=0.1829389281780977,L_h=0.42560643412487387,A_h=2.112147066546715,K_h=-1.4425756352790593,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.36, MAE_g(kcal/mol): 0.278, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.826, MAE_h(kcal/mol): 0.6409999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.36, MAE_g(kcal/mol): 0.278, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.826, MAE_h(kcal/mol): 0.6409999999999999)"""), +) + +entry( + index = 1303, + label = "CCC(C)(O)OO + [O]O <=> CCC(C)(O)O[O] + OO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.8312373681982445,B_g=-5.773652560757902,E_g=0.009852136539163461,L_g=0.7676383082177518,A_g=0.6490901295634725,K_g=-2.481726804563831,S_h=-0.5283354828301094,B_h=-10.035691225875256,E_h=0.016112348298423576,L_h=1.1061002489069298,A_h=2.3896195905648816,K_h=-5.272667019466199,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.639, MAE_g(kcal/mol): 0.493, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.3630000000000002, MAE_h(kcal/mol): 1.031)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.639, MAE_g(kcal/mol): 0.493, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.3630000000000002, MAE_h(kcal/mol): 1.031)"""), +) + +entry( + index = 1304, + label = "CCC(C)(O)OO + [O][O] <=> CCC(C)(O)O[O] + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6964595539057895,B_g=-2.6078180252559076,E_g=-0.37388271729426564,L_g=0.5418748401127248,A_g=0.24643536173630748,K_g=-0.8750002068431894,S_h=-0.3384985929828505,B_h=-5.8903241419761505,E_h=-0.45640902172722864,L_h=0.9413701802253217,A_h=1.4441003706958346,K_h=-3.2288838110773996,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.33, MAE_g(kcal/mol): 0.235, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.87, MAE_h(kcal/mol): 0.6409999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.33, MAE_g(kcal/mol): 0.235, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.87, MAE_h(kcal/mol): 0.6409999999999999)"""), +) + +entry( + index = 1305, + label = "COO + [CH2]CC(C)=O <=> CCC(C)=O + CO[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.7133855831237422,B_g=-2.6941048550196673,E_g=1.154312676003714,L_g=0.18842944177023568,A_g=-0.06350376401694424,K_g=-0.9804708471151267,S_h=-0.15558165618095632,B_h=-5.437990855305302,E_h=1.1540561099480067,L_h=0.3777458690473455,A_h=0.9604367033937474,K_h=-3.082054722625432,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.649, MAE_g(kcal/mol): 0.469, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.965, MAE_h(kcal/mol): 0.7190000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.649, MAE_g(kcal/mol): 0.469, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.965, MAE_h(kcal/mol): 0.7190000000000001)"""), +) + +entry( + index = 1306, + label = "CC + C[CH]C(C)=O <=> CCC(C)=O + C[CH2]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.07221967945226072,B_g=-0.12362085609855104,E_g=-0.2613455148022736,L_g=0.07828929928442392,A_g=0.42681595981606585,K_g=-0.2595275610361184,S_h=0.011252254157452315,B_h=-0.08213045966130017,E_h=-0.10866672028017793,L_h=0.11771983681728126,A_h=0.5284087874174545,K_h=-1.425554310097558,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.114, MAE_g(kcal/mol): 0.083, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.14800000000000002, MAE_h(kcal/mol): 0.10300000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.114, MAE_g(kcal/mol): 0.083, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.14800000000000002, MAE_h(kcal/mol): 0.10300000000000001)"""), +) + +entry( + index = 1307, + label = "CC + [CH2]C(=O)CC <=> CCC(C)=O + C[CH2]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.04822708801425328,B_g=-0.17461885751444403,E_g=-0.0319094868712638,L_g=0.007696981671221454,A_g=0.6046455582562194,K_g=0.32304598597053164,S_h=0.23884100648736895,B_h=-0.3188236417394616,E_h=0.12254327866458004,L_h=0.04474512011536738,A_h=0.9553493650320068,K_h=-0.6637583774912001,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.098, MAE_g(kcal/mol): 0.071, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.18, MAE_h(kcal/mol): 0.128)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.098, MAE_g(kcal/mol): 0.071, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.18, MAE_h(kcal/mol): 0.128)"""), +) + +entry( + index = 1308, + label = "CC + [CH2]CC(C)=O <=> CCC(C)=O + C[CH2]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.1471369677188162,B_g=0.20559737612642676,E_g=-0.21690094349502054,L_g=0.08930697876237234,A_g=0.21915872478524548,K_g=0.08651407398452914,S_h=-0.11569663020656018,B_h=0.3499927522785412,E_h=-0.06914821724250664,L_h=0.1397551957731781,A_h=0.48413281666109487,K_h=-0.9485833516200664,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.092, MAE_g(kcal/mol): 0.067, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.172, MAE_h(kcal/mol): 0.12)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.092, MAE_g(kcal/mol): 0.067, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.172, MAE_h(kcal/mol): 0.12)"""), +) + +entry( + index = 1309, + label = "CO + C[CH]C(C)=O <=> CCC(C)=O + C[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6848700986465504,B_g=-2.103211237349364,E_g=-0.6963276056485687,L_g=0.5766578668079113,A_g=-1.1922258085785307,K_g=-2.019907904290544,S_h=-0.22854171196540118,B_h=-4.128734273030532,E_h=-0.4134232117081405,L_h=0.6873404632400758,A_h=-1.7924804220527866,K_h=-4.070625726642178,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.324, MAE_g(kcal/mol): 0.262, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7290000000000001, MAE_h(kcal/mol): 0.6)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.324, MAE_g(kcal/mol): 0.262, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7290000000000001, MAE_h(kcal/mol): 0.6)"""), +) + +entry( + index = 1310, + label = "CO + [CH2]C(=O)CC <=> CCC(C)=O + C[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.414581424188191,B_g=-2.0764917152621236,E_g=-0.2574090584618489,L_g=0.4008588054372133,A_g=-1.060255559981388,K_g=-1.1240891946413845,S_h=0.10707601073479216,B_h=-4.225789546675268,E_h=0.07570164735114662,L_h=0.5418015355253799,A_h=-1.5021282820381097,K_h=-3.0730455888407353,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.32, MAE_g(kcal/mol): 0.25, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.722, MAE_h(kcal/mol): 0.588)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.32, MAE_g(kcal/mol): 0.25, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.722, MAE_h(kcal/mol): 0.588)"""), +) + +entry( + index = 1311, + label = "CO + [CH2]CC(C)=O <=> CCC(C)=O + C[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.34648146254471734,B_g=-2.0327875202870547,E_g=-0.23041830940143232,L_g=0.385178954204125,A_g=-0.07387636312625695,K_g=-1.08585352188225,S_h=0.1597306958246814,B_h=-4.294585901898519,E_h=-0.09910047163165983,L_h=0.5398589639607382,A_h=0.46442854358276797,K_h=-2.969334258665078,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.231, MAE_g(kcal/mol): 0.17600000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.591, MAE_h(kcal/mol): 0.447)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.231, MAE_g(kcal/mol): 0.17600000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.591, MAE_h(kcal/mol): 0.447)"""), +) + +entry( + index = 1312, + label = "C + C[CH]C(C)=O <=> CCC(C)=O + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.2066309708079908,B_g=-0.03605119605625439,E_g=-0.26929173207046786,L_g=0.13337769667416605,A_g=-0.1727495905371474,K_g=-0.15849917875728595,S_h=-0.1850720916698362,B_h=0.11895868434341118,E_h=-0.08694657104986443,L_h=0.19823759555699216,A_h=-0.40730227866483587,K_h=-1.4476703040995345,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.076, MAE_g(kcal/mol): 0.055999999999999994, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.316, MAE_h(kcal/mol): 0.19899999999999998)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.076, MAE_g(kcal/mol): 0.055999999999999994, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.316, MAE_h(kcal/mol): 0.19899999999999998)"""), +) + +entry( + index = 1313, + label = "C + [CH2]C(=O)CC <=> CCC(C)=O + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.021133712531553762,B_g=-0.08339862902236808,E_g=-0.0012828302785369088,L_g=0.02331818923443376,A_g=0.4104543759206694,K_g=0.5600470473155419,S_h=0.09599968758696775,B_h=-0.07614147487521641,E_h=0.18044657220836885,L_h=0.11997028764877171,A_h=0.5830573572831268,K_h=-0.6144317206667723,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.065, MAE_g(kcal/mol): 0.051, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.321, MAE_h(kcal/mol): 0.207)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.065, MAE_g(kcal/mol): 0.051, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.321, MAE_h(kcal/mol): 0.207)"""), +) + +entry( + index = 1314, + label = "C + [CH2]CC(C)=O <=> CCC(C)=O + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.001590709545385767,B_g=0.09721654373689421,E_g=-0.05634190583334103,L_g=0.03731203495858781,A_g=0.19069455351919512,K_g=0.46708216964465576,S_h=0.06073285061530451,B_h=0.18535797956048156,E_h=0.09909314117292534,L_h=0.10575652816258277,A_h=0.35081376365680483,K_h=-0.6372441082485258,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.053, MAE_g(kcal/mol): 0.039, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.23399999999999999, MAE_h(kcal/mol): 0.152)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.053, MAE_g(kcal/mol): 0.039, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.23399999999999999, MAE_h(kcal/mol): 0.152)"""), +) + +entry( + index = 1315, + label = "C=C + C[CH]C(C)=O <=> CCC(C)=O + [CH]=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.37792913051570787,B_g=-0.05587275647433326,E_g=-0.5225957336409988,L_g=0.2334457888587794,A_g=0.047765269113979984,K_g=-0.7167209418479381,S_h=-0.3826646068581926,B_h=0.18842944177023568,E_h=-0.3806194088712681,L_h=0.2688592350051326,A_h=-0.09590439162341931,K_h=-1.9326094712214237,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.10800000000000001, MAE_g(kcal/mol): 0.08199999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.212, MAE_h(kcal/mol): 0.159)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.10800000000000001, MAE_g(kcal/mol): 0.08199999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.212, MAE_h(kcal/mol): 0.159)"""), +) + +entry( + index = 1316, + label = "C=C + [CH2]C(=O)CC <=> CCC(C)=O + [CH]=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.13050415685024336,B_g=-0.09126421124448295,E_g=-0.24050502062009968,L_g=0.11506621075539347,A_g=0.5758661772645857,K_g=0.030531360629178432,S_h=-0.08601560279058337,B_h=0.011846021314946541,E_h=-0.0991591153015358,L_h=0.19238788948686386,A_h=0.7744629652995682,K_h=-1.1014893903629315,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.076, MAE_g(kcal/mol): 0.053, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.19899999999999998, MAE_h(kcal/mol): 0.128)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.076, MAE_g(kcal/mol): 0.053, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.19899999999999998, MAE_h(kcal/mol): 0.128)"""), +) + +entry( + index = 1317, + label = "C=C + [CH2]CC(C)=O <=> CCC(C)=O + [CH]=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.12116515242249468,B_g=0.011222932322514327,E_g=-0.2352270903312621,L_g=0.11527879405869387,A_g=0.3645950260776585,K_g=-0.005233947536430588,S_h=-0.07886840552444917,B_h=0.13576742622161192,E_h=-0.08226240791852109,L_h=0.15079486662733002,A_h=0.6249582594095096,K_h=-1.038747994054375,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.064, MAE_g(kcal/mol): 0.043, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.14, MAE_h(kcal/mol): 0.099)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.064, MAE_g(kcal/mol): 0.043, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.14, MAE_h(kcal/mol): 0.099)"""), +) + +entry( + index = 1318, + label = "[H][H] + C[CH]C(C)=O <=> CCC(C)=O + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.46428926486681255,B_g=-0.004926068269581731,E_g=-0.4335526513930682,L_g=0.2653772671062467,A_g=-0.5624587682391913,K_g=0.11737530525675992,S_h=-0.4412276416880862,B_h=0.24184649456851254,E_h=-0.21127115118692713,L_h=0.24484465219092166,A_h=-0.9733822935188685,K_h=-1.0918791589620065,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.121, MAE_g(kcal/mol): 0.09699999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.237, MAE_h(kcal/mol): 0.17800000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.121, MAE_g(kcal/mol): 0.09699999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.237, MAE_h(kcal/mol): 0.17800000000000002)"""), +) + +entry( + index = 1319, + label = "[H][H] + [CH2]C(=O)CC <=> CCC(C)=O + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.18269702303985932,B_g=-0.07861916992747627,E_g=-0.13904414127593193,L_g=0.1371895352161043,A_g=0.06652391301555684,K_g=0.9686907999287907,S_h=-0.08831003637448082,B_h=-0.020510623539121548,E_h=0.058966210060290826,L_h=0.16149000592096058,A_h=0.03833096872268284,K_h=-0.10544864889573391,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.038, MAE_g(kcal/mol): 0.031, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.16699999999999998, MAE_h(kcal/mol): 0.10800000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.038, MAE_g(kcal/mol): 0.031, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.16699999999999998, MAE_h(kcal/mol): 0.10800000000000001)"""), +) + +entry( + index = 1320, + label = "[H][H] + [CH2]CC(C)=O <=> CCC(C)=O + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.014228420403657944,B_g=0.057676049323019424,E_g=-0.06868639834223335,L_g=0.07041638660357456,A_g=0.22602736461946885,K_g=1.26002522141389,S_h=0.11975770434547132,B_h=0.08891846444944403,E_h=0.10193002870317554,L_h=0.10560991898789283,A_h=0.3333965937036409,K_h=0.22013367579693358,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.045, MAE_g(kcal/mol): 0.037000000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.166, MAE_h(kcal/mol): 0.10400000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.045, MAE_g(kcal/mol): 0.037000000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.166, MAE_h(kcal/mol): 0.10400000000000001)"""), +) + +entry( + index = 1321, + label = "O + C[CH]C(C)=O <=> CCC(C)=O + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6502410115847883,B_g=-3.0432032913326,E_g=-0.11634171057519588,L_g=0.5011028286314545,A_g=-1.5226462360359658,K_g=-1.2826470170685464,S_h=0.13615594053454028,B_h=-7.231607498461935,E_h=0.07726303506159439,L_h=0.6964742148232586,A_h=-1.5218472160339058,K_h=-3.749588286364898,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.441, MAE_g(kcal/mol): 0.353, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.055, MAE_h(kcal/mol): 0.789)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.441, MAE_g(kcal/mol): 0.353, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.055, MAE_h(kcal/mol): 0.789)"""), +) + +entry( + index = 1322, + label = "O + [CH2]C(=O)CC <=> CCC(C)=O + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.487262922540725,B_g=-3.060591139450826,E_g=0.16371113491751307,L_g=0.4067671551772175,A_g=-1.393461561757932,K_g=-0.5328437149518249,S_h=0.34962622934181636,B_h=-7.307690329667276,E_h=0.3497288557640993,L_h=0.6325599451171825,A_h=-1.2459507406436565,K_h=-2.843147742009453,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.47200000000000003, MAE_g(kcal/mol): 0.369, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.075, MAE_h(kcal/mol): 0.813)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.47200000000000003, MAE_g(kcal/mol): 0.369, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.075, MAE_h(kcal/mol): 0.813)"""), +) + +entry( + index = 1323, + label = "O + [CH2]CC(C)=O <=> CCC(C)=O + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.32240090560189594,B_g=-2.82397126196001,E_g=0.6195703722396545,L_g=0.235476325928235,A_g=-0.9826113410655997,K_g=-0.056085339777633664,S_h=0.5778380706641653,B_h=-7.323912634846717,E_h=0.7121760574325503,L_h=0.462288049632295,A_h=-0.22403347984368577,K_h=-2.3137273512866376,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.536, MAE_g(kcal/mol): 0.423, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.141, MAE_h(kcal/mol): 0.883)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.536, MAE_g(kcal/mol): 0.423, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.141, MAE_h(kcal/mol): 0.883)"""), +) + +entry( + index = 1324, + label = "OO + [CH2]C(=O)CC <=> CCC(C)=O + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4828426559238235,B_g=-2.9705804366499424,E_g=-0.06811462256094261,L_g=0.35511674293395434,A_g=-1.2922132657170644,K_g=-1.131060460897891,S_h=0.2651500228854773,B_h=-5.685254558878608,E_h=0.07793743726516808,L_h=0.46221474504495,A_h=-0.5711600227570388,K_h=-3.378388516967458,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.49, MAE_g(kcal/mol): 0.371, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.948, MAE_h(kcal/mol): 0.768)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.49, MAE_g(kcal/mol): 0.371, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.948, MAE_h(kcal/mol): 0.768)"""), +) + +entry( + index = 1325, + label = "[O]O + C[CH]C(C)=O <=> CCC(C)=O + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-1.159641919503693,B_g=-4.865181479333001,E_g=-0.1310905935490031,L_g=0.769294991891748,A_g=0.08202050278028271,K_g=-2.8775349239329766,S_h=-0.7792131025595219,B_h=-7.880660975731735,E_h=-0.0870345365546784,L_h=0.8975340369930318,A_h=0.9436572833504846,K_h=-5.213517547937546,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.5760000000000001, MAE_g(kcal/mol): 0.455, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.198, MAE_h(kcal/mol): 0.973)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.5760000000000001, MAE_g(kcal/mol): 0.455, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.198, MAE_h(kcal/mol): 0.973)"""), +) + +entry( + index = 1326, + label = "[O]O + [CH2]C(=O)CC <=> CCC(C)=O + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.7565180023175205,B_g=-4.788695472897263,E_g=0.12364284747475454,L_g=0.6123058876337684,A_g=0.587961434176505,K_g=-2.1568921866620827,S_h=-0.3127833437422363,B_h=-7.881995119221414,E_h=0.17253700723384696,L_h=0.7751593588793453,A_h=1.621262897391149,K_h=-4.4119245548616055,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.575, MAE_g(kcal/mol): 0.456, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.171, MAE_h(kcal/mol): 0.9359999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.575, MAE_g(kcal/mol): 0.456, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.171, MAE_h(kcal/mol): 0.9359999999999999)"""), +) + +entry( + index = 1327, + label = "[O]O + [CH2]CC(C)=O <=> CCC(C)=O + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6510546925043175,B_g=-4.8161773626928905,E_g=0.21091928916767133,L_g=0.5721349737687269,A_g=0.769309652809217,K_g=-1.9004434182944527,S_h=-0.1947189753644338,B_h=-7.985317935084144,E_h=0.2382545697886092,L_h=0.7407648464970871,A_h=1.9989647836860873,K_h=-4.098576765796813,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.584, MAE_g(kcal/mol): 0.465, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.181, MAE_h(kcal/mol): 0.9470000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.584, MAE_g(kcal/mol): 0.465, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.181, MAE_h(kcal/mol): 0.9470000000000001)"""), +) + +entry( + index = 1328, + label = "[OH] + C[CH]C(C)=O <=> CCC(C)=O + [O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6535397180153119,B_g=-2.7717637348529247,E_g=-0.329929286722224,L_g=0.5535009476656365,A_g=-0.653158534161118,K_g=-1.5304971573406119,S_h=-0.22748612590763367,B_h=-5.224931072187157,E_h=-0.09169670830981826,L_h=0.6996483034552956,A_h=-0.6509667269995034,K_h=-3.722194362074084,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.34700000000000003, MAE_g(kcal/mol): 0.265, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.807, MAE_h(kcal/mol): 0.608)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.34700000000000003, MAE_g(kcal/mol): 0.265, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.807, MAE_h(kcal/mol): 0.608)"""), +) + +entry( + index = 1329, + label = "[OH] + [CH2]C(=O)CC <=> CCC(C)=O + [O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5776108264433958,B_g=-2.7156930559927597,E_g=-0.12634778674778377,L_g=0.48186770491213543,A_g=-0.26911580106084,K_g=-1.0410644190144758,S_h=-0.12658969188602218,B_h=-5.229930445044084,E_h=0.11517616763641093,L_h=0.6313797412609286,A_h=0.10276570099890815,K_h=-3.0991053696418716,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.325, MAE_g(kcal/mol): 0.242, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.777, MAE_h(kcal/mol): 0.578)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.325, MAE_g(kcal/mol): 0.242, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.777, MAE_h(kcal/mol): 0.578)"""), +) + +entry( + index = 1330, + label = "[OH] + [CH2]CC(C)=O <=> CCC(C)=O + [O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.2103255220101771,B_g=-2.543713163622735,E_g=0.3481674680536516,L_g=0.17335801861211061,A_g=0.4499875398758097,K_g=1.2342146762097272,S_h=0.8173828011900459,B_h=-5.308454319008011,E_h=0.4377236824129968,L_h=0.33593293242577665,A_h=1.2170833941472086,K_h=-0.6316802900690429,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.34600000000000003, MAE_g(kcal/mol): 0.264, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.77, MAE_h(kcal/mol): 0.588)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.34600000000000003, MAE_g(kcal/mol): 0.264, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.77, MAE_h(kcal/mol): 0.588)"""), +) + +entry( + index = 1331, + label = "CC + CCC(C)[O] <=> CCC(C)O + C[CH2]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.06617205099630101,B_g=-0.036212466148413315,E_g=-0.025224108505402878,L_g=0.028302901173891462,A_g=0.43331074625482985,K_g=0.42680129889859686,S_h=0.07017448146533616,B_h=-0.044173344334076645,E_h=0.2053261491532504,L_h=0.04110921258305705,A_h=0.6876336815894557,K_h=-0.4892128245641011,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.094, MAE_g(kcal/mol): 0.07, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.16899999999999998, MAE_h(kcal/mol): 0.115)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.094, MAE_g(kcal/mol): 0.07, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.16899999999999998, MAE_h(kcal/mol): 0.115)"""), +) + +entry( + index = 1332, + label = "CC + CC[C](C)O <=> CCC(C)O + C[CH2]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.45713473714194386,B_g=-1.1191924482067408,E_g=-0.04671701351494697,L_g=0.015833790866512706,A_g=0.4121110595946656,K_g=-0.13114190676014456,S_h=1.1795587758853205,B_h=-1.837980579417807,E_h=0.2610742878290972,L_h=-0.025964484837587034,A_h=0.9604220424762784,K_h=-1.4580575641263163,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.24600000000000002, MAE_g(kcal/mol): 0.203, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.49, MAE_h(kcal/mol): 0.385)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.24600000000000002, MAE_g(kcal/mol): 0.203, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.49, MAE_h(kcal/mol): 0.385)"""), +) + +entry( + index = 1333, + label = "CO + CCC(C)[O] <=> CCC(C)O + C[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.43132419193778126,B_g=-2.164589168333304,E_g=-0.28381337082350566,L_g=0.42772493669914335,A_g=-0.6419869150497451,K_g=-1.0568908794222538,S_h=0.121568327652892,B_h=-4.349454385526226,E_h=-0.026140415847214958,L_h=0.5247582189676753,A_h=-0.6369582203578805,K_h=-2.9429079549272177,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.251, MAE_g(kcal/mol): 0.201, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.659, MAE_h(kcal/mol): 0.526)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.251, MAE_g(kcal/mol): 0.201, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.659, MAE_h(kcal/mol): 0.526)"""), +) + +entry( + index = 1334, + label = "CO + CC[C](C)O <=> CCC(C)O + C[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.1579787161871367,B_g=-1.6335194243952273,E_g=-0.06471328970813618,L_g=0.19339216233348988,A_g=-1.3337109926130497,K_g=-0.3478156060343957,S_h=0.927867475236379,B_h=-4.584703467233691,E_h=0.4511457523558601,L_h=0.23755817620883202,A_h=-0.6625341908825392,K_h=-2.435896776555759,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.8290000000000001, MAE_g(kcal/mol): 0.5920000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.06, MAE_h(kcal/mol): 0.8220000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.8290000000000001, MAE_g(kcal/mol): 0.5920000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.06, MAE_h(kcal/mol): 0.8220000000000001)"""), +) + +entry( + index = 1335, + label = "CO + [CH2]C(O)CC <=> CCC(C)O + C[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.2838720144933817,B_g=-3.759674997583566,E_g=-0.03676225055350056,L_g=0.41865715924457103,A_g=-0.3699242695776375,K_g=-0.8794937780474357,S_h=0.8763856635440092,B_h=-8.46722229228995,E_h=0.010717130669834062,L_h=0.7092731957736897,A_h=0.46843830451053764,K_h=-3.435272876747152,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.498, MAE_g(kcal/mol): 0.385, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.111, MAE_h(kcal/mol): 0.846)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.498, MAE_g(kcal/mol): 0.385, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.111, MAE_h(kcal/mol): 0.846)"""), +) + +entry( + index = 1336, + label = "CO + CCC(C)[O] <=> CCC(C)O + [CH2]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.9334166324983928,B_g=3.569801455442634,E_g=-0.2628409283841109,L_g=-0.026360329609249854,A_g=-1.3956826907544844,K_g=1.0834344704998662,S_h=-0.9154496781401416,B_h=4.417525025334761,E_h=0.23115135527488198,L_h=-0.04454719772953598,A_h=-1.4736494498545905,K_h=0.24026311548186127,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.765, MAE_g(kcal/mol): 0.414, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8540000000000001, MAE_h(kcal/mol): 0.557)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.765, MAE_g(kcal/mol): 0.414, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8540000000000001, MAE_h(kcal/mol): 0.557)"""), +) + +entry( + index = 1337, + label = "CO + CC[C](C)O <=> CCC(C)O + [CH2]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.29701552700433415,B_g=-1.4868662669528878,E_g=0.027525872548034815,L_g=0.3613769546932145,A_g=-0.7798288610932197,K_g=-1.144995662952169,S_h=0.27456966235930547,B_h=-3.7068810337777207,E_h=0.2913564128613027,L_h=0.4712751920407879,A_h=-0.5546371687694834,K_h=-3.1456611130646595,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.479, MAE_g(kcal/mol): 0.34, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.86, MAE_h(kcal/mol): 0.638)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.479, MAE_g(kcal/mol): 0.34, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.86, MAE_h(kcal/mol): 0.638)"""), +) + +entry( + index = 1338, + label = "CO + [CH2]C(O)CC <=> CCC(C)O + [CH2]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.1877843614016,B_g=0.5486921667358067,E_g=-0.2957107053495937,L_g=-0.031000509988186212,A_g=-0.01935241105907108,K_g=0.7219182370906964,S_h=0.9302058915726834,B_h=0.22560952847160254,E_h=0.04830039260159825,L_h=-0.10227456026369687,A_h=-0.12330564637296768,K_h=-0.3252817758845531,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.276, MAE_g(kcal/mol): 0.193, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.385, MAE_h(kcal/mol): 0.294)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.276, MAE_g(kcal/mol): 0.193, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.385, MAE_h(kcal/mol): 0.294)"""), +) + +entry( + index = 1339, + label = "CO + [CH2]CC(C)O <=> CCC(C)O + [CH2]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3448321093294556,B_g=2.3173559283602136,E_g=-0.8831809987908875,L_g=0.05361497518410829,A_g=-2.4475668668610773,K_g=0.7484618281683085,S_h=0.07784947176035413,B_h=3.0748122293957496,E_h=-0.4093181548168224,L_h=-0.08169796259596485,A_h=-3.360905372885684,K_h=-0.043865465067227785,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 1.255, MAE_g(kcal/mol): 0.715, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.182, MAE_h(kcal/mol): 0.745)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 1.255, MAE_g(kcal/mol): 0.715, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.182, MAE_h(kcal/mol): 0.745)"""), +) + +entry( + index = 1340, + label = "C + CCC(C)[O] <=> CCC(C)O + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.09120556757460697,B_g=-0.10933379202501713,E_g=-0.12246997407723506,L_g=0.05052885205688521,A_g=0.7879803312059799,K_g=0.7214637486491575,S_h=0.1349610757608173,B_h=-0.27344810217292753,E_h=-0.10890862541841632,L_h=0.10934112248375161,A_h=1.4618987245031922,K_h=-0.27145421739714437,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.12300000000000001, MAE_g(kcal/mol): 0.09, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.185, MAE_h(kcal/mol): 0.11800000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.12300000000000001, MAE_g(kcal/mol): 0.09, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.185, MAE_h(kcal/mol): 0.11800000000000001)"""), +) + +entry( + index = 1341, + label = "C + CC[C](C)O <=> CCC(C)O + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.3101223872216141,B_g=-0.9666969151530076,E_g=-0.13402277704280174,L_g=0.07570897780988112,A_g=0.4095014162851848,K_g=0.09254704152301986,S_h=0.7332804481291662,B_h=-1.415145058694573,E_h=0.1972992968389766,L_h=0.10273637916397016,A_h=0.7769113385168899,K_h=-1.2943977424199444,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.163, MAE_g(kcal/mol): 0.126, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.409, MAE_h(kcal/mol): 0.32299999999999995)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.163, MAE_g(kcal/mol): 0.126, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.409, MAE_h(kcal/mol): 0.32299999999999995)"""), +) + +entry( + index = 1342, + label = "C + C[CH]C(C)O <=> CCC(C)O + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.0813827528703815,B_g=0.7122713533960988,E_g=-0.11531544635236635,L_g=0.04459851094067745,A_g=-0.7255614750817411,K_g=0.4584982024665602,S_h=-0.2189534719406796,B_h=1.3867981747682745,E_h=0.2752220731866757,L_h=0.0742135642280438,A_h=-1.4954062513785764,K_h=-0.5802644525052837,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.131, MAE_g(kcal/mol): 0.09, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.48100000000000004, MAE_h(kcal/mol): 0.301)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.131, MAE_g(kcal/mol): 0.09, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.48100000000000004, MAE_h(kcal/mol): 0.301)"""), +) + +entry( + index = 1343, + label = "C + [CH2]C(O)CC <=> CCC(C)O + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.05384221940487769,B_g=-0.0049993728569266965,E_g=-0.04684163131343341,L_g=0.03462908706176204,A_g=0.2827357933895347,K_g=0.6379844845807101,S_h=0.16655535290649776,B_h=0.01568718169182277,E_h=0.1751319896258588,L_h=0.11756589718385682,A_h=0.13359027997746645,K_h=-0.5091370114044629,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.067, MAE_g(kcal/mol): 0.047, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.275, MAE_h(kcal/mol): 0.18)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.067, MAE_g(kcal/mol): 0.047, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.275, MAE_h(kcal/mol): 0.18)"""), +) + +entry( + index = 1344, + label = "C + [CH2]CC(C)O <=> CCC(C)O + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.20533347961198486,B_g=0.6270107878551686,E_g=-0.1625236006025246,L_g=-0.027415915667017367,A_g=-0.2619099601248298,K_g=0.6466051040524781,S_h=0.2274641345314302,B_h=1.6978661911666386,E_h=0.23614339767307418,L_h=-0.0898494327087251,A_h=-0.6820552024925036,K_h=-0.1371528829224318,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.114, MAE_g(kcal/mol): 0.08900000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.40700000000000003, MAE_h(kcal/mol): 0.26899999999999996)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.114, MAE_g(kcal/mol): 0.08900000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.40700000000000003, MAE_h(kcal/mol): 0.26899999999999996)"""), +) + +entry( + index = 1345, + label = "C=O + CC[C](C)O <=> CCC(C)O + [CH]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.9326835866249432,B_g=-2.2082200587210283,E_g=-0.28280909797687964,L_g=0.5363989874380558,A_g=0.37700549271516126,K_g=-1.6413556847824042,S_h=-0.7851214522995262,B_h=-4.0789604582233006,E_h=-0.12365750839222352,L_h=0.6964155711533825,A_h=1.4309495277261475,K_h=-3.65308279712525,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.251, MAE_g(kcal/mol): 0.179, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.5920000000000001, MAE_h(kcal/mol): 0.439)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.251, MAE_g(kcal/mol): 0.179, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.5920000000000001, MAE_h(kcal/mol): 0.439)"""), +) + +entry( + index = 1346, + label = "C=O + C[CH]C(C)O <=> CCC(C)O + [CH]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4944834243942042,B_g=0.6524914624162789,E_g=-0.26583175554778554,L_g=0.16912101346357156,A_g=0.2706991801474913,K_g=-0.08004860938070311,S_h=-0.7458375239413588,B_h=1.3284110709480088,E_h=-0.03075860484994783,L_h=0.20261387942148662,A_h=0.6157878555326542,K_h=-1.1375259255017167,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.11599999999999999, MAE_g(kcal/mol): 0.09, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.27399999999999997, MAE_h(kcal/mol): 0.191)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.11599999999999999, MAE_g(kcal/mol): 0.09, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.27399999999999997, MAE_h(kcal/mol): 0.191)"""), +) + +entry( + index = 1347, + label = "C=O + [CH2]C(O)CC <=> CCC(C)O + [CH]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.19924186840361818,B_g=0.24061497750111716,E_g=-0.20418259759066892,L_g=0.10881332945486787,A_g=0.6193944412300266,K_g=0.33685657022632326,S_h=-0.14078145999600764,B_h=0.4197493975960111,E_h=-0.029380478607862463,L_h=0.13584806126769142,A_h=1.1338093829233271,K_h=-0.6549838183860077,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.10099999999999999, MAE_g(kcal/mol): 0.07200000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.17600000000000002, MAE_h(kcal/mol): 0.13)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.10099999999999999, MAE_g(kcal/mol): 0.07200000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.17600000000000002, MAE_h(kcal/mol): 0.13)"""), +) + +entry( + index = 1348, + label = "C=O + [CH2]CC(C)O <=> CCC(C)O + [CH]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.7317557127123908,B_g=-0.5334448125680538,E_g=-0.1853873013954196,L_g=0.2938707602072351,A_g=0.4476784453744433,K_g=-0.3269237986410804,S_h=-0.8564248244099748,B_h=-1.1270213781351832,E_h=-0.10162947989506117,L_h=0.4171104324515923,A_h=1.5039169139693271,K_h=-1.717093984427223,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.102, MAE_g(kcal/mol): 0.08199999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.239, MAE_h(kcal/mol): 0.17600000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.102, MAE_g(kcal/mol): 0.08199999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.239, MAE_h(kcal/mol): 0.17600000000000002)"""), +) + +entry( + index = 1349, + label = "[H][H] + CCC(C)[O] <=> CCC(C)O + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3989895384599166,B_g=-0.03854355202598324,E_g=-0.21160835228871397,L_g=0.19155221719113122,A_g=0.0848500598517984,K_g=0.6321494394280507,S_h=-0.30638385326702083,B_h=0.058387103820265594,E_h=-0.02979098429699427,L_h=0.17217048429712217,A_h=0.24705845072873966,K_h=-0.4589746822843025,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.061, MAE_g(kcal/mol): 0.053, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.12300000000000001, MAE_h(kcal/mol): 0.092)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.061, MAE_g(kcal/mol): 0.053, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.12300000000000001, MAE_h(kcal/mol): 0.092)"""), +) + +entry( + index = 1350, + label = "[H][H] + CC[C](C)O <=> CCC(C)O + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.038844100834097596,B_g=0.4483235257430789,E_g=-0.0950467279514832,L_g=0.07801074185251305,A_g=-0.2044684854813143,K_g=1.0922090296050586,S_h=-0.10280235329258063,B_h=0.7650653172019434,E_h=0.32638134469472757,L_h=0.07776883671427466,A_h=-0.2918695449727175,K_h=0.047457389847131125,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.081, MAE_g(kcal/mol): 0.059000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.32899999999999996, MAE_h(kcal/mol): 0.21100000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.081, MAE_g(kcal/mol): 0.059000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.32899999999999996, MAE_h(kcal/mol): 0.21100000000000002)"""), +) + +entry( + index = 1351, + label = "[H][H] + C[CH]C(C)O <=> CCC(C)O + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.13658843759987555,B_g=-0.6377352489837371,E_g=-0.174706823019258,L_g=0.1403489629306723,A_g=0.1833934166196365,K_g=0.8468878975963947,S_h=0.5293470861354701,B_h=-1.1750285523874016,E_h=0.007931556350725346,L_h=0.20079592565533147,A_h=0.13383218511570483,K_h=-0.441564842789873,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.109, MAE_g(kcal/mol): 0.084, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.28300000000000003, MAE_h(kcal/mol): 0.231)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.109, MAE_g(kcal/mol): 0.084, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.28300000000000003, MAE_h(kcal/mol): 0.231)"""), +) + +entry( + index = 1352, + label = "[H][H] + [CH2]C(O)CC <=> CCC(C)O + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.021316973999916177,B_g=0.2424475921847413,E_g=-0.07446279982501668,L_g=0.037656566519109154,A_g=0.2861591176185446,K_g=1.43535513342558,S_h=0.25091427202308486,B_h=0.310342300983649,E_h=0.07370043211662904,L_h=0.04654841296405355,A_h=0.40483191407131053,K_h=0.44090510150376827,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.065, MAE_g(kcal/mol): 0.047, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.146, MAE_h(kcal/mol): 0.105)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.065, MAE_g(kcal/mol): 0.047, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.146, MAE_h(kcal/mol): 0.105)"""), +) + +entry( + index = 1353, + label = "O + CCC(C)[O] <=> CCC(C)O + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.8483100065908872,B_g=-2.036269488185941,E_g=-0.5226910296045472,L_g=0.5038957334092978,A_g=-1.5300353384403385,K_g=-1.0718303543231582,S_h=-0.4126828353759563,B_h=-4.290708089227969,E_h=-0.22695100242001542,L_h=0.486053396849533,A_h=-1.8344106460141072,K_h=-2.850991332855364,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.331, MAE_g(kcal/mol): 0.287, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7120000000000001, MAE_h(kcal/mol): 0.596)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.331, MAE_g(kcal/mol): 0.287, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7120000000000001, MAE_h(kcal/mol): 0.596)"""), +) + +entry( + index = 1354, + label = "O + CC[C](C)O <=> CCC(C)O + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.36348812680874953,B_g=-4.024157948724204,E_g=0.03410129403287829,L_g=0.3228993767958417,A_g=0.21881419322472417,K_g=-0.9660371738669028,S_h=1.726564937112193,B_h=-8.348908688315175,E_h=0.599074409618002,L_h=0.3258902039595163,A_h=0.8352104768323416,K_h=-3.1693898079882254,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.45299999999999996, MAE_g(kcal/mol): 0.36, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.178, MAE_h(kcal/mol): 0.9520000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.45299999999999996, MAE_g(kcal/mol): 0.36, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.178, MAE_h(kcal/mol): 0.9520000000000001)"""), +) + +entry( + index = 1355, + label = "O + C[CH]C(C)O <=> CCC(C)O + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3073074910675674,B_g=-3.119293452996675,E_g=-0.15728232260735953,L_g=0.41733767667236166,A_g=-0.932192445889732,K_g=-0.7180257635026787,S_h=0.6355800941157951,B_h=-7.438201816976254,E_h=-0.05518369335329057,L_h=0.5723255656958238,A_h=-0.559797811718569,K_h=-2.8965574643489953,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.37200000000000005, MAE_g(kcal/mol): 0.29100000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.978, MAE_h(kcal/mol): 0.7490000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.37200000000000005, MAE_g(kcal/mol): 0.29100000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.978, MAE_h(kcal/mol): 0.7490000000000001)"""), +) + +entry( + index = 1356, + label = "O + [CH2]C(O)CC <=> CCC(C)O + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.10753049917633097,B_g=-1.028771239716725,E_g=0.6757216861458986,L_g=-0.05692101207336627,A_g=-1.0592586175934964,K_g=0.9968177700930541,S_h=0.9660664957018408,B_h=-3.5794410086784967,E_h=0.921123453200642,L_h=-0.07554770771772218,A_h=-1.4981038601928713,K_h=-0.32816997662594477,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.313, MAE_g(kcal/mol): 0.255, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.615, MAE_h(kcal/mol): 0.489)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.313, MAE_g(kcal/mol): 0.255, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.615, MAE_h(kcal/mol): 0.489)"""), +) + +entry( + index = 1357, + label = "O + [CH2]CC(C)O <=> CCC(C)O + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.0003665229367248311,B_g=-0.7903334084597533,E_g=0.4462416754624819,L_g=-0.021998706662224365,A_g=-1.353686492664553,K_g=0.7609969126042978,S_h=0.7417837802611823,B_h=-2.8006310813493727,E_h=0.7245938545287877,L_h=-0.043689534057599864,A_h=-1.7119186805606688,K_h=-0.5075169800241391,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.326, MAE_g(kcal/mol): 0.255, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.55, MAE_h(kcal/mol): 0.461)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.326, MAE_g(kcal/mol): 0.255, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.55, MAE_h(kcal/mol): 0.461)"""), +) + +entry( + index = 1358, + label = "OO + CCC(C)[O] <=> CCC(C)O + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.16161462371944701,B_g=-1.946793908872675,E_g=-0.43372858240269613,L_g=0.3464228188748414,A_g=-0.36595116094354035,K_g=-0.9251185532109428,S_h=0.5154925191272715,B_h=-4.257801659968814,E_h=-0.30905214024637756,L_h=0.40512513242069037,A_h=0.5776621396545373,K_h=-2.9113503300752095,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.22699999999999998, MAE_g(kcal/mol): 0.19, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.647, MAE_h(kcal/mol): 0.52)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.22699999999999998, MAE_g(kcal/mol): 0.19, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.647, MAE_h(kcal/mol): 0.52)"""), +) + +entry( + index = 1359, + label = "OO + [CH2]CC(C)O <=> CCC(C)O + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-1.680617621764368,B_g=0.7040759005309315,E_g=1.095815615302431,L_g=0.3697849908616821,A_g=-1.5098032723331276,K_g=0.09948898594458816,S_h=-1.7712367526402153,B_h=-0.20974641577015185,E_h=1.2552530927777326,L_h=0.4553607661281956,A_h=-1.2140412537723924,K_h=-1.3219675977203864,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 1.412, MAE_g(kcal/mol): 0.948, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.489, MAE_h(kcal/mol): 0.997)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 1.412, MAE_g(kcal/mol): 0.948, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.489, MAE_h(kcal/mol): 0.997)"""), +) + +entry( + index = 1360, + label = "[O]O + CCC(C)[O] <=> CCC(C)O + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-1.2267009560068682,B_g=-5.0619456526843605,E_g=0.008290748828715678,L_g=0.7582626514963305,A_g=0.8852188663190775,K_g=-2.533091328916449,S_h=-0.7643982454571042,B_h=-8.25609041981898,E_h=0.0013707957833508683,L_h=0.8654779409470782,A_h=2.549804774831101,K_h=-4.622286729165456,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.585, MAE_g(kcal/mol): 0.46799999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.23, MAE_h(kcal/mol): 1.004)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.585, MAE_g(kcal/mol): 0.46799999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.23, MAE_h(kcal/mol): 1.004)"""), +) + +entry( + index = 1361, + label = "[O]O + CC[C](C)O <=> CCC(C)O + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.9071369379352224,B_g=-6.724530345961866,E_g=0.24012383676590582,L_g=0.8233351336824571,A_g=0.5461778193898743,K_g=-2.9375640505097693,S_h=-0.1913982775577068,B_h=-11.596719743845046,E_h=0.43759173415577585,L_h=1.0734650466209508,A_h=2.066031150647997,K_h=-5.9210974077435665,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.785, MAE_g(kcal/mol): 0.606, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.653, MAE_h(kcal/mol): 1.305)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.785, MAE_g(kcal/mol): 0.606, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.653, MAE_h(kcal/mol): 1.305)"""), +) + +entry( + index = 1362, + label = "[O]O + C[CH]C(C)O <=> CCC(C)O + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.7713475203374069,B_g=-6.308468169109307,E_g=0.29044743597822514,L_g=0.7123886407358508,A_g=1.0498829608720752,K_g=-2.312664434770136,S_h=0.04613057681618724,B_h=-11.49278116944862,E_h=0.11361477992596315,L_h=1.0496410557338367,A_h=2.9192232427560585,K_h=-5.149405355845638,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.722, MAE_g(kcal/mol): 0.565, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.565, MAE_h(kcal/mol): 1.219)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.722, MAE_g(kcal/mol): 0.565, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.565, MAE_h(kcal/mol): 1.219)"""), +) + +entry( + index = 1363, + label = "[O]O + [CH2]C(O)CC <=> CCC(C)O + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.17219247567332566,B_g=-4.483982964221707,E_g=0.3744105103231495,L_g=0.39555888377217224,A_g=0.290799297997481,K_g=-1.2082208695372023,S_h=0.6390327401797431,B_h=-7.701981044078379,E_h=0.42348060109186986,L_h=0.48143520784680016,A_h=0.9162706895184052,K_h=-3.189724500517719,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.53, MAE_g(kcal/mol): 0.419, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.097, MAE_h(kcal/mol): 0.8740000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.53, MAE_g(kcal/mol): 0.419, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.097, MAE_h(kcal/mol): 0.8740000000000001)"""), +) + +entry( + index = 1364, + label = "[OH] + CCC(C)[O] <=> CCC(C)O + [O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.7376054187825192,B_g=-2.908850643646746,E_g=0.06118733905684331,L_g=0.48661051171335473,A_g=-0.06470595924940169,K_g=-1.0386233762558883,S_h=-0.24576828999146821,B_h=-5.556348442032484,E_h=0.19777577665671886,L_h=0.6051586903676341,A_h=0.9392956604034592,K_h=-3.118120579599156,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.317, MAE_g(kcal/mol): 0.248, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.777, MAE_h(kcal/mol): 0.606)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.317, MAE_g(kcal/mol): 0.248, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.777, MAE_h(kcal/mol): 0.606)"""), +) + +entry( + index = 1365, + label = "[OH] + CC[C](C)O <=> CCC(C)O + [O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.08627949930502524,B_g=-2.062446556326828,E_g=0.18931642727710976,L_g=0.21916605524398003,A_g=0.3057461033571196,K_g=-0.2589704461722967,S_h=0.4840888339086879,B_h=-4.674545569483682,E_h=0.3561796594504564,L_h=0.34717052566576007,A_h=1.214774299645842,K_h=-2.183882935722499,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.239, MAE_g(kcal/mol): 0.18, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.621, MAE_h(kcal/mol): 0.466)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.239, MAE_g(kcal/mol): 0.18, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.621, MAE_h(kcal/mol): 0.466)"""), +) + +entry( + index = 1366, + label = "[OH] + C[CH]C(C)O <=> CCC(C)O + [O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.31974727954000814,B_g=-4.285400837104194,E_g=0.19330419682867592,L_g=0.4750357173715846,A_g=0.5819357970967488,K_g=-0.9821348612478575,S_h=0.6263803684040018,B_h=-9.071992468344657,E_h=0.058277146939248146,L_h=0.804972334552543,A_h=1.9951162928504766,K_h=-3.590356061734162,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.489, MAE_g(kcal/mol): 0.373, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.197, MAE_h(kcal/mol): 0.922)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.489, MAE_g(kcal/mol): 0.373, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.197, MAE_h(kcal/mol): 0.922)"""), +) + +entry( + index = 1367, + label = "[OH] + [CH2]C(O)CC <=> CCC(C)O + [O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.23338714518890344,B_g=-4.746068855356166,E_g=0.2079211315452622,L_g=0.48683775593412415,A_g=0.4852397159300039,K_g=-1.0237645364010637,S_h=0.9822668095050784,B_h=-9.954704317776537,E_h=0.08451285875001156,L_h=0.7625876221496836,A_h=1.7696020603424225,K_h=-3.563673191940595,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.524, MAE_g(kcal/mol): 0.4, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.3019999999999998, MAE_h(kcal/mol): 1.016)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.524, MAE_g(kcal/mol): 0.4, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.3019999999999998, MAE_h(kcal/mol): 1.016)"""), +) + +entry( + index = 1368, + label = "[OH] + [CH2]CC(C)O <=> CCC(C)O + [O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.20649902255076985,B_g=-2.9340307693997416,E_g=0.35129757393328165,L_g=0.22327111213529813,A_g=-0.018370129588648535,K_g=-0.23193571435947313,S_h=0.8729036956451233,B_h=-5.910790782762866,E_h=0.5242304259387914,L_h=0.36408189396624374,A_h=0.09363194941572534,K_h=-2.013369135099373,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.386, MAE_g(kcal/mol): 0.297, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8540000000000001, MAE_h(kcal/mol): 0.672)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.386, MAE_g(kcal/mol): 0.297, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8540000000000001, MAE_h(kcal/mol): 0.672)"""), +) + +entry( + index = 1369, + label = "CCC(C)OO + [CH]=O <=> CCC(C)O[O] + C=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.24096683952037293,B_g=-2.8733052492431725,E_g=-0.13399345520786377,L_g=0.4118105107865513,A_g=0.6923691579319405,K_g=-0.568682327704779,S_h=0.3011059229781833,B_h=-5.552074784590273,E_h=-0.03826499459407237,L_h=0.6192331711378676,A_h=1.5314501169760961,K_h=-2.36291472939511,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.316, MAE_g(kcal/mol): 0.225, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.718, MAE_h(kcal/mol): 0.5329999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.316, MAE_g(kcal/mol): 0.225, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.718, MAE_h(kcal/mol): 0.5329999999999999)"""), +) + +entry( + index = 1370, + label = "CCC(C)OO + C[C]=O <=> CCC(C)O[O] + CC=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.25054774908636,B_g=-2.7552921940765107,E_g=-0.15757554095673937,L_g=0.3870408907226871,A_g=0.8904234920205703,K_g=-0.7710029887768857,S_h=0.3669407728726974,B_h=-5.519021746156427,E_h=-0.1337075673172184,L_h=0.5612858948416718,A_h=1.8701026495923714,K_h=-2.4083489126315203,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.311, MAE_g(kcal/mol): 0.222, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.735, MAE_h(kcal/mol): 0.5589999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.311, MAE_g(kcal/mol): 0.222, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.735, MAE_h(kcal/mol): 0.5589999999999999)"""), +) + +entry( + index = 1371, + label = "CCC(CO)OO + [O]O <=> CCC(CO)O[O] + OO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5525919707825588,B_g=-4.978297788065018,E_g=0.40077817039113384,L_g=0.5591454008911988,A_g=0.10013406631322386,K_g=-1.1362797475168522,S_h=-0.11273512487782356,B_h=-9.503829792393853,E_h=0.5042182735936157,L_h=0.8850869180618567,A_h=1.1586449771158016,K_h=-3.7890114934390207,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.57, MAE_g(kcal/mol): 0.42200000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.308, MAE_h(kcal/mol): 0.981)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.57, MAE_g(kcal/mol): 0.42200000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.308, MAE_h(kcal/mol): 0.981)"""), +) + +entry( + index = 1372, + label = "CCC(O)COO + [O]O <=> CCC(O)CO[O] + OO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.8512935032958273,B_g=-3.066851351210086,E_g=0.29412732626294247,L_g=0.4800937338983873,A_g=0.13120055043002055,K_g=-0.8532800576128758,S_h=-0.7454123573347581,B_h=-5.680057263635849,E_h=0.49135331851457403,L_h=0.6951693931685181,A_h=1.4264119737694942,K_h=-2.983240138884418,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.359, MAE_g(kcal/mol): 0.265, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8190000000000001, MAE_h(kcal/mol): 0.596)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.359, MAE_g(kcal/mol): 0.265, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8190000000000001, MAE_h(kcal/mol): 0.596)"""), +) + +entry( + index = 1373, + label = "CCC(O)COO + [O][O] <=> CCC(O)CO[O] + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.37033477526676933,B_g=0.6785219213824765,E_g=-0.4592239178812754,L_g=0.18540196231288855,A_g=0.4787889122436469,K_g=0.25647075974383327,S_h=-0.570690873398031,B_h=1.075502914149141,E_h=-0.23947875639727018,L_h=0.3145939670496571,A_h=0.9586040887101234,K_h=-0.7365058499723447,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.111, MAE_g(kcal/mol): 0.086, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.431, MAE_h(kcal/mol): 0.276)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.111, MAE_g(kcal/mol): 0.086, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.431, MAE_h(kcal/mol): 0.276)"""), +) + +entry( + index = 1374, + label = "CC(=O)OO + C[CH]C <=> CCC + CC(=O)O[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.035244845595459755,B_g=-0.050829400864999576,E_g=0.20387471832382004,L_g=-0.0609820862122774,A_g=0.3951703694592439,K_g=0.43552454479264785,S_h=0.28824096789914166,B_h=-0.6311524970401592,E_h=0.2696802463833962,L_h=-0.07608283120534044,A_h=0.7760683357624228,K_h=-0.41804873116960783,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.20600000000000002, MAE_g(kcal/mol): 0.156, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.271, MAE_h(kcal/mol): 0.212)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.20600000000000002, MAE_g(kcal/mol): 0.156, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.271, MAE_h(kcal/mol): 0.212)"""), +) + +entry( + index = 1375, + label = "CC(=O)OO + [CH2]CC <=> CCC + CC(=O)O[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.08342062039857155,B_g=0.015914425912592168,E_g=0.7002274096953208,L_g=-0.24491795677826667,A_g=-0.12415597958616928,K_g=0.9659272169858855,S_h=0.42705053449556973,B_h=-0.6022045154976321,E_h=0.6963422665660376,L_h=-0.24067362117099309,A_h=0.22585143360984092,K_h=0.048564289116040125,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.342, MAE_g(kcal/mol): 0.239, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.405, MAE_h(kcal/mol): 0.29600000000000004)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.342, MAE_g(kcal/mol): 0.239, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.405, MAE_h(kcal/mol): 0.29600000000000004)"""), +) + +entry( + index = 1376, + label = "CO + C[CH]C <=> CCC + C[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.08483539893432941,B_g=-2.2088358172547258,E_g=0.06974198440000086,L_g=0.20104516125230437,A_g=0.3661051005769648,K_g=-0.1891918094786233,S_h=0.6552916976528564,B_h=-4.671195549842016,E_h=0.2542423002885464,L_h=0.38037750373302975,A_h=0.8773239622620247,K_h=-2.021278700073895,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.275, MAE_g(kcal/mol): 0.21, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.62, MAE_h(kcal/mol): 0.45899999999999996)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.275, MAE_g(kcal/mol): 0.21, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.62, MAE_h(kcal/mol): 0.45899999999999996)"""), +) + +entry( + index = 1377, + label = "CO + [CH2]CC <=> CCC + C[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.003262054136850997,B_g=-2.216019666814532,E_g=0.018582712891948936,L_g=0.23704504409741725,A_g=0.2221275605727166,K_g=-0.3016996901356775,S_h=0.5948593958456664,B_h=-4.684331731894235,E_h=0.17870192302955867,L_h=0.3899804046752203,A_h=0.7024631996093422,K_h=-2.1077707826822203,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.264, MAE_g(kcal/mol): 0.20600000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.619, MAE_h(kcal/mol): 0.47700000000000004)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.264, MAE_g(kcal/mol): 0.20600000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.619, MAE_h(kcal/mol): 0.47700000000000004)"""), +) + +entry( + index = 1378, + label = "C=CC + C[CH]C <=> CCC + [CH2]C=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.016574167198696862,B_g=-0.1104406912939261,E_g=-0.2198991011174297,L_g=0.07676456386764863,A_g=0.4069577471043145,K_g=-0.042194120475762556,S_h=0.04845433223502268,B_h=0.015628538021946796,E_h=-0.013158173428421438,L_h=0.1423575086239244,A_h=0.35632626862514627,K_h=-1.2365164402523592,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.083, MAE_g(kcal/mol): 0.057999999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.214, MAE_h(kcal/mol): 0.128)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.083, MAE_g(kcal/mol): 0.057999999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.214, MAE_h(kcal/mol): 0.128)"""), +) + +entry( + index = 1379, + label = "C=CC + [CH2]CC <=> CCC + [CH2]C=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.00815880057149474,B_g=-0.12002160085991319,E_g=-0.2434225431964293,L_g=0.09054582628850227,A_g=0.42215378806092596,K_g=0.057258213175153116,S_h=0.06726428934774101,B_h=-0.00894315965608588,E_h=-0.04277322671578779,L_h=0.14110400018032548,A_h=0.4102857753697759,K_h=-1.0404486604807779,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.09, MAE_g(kcal/mol): 0.063, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.17600000000000002, MAE_h(kcal/mol): 0.109)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.09, MAE_g(kcal/mol): 0.063, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.17600000000000002, MAE_h(kcal/mol): 0.109)"""), +) + +entry( + index = 1380, + label = "O + C[CH]C <=> CCC + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.19889000638436236,B_g=-2.638151463499255,E_g=-0.0783552734130344,L_g=0.20559737612642676,A_g=-0.10281701421004961,K_g=-0.030443395124364475,S_h=1.1439254159769323,B_h=-5.858040801709427,E_h=0.12307107169346379,L_h=0.2435251696187123,A_h=0.04966385792621462,K_h=-1.7700272269490236,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.32799999999999996, MAE_g(kcal/mol): 0.254, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.753, MAE_h(kcal/mol): 0.601)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.32799999999999996, MAE_g(kcal/mol): 0.254, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.753, MAE_h(kcal/mol): 0.601)"""), +) + +entry( + index = 1381, + label = "O + [CH2]CC <=> CCC + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.21725280551427636,B_g=-2.001442478738347,E_g=0.059281419785874194,L_g=0.2059125858520101,A_g=-0.5756829157962232,K_g=0.06877436384704731,S_h=0.35535864807219275,B_h=-4.69364874494578,E_h=0.2667773847245356,L_h=0.2487297953202049,A_h=-0.325662959738747,K_h=-1.5594304779656698,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.315, MAE_g(kcal/mol): 0.252, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.688, MAE_h(kcal/mol): 0.569)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.315, MAE_g(kcal/mol): 0.252, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.688, MAE_h(kcal/mol): 0.569)"""), +) + +entry( + index = 1382, + label = "O=COO + C[CH]C <=> CCC + [O]OC=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.24705112027000514,B_g=0.3761038462908182,E_g=0.41003653977280313,L_g=-0.2133676623849932,A_g=-1.052536586933963,K_g=1.3818427846637547,S_h=0.01462426517532076,B_h=-0.3761551595019596,E_h=0.4976428521087722,L_h=-0.1584332046286755,A_h=-0.6836532424966241,K_h=0.29864288884339235,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.6729999999999999, MAE_g(kcal/mol): 0.517, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7, MAE_h(kcal/mol): 0.547)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.6729999999999999, MAE_g(kcal/mol): 0.517, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7, MAE_h(kcal/mol): 0.547)"""), +) + +entry( + index = 1383, + label = "O=COO + [CH2]CC <=> CCC + [O]OC=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.013942532513012574,B_g=-0.3140588435620388,E_g=0.19219729755976697,L_g=-0.05851172161875204,A_g=0.2933942803894928,K_g=0.6777082404629472,S_h=0.28593187339777526,B_h=-1.053262302348678,E_h=0.2543229353346258,L_h=-0.01306287746487298,A_h=0.6570436772904014,K_h=-0.3447661352008451,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.20800000000000002, MAE_g(kcal/mol): 0.16399999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.268, MAE_h(kcal/mol): 0.21899999999999997)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.20800000000000002, MAE_g(kcal/mol): 0.16399999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.268, MAE_h(kcal/mol): 0.21899999999999997)"""), +) + +entry( + index = 1384, + label = "OO + C[CH]C <=> CCC + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.2093725623746925,B_g=-2.062373251739483,E_g=0.31570086631856603,L_g=0.12233069536127963,A_g=-0.05225884031822641,K_g=0.015987730499937132,S_h=0.5507666865576692,B_h=-5.006109548503699,E_h=0.2641750718737893,L_h=0.2638378707720024,A_h=0.8551493245901726,K_h=-1.9177872836602718,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.327, MAE_g(kcal/mol): 0.276, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7120000000000001, MAE_h(kcal/mol): 0.59)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.327, MAE_g(kcal/mol): 0.276, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7120000000000001, MAE_h(kcal/mol): 0.59)"""), +) + +entry( + index = 1385, + label = "OO + [CH2]CC <=> CCC + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.3574111765178518,B_g=-3.3361577441980232,E_g=0.1921826366422979,L_g=0.16156331050830555,A_g=0.030802587602354808,K_g=-0.21983312698881918,S_h=1.3782361989663825,B_h=-6.525559704531424,E_h=0.27383661648585583,L_h=0.2374042365754076,A_h=0.8851015789793256,K_h=-2.173165805052665,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.415, MAE_g(kcal/mol): 0.34600000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.943, MAE_h(kcal/mol): 0.77)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.415, MAE_g(kcal/mol): 0.34600000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.943, MAE_h(kcal/mol): 0.77)"""), +) + +entry( + index = 1386, + label = "[O]O + C[CH]C <=> CCC + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5129195281114631,B_g=-4.987798062584926,E_g=0.3498021603514443,L_g=0.5156977719718374,A_g=0.8447620645633908,K_g=-1.6451015491957321,S_h=-0.05171638637187367,B_h=-8.274460549407628,E_h=0.4158202717143209,L_h=0.705424704938079,A_h=2.0584661172339964,K_h=-3.924060534704652,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.599, MAE_g(kcal/mol): 0.47700000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.177, MAE_h(kcal/mol): 0.9329999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.599, MAE_g(kcal/mol): 0.47700000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.177, MAE_h(kcal/mol): 0.9329999999999999)"""), +) + +entry( + index = 1387, + label = "[O]O + [CH2]CC <=> CCC + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5980847976888449,B_g=-5.005259215290497,E_g=0.3150997687023373,L_g=0.5470281526030759,A_g=0.8446740990585767,K_g=-1.6604955125381748,S_h=-0.10794833532419726,B_h=-8.305783599580133,E_h=0.3664936148898931,L_h=0.7120734310102673,A_h=2.1488946561827467,K_h=-3.8486007924917436,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.596, MAE_g(kcal/mol): 0.475, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.194, MAE_h(kcal/mol): 0.9590000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.596, MAE_g(kcal/mol): 0.475, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.194, MAE_h(kcal/mol): 0.9590000000000001)"""), +) + +entry( + index = 1388, + label = "[OH] + C[CH]C <=> CCC + [O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.1343306563096506,B_g=-3.0650700497376038,E_g=0.3356617054526003,L_g=0.18486683882527033,A_g=0.7579474417707472,K_g=0.02826624888021898,S_h=0.8810405048404144,B_h=-6.239268638655659,E_h=0.3572572368844274,L_h=0.33618949848148405,A_h=1.7604976305941777,K_h=-1.8739804622629197,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.39399999999999996, MAE_g(kcal/mol): 0.311, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.85, MAE_h(kcal/mol): 0.6659999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.39399999999999996, MAE_g(kcal/mol): 0.311, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.85, MAE_h(kcal/mol): 0.6659999999999999)"""), +) + +entry( + index = 1389, + label = "[OH] + [CH2]CC <=> CCC + [O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.06590815448185913,B_g=-3.0280145808347236,E_g=0.287581226613037,L_g=0.2552025903827654,A_g=0.6825683346039184,K_g=-0.14031231063699984,S_h=0.6257499489528351,B_h=-6.122516422391332,E_h=0.3089715052002981,L_h=0.40661321554379315,A_h=1.7431171129346863,K_h=-2.0407117461790456,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.37200000000000005, MAE_g(kcal/mol): 0.295, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.838, MAE_h(kcal/mol): 0.659)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.37200000000000005, MAE_g(kcal/mol): 0.295, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.838, MAE_h(kcal/mol): 0.659)"""), +) + +entry( + index = 1390, + label = "C + C[CH]C=CO <=> CCC=CO + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4642159602794676,B_g=-0.8437431307992957,E_g=0.06167114933332008,L_g=0.1772504922001283,A_g=0.36940380700748826,K_g=-0.20358149997444017,S_h=-0.2747236019927299,B_h=-1.7558281283803032,E_h=0.21942262129968743,L_h=0.3268431635950009,A_h=0.47540957076704393,K_h=-1.8698314226191948,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.195, MAE_g(kcal/mol): 0.151, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.405, MAE_h(kcal/mol): 0.312)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.195, MAE_g(kcal/mol): 0.151, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.405, MAE_h(kcal/mol): 0.312)"""), +) + +entry( + index = 1391, + label = "[H][H] + C[CH]C=CO <=> CCC=CO + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.060029126576792845,B_g=0.22091803488152467,E_g=-0.09018663381051194,L_g=0.047809251866386966,A_g=0.08427828407050766,K_g=0.966821532951494,S_h=0.05898087097775982,B_h=0.5552162750095087,E_h=0.20427056309548283,L_h=0.05626860124599608,A_h=0.017512465916712433,K_h=-0.12647973500500473,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.033, MAE_g(kcal/mol): 0.025, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.212, MAE_h(kcal/mol): 0.141)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.033, MAE_g(kcal/mol): 0.025, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.212, MAE_h(kcal/mol): 0.141)"""), +) + +entry( + index = 1392, + label = "O + C[CH]C=CO <=> CCC=CO + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.9557891925560766,B_g=0.6666392477738573,E_g=1.278893822196484,L_g=-0.11667158121824824,A_g=1.9745396951827447,K_g=1.5980326736615291,S_h=-0.6077023595485045,B_h=-3.1318798506438053,E_h=1.4431547415190844,L_h=0.1564979635227684,A_h=3.2028313607349985,K_h=-0.2232564512178291,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.61, MAE_g(kcal/mol): 0.521, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.016, MAE_h(kcal/mol): 0.7709999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.61, MAE_g(kcal/mol): 0.521, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.016, MAE_h(kcal/mol): 0.7709999999999999)"""), +) + +entry( + index = 1393, + label = "[O]O + C[CH]C=CO <=> CCC=CO + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.9747604197609537,B_g=-2.9391400991376866,E_g=0.2622618221440856,L_g=0.43008534441165136,A_g=0.648980172682455,K_g=-1.3645722238852804,S_h=-0.8951076551519135,B_h=-5.350919666456951,E_h=0.18608369497519678,L_h=0.6454615524898967,A_h=1.5495930023439752,K_h=-3.5167655864985505,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.364, MAE_g(kcal/mol): 0.265, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.76, MAE_h(kcal/mol): 0.539)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.364, MAE_g(kcal/mol): 0.265, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.76, MAE_h(kcal/mol): 0.539)"""), +) + +entry( + index = 1394, + label = "[OH] + C[CH]C=CO <=> CCC=CO + [O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-1.1461098926798123,B_g=-4.4733757904328915,E_g=0.6718072211816775,L_g=0.548934071874045,A_g=0.6718878562277569,K_g=-1.4418865721580165,S_h=-0.756408045436503,B_h=-9.412697529406591,E_h=0.6453442651501446,L_h=0.9255877025699506,A_h=2.4346872508645667,K_h=-4.232430942288722,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.593, MAE_g(kcal/mol): 0.423, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.3259999999999998, MAE_h(kcal/mol): 0.963)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.593, MAE_g(kcal/mol): 0.423, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.3259999999999998, MAE_h(kcal/mol): 0.963)"""), +) + +entry( + index = 1395, + label = "CC(=O)OO + CC[C]=O <=> CCC=O + CC(=O)O[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.0848427293930639,B_g=-0.3969076881793196,E_g=-0.29892144627530326,L_g=0.11508087167286249,A_g=0.8035355646405817,K_g=-0.13325307887567958,S_h=0.23479459326592678,B_h=-0.8740765690426427,E_h=-0.24405296264759604,L_h=0.07667659836283466,A_h=1.2683159702426055,K_h=-0.8458836247497686,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.149, MAE_g(kcal/mol): 0.098, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.233, MAE_h(kcal/mol): 0.157)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.149, MAE_g(kcal/mol): 0.098, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.233, MAE_h(kcal/mol): 0.157)"""), +) + +entry( + index = 1396, + label = "CCOO + CC[C]=O <=> CCC=O + CCO[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.29892144627530326,B_g=-2.8813101101812424,E_g=-0.18557789332251648,L_g=0.39904818212979265,A_g=0.7740744509866399,K_g=-1.076360577821077,S_h=0.28842422936750406,B_h=-5.637804499490211,E_h=-0.10971497587921095,L_h=0.5700531234881298,A_h=1.728089672528968,K_h=-2.8609460958168103,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.318, MAE_g(kcal/mol): 0.23600000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.741, MAE_h(kcal/mol): 0.568)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.318, MAE_g(kcal/mol): 0.23600000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.741, MAE_h(kcal/mol): 0.568)"""), +) + +entry( + index = 1397, + label = "CCO + CC[C]=O <=> CCC=O + CC[O]", + degeneracy = 1.0, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.12708083262123343,B_g=-1.9437224466629208,E_g=-0.1733726795295796,L_g=0.2941126653454734,A_g=0.5844501444426812,K_g=-0.3697849908616821,S_h=0.42182391741787356,B_h=-4.1922966807173525,E_h=0.04453253681206698,L_h=0.4158202717143209,A_h=1.1458533266241049,K_h=-1.7536069993837509,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.22699999999999998, MAE_g(kcal/mol): 0.157, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.562, MAE_h(kcal/mol): 0.409)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.22699999999999998, MAE_g(kcal/mol): 0.157, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.562, MAE_h(kcal/mol): 0.409)"""), +) + +entry( + index = 1398, + label = "COO + CC[C]=O <=> CCC=O + CO[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.13183830033992175,B_g=-2.856716421127006,E_g=-0.018971227204877258,L_g=0.33526586068093756,A_g=0.7836260387176889,K_g=-0.5957683727287441,S_h=0.5275437932867839,B_h=-5.72583597843278,E_h=0.022247942259197247,L_h=0.4897039652993123,A_h=1.8437569809005905,K_h=-2.2658887775853125,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.32899999999999996, MAE_g(kcal/mol): 0.247, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7759999999999999, MAE_h(kcal/mol): 0.601)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.32899999999999996, MAE_g(kcal/mol): 0.247, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7759999999999999, MAE_h(kcal/mol): 0.601)"""), +) + +entry( + index = 1399, + label = "CC + CC[C]=O <=> CCC=O + C[CH2]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.07197777431402233,B_g=-0.12406068362262083,E_g=-0.07154527724868703,L_g=0.02332551969316825,A_g=0.32917424947257085,K_g=0.5109403042531491,S_h=0.31589145824566295,B_h=-0.2970741706742101,E_h=0.06977863669367335,L_h=0.035611368532184585,A_h=0.3257142729498884,K_h=-0.24410427585873753,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.09699999999999999, MAE_g(kcal/mol): 0.069, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.128, MAE_h(kcal/mol): 0.10400000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.09699999999999999, MAE_g(kcal/mol): 0.069, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.128, MAE_h(kcal/mol): 0.10400000000000001)"""), +) + +entry( + index = 1400, + label = "CCC + CC[C]=O <=> CCC=O + C[CH]C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.0935439839109114,B_g=-0.2101202691656112,E_g=-0.17880454945184157,L_g=0.039518503037671286,A_g=0.5211443028115684,K_g=0.22586609452730994,S_h=0.35668546110313665,B_h=-0.4104690368381383,E_h=-0.03443116467593063,L_h=0.02697608814294757,A_h=0.5406359925865949,K_h=-0.5030014174436892,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.105, MAE_g(kcal/mol): 0.068, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.10400000000000001, MAE_h(kcal/mol): 0.083)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.105, MAE_g(kcal/mol): 0.068, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.10400000000000001, MAE_h(kcal/mol): 0.083)"""), +) + +entry( + index = 1401, + label = "CO + CC[C]=O <=> CCC=O + C[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.15583089177792922,B_g=-2.116303436649175,E_g=-0.10267040503535968,L_g=0.30856099951116633,A_g=0.5362450478046314,K_g=-0.26684335885314603,S_h=0.4569734670497849,B_h=-4.538990726565371,E_h=0.08139008332911599,L_h=0.43957095801408996,A_h=1.244821849998544,K_h=-1.7673442790521974,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.23600000000000002, MAE_g(kcal/mol): 0.174, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.604, MAE_h(kcal/mol): 0.45899999999999996)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.23600000000000002, MAE_g(kcal/mol): 0.174, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.604, MAE_h(kcal/mol): 0.45899999999999996)"""), +) + +entry( + index = 1402, + label = "C=CC + CC[C]=O <=> CCC=O + [CH2]C=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.032957742470296814,B_g=-0.1738271679711184,E_g=-0.1820519426712236,L_g=0.07610482258154394,A_g=0.41656064804650506,K_g=0.15163786938179713,S_h=0.14818522331784922,B_h=-0.25440357038070527,E_h=-0.022145315836914297,L_h=0.09748044025133606,A_h=0.39467922872403266,K_h=-0.6837558689189069,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.092, MAE_g(kcal/mol): 0.06, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.111, MAE_h(kcal/mol): 0.08199999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.092, MAE_g(kcal/mol): 0.06, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.111, MAE_h(kcal/mol): 0.08199999999999999)"""), +) + +entry( + index = 1403, + label = "CCC + CC[C]=O <=> CCC=O + [CH2]CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.07265217651759602,B_g=-0.15436480003102987,E_g=-0.19201403609140452,L_g=0.05464856986567232,A_g=0.4820509663804978,K_g=0.3521552376052177,S_h=0.32000384559571554,B_h=-0.3101223872216141,E_h=-0.046174559568594224,L_h=0.06027836217376572,A_h=0.4864858939148683,K_h=-0.33272219150006715,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.102, MAE_g(kcal/mol): 0.064, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.1, MAE_h(kcal/mol): 0.077)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.102, MAE_g(kcal/mol): 0.064, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.1, MAE_h(kcal/mol): 0.077)"""), +) + +entry( + index = 1404, + label = "C + CC[C]=O <=> CCC=O + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.08557577526651357,B_g=-0.08350858590338553,E_g=-0.06167114933332008,L_g=0.02812697016426354,A_g=0.2486858125677979,K_g=0.7310226668389411,S_h=0.272348533362753,B_h=-0.16895974337141265,E_h=0.11321893515430033,L_h=0.07166256458843898,A_h=0.1816707588170298,K_h=-0.16200313803237534,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.073, MAE_g(kcal/mol): 0.055999999999999994, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.201, MAE_h(kcal/mol): 0.136)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.073, MAE_g(kcal/mol): 0.055999999999999994, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.201, MAE_h(kcal/mol): 0.136)"""), +) + +entry( + index = 1405, + label = "C=C + CC[C]=O <=> CCC=O + [CH]=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.004486240745511933,B_g=-0.08647009123212215,E_g=-0.17480211898280643,L_g=0.08333998535249211,A_g=0.32375704046777787,K_g=0.42724112642266665,S_h=0.17626088027097128,B_h=-0.13708690879382132,E_h=-0.005402548087324011,L_h=0.09095633197763409,A_h=0.38100059272546194,K_h=-0.3337557861816312,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.064, MAE_g(kcal/mol): 0.042, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.1, MAE_h(kcal/mol): 0.071)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.064, MAE_g(kcal/mol): 0.042, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.1, MAE_h(kcal/mol): 0.071)"""), +) + +entry( + index = 1406, + label = "[H][H] + CC[C]=O <=> CCC=O + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.12107718691768071,B_g=0.06134860914900223,E_g=-0.07005719412558421,L_g=0.05524966748190104,A_g=0.13351697539012147,K_g=1.4736861021482628,S_h=0.2769227396130789,B_h=0.10439306283796639,E_h=0.1970940439944107,L_h=0.0637896519075896,A_h=0.08007793121564111,K_h=0.6436949119348829,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.055999999999999994, MAE_g(kcal/mol): 0.046, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.18, MAE_h(kcal/mol): 0.11800000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.055999999999999994, MAE_g(kcal/mol): 0.046, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.18, MAE_h(kcal/mol): 0.11800000000000001)"""), +) + +entry( + index = 1407, + label = "O + CC[C]=O <=> CCC=O + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4642232907382021,B_g=-2.378902459895047,E_g=-0.018172207202817127,L_g=0.3499560999848687,A_g=0.7480513224791768,K_g=-0.29736738902358995,S_h=-0.09102963656497905,B_h=-5.119519075585096,E_h=0.32243755789556844,L_h=0.43709326296183004,A_h=1.3692563870166239,K_h=-1.7658342045528914,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.321, MAE_g(kcal/mol): 0.21899999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.745, MAE_h(kcal/mol): 0.5579999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.321, MAE_g(kcal/mol): 0.21899999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.745, MAE_h(kcal/mol): 0.5579999999999999)"""), +) + +entry( + index = 1408, + label = "OO + CC[C]=O <=> CCC=O + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.18130423588030498,B_g=-2.5505231597870823,E_g=-0.049121403979861866,L_g=0.30101062701463477,A_g=0.6605622974829596,K_g=-0.3578729954181251,S_h=0.543810081218632,B_h=-5.407444833758655,E_h=-0.0822477470010521,L_h=0.42372250623010826,A_h=1.6949120162966365,K_h=-2.0004162145155178,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.302, MAE_g(kcal/mol): 0.23199999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.747, MAE_h(kcal/mol): 0.586)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.302, MAE_g(kcal/mol): 0.23199999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.747, MAE_h(kcal/mol): 0.586)"""), +) + +entry( + index = 1409, + label = "[O]O + CC[C]=O <=> CCC=O + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.8347853102257408,B_g=-4.926449453435923,E_g=0.13895617577111796,L_g=0.6417816622051792,A_g=0.7688844862026161,K_g=-1.91366023539275,S_h=-0.34585837355228516,B_h=-8.122192260574666,E_h=0.19989427923098838,L_h=0.7901721383675943,A_h=2.1032332287255673,K_h=-3.9826602218282185,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.59, MAE_g(kcal/mol): 0.47, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.195, MAE_h(kcal/mol): 0.965)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.59, MAE_g(kcal/mol): 0.47, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.195, MAE_h(kcal/mol): 0.965)"""), +) + +entry( + index = 1410, + label = "[OH] + CC[C]=O <=> CCC=O + [O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.10139490521555727,B_g=-2.83285577794622,E_g=0.20548741924540928,L_g=0.28181215558898814,A_g=0.9759259626997387,K_g=-0.2755446133709935,S_h=0.6002985962266629,B_h=-5.795563301915312,E_h=0.1905039615920982,L_h=0.42979212606227146,A_h=2.2463677659753483,K_h=-1.9385031600439593,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.36700000000000005, MAE_g(kcal/mol): 0.28600000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.851, MAE_h(kcal/mol): 0.66)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.36700000000000005, MAE_g(kcal/mol): 0.28600000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.851, MAE_h(kcal/mol): 0.66)"""), +) + +entry( + index = 1411, + label = "CCCC(O)OO + [O]O <=> CCCC(O)O[O] + OO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-1.7031441214554761,B_g=-3.6605305431994988,E_g=-0.27805163025819135,L_g=0.8342575171968571,A_g=0.5257111786031597,K_g=-2.168437659168915,S_h=-1.5261721866872588,B_h=-7.788868971458368,E_h=-0.49891835192857464,L_h=1.2209978591114299,A_h=2.455916259359669,K_h=-4.678137494263585,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.462, MAE_g(kcal/mol): 0.332, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.122, MAE_h(kcal/mol): 0.794)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.462, MAE_g(kcal/mol): 0.332, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.122, MAE_h(kcal/mol): 0.794)"""), +) + +entry( + index = 1412, + label = "CCCC(O)OO + [O][O] <=> CCCC(O)O[O] + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.7863456389081872,B_g=-1.327318832596569,E_g=-0.4409784060911133,L_g=0.45087452538268374,A_g=0.3427136067551861,K_g=-0.39646786065524986,S_h=-0.8271396417656609,B_h=-2.922646566985069,E_h=-0.4884504568557134,L_h=0.7692583395980757,A_h=0.941978608300285,K_h=-2.227821705377072,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.213, MAE_g(kcal/mol): 0.14300000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.606, MAE_h(kcal/mol): 0.447)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.213, MAE_g(kcal/mol): 0.14300000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.606, MAE_h(kcal/mol): 0.447)"""), +) + +entry( + index = 1413, + label = "CC + C[CH]CC <=> CCCC + C[CH2]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.014763543891276197,B_g=-0.06823190990069455,E_g=-0.18971227204877256,L_g=0.07077557908156488,A_g=0.31086276355379827,K_g=0.013143512510952445,S_h=0.051914308757705085,B_h=0.07642736276586178,E_h=0.041021247078243096,L_h=0.12877416858890214,A_h=0.2424842444784138,K_h=-1.1626767294197748,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.079, MAE_g(kcal/mol): 0.055, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.242, MAE_h(kcal/mol): 0.149)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.079, MAE_g(kcal/mol): 0.055, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.242, MAE_h(kcal/mol): 0.149)"""), +) + +entry( + index = 1414, + label = "CC + [CH2]CCC <=> CCCC + C[CH2]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.01738051765949149,B_g=-0.11445778268043026,E_g=-0.21453320532377812,L_g=0.08916770004641691,A_g=0.3339976913198696,K_g=0.1747434753129305,S_h=0.07772485396186768,B_h=-0.03669627642489009,E_h=-0.013040886088669492,L_h=0.13486577979726885,A_h=0.2871267381714982,K_h=-0.8260693947904244,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.063, MAE_g(kcal/mol): 0.045, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.205, MAE_h(kcal/mol): 0.12300000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.063, MAE_g(kcal/mol): 0.045, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.205, MAE_h(kcal/mol): 0.12300000000000001)"""), +) + +entry( + index = 1415, + label = "CO + C[CH]CC <=> CCCC + C[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.20520153135476396,B_g=-2.191316020879279,E_g=0.09552320776922547,L_g=0.18741783846487514,A_g=0.19715268766428667,K_g=-0.3120429674100522,S_h=0.846213495392821,B_h=-4.7150463539917755,E_h=0.30842172079521085,L_h=0.3409982794113139,A_h=0.5564771139118421,K_h=-2.1101898340646046,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.312, MAE_g(kcal/mol): 0.242, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.649, MAE_h(kcal/mol): 0.496)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.312, MAE_g(kcal/mol): 0.242, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.649, MAE_h(kcal/mol): 0.496)"""), +) + +entry( + index = 1416, + label = "CO + [CH2]CCC <=> CCCC + C[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.18345206028951244,B_g=-1.9476882248382834,E_g=0.011648098929115133,L_g=0.25873587149279276,A_g=-0.05255938912634078,K_g=-0.5027741732229198,S_h=0.4044800520520547,B_h=-4.392212951324545,E_h=0.14766476074769996,L_h=0.4260022788965367,A_h=0.35269769155157044,K_h=-2.35119332587865,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.354, MAE_g(kcal/mol): 0.259, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.675, MAE_h(kcal/mol): 0.523)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.354, MAE_g(kcal/mol): 0.259, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.675, MAE_h(kcal/mol): 0.523)"""), +) + +entry( + index = 1417, + label = "C=CC + C[CH]CC <=> CCCC + [CH2]C=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.08056907195085238,B_g=-0.10701003660618169,E_g=-0.22429737635812766,L_g=0.059904508778306394,A_g=0.4794853058234241,K_g=-0.054523952067185875,S_h=0.13275460768173383,B_h=0.004801450471095287,E_h=-0.018546060598276452,L_h=0.12352556013500257,A_h=0.38968718632584043,K_h=-1.206564185863206,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.115, MAE_g(kcal/mol): 0.077, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.188, MAE_h(kcal/mol): 0.11599999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.115, MAE_g(kcal/mol): 0.077, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.188, MAE_h(kcal/mol): 0.11599999999999999)"""), +) + +entry( + index = 1418, + label = "C=CC + [CH2]CCC <=> CCCC + [CH2]C=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.018685339314231893,B_g=-0.09600701804570226,E_g=-0.18031462395114795,L_g=0.06171513208572706,A_g=0.3840354026415435,K_g=0.003122775420895561,S_h=0.11712606965978703,B_h=-0.020781850512297924,E_h=0.01532065875509794,L_h=0.1024284998971213,A_h=0.2885928299183975,K_h=-1.037655755702935,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.10099999999999999, MAE_g(kcal/mol): 0.068, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.16399999999999998, MAE_h(kcal/mol): 0.10300000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.10099999999999999, MAE_g(kcal/mol): 0.068, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.16399999999999998, MAE_h(kcal/mol): 0.10300000000000001)"""), +) + +entry( + index = 1419, + label = "CCCC + C[CH]CC <=> CCCC + [CH2]CCC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.11600450947340904,B_g=-0.013378087190456335,E_g=-0.3860879310872026,L_g=0.07862650038621076,A_g=0.24363512649972974,K_g=0.04951724875152468,S_h=0.18994684672827644,B_h=0.10632097348513901,E_h=-0.13768800641005005,L_h=0.13004233794997008,A_h=0.16896707383014714,K_h=-0.9098198858320482,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.17600000000000002, MAE_g(kcal/mol): 0.124, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.262, MAE_h(kcal/mol): 0.183)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.17600000000000002, MAE_g(kcal/mol): 0.124, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.262, MAE_h(kcal/mol): 0.183)"""), +) + +entry( + index = 1420, + label = "C + C[CH]CC <=> CCCC + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.011933986819760503,B_g=-0.07751227065856729,E_g=-0.1957599005047323,L_g=0.08674131820529853,A_g=0.26290690251272136,K_g=0.27014939574240404,S_h=0.005160642949085622,B_h=0.09904182796178385,E_h=0.05189231738150158,L_h=0.1787972189931071,A_h=0.19348745829703837,K_h=-0.9943547359582633,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.047, MAE_g(kcal/mol): 0.036000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.33899999999999997, MAE_h(kcal/mol): 0.203)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.047, MAE_g(kcal/mol): 0.036000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.33899999999999997, MAE_h(kcal/mol): 0.203)"""), +) + +entry( + index = 1421, + label = "C + [CH2]CCC <=> CCCC + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.04725946746129972,B_g=-0.08825872316333933,E_g=-0.18712462011549527,L_g=0.09870462685999701,A_g=0.25030584394812166,K_g=0.3556591968803071,S_h=-0.00015393963342442908,B_h=0.02493822061475751,E_h=0.01480019618494868,L_h=0.17731646632873882,A_h=0.19501952417254814,K_h=-0.7934195315869764,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.04, MAE_g(kcal/mol): 0.031, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.292, MAE_h(kcal/mol): 0.17600000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.04, MAE_g(kcal/mol): 0.031, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.292, MAE_h(kcal/mol): 0.17600000000000002)"""), +) + +entry( + index = 1422, + label = "C=C + C[CH]CC <=> CCCC + [CH]=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.01864868702055941,B_g=-0.08074500296048029,E_g=-0.2252430055348777,L_g=0.08346460315097853,A_g=0.35282230935005693,K_g=0.10333014632146438,S_h=0.04966385792621462,B_h=0.0577273625341609,E_h=-0.004288318359680524,L_h=0.13978451760811608,A_h=0.31504112503246134,K_h=-1.0446490133356445,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.075, MAE_g(kcal/mol): 0.053, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.21600000000000003, MAE_h(kcal/mol): 0.13)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.075, MAE_g(kcal/mol): 0.053, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.21600000000000003, MAE_h(kcal/mol): 0.13)"""), +) + +entry( + index = 1423, + label = "C=C + [CH2]CCC <=> CCCC + [CH]=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.04650443021164657,B_g=-0.08706385838961637,E_g=-0.19084116269388507,L_g=0.09388118501269825,A_g=0.3366439869230229,K_g=0.2863277181694381,S_h=0.035266836971663246,B_h=-0.010247981310826278,E_h=0.004816111388564281,L_h=0.14324449413079848,A_h=0.3190435555014965,K_h=-0.7222334468162797,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.071, MAE_g(kcal/mol): 0.05, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.18, MAE_h(kcal/mol): 0.11)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.071, MAE_g(kcal/mol): 0.05, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.18, MAE_h(kcal/mol): 0.11)"""), +) + +entry( + index = 1424, + label = "[H][H] + C[CH]CC <=> CCCC + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.07394233725486743,B_g=0.008078165525415277,E_g=-0.051195923801724406,L_g=0.05618063574118211,A_g=0.1282756973949564,K_g=1.2164749660722454,S_h=0.16199580757364088,B_h=0.08910172591780645,E_h=0.212627286052809,L_h=0.07693316441854205,A_h=0.1069587233950402,K_h=0.15107342405924087,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.046, MAE_g(kcal/mol): 0.038, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.19899999999999998, MAE_h(kcal/mol): 0.127)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.046, MAE_g(kcal/mol): 0.038, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.19899999999999998, MAE_h(kcal/mol): 0.127)"""), +) + +entry( + index = 1425, + label = "[H][H] + [CH2]CCC <=> CCCC + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.04702489278179583,B_g=-0.009170403876855275,E_g=-0.054619248030734334,L_g=0.08710784114202336,A_g=0.12579800234269653,K_g=1.263866381790766,S_h=0.0666192089791053,B_h=0.05302853848534857,E_h=0.1525834985585472,L_h=0.1208939254493183,A_h=0.12009490544725816,K_h=0.224641907918649,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.034, MAE_g(kcal/mol): 0.027000000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.196, MAE_h(kcal/mol): 0.126)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.034, MAE_g(kcal/mol): 0.027000000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.196, MAE_h(kcal/mol): 0.126)"""), +) + +entry( + index = 1426, + label = "O + C[CH]CC <=> CCCC + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.055645512253563865,B_g=-2.188339854633073,E_g=-0.04843234085881919,L_g=0.19689612160857928,A_g=-0.3630043165322727,K_g=-0.15452607012318878,S_h=0.5053838165324006,B_h=-4.978825581093902,E_h=0.21145441265528955,L_h=0.24459541659394876,A_h=-0.21045747026739803,K_h=-1.8538583530367265,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.316, MAE_g(kcal/mol): 0.245, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6940000000000001, MAE_h(kcal/mol): 0.56)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.316, MAE_g(kcal/mol): 0.245, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6940000000000001, MAE_h(kcal/mol): 0.56)"""), +) + +entry( + index = 1427, + label = "O + [CH2]CCC <=> CCCC + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.25202117129199386,B_g=-1.8798888120029245,E_g=0.2664768359164212,L_g=0.14207895119201353,A_g=-0.8636233348872505,K_g=0.2520285017507284,S_h=0.3413428109718352,B_h=-4.596402879373948,E_h=0.4681963993722993,L_h=0.20344222125848474,A_h=-0.7185682174490313,K_h=-1.3765648543749174,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.36200000000000004, MAE_g(kcal/mol): 0.294, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.708, MAE_h(kcal/mol): 0.589)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.36200000000000004, MAE_g(kcal/mol): 0.294, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.708, MAE_h(kcal/mol): 0.589)"""), +) + +entry( + index = 1428, + label = "[O]O + C[CH]CC <=> CCCC + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4925261919120935,B_g=-5.006666663367521,E_g=0.3315933008549547,L_g=0.5105737813164243,A_g=0.8959140056127081,K_g=-1.711434870284192,S_h=-0.01894190536993927,B_h=-8.302089048377946,E_h=0.4012839720438141,L_h=0.6957191775736054,A_h=2.0920176268617876,K_h=-3.9903425425819705,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.606, MAE_g(kcal/mol): 0.484, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.183, MAE_h(kcal/mol): 0.941)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.606, MAE_g(kcal/mol): 0.484, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.183, MAE_h(kcal/mol): 0.941)"""), +) + +entry( + index = 1429, + label = "[O]O + [CH2]CCC <=> CCCC + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6201641393971488,B_g=-5.0045848130869235,E_g=0.31120729511431955,L_g=0.5438174116773664,A_g=0.8606618295585138,K_g=-1.7606589006863367,S_h=-0.11482430561715509,B_h=-8.332422486621292,E_h=0.3413428109718352,L_h=0.7191033409366496,A_h=2.0924794457620606,K_h=-3.97332121740047,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.596, MAE_g(kcal/mol): 0.47600000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.187, MAE_h(kcal/mol): 0.951)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.596, MAE_g(kcal/mol): 0.47600000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.187, MAE_h(kcal/mol): 0.951)"""), +) + +entry( + index = 1430, + label = "[OH] + C[CH]CC <=> CCCC + [O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.1059031373372727,B_g=-3.0427341419735923,E_g=0.31296660521059877,L_g=0.20111846583964932,A_g=0.9139982473107113,K_g=-0.08196185911040672,S_h=0.7978837809562848,B_h=-6.183630456860829,E_h=0.3094113327243679,L_h=0.38450455200055134,A_h=1.9931443994508973,K_h=-2.05411915520444,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.40700000000000003, MAE_g(kcal/mol): 0.32, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8540000000000001, MAE_h(kcal/mol): 0.669)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.40700000000000003, MAE_g(kcal/mol): 0.32, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8540000000000001, MAE_h(kcal/mol): 0.669)"""), +) + +entry( + index = 1431, + label = "[OH] + [CH2]CCC <=> CCCC + [O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.042597295706159874,B_g=-3.026130652939958,E_g=0.26668208876098715,L_g=0.25487271973971304,A_g=0.8151616721934933,K_g=-1.8574942605690372,S_h=0.6384756253159213,B_h=-6.126101016712499,E_h=0.24515253145777055,L_h=0.4525825222678214,A_h=1.8993878322366855,K_h=-3.8291970682215313,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.382, MAE_g(kcal/mol): 0.303, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.828, MAE_h(kcal/mol): 0.65)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.382, MAE_g(kcal/mol): 0.303, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.828, MAE_h(kcal/mol): 0.65)"""), +) + +entry( + index = 1432, + label = "COO + CCC[C]=O <=> CCCC=O + CO[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3435786008858567,B_g=-2.847377416699257,E_g=-0.14049557210536226,L_g=0.40321188269098673,A_g=0.6199588865525828,K_g=-1.0759354112144761,S_h=0.2714175651034719,B_h=-5.649086075482601,E_h=-0.07282810752722393,L_h=0.5626200383313502,A_h=1.642074069738385,K_h=-2.881178161924021,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.312, MAE_g(kcal/mol): 0.242, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.768, MAE_h(kcal/mol): 0.599)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.312, MAE_g(kcal/mol): 0.242, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.768, MAE_h(kcal/mol): 0.599)"""), +) + +entry( + index = 1433, + label = "CO + CCC[C]=O <=> CCCC=O + C[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.09902716704431488,B_g=-2.121640010607888,E_g=-0.07606083982913694,L_g=0.2813063539363079,A_g=0.6059137276172873,K_g=-0.2521311281730113,S_h=0.5439566903933218,B_h=-4.573275282066612,E_h=0.1228291665552254,L_h=0.3945106281731392,A_h=1.3201643048717,K_h=-1.6835204834232287,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.242, MAE_g(kcal/mol): 0.18, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.613, MAE_h(kcal/mol): 0.47100000000000003)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.242, MAE_g(kcal/mol): 0.18, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.613, MAE_h(kcal/mol): 0.47100000000000003)"""), +) + +entry( + index = 1434, + label = "C + CCC[C]=O <=> CCCC=O + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.09754641437994654,B_g=-0.04437126671990805,E_g=-0.07444813890754769,L_g=0.025202117129199387,A_g=0.2505037663339531,K_g=0.7059598284256972,S_h=0.27965700072104616,B_h=-0.11174551294866653,E_h=0.11398863332142248,L_h=0.06494053392890557,A_h=0.17785158981635701,K_h=-0.16032446298217562,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.073, MAE_g(kcal/mol): 0.055, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.19399999999999998, MAE_h(kcal/mol): 0.131)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.073, MAE_g(kcal/mol): 0.055, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.19399999999999998, MAE_h(kcal/mol): 0.131)"""), +) + +entry( + index = 1435, + label = "[H][H] + CCC[C]=O <=> CCCC=O + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.15170384351040758,B_g=0.082482321680556,E_g=-0.071618581836032,L_g=0.04484041607891584,A_g=0.15091948442581646,K_g=1.4678950397480104,S_h=0.31344308502834106,B_h=0.11802038562539562,E_h=0.2024452788705932,L_h=0.04902610801631341,A_h=0.07672791157397614,K_h=0.639237993024309,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.06, MAE_g(kcal/mol): 0.049, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.17, MAE_h(kcal/mol): 0.114)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.06, MAE_g(kcal/mol): 0.049, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.17, MAE_h(kcal/mol): 0.114)"""), +) + +entry( + index = 1436, + label = "O + CCC[C]=O <=> CCCC=O + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.33574967095741426,B_g=-2.2984433448252126,E_g=-0.05749278785465701,L_g=0.31451333200357756,A_g=0.5941996545595616,K_g=-0.3805974174950646,S_h=0.09889521878709392,B_h=-5.066871720953942,E_h=0.3014211327037666,L_h=0.39525100450532336,A_h=1.3412833564857851,K_h=-1.9860851676895765,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.309, MAE_g(kcal/mol): 0.228, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.727, MAE_h(kcal/mol): 0.55)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.309, MAE_g(kcal/mol): 0.228, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.727, MAE_h(kcal/mol): 0.55)"""), +) + +entry( + index = 1437, + label = "O + CC[CH]C=O <=> CCCC=O + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.7363225885039821,B_g=-2.694625317589817,E_g=-0.22640121801492818,L_g=0.46268389440395774,A_g=-1.8010277369372094,K_g=-1.1234734361076868,S_h=0.039129988724742965,B_h=-6.7700378337856195,E_h=-0.007198510477275683,L_h=0.6709862098034137,A_h=-1.593370501906389,K_h=-3.595956532207318,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.564, MAE_g(kcal/mol): 0.428, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.097, MAE_h(kcal/mol): 0.848)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.564, MAE_g(kcal/mol): 0.428, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.097, MAE_h(kcal/mol): 0.848)"""), +) + +entry( + index = 1438, + label = "O + C[CH]CC=O <=> CCCC=O + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.34520596272491494,B_g=-2.9140772607244423,E_g=2.102668783403011,L_g=-0.2748188979562784,A_g=-2.354367414510687,K_g=1.302996370515509,S_h=0.6202447744432282,B_h=-7.521145957557083,E_h=2.202802849716235,L_h=-0.055542885831280905,A_h=-1.5335392977154276,K_h=-1.053555520698058,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.95, MAE_g(kcal/mol): 0.636, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.359, MAE_h(kcal/mol): 0.986)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.95, MAE_g(kcal/mol): 0.636, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.359, MAE_h(kcal/mol): 0.986)"""), +) + +entry( + index = 1439, + label = "O + [CH2]CCC=O <=> CCCC=O + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.7543115342384369,B_g=-2.5379001098462792,E_g=0.02271709161820503,L_g=0.2778390469548909,A_g=-1.5009260868056524,K_g=0.06908957357263067,S_h=0.15748024499319094,B_h=-7.201039485539083,E_h=0.1284809502395223,L_h=0.5095621780110637,A_h=-0.6195263894872475,K_h=-2.394633624339277,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.9570000000000001, MAE_g(kcal/mol): 0.628, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.3319999999999999, MAE_h(kcal/mol): 0.9990000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.9570000000000001, MAE_g(kcal/mol): 0.628, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.3319999999999999, MAE_h(kcal/mol): 0.9990000000000001)"""), +) + +entry( + index = 1440, + label = "OO + CCC[C]=O <=> CCCC=O + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.34305080785697295,B_g=-2.3424041058559886,E_g=-0.17259565090372297,L_g=0.33685657022632326,A_g=0.45526547016464725,K_g=-0.6946342696808999,S_h=0.3172989063226863,B_h=-5.1338134701173646,E_h=-0.18279964946214225,L_h=0.46941325552222574,A_h=1.4368798688423554,K_h=-2.474432998123007,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.282, MAE_g(kcal/mol): 0.21899999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7120000000000001, MAE_h(kcal/mol): 0.5670000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.282, MAE_g(kcal/mol): 0.21899999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7120000000000001, MAE_h(kcal/mol): 0.5670000000000001)"""), +) + +entry( + index = 1441, + label = "[O]O + CCC[C]=O <=> CCCC=O + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.7769919735629695,B_g=-4.9165533341443535,E_g=0.1484491198322911,L_g=0.6234042021577961,A_g=0.7989980106839284,K_g=-1.88977760083576,S_h=-0.2724145074913635,B_h=-8.128892299857995,E_h=0.21945194313462535,L_h=0.7619718636159859,A_h=2.1083278975460424,K_h=-3.9081974220032016,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.5920000000000001, MAE_g(kcal/mol): 0.473, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.202, MAE_h(kcal/mol): 0.971)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.5920000000000001, MAE_g(kcal/mol): 0.473, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.202, MAE_h(kcal/mol): 0.971)"""), +) + +entry( + index = 1442, + label = "[OH] + CCC[C]=O <=> CCCC=O + [O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.12569537592041358,B_g=-2.9542481745894835,E_g=0.20423391080181036,L_g=0.29475041525537465,A_g=0.9674812742375987,K_g=0.30973387290868576,S_h=0.5542853067502276,B_h=-5.982050172120906,E_h=0.2341128606036186,L_h=0.45253853951541445,A_h=2.2747879544889917,K_h=-1.3367458025291314,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.37799999999999995, MAE_g(kcal/mol): 0.3, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.862, MAE_h(kcal/mol): 0.6729999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.37799999999999995, MAE_g(kcal/mol): 0.3, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.862, MAE_h(kcal/mol): 0.6729999999999999)"""), +) + +entry( + index = 1443, + label = "COO + CCCC[O] <=> CCCCO + CO[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.77611231851483,B_g=-2.687104266928223,E_g=-0.22234014387601703,L_g=0.5318027898115264,A_g=0.06390693924734155,K_g=-1.6235133482226394,S_h=-0.4264274455031375,B_h=-5.080484382823902,E_h=-0.04984711939457703,L_h=0.7269102794888884,A_h=0.9949558335744919,K_h=-3.827415766749049,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.28, MAE_g(kcal/mol): 0.215, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.741, MAE_h(kcal/mol): 0.562)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.28, MAE_g(kcal/mol): 0.215, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.741, MAE_h(kcal/mol): 0.562)"""), +) + +entry( + index = 1444, + label = "CC + CCCC[O] <=> CCCCO + C[CH2]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5679419513725947,B_g=0.4844187045517403,E_g=1.3172027995429636,L_g=-0.13313579153592767,A_g=-0.592520979509362,K_g=0.7105120432998197,S_h=-0.6151574360814874,B_h=0.6267468913407266,E_h=1.5600902192517745,L_h=-0.05831379923292063,A_h=-0.35017601374690366,K_h=-0.34824077264099657,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.524, MAE_g(kcal/mol): 0.315, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.5529999999999999, MAE_h(kcal/mol): 0.335)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.524, MAE_g(kcal/mol): 0.315, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.5529999999999999, MAE_h(kcal/mol): 0.335)"""), +) + +entry( + index = 1445, + label = "CC + CCC[CH]O <=> CCCCO + C[CH2]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.24706578118747416,B_g=-1.0680111853224854,E_g=0.5240984776815705,L_g=-0.06353308585188223,A_g=-0.06436142768888034,K_g=0.2083243067756595,S_h=0.7328552815225653,B_h=-1.6295243243849267,E_h=0.7500452072549599,L_h=-0.08729843306912029,A_h=0.02438110575093577,K_h=-0.8217370936783368,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.31, MAE_g(kcal/mol): 0.225, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.424, MAE_h(kcal/mol): 0.332)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.31, MAE_g(kcal/mol): 0.225, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.424, MAE_h(kcal/mol): 0.332)"""), +) + +entry( + index = 1446, + label = "CO + CCCC[O] <=> CCCCO + C[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.7602931885657863,B_g=-2.316996735882223,E_g=-0.4164653520829566,L_g=0.5489853850851866,A_g=-0.9985037756019882,K_g=-1.6548437288538782,S_h=-0.3431534342792559,B_h=-4.368051759335644,E_h=-0.057236221798949626,L_h=0.6634211763894133,A_h=-1.2359006817186615,K_h=-3.738563276428215,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.304, MAE_g(kcal/mol): 0.247, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.757, MAE_h(kcal/mol): 0.637)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.304, MAE_g(kcal/mol): 0.247, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.757, MAE_h(kcal/mol): 0.637)"""), +) + +entry( + index = 1447, + label = "C + C[CH]CCO <=> CCCCO + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.13367824548228038,B_g=-0.333176679941606,E_g=-0.07933755488345694,L_g=0.10990556780630786,A_g=0.25120749037246476,K_g=0.28220800036065097,S_h=-0.1946383403183543,B_h=-0.8369697869286209,E_h=0.04986911077078052,L_h=0.31026166593756954,A_h=0.5081107471816334,K_h=-1.1449736715759653,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.11, MAE_g(kcal/mol): 0.084, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.37, MAE_h(kcal/mol): 0.281)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.11, MAE_g(kcal/mol): 0.084, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.37, MAE_h(kcal/mol): 0.281)"""), +) + +entry( + index = 1448, + label = "C + [CH2]CCCO <=> CCCCO + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.02600113713125952,B_g=0.44215127948863275,E_g=-0.11011082065087374,L_g=0.0379864371621615,A_g=-0.374315214359601,K_g=0.41408295299424525,S_h=0.07654465010561373,B_h=0.5605088662158152,E_h=0.11843822177326192,L_h=0.09874860961240399,A_h=-0.6412465387175611,K_h=-0.5595265847453926,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.441, MAE_g(kcal/mol): 0.233, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.529, MAE_h(kcal/mol): 0.321)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.441, MAE_g(kcal/mol): 0.233, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.529, MAE_h(kcal/mol): 0.321)"""), +) + +entry( + index = 1449, + label = "C=O + CCCC[O] <=> CCCCO + [CH]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.8173974621075148,B_g=0.32205637404137455,E_g=-0.48680843409918617,L_g=0.3410129403287829,A_g=0.3068969853784356,K_g=-0.4841841298722364,S_h=-1.0436447404890186,B_h=0.9792173386715278,E_h=-0.1896902806725691,L_h=0.3489518271382427,A_h=0.8291775092938509,K_h=-1.447633651805862,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.182, MAE_g(kcal/mol): 0.156, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.336, MAE_h(kcal/mol): 0.26899999999999996)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.182, MAE_g(kcal/mol): 0.156, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.336, MAE_h(kcal/mol): 0.26899999999999996)"""), +) + +entry( + index = 1450, + label = "C=O + CCC[CH]O <=> CCCCO + [CH]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.34887852255089774,B_g=-3.2774627611109084,E_g=-0.20127973593180826,L_g=0.4645898136749269,A_g=0.7630274496737534,K_g=-1.3669912752676645,S_h=0.2458855773312202,B_h=-5.574366709601876,E_h=-0.11941317278494996,L_h=0.5703023590851026,A_h=1.6140423955376695,K_h=-3.181015915541137,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.36200000000000004, MAE_g(kcal/mol): 0.27399999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7709999999999999, MAE_h(kcal/mol): 0.619)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.36200000000000004, MAE_g(kcal/mol): 0.27399999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7709999999999999, MAE_h(kcal/mol): 0.619)"""), +) + +entry( + index = 1451, + label = "C=O + CC[CH]CO <=> CCCCO + [CH]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4897552785104538,B_g=-1.7478892415708436,E_g=-0.3086269736397768,L_g=0.37611850720828716,A_g=0.49906496110326454,K_g=-0.865947090306086,S_h=-0.0005131321114147635,B_h=-3.756647518126218,E_h=-0.368956649024684,L_h=0.5246336011691887,A_h=1.6618369864865878,K_h=-2.736584863386075,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.177, MAE_g(kcal/mol): 0.12300000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.494, MAE_h(kcal/mol): 0.36700000000000005)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.177, MAE_g(kcal/mol): 0.12300000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.494, MAE_h(kcal/mol): 0.36700000000000005)"""), +) + +entry( + index = 1452, + label = "C=O + C[CH]CCO <=> CCCCO + [CH]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.8545775488088816,B_g=-0.5500189797667505,E_g=-0.32438012946021005,L_g=0.3620660178142571,A_g=0.3099171343770482,K_g=-0.7723884454777057,S_h=-1.0615163988837213,B_h=-0.9718062448909517,E_h=-0.22648918351974212,L_h=0.4752629615923539,A_h=1.215140822582567,K_h=-2.2694000673191366,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.122, MAE_g(kcal/mol): 0.099, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.251, MAE_h(kcal/mol): 0.187)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.122, MAE_g(kcal/mol): 0.099, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.251, MAE_h(kcal/mol): 0.187)"""), +) + +entry( + index = 1453, + label = "C=O + [CH2]CCCO <=> CCCCO + [CH]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.7517092213876906,B_g=-0.036234457524616806,E_g=-0.45132168336548806,L_g=0.34107158399865883,A_g=0.13340701850910403,K_g=-0.8223675131295035,S_h=-0.9360922499364842,B_h=0.3997152538746318,E_h=-0.21252465963052602,L_h=0.34367389684940514,A_h=0.5135792693975679,K_h=-1.851512606241688,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.157, MAE_g(kcal/mol): 0.131, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.285, MAE_h(kcal/mol): 0.237)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.157, MAE_g(kcal/mol): 0.131, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.285, MAE_h(kcal/mol): 0.237)"""), +) + +entry( + index = 1454, + label = "[H][H] + CCCC[O] <=> CCCCO + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6011929121922714,B_g=-0.1241119968337623,E_g=-0.23626801547156062,L_g=0.2627822847142349,A_g=-0.2278673097618275,K_g=0.4273510833036841,S_h=-0.6041250956860701,B_h=0.0536076447253738,E_h=0.008877185527475408,L_h=0.2588678197500137,A_h=-0.24281411512146614,K_h=-0.7694122792314999,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.11599999999999999, MAE_g(kcal/mol): 0.094, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.254, MAE_h(kcal/mol): 0.187)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.11599999999999999, MAE_g(kcal/mol): 0.094, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.254, MAE_h(kcal/mol): 0.187)"""), +) + +entry( + index = 1455, + label = "[H][H] + CCC[CH]O <=> CCCCO + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.146469895973977,B_g=0.020320031612024635,E_g=-0.0021478244092075103,L_g=0.046401803789363615,A_g=0.13462387465903047,K_g=1.3643376492057768,S_h=0.23399557326386666,B_h=0.1034767554961543,E_h=0.3370764839883582,L_h=0.06653857393302584,A_h=0.08828804499827732,K_h=0.4137824041861308,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.06, MAE_g(kcal/mol): 0.048, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.275, MAE_h(kcal/mol): 0.17300000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.06, MAE_g(kcal/mol): 0.048, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.275, MAE_h(kcal/mol): 0.17300000000000001)"""), +) + +entry( + index = 1456, + label = "[H][H] + CC[CH]CO <=> CCCCO + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.2890693097361398,B_g=-0.6530339163626316,E_g=-0.23428146115451204,L_g=0.10519208284002651,A_g=-0.008122148277822257,K_g=0.7944971090209473,S_h=0.836529959404551,B_h=-1.1329663801688599,E_h=-0.0475233639757416,L_h=0.0896148580292212,A_h=-0.3629163510274588,K_h=-0.3868063160431832,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.115, MAE_g(kcal/mol): 0.08900000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.268, MAE_h(kcal/mol): 0.212)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.115, MAE_g(kcal/mol): 0.08900000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.268, MAE_h(kcal/mol): 0.212)"""), +) + +entry( + index = 1457, + label = "[H][H] + C[CH]CCO <=> CCCCO + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.15177714809775256,B_g=1.977911706200613,E_g=-0.0946508831798204,L_g=-0.05568949500597085,A_g=-0.38918138467316016,K_g=1.6300081346614033,S_h=-0.6781847202806894,B_h=3.901871236115331,E_h=0.252849513128992,L_h=-0.09418173382081259,A_h=-0.8096564976838865,K_h=1.0942175752983108,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.209, MAE_g(kcal/mol): 0.161, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.573, MAE_h(kcal/mol): 0.43200000000000005)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.209, MAE_g(kcal/mol): 0.161, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.573, MAE_h(kcal/mol): 0.43200000000000005)"""), +) + +entry( + index = 1458, + label = "[H][H] + [CH2]CCCO <=> CCCCO + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.012307840215219829,B_g=0.06724229797153751,E_g=-0.12974178914185572,L_g=0.0867999618751745,A_g=0.08957820573554873,K_g=0.9772747671068861,S_h=0.10532403109724747,B_h=0.26333206911932217,E_h=0.10470827256354977,L_h=0.09502473657527971,A_h=-0.08207181599142417,K_h=0.08041513231742795,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.044000000000000004, MAE_g(kcal/mol): 0.035, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.183, MAE_h(kcal/mol): 0.122)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.044000000000000004, MAE_g(kcal/mol): 0.035, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.183, MAE_h(kcal/mol): 0.122)"""), +) + +entry( + index = 1459, + label = "O + CCCC[O] <=> CCCCO + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.9565588907231988,B_g=-2.0620873638488377,E_g=-0.5406140012103914,L_g=0.5366115707413562,A_g=-1.7450963367930004,K_g=-1.3749301620771246,S_h=-0.4981193319265145,B_h=-4.266693506413759,E_h=-0.21735543193655935,L_h=0.5081913822277128,A_h=-2.1405745855190927,K_h=-3.200346335224004,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.34600000000000003, MAE_g(kcal/mol): 0.297, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.728, MAE_h(kcal/mol): 0.606)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.34600000000000003, MAE_g(kcal/mol): 0.297, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.728, MAE_h(kcal/mol): 0.606)"""), +) + +entry( + index = 1460, + label = "O + CCC[CH]O <=> CCCCO + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.9499248255684792,B_g=-4.469475986386139,E_g=0.09715056960828374,L_g=0.22681905416279446,A_g=0.29505829452222354,K_g=-0.7496273711070937,S_h=2.3739177479555895,B_h=-8.507532484870948,E_h=0.7417397975087752,L_h=0.20547275832794032,A_h=0.751877821938584,K_h=-2.839240607503966,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.5379999999999999, MAE_g(kcal/mol): 0.431, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.2930000000000001, MAE_h(kcal/mol): 1.006)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.5379999999999999, MAE_g(kcal/mol): 0.431, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.2930000000000001, MAE_h(kcal/mol): 1.006)"""), +) + +entry( + index = 1461, + label = "O + CC[CH]CO <=> CCCCO + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5846480668285127,B_g=-1.5495710109677718,E_g=0.7794916599914329,L_g=0.14747416882060305,A_g=-1.9384665077502867,K_g=0.3380587654587807,S_h=0.2634346955416051,B_h=-5.514506183575977,E_h=1.0095361159974057,L_h=0.29392940387711103,A_h=-1.8609249152567815,K_h=-1.8254894777342248,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.46399999999999997, MAE_g(kcal/mol): 0.381, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.882, MAE_h(kcal/mol): 0.695)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.46399999999999997, MAE_g(kcal/mol): 0.381, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.882, MAE_h(kcal/mol): 0.695)"""), +) + +entry( + index = 1462, + label = "O + C[CH]CCO <=> CCCCO + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.062330890619424775,B_g=-3.4814547667744806,E_g=-0.2229045891985733,L_g=0.4016578254392734,A_g=-1.0938290609853825,K_g=-1.093968339701338,S_h=0.9396841747163874,B_h=-7.681338472282039,E_h=-0.021133712531553762,L_h=0.5002598258769875,A_h=-1.2247583844422265,K_h=-3.206115406248053,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.41600000000000004, MAE_g(kcal/mol): 0.33399999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.036, MAE_h(kcal/mol): 0.804)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.41600000000000004, MAE_g(kcal/mol): 0.33399999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.036, MAE_h(kcal/mol): 0.804)"""), +) + +entry( + index = 1463, + label = "O + [CH2]CCCO <=> CCCCO + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4207023572314957,B_g=-1.3372662650992806,E_g=-0.1806078423005278,L_g=0.27161548748930336,A_g=-1.0778559914029144,K_g=-0.3252377931321461,S_h=0.03808906358444445,B_h=-3.503907961878244,E_h=0.1666726402462497,L_h=0.25853061864822685,A_h=-0.9978073820222111,K_h=-1.7966148007790428,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.249, MAE_g(kcal/mol): 0.19899999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.564, MAE_h(kcal/mol): 0.462)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.249, MAE_g(kcal/mol): 0.19899999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.564, MAE_h(kcal/mol): 0.462)"""), +) + +entry( + index = 1464, + label = "OO + CCCC[O] <=> CCCCO + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-1.1941024060145617,B_g=-0.4540266226385173,E_g=-0.4704101979101172,L_g=0.4585641765951707,A_g=-0.4719495942443615,K_g=-0.8768181606093444,S_h=-0.7612461482012707,B_h=-2.630615751920192,E_h=-0.4135624904240959,L_h=0.6105319166200203,A_h=0.49527511393752977,K_h=-2.9490655402641948,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.203, MAE_g(kcal/mol): 0.161, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.395, MAE_h(kcal/mol): 0.302)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.203, MAE_g(kcal/mol): 0.161, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.395, MAE_h(kcal/mol): 0.302)"""), +) + +entry( + index = 1465, + label = "[O]O + CCCC[O] <=> CCCCO + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-1.38664423513485,B_g=-5.0845674483390155,E_g=0.0009309682592810709,L_g=0.8171702178867454,A_g=0.2923973380016013,K_g=-2.787714813059189,S_h=-1.0627772377860547,B_h=-8.082666427078259,E_h=0.14230619541278292,L_h=0.9490451705203398,A_h=1.4245793590858702,K_h=-5.082155727415367,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.5920000000000001, MAE_g(kcal/mol): 0.466, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.216, MAE_h(kcal/mol): 0.973)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.5920000000000001, MAE_g(kcal/mol): 0.466, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.216, MAE_h(kcal/mol): 0.973)"""), +) + +entry( + index = 1466, + label = "[O]O + CCC[CH]O <=> CCCCO + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.2642043937087272,B_g=-7.5349858636478135,E_g=0.28637170092184505,L_g=0.722577978376801,A_g=0.946215613448824,K_g=-2.716228179480378,S_h=0.8466386619994218,B_h=-12.420560679180184,E_h=0.46676695991907247,L_h=0.8757259222579044,A_h=2.314980859730237,K_h=-5.443371412016422,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.879, MAE_g(kcal/mol): 0.6990000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.7930000000000001, MAE_h(kcal/mol): 1.449)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.879, MAE_g(kcal/mol): 0.6990000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.7930000000000001, MAE_h(kcal/mol): 1.449)"""), +) + +entry( + index = 1467, + label = "[O]O + CC[CH]CO <=> CCCCO + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6409166680745088,B_g=-6.58009831751608,E_g=0.17870192302955867,L_g=0.728215101143629,A_g=0.8067902883186983,K_g=-2.6699656544069703,S_h=0.3408809920715619,B_h=-11.976672080971474,E_h=0.011171619111372853,L_h=1.0356692013858864,A_h=2.446995091079786,K_h=-5.647744601534188,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.753, MAE_g(kcal/mol): 0.593, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.6380000000000001, MAE_h(kcal/mol): 1.2830000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.753, MAE_g(kcal/mol): 0.593, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.6380000000000001, MAE_h(kcal/mol): 1.2830000000000001)"""), +) + +entry( + index = 1468, + label = "[O]O + C[CH]CCO <=> CCCCO + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.8987802149778963,B_g=-5.333172625860735,E_g=0.28053665576918574,L_g=0.6598439125269789,A_g=0.7629614755451429,K_g=-2.2068639238551464,S_h=-0.6013981650368374,B_h=-9.18728592332082,E_h=0.25012991293849374,L_h=0.9524318424556771,A_h=2.3169820749647543,K_h=-4.807065602485912,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.628, MAE_g(kcal/mol): 0.496, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.3030000000000002, MAE_h(kcal/mol): 0.996)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.628, MAE_g(kcal/mol): 0.496, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.3030000000000002, MAE_h(kcal/mol): 0.996)"""), +) + +entry( + index = 1469, + label = "[O]O + [CH2]CCCO <=> CCCCO + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.8630515591059598,B_g=-5.139164704993547,E_g=0.11763920177120178,L_g=0.6610607686769054,A_g=0.5048706844209859,K_g=-2.4093678463956154,S_h=-0.3518326974208999,B_h=-8.471781837622808,E_h=0.14032697155446883,L_h=0.8154035773317317,A_h=1.6678992758600164,K_h=-4.572666853991648,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.5920000000000001, MAE_g(kcal/mol): 0.479, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.2109999999999999, MAE_h(kcal/mol): 0.985)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.5920000000000001, MAE_g(kcal/mol): 0.479, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.2109999999999999, MAE_h(kcal/mol): 0.985)"""), +) + +entry( + index = 1470, + label = "[OH] + CCCC[O] <=> CCCCO + [O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3838594716319156,B_g=-2.8768971740230755,E_g=0.1449671519334052,L_g=0.37946119639121767,A_g=0.6436875814761484,K_g=-0.6430425011075128,S_h=0.09761238850855702,B_h=-5.56230810498363,E_h=0.25301078322115095,L_h=0.5658601010919978,A_h=1.7416143688941144,K_h=-2.6022028938652837,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.342, MAE_g(kcal/mol): 0.264, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.779, MAE_h(kcal/mol): 0.584)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.342, MAE_g(kcal/mol): 0.264, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.779, MAE_h(kcal/mol): 0.584)"""), +) + +entry( + index = 1471, + label = "[OH] + CCC[CH]O <=> CCCCO + [O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.9469559897810083,B_g=-4.34757045763146,E_g=0.22871031251629462,L_g=0.19030603920626682,A_g=1.169560030171467,K_g=-2.0583048471418373,S_h=2.099736599909212,B_h=-7.832800410654207,E_h=0.4178874610774489,L_h=0.30330506059853224,A_h=2.6362455442282857,K_h=-4.163473316973312,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.575, MAE_g(kcal/mol): 0.43, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.22, MAE_h(kcal/mol): 0.9059999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.575, MAE_g(kcal/mol): 0.43, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.22, MAE_h(kcal/mol): 0.9059999999999999)"""), +) + +entry( + index = 1472, + label = "[OH] + CC[CH]CO <=> CCCCO + [O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.1510367717655684,B_g=-4.597348508550698,E_g=0.08695390150859893,L_g=0.47494775186677063,A_g=0.35063783264717696,K_g=-1.2216722613150037,S_h=1.0381395659794115,B_h=-9.680794396703336,E_h=-0.05539627665659097,L_h=0.749649362483297,A_h=1.584317385369286,K_h=-3.8591933053630916,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.522, MAE_g(kcal/mol): 0.40399999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.29, MAE_h(kcal/mol): 1.008)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.522, MAE_g(kcal/mol): 0.40399999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.29, MAE_h(kcal/mol): 1.008)"""), +) + +entry( + index = 1473, + label = "[OH] + C[CH]CCO <=> CCCCO + [O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.32069290871675826,B_g=-3.338444847323186,E_g=0.3318132146169896,L_g=0.34372521006054657,A_g=0.3845925175053652,K_g=-0.5556707634510474,S_h=0.2294653497659478,B_h=-7.043463944582345,E_h=0.32817730708467924,L_h=0.5984953033779767,A_h=1.7480211898280644,K_h=-2.7957050130797905,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.382, MAE_g(kcal/mol): 0.29600000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.935, MAE_h(kcal/mol): 0.7120000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.382, MAE_g(kcal/mol): 0.29600000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.935, MAE_h(kcal/mol): 0.7120000000000001)"""), +) + +entry( + index = 1474, + label = "[OH] + [CH2]CCCO <=> CCCCO + [O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3143593923701531,B_g=-3.0422649926145846,E_g=0.08269490498385638,L_g=0.3883017296250206,A_g=0.12855425482686725,K_g=-0.8580301948728297,S_h=0.24098883089657644,B_h=-5.916963029017311,E_h=0.1988093713382829,L_h=0.5415742913046104,A_h=1.0141982877525457,K_h=-2.724768163906067,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.34600000000000003, MAE_g(kcal/mol): 0.278, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8079999999999999, MAE_h(kcal/mol): 0.632)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.34600000000000003, MAE_g(kcal/mol): 0.278, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8079999999999999, MAE_h(kcal/mol): 0.632)"""), +) + +entry( + index = 1475, + label = "CCCCOO + [CH]=O <=> CCCCO[O] + C=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.09380788042535328,B_g=-2.966556014804704,E_g=0.0037825167070002575,L_g=0.29191352772512447,A_g=0.9127227474909089,K_g=-0.2447786780623112,S_h=0.7948049882877962,B_h=-5.848342604803688,E_h=0.03766389697784364,L_h=0.4662611582663922,A_h=1.7391366738418546,K_h=-1.921701748624493,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.35200000000000004, MAE_g(kcal/mol): 0.254, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.77, MAE_h(kcal/mol): 0.5920000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.35200000000000004, MAE_g(kcal/mol): 0.254, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.77, MAE_h(kcal/mol): 0.5920000000000001)"""), +) + +entry( + index = 1476, + label = "CCCCOO + C[C]=O <=> CCCCO[O] + CC=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.035538063944839625,B_g=-2.953581102844644,E_g=-0.06925084366478959,L_g=0.32881505699458047,A_g=1.0624766889779405,K_g=-0.5647458713643543,S_h=0.674988640272449,B_h=-5.856098230144785,E_h=-0.061627166580913106,L_h=0.5006703315661193,A_h=2.034840048732714,K_h=-2.1901138256468213,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.34700000000000003, MAE_g(kcal/mol): 0.253, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.785, MAE_h(kcal/mol): 0.603)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.34700000000000003, MAE_g(kcal/mol): 0.253, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.785, MAE_h(kcal/mol): 0.603)"""), +) + +entry( + index = 1477, + label = "CCCCOO + CC[C]=O <=> CCCCO[O] + CCC=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.14546562312735098,B_g=-3.1272103484299314,E_g=-0.11887804929733173,L_g=0.35255108237688054,A_g=0.935527804613928,K_g=-1.0828187119661685,S_h=0.5380336797358486,B_h=-6.003909600067176,E_h=-0.049194708567206834,L_h=0.5068718996555035,A_h=1.8350410654652738,K_h=-2.778001955235981,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.32899999999999996, MAE_g(kcal/mol): 0.245, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.754, MAE_h(kcal/mol): 0.583)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.32899999999999996, MAE_g(kcal/mol): 0.245, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.754, MAE_h(kcal/mol): 0.583)"""), +) + +entry( + index = 1478, + label = "CCCCOO + [O][O] <=> CCCCO[O] + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.06518976952587846,B_g=-2.7119325306619637,E_g=-0.12557808858066163,L_g=0.34843869502682795,A_g=0.49065692493479685,K_g=-0.21470913633340605,S_h=0.5419041619476628,B_h=-5.093701199922199,E_h=0.07909564974521854,L_h=0.632537953740979,A_h=0.9720114977355176,K_h=-2.2514037911259477,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.319, MAE_g(kcal/mol): 0.233, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7559999999999999, MAE_h(kcal/mol): 0.6)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.319, MAE_g(kcal/mol): 0.233, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7559999999999999, MAE_h(kcal/mol): 0.6)"""), +) + +entry( + index = 1479, + label = "CCCOO + [CH]=O <=> CCCO[O] + C=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.03051669971170944,B_g=-2.91920858183859,E_g=-0.015958408664999146,L_g=0.30856099951116633,A_g=0.914584684009471,K_g=-0.2360774235444637,S_h=0.7206647286470974,B_h=-5.79785773549921,E_h=0.004786789553626294,L_h=0.5114314449883604,A_h=1.744253334038533,K_h=-1.9985689389144248,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.34700000000000003, MAE_g(kcal/mol): 0.254, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.76, MAE_h(kcal/mol): 0.583)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.34700000000000003, MAE_g(kcal/mol): 0.254, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.76, MAE_h(kcal/mol): 0.583)"""), +) + +entry( + index = 1480, + label = "CCCOO + C[C]=O <=> CCCO[O] + CC=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.11015480340328075,B_g=-3.0565080739357113,E_g=-0.18048322450204132,L_g=0.3724899301347113,A_g=0.9459590473931166,K_g=-0.889536506513696,S_h=0.5329903241265149,B_h=-5.8674897630181935,E_h=-0.10249447402573177,L_h=0.5581337975858384,A_h=1.7617584694965112,K_h=-2.71176393011107,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.35100000000000003, MAE_g(kcal/mol): 0.261, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.763, MAE_h(kcal/mol): 0.586)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.35100000000000003, MAE_g(kcal/mol): 0.261, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.763, MAE_h(kcal/mol): 0.586)"""), +) + +entry( + index = 1481, + label = "CCCOO + CC[C]=O <=> CCCO[O] + CCC=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.10316154577057096,B_g=-3.092090120632958,E_g=-0.1705138006231259,L_g=0.3626744458892204,A_g=1.0326783742222116,K_g=-0.9760579109569597,S_h=0.5355120019311818,B_h=-5.915790155619791,E_h=-0.09796425052781287,L_h=0.5579138838238034,A_h=1.8773158209871157,K_h=-2.77839046954891,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.353, MAE_g(kcal/mol): 0.264, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.764, MAE_h(kcal/mol): 0.5870000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.353, MAE_g(kcal/mol): 0.264, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.764, MAE_h(kcal/mol): 0.5870000000000001)"""), +) + +entry( + index = 1482, + label = "CCCOO + [O][O] <=> CCCO[O] + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.037114112572756396,B_g=-2.662092741726121,E_g=-0.1156453169954187,L_g=0.34824077264099657,A_g=0.40565292544957404,K_g=-0.20207875593386837,S_h=0.5139457923342927,B_h=-5.055135656520012,E_h=0.07878777047836968,L_h=0.6328311720903589,A_h=0.9240629671531753,K_h=-2.2549590636121786,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.308, MAE_g(kcal/mol): 0.22899999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.759, MAE_h(kcal/mol): 0.606)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.308, MAE_g(kcal/mol): 0.22899999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.759, MAE_h(kcal/mol): 0.606)"""), +) + +entry( + index = 1483, + label = "CC + C[CH]O <=> CCO + C[CH2]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.5506420687591828,B_g=-1.6743354186289043,E_g=-0.04135844818002995,L_g=0.0633864766771923,A_g=0.449327798589705,K_g=-0.06400223521089,S_h=1.158417732895032,B_h=-2.403298226563452,E_h=0.22593939911465488,L_h=0.028654763193147297,A_h=0.6908810748088375,K_h=-1.2960690870114098,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.264, MAE_g(kcal/mol): 0.20800000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.503, MAE_h(kcal/mol): 0.385)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.264, MAE_g(kcal/mol): 0.20800000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.503, MAE_h(kcal/mol): 0.385)"""), +) + +entry( + index = 1484, + label = "CC + [CH2]CO <=> CCO + C[CH2]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.07614880533395091,B_g=0.2944571969059948,E_g=-0.09252505014681636,L_g=0.04359423809405141,A_g=-0.007044570843851253,K_g=0.38913007146201867,S_h=-0.04647510837670858,B_h=0.5254692734649213,E_h=0.1363392020029027,L_h=0.07515186294605937,A_h=0.051884986922767086,K_h=-0.6885719803074711,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08900000000000001, MAE_g(kcal/mol): 0.068, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.203, MAE_h(kcal/mol): 0.134)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08900000000000001, MAE_g(kcal/mol): 0.068, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.203, MAE_h(kcal/mol): 0.134)"""), +) + +entry( + index = 1485, + label = "C + C[CH]O <=> CCO + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.056202627117385606,B_g=-0.3995393228650039,E_g=-0.005358565334917031,L_g=0.07159659045982851,A_g=0.3920989072494898,K_g=0.26691666344049103,S_h=0.023919286850662476,B_h=-0.559871116305914,E_h=0.1430099194512946,L_h=0.14674112294715339,A_h=0.7683420322562634,K_h=-0.9748630461832367,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.085, MAE_g(kcal/mol): 0.066, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.253, MAE_h(kcal/mol): 0.16699999999999998)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.085, MAE_g(kcal/mol): 0.066, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.253, MAE_h(kcal/mol): 0.16699999999999998)"""), +) + +entry( + index = 1486, + label = "C + [CH2]CO <=> CCO + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.06408287025696947,B_g=-1.592219619885073,E_g=-0.03222469659684715,L_g=0.16589561162039304,A_g=0.4634242707361419,K_g=0.2801774632911954,S_h=0.6721004395310572,B_h=-3.7046452438636996,E_h=-0.05752944014832949,L_h=0.3754294440872445,A_h=1.082012361505374,K_h=-1.4582701474296165,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.23399999999999999, MAE_g(kcal/mol): 0.172, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.515, MAE_h(kcal/mol): 0.395)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.23399999999999999, MAE_g(kcal/mol): 0.172, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.515, MAE_h(kcal/mol): 0.395)"""), +) + +entry( + index = 1487, + label = "[H][H] + C[CH]O <=> CCO + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.07120074568816569,B_g=0.04910674306239287,E_g=-0.033984006693126345,L_g=0.07839192570670689,A_g=0.005541826803279445,K_g=1.2024664594306225,S_h=0.09539858997073905,B_h=0.1976731502344359,E_h=0.3295700942442336,L_h=0.09668142024927595,A_h=-0.018846609406390817,K_h=0.16314668959495682,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.061, MAE_g(kcal/mol): 0.046, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.29600000000000004, MAE_h(kcal/mol): 0.187)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.061, MAE_g(kcal/mol): 0.046, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.29600000000000004, MAE_h(kcal/mol): 0.187)"""), +) + +entry( + index = 1488, + label = "[H][H] + [CH2]CO <=> CCO + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.22582211177490294,B_g=-0.7799681398091752,E_g=-0.17462618797317853,L_g=0.11904664984822513,A_g=0.1113789900119417,K_g=0.9901323917271933,S_h=0.7996724128875019,B_h=-1.386556269630036,E_h=-0.010299294521967754,L_h=0.11412791203737793,A_h=-0.046423795165567106,K_h=-0.17793222486243654,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.12, MAE_g(kcal/mol): 0.09, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.27699999999999997, MAE_h(kcal/mol): 0.21600000000000003)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.12, MAE_g(kcal/mol): 0.09, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.27699999999999997, MAE_h(kcal/mol): 0.21600000000000003)"""), +) + +entry( + index = 1489, + label = "O + C[CH]O <=> CCO + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.125893298306245,B_g=-3.535040420123651,E_g=0.11972105205179882,L_g=0.3240502588171577,A_g=0.5831893055403478,K_g=-0.7801953840299446,S_h=1.1211056979364444,B_h=-7.068482800243181,E_h=0.5808875414977158,L_h=0.36569459488783296,A_h=1.0155324312422243,K_h=-2.776242645139702,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.39799999999999996, MAE_g(kcal/mol): 0.29600000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.958, MAE_h(kcal/mol): 0.738)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.39799999999999996, MAE_g(kcal/mol): 0.29600000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.958, MAE_h(kcal/mol): 0.738)"""), +) + +entry( + index = 1490, + label = "O + [CH2]CO <=> CCO + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6046382277974849,B_g=-3.0750541345339877,E_g=0.2909678985483744,L_g=0.3691179191168429,A_g=-1.4210020952234357,K_g=-0.5220166274009734,S_h=0.37124375214984695,B_h=-7.58162224211668,E_h=0.34280890271873454,L_h=0.5460971843437948,A_h=-0.9262401133973206,K_h=-2.8236120694820195,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.505, MAE_g(kcal/mol): 0.40299999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.109, MAE_h(kcal/mol): 0.885)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.505, MAE_g(kcal/mol): 0.40299999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.109, MAE_h(kcal/mol): 0.885)"""), +) + +entry( + index = 1491, + label = "[O]O + C[CH]O <=> CCO + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4375697427795724,B_g=-7.3692002089084365,E_g=0.27531736915022414,L_g=0.7713401898786726,A_g=0.7155260770742152,K_g=-2.71737173104296,S_h=0.5816352482886344,B_h=-12.27214088118283,E_h=0.44584583069081907,L_h=0.9628924070698038,A_h=2.175628839187456,K_h=-5.575568904834334,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.862, MAE_g(kcal/mol): 0.6779999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.7830000000000001, MAE_h(kcal/mol): 1.4380000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.862, MAE_g(kcal/mol): 0.6779999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.7830000000000001, MAE_h(kcal/mol): 1.4380000000000002)"""), +) + +entry( + index = 1492, + label = "[O]O + [CH2]CO <=> CCO + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6374200392581538,B_g=-6.682035676677988,E_g=0.2691231315195745,L_g=0.7205767631422834,A_g=0.9716083225051202,K_g=-2.1966159425443195,S_h=0.4103224276634484,B_h=-12.224544212619746,E_h=0.10333014632146438,L_h=1.0353833134952408,A_h=2.753408266181745,K_h=-5.0211223279919475,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.7709999999999999, MAE_g(kcal/mol): 0.605, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.673, MAE_h(kcal/mol): 1.31)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.7709999999999999, MAE_g(kcal/mol): 0.605, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.673, MAE_h(kcal/mol): 1.31)"""), +) + +entry( + index = 1493, + label = "[OH] + C[CH]O <=> CCO + [O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.036886868351987,B_g=-2.1124769371897676,E_g=0.27521474272794116,L_g=0.2044098418114383,A_g=0.754076959558933,K_g=-0.014360368660878883,S_h=0.6128996547912625,B_h=-4.918657175801154,E_h=0.3506964763170529,L_h=0.3693891460900193,A_h=1.8861343628447154,K_h=-1.930293046261323,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.266, MAE_g(kcal/mol): 0.20199999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6609999999999999, MAE_h(kcal/mol): 0.499)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.266, MAE_g(kcal/mol): 0.20199999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6609999999999999, MAE_h(kcal/mol): 0.499)"""), +) + +entry( + index = 1494, + label = "[OH] + [CH2]CO <=> CCO + [O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.24005053217856087,B_g=-4.636859681129635,E_g=0.17498538045116885,L_g=0.48342176216384874,A_g=0.5294423820990185,K_g=-0.9844366252904894,S_h=0.94488880041788,B_h=-9.795508745439474,E_h=0.03658631954387264,L_h=0.780144070818803,A_h=1.9044385183047532,K_h=-3.613564294087579,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.524, MAE_g(kcal/mol): 0.402, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.2930000000000001, MAE_h(kcal/mol): 1.003)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.524, MAE_g(kcal/mol): 0.402, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.2930000000000001, MAE_h(kcal/mol): 1.003)"""), +) + +entry( + index = 1495, + label = "CCOO + [CH]=O <=> CCO[O] + C=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.08817808811725987,B_g=-2.7410197909204457,E_g=-0.04485507699638483,L_g=0.3371204667407651,A_g=0.7361173356594163,K_g=-0.3690885972819049,S_h=0.5253959688775763,B_h=-5.504617394743141,E_h=0.001568718169182277,L_h=0.5078321897497224,A_h=1.628124206766638,K_h=-2.0725625893804334,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.331, MAE_g(kcal/mol): 0.23800000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7509999999999999, MAE_h(kcal/mol): 0.574)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.331, MAE_g(kcal/mol): 0.23800000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7509999999999999, MAE_h(kcal/mol): 0.574)"""), +) + +entry( + index = 1496, + label = "CCOO + C[CH]C <=> CCO[O] + CCC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.15503920223460355,B_g=-2.6907694962954714,E_g=0.18829749351301472,L_g=0.2410254831902489,A_g=0.5270453220928382,K_g=-0.5290172154924178,S_h=0.47507236966525707,B_h=-5.5619269211294355,E_h=0.2092259532000026,L_h=0.42342928788072837,A_h=1.4758705788511433,K_h=-2.3688524009700527,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.368, MAE_g(kcal/mol): 0.28800000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.782, MAE_h(kcal/mol): 0.624)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.368, MAE_g(kcal/mol): 0.28800000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.782, MAE_h(kcal/mol): 0.624)"""), +) + +entry( + index = 1497, + label = "CCOO + [CH2]CC <=> CCO[O] + CCC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3101663699740211,B_g=-2.5540637713558443,E_g=0.09940835089850868,L_g=0.29312305341631645,A_g=0.3313660566341853,K_g=-0.656625841142535,S_h=0.2435471609949158,B_h=-5.280473958018438,E_h=0.175725756783353,L_h=0.47650180911848394,A_h=1.2454962522021176,K_h=-2.5756812941638745,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.376, MAE_g(kcal/mol): 0.294, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.772, MAE_h(kcal/mol): 0.6)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.376, MAE_g(kcal/mol): 0.294, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.772, MAE_h(kcal/mol): 0.6)"""), +) + +entry( + index = 1498, + label = "CCOO + [O][O] <=> CCO[O] + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.12212544251671373,B_g=-2.4520017943954473,E_g=-0.16916499621597852,L_g=0.38462916979903783,A_g=0.23474328005478534,K_g=-0.32672587625524896,S_h=0.2923093724967873,B_h=-4.7369131123967785,E_h=0.03322163898473869,L_h=0.64563015304079,A_h=0.8318018135208008,K_h=-2.3399264108037285,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.297, MAE_g(kcal/mol): 0.21899999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7440000000000001, MAE_h(kcal/mol): 0.586)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.297, MAE_g(kcal/mol): 0.21899999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7440000000000001, MAE_h(kcal/mol): 0.586)"""), +) + +entry( + index = 1499, + label = "CC(C)OO + [CH2]O <=> CO + CC(C)O[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.12052007205385896,B_g=-4.61829895961389,E_g=0.2929324614892195,L_g=0.46728742248922167,A_g=-0.29595261048783217,K_g=-1.4866097008971804,S_h=0.934347600757674,B_h=-8.5563753314189,E_h=0.4729025538798461,L_h=0.5833285842563032,A_h=1.0723068341409003,K_h=-3.786958964993362,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.67, MAE_g(kcal/mol): 0.5670000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.357, MAE_h(kcal/mol): 1.141)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.67, MAE_g(kcal/mol): 0.5670000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.357, MAE_h(kcal/mol): 1.141)"""), +) + +entry( + index = 1500, + label = "CCOO + [CH2]O <=> CO + CCO[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.11018412523821873,B_g=-4.456149212406824,E_g=0.8149564193489275,L_g=0.30178765564049137,A_g=-0.29068934111646355,K_g=-1.1006317266909953,S_h=0.9734189458125411,B_h=-8.276894261707481,E_h=0.9639626540450403,L_h=0.3942760534936353,A_h=1.049391820136864,K_h=-3.277015603128105,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.725, MAE_g(kcal/mol): 0.586, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.4080000000000001, MAE_h(kcal/mol): 1.1420000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.725, MAE_g(kcal/mol): 0.586, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.4080000000000001, MAE_h(kcal/mol): 1.1420000000000001)"""), +) + +entry( + index = 1501, + label = "COO + [CH2]O <=> CO + CO[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.0631519019976884,B_g=-4.76565584109474,E_g=0.13961591705722265,L_g=0.4565189786082461,A_g=0.45580792411099996,K_g=-1.4930898264184755,S_h=1.0873782572990256,B_h=-8.512612492773954,E_h=0.2738659383207938,L_h=0.5589621394228365,A_h=1.7110023732188564,K_h=-3.7175321903189444,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.59, MAE_g(kcal/mol): 0.462, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.2919999999999998, MAE_h(kcal/mol): 1.044)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.59, MAE_g(kcal/mol): 0.462, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.2919999999999998, MAE_h(kcal/mol): 1.044)"""), +) + +entry( + index = 1502, + label = "C + [CH2]O <=> CO + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.11716272195345952,B_g=-0.606632112573268,E_g=0.011310897827328288,L_g=0.1052653874273715,A_g=0.3939315219331139,K_g=0.3897018472433094,S_h=0.017798353807357798,B_h=-0.8805347031877343,E_h=0.12166362361644044,L_h=0.1506629183701091,A_h=0.7449871907281571,K_h=-0.7379792721779783,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.115, MAE_g(kcal/mol): 0.09300000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.217, MAE_h(kcal/mol): 0.162)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.115, MAE_g(kcal/mol): 0.09300000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.217, MAE_h(kcal/mol): 0.162)"""), +) + +entry( + index = 1503, + label = "C=O + [CH2]O <=> CO + [CH]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5206751534525605,B_g=-3.325323326188437,E_g=-0.1827703276272043,L_g=0.519898124826704,A_g=0.5926529277665828,K_g=-1.3597561124967166,S_h=0.05651783684296896,B_h=-5.682615593734188,E_h=-0.12775523482480713,L_h=0.5850219202239719,A_h=1.6222598397790406,K_h=-3.143161426636196,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.387, MAE_g(kcal/mol): 0.301, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8540000000000001, MAE_h(kcal/mol): 0.7020000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.387, MAE_g(kcal/mol): 0.301, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8540000000000001, MAE_h(kcal/mol): 0.7020000000000001)"""), +) + +entry( + index = 1504, + label = "[H][H] + C[O] <=> CO + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4125435566600009,B_g=-0.2743717399734741,E_g=-0.16247228739138314,L_g=0.20083257794900394,A_g=0.21589667064839452,K_g=0.7328699424400342,S_h=-0.2715201915257549,B_h=-0.43440298460626986,E_h=-0.04684163131343341,L_h=0.1939566076560461,A_h=0.5414130212124515,K_h=-0.3438424974002986,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.054000000000000006, MAE_g(kcal/mol): 0.042, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.086, MAE_h(kcal/mol): 0.069)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.054000000000000006, MAE_g(kcal/mol): 0.042, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.086, MAE_h(kcal/mol): 0.069)"""), +) + +entry( + index = 1505, + label = "[H][H] + [CH2]O <=> CO + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.014074480770233513,B_g=-0.10114566961858439,E_g=-0.030502038794240446,L_g=0.10749384688265848,A_g=0.1067388096330053,K_g=1.3040006433621352,S_h=0.051459820316166284,B_h=-0.05361497518410829,E_h=0.26075907810351384,L_h=0.12683892748299505,A_h=0.19732861867391455,K_h=0.3318498669106621,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.063, MAE_g(kcal/mol): 0.045, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.22699999999999998, MAE_h(kcal/mol): 0.15)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.063, MAE_g(kcal/mol): 0.045, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.22699999999999998, MAE_h(kcal/mol): 0.15)"""), +) + +entry( + index = 1506, + label = "O + C[O] <=> CO + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.8946751580865782,B_g=-2.033139382306311,E_g=-0.5185933031719635,L_g=0.5156684501368994,A_g=-1.2721424697020127,K_g=-1.099297583201317,S_h=-0.4846166269375717,B_h=-4.286471084079431,E_h=-0.34675268951789373,L_h=0.5334814648617262,A_h=-1.3463780253062603,K_h=-2.8846161470705,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.316, MAE_g(kcal/mol): 0.268, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.664, MAE_h(kcal/mol): 0.555)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.316, MAE_g(kcal/mol): 0.268, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.664, MAE_h(kcal/mol): 0.555)"""), +) + +entry( + index = 1507, + label = "O + [CH2]O <=> CO + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.20665296218419427,B_g=-2.861657150314057,E_g=0.15264947268715767,L_g=0.3363141162799705,A_g=0.638116432837931,K_g=-0.4710992610311599,S_h=0.6312697843799111,B_h=-6.206376870313973,E_h=0.5234900496066073,L_h=0.4044800520520547,A_h=1.2440668127488907,K_h=-2.3128696876147017,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.326, MAE_g(kcal/mol): 0.226, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8190000000000001, MAE_h(kcal/mol): 0.63)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.326, MAE_g(kcal/mol): 0.226, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8190000000000001, MAE_h(kcal/mol): 0.63)"""), +) + +entry( + index = 1508, + label = "OO + [CH2]O <=> CO + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.38472446576258623,B_g=-3.7010166667901236,E_g=1.5463162872896556,L_g=0.11074857056077496,A_g=-0.48217558417898426,K_g=-0.4919397552133338,S_h=0.7117362299084805,B_h=-7.216294170165572,E_h=1.6835278138819632,L_h=0.17376119384250793,A_h=0.7930090258978446,K_h=-2.6117691425138014,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.8029999999999999, MAE_g(kcal/mol): 0.5489999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.369, MAE_h(kcal/mol): 1.051)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.8029999999999999, MAE_g(kcal/mol): 0.5489999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.369, MAE_h(kcal/mol): 1.051)"""), +) + +entry( + index = 1509, + label = "[O]O + [CH2]O <=> CO + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6380064759569135,B_g=-7.746916756120845,E_g=0.3088322264843427,L_g=0.8413167489581773,A_g=0.8590198068019868,K_g=-2.831235746565896,S_h=0.38770063200879185,B_h=-13.097609178357024,E_h=0.3801209376773223,L_h=1.0508285900488252,A_h=2.6141735329787164,K_h=-5.695194660922584,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.92, MAE_g(kcal/mol): 0.721, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.919, MAE_h(kcal/mol): 1.5490000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.92, MAE_g(kcal/mol): 0.721, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.919, MAE_h(kcal/mol): 1.5490000000000002)"""), +) + +entry( + index = 1510, + label = "[OH] + [CH2]O <=> CO + [O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.07784214130161964,B_g=-2.066514960924474,E_g=0.2888787178090429,L_g=0.20786981833412072,A_g=0.8468365843852532,K_g=0.2700760911550591,S_h=0.6177597489322338,B_h=-4.933765251252952,E_h=0.29747734590460745,L_h=0.36944045930116076,A_h=2.0694984576294138,K_h=-1.5499302034457623,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.266, MAE_g(kcal/mol): 0.20199999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.68, MAE_h(kcal/mol): 0.518)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.266, MAE_g(kcal/mol): 0.20199999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.68, MAE_h(kcal/mol): 0.518)"""), +) + +entry( + index = 1511, + label = "COCOO + [CH2]OC <=> COC + COCO[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-1.0805609306759436,B_g=-1.2598272990280586,E_g=0.4408684492100958,L_g=0.3458437126348161,A_g=-0.12816574051393895,K_g=-0.6655323485049484,S_h=-0.85496606312181,B_h=-3.7470592781014966,E_h=0.3754587659221824,L_h=0.5894495172996079,A_h=1.1071265131297594,K_h=-2.560668514675626,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.5329999999999999, MAE_g(kcal/mol): 0.406, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7659999999999999, MAE_h(kcal/mol): 0.5920000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.5329999999999999, MAE_g(kcal/mol): 0.406, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7659999999999999, MAE_h(kcal/mol): 0.5920000000000001)"""), +) + +entry( + index = 1512, + label = "COO + [CH2]OC <=> COC + CO[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3306330107607356,B_g=-2.757659932247753,E_g=0.35150282677784755,L_g=0.2426675059467762,A_g=0.4059094915052815,K_g=-0.5822216849873942,S_h=0.33780952986180784,B_h=-5.706087722602047,E_h=0.309352689054492,L_h=0.407940028574737,A_h=1.6160802630658597,K_h=-2.5410375461846435,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.38, MAE_g(kcal/mol): 0.305, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8240000000000001, MAE_h(kcal/mol): 0.66)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.38, MAE_g(kcal/mol): 0.305, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8240000000000001, MAE_h(kcal/mol): 0.66)"""), +) + +entry( + index = 1513, + label = "CO + [CH2]OC <=> COC + C[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.2576363026826183,B_g=-2.0721007704801604,E_g=-0.006626734695984947,L_g=0.31165445309712386,A_g=0.404751279025231,K_g=-0.43290024056569804,S_h=0.20204210364019587,B_h=-4.368410951813634,E_h=0.23712567914349678,L_h=0.47606198159441415,A_h=1.121200993899993,K_h=-2.248251693870114,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.239, MAE_g(kcal/mol): 0.179, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.597, MAE_h(kcal/mol): 0.43799999999999994)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.239, MAE_g(kcal/mol): 0.179, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.597, MAE_h(kcal/mol): 0.43799999999999994)"""), +) + +entry( + index = 1514, + label = "C + [CH2]OC <=> COC + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.07153061633121804,B_g=-0.13924206366176334,E_g=-0.17128349879024807,L_g=0.09270831161517878,A_g=0.3804801301553126,K_g=0.4914192926431845,S_h=0.06461066328585323,B_h=-0.20144833648270166,E_h=-0.04768463406790052,L_h=0.1404442588942208,A_h=0.5365382661540112,K_h=-0.5625394032852707,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.062, MAE_g(kcal/mol): 0.043, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.142, MAE_h(kcal/mol): 0.096)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.062, MAE_g(kcal/mol): 0.043, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.142, MAE_h(kcal/mol): 0.096)"""), +) + +entry( + index = 1515, + label = "[H][H] + [CH2]OC <=> COC + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.008965151032289368,B_g=0.028801372367837228,E_g=-0.07864849176241427,L_g=0.09076574005053717,A_g=0.1048402208207707,K_g=1.3562155009279544,S_h=0.11411325111990892,B_h=0.09795692006907836,E_h=0.19688146069111032,L_h=0.10186405457456506,A_h=0.14739353377452358,K_h=0.42253497191511985,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.04, MAE_g(kcal/mol): 0.031, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.18600000000000003, MAE_h(kcal/mol): 0.121)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.04, MAE_g(kcal/mol): 0.031, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.18600000000000003, MAE_h(kcal/mol): 0.121)"""), +) + +entry( + index = 1516, + label = "O + [CH2]OC <=> COC + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.18697068048207086,B_g=-2.4952588313877118,E_g=0.11129102450712773,L_g=0.26962160271352026,A_g=0.38569208631553975,K_g=-0.12444186747681465,S_h=0.4430455954542413,B_h=-5.5227236278173475,E_h=0.4722794648874139,L_h=0.34516197997250797,A_h=0.8515134170578621,K_h=-1.8196251107466275,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.313, MAE_g(kcal/mol): 0.221, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.738, MAE_h(kcal/mol): 0.557)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.313, MAE_g(kcal/mol): 0.221, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.738, MAE_h(kcal/mol): 0.557)"""), +) + +entry( + index = 1517, + label = "O=CO + [CH2]OC <=> COC + [O]C=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4299973789068373,B_g=-3.574507609950181,E_g=-0.034174598620223255,L_g=0.47831243242590454,A_g=0.7171461084545391,K_g=-1.155375592520216,S_h=0.034460486510868624,B_h=-6.436238064851582,E_h=0.0520975702260675,L_h=0.6794602201004919,A_h=1.6420960611145883,K_h=-3.1374216774470853,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.434, MAE_g(kcal/mol): 0.331, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.922, MAE_h(kcal/mol): 0.708)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.434, MAE_g(kcal/mol): 0.331, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.922, MAE_h(kcal/mol): 0.708)"""), +) + +entry( + index = 1518, + label = "O=COO + [CH2]OC <=> COC + [O]OC=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.036498354039058684,B_g=-0.02243853418629416,E_g=0.49138264034951207,L_g=-0.1319995704320807,A_g=-0.31572285769476954,K_g=0.9975508159665039,S_h=0.2732135274934236,B_h=-0.691035014442262,E_h=0.5671649227467381,L_h=-0.0861402205890698,A_h=0.12335695958410915,K_h=-0.04282453992692927,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.408, MAE_g(kcal/mol): 0.303, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.45899999999999996, MAE_h(kcal/mol): 0.35)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.408, MAE_g(kcal/mol): 0.303, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.45899999999999996, MAE_h(kcal/mol): 0.35)"""), +) + +entry( + index = 1519, + label = "OO + [CH2]OC <=> COC + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.49682184073050856,B_g=-2.3671370736261803,E_g=0.04808047883956334,L_g=0.29587197544175264,A_g=0.34372521006054657,K_g=-0.26792093628711705,S_h=0.1499591943315974,B_h=-5.257353691169836,E_h=-0.035090905962035325,L_h=0.4452740549095283,A_h=1.5029712847925767,K_h=-2.1231940678596017,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.358, MAE_g(kcal/mol): 0.28300000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.769, MAE_h(kcal/mol): 0.603)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.358, MAE_g(kcal/mol): 0.28300000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.769, MAE_h(kcal/mol): 0.603)"""), +) + +entry( + index = 1520, + label = "[O]O + [CH2]OC <=> COC + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6839977740571453,B_g=-4.846906645707901,E_g=0.23433277436565347,L_g=0.5879541037177706,A_g=0.6872011845241204,K_g=-1.7726295397997696,S_h=-0.2663375572004658,B_h=-7.9787791658929725,E_h=0.3426622935440446,L_h=0.7761929535609094,A_h=1.8949235828673767,K_h=-4.034244659942871,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.586, MAE_g(kcal/mol): 0.462, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.158, MAE_h(kcal/mol): 0.909)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.586, MAE_g(kcal/mol): 0.462, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.158, MAE_h(kcal/mol): 0.909)"""), +) + +entry( + index = 1521, + label = "[OH] + [CH2]OC <=> COC + [O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.08611089875413182,B_g=-2.84136644053697,E_g=0.29186221451398303,L_g=0.2645635861867176,A_g=0.8222282344135482,K_g=-0.07411826826449534,S_h=0.5446237621381611,B_h=-5.794258480260573,E_h=0.31284198741211233,L_h=0.4533888727286161,A_h=2.0435559641680303,K_h=-1.9711090404950002,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.358, MAE_g(kcal/mol): 0.28, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8029999999999999, MAE_h(kcal/mol): 0.63)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.358, MAE_g(kcal/mol): 0.28, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8029999999999999, MAE_h(kcal/mol): 0.63)"""), +) + +entry( + index = 1522, + label = "COO + CO[C]=O <=> COC=O + CO[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3045585690421312,B_g=-2.89459290140815,E_g=-0.05954531630031606,L_g=0.3954415964324203,A_g=0.47509436104146063,K_g=-0.8195526169754568,S_h=0.23804931694404333,B_h=-5.619214456139527,E_h=0.03995833056174109,L_h=0.6009143547603606,A_h=1.4326355332350817,K_h=-2.7295256316247554,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.311, MAE_g(kcal/mol): 0.237, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7440000000000001, MAE_h(kcal/mol): 0.556)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.311, MAE_g(kcal/mol): 0.237, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7440000000000001, MAE_h(kcal/mol): 0.556)"""), +) + +entry( + index = 1523, + label = "CO + CO[C]=O <=> COC=O + C[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.0939471591413087,B_g=-2.272002380169883,E_g=-0.12084261223817681,L_g=0.3212720149567834,A_g=-0.0219107411574104,K_g=-0.39516303900050936,S_h=0.5178749182159829,B_h=-4.690364699432726,E_h=0.05171638637187367,L_h=0.4846972619836512,A_h=0.22230349158234455,K_h=-2.106304690935321,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.245, MAE_g(kcal/mol): 0.18100000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.623, MAE_h(kcal/mol): 0.47100000000000003)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.245, MAE_g(kcal/mol): 0.18100000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.623, MAE_h(kcal/mol): 0.47100000000000003)"""), +) + +entry( + index = 1524, + label = "CO + [CH2]OC=O <=> COC=O + C[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.020664563172545974,B_g=-2.628915085493789,E_g=-0.9855361941006637,L_g=0.31344308502834106,A_g=-0.8475036561300924,K_g=0.3372230931630481,S_h=0.5594606106167822,B_h=-4.937335184656651,E_h=-0.7897176499260556,L_h=0.48500514125050004,A_h=-0.6321934221804577,K_h=-1.535313268729176,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.6829999999999999, MAE_g(kcal/mol): 0.525, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8109999999999999, MAE_h(kcal/mol): 0.631)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.6829999999999999, MAE_g(kcal/mol): 0.525, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8109999999999999, MAE_h(kcal/mol): 0.631)"""), +) + +entry( + index = 1525, + label = "C + CO[C]=O <=> COC=O + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.06527773503069242,B_g=-0.25751168488413184,E_g=-0.1119727571694359,L_g=0.05380556711120521,A_g=0.3985936936882538,K_g=0.7097203537564939,S_h=0.28222266127811996,B_h=-0.4610858543998375,E_h=0.040984594784570616,L_h=0.11987499168522327,A_h=0.2749215243785613,K_h=-0.18606903405772776,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.094, MAE_g(kcal/mol): 0.065, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.21100000000000002, MAE_h(kcal/mol): 0.14800000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.094, MAE_g(kcal/mol): 0.065, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.21100000000000002, MAE_h(kcal/mol): 0.14800000000000002)"""), +) + +entry( + index = 1526, + label = "C + [CH2]OC=O <=> COC=O + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.02853014539466085,B_g=-0.10651889587097041,E_g=-0.10443704559037338,L_g=0.05611466161257165,A_g=0.32393297147740574,K_g=0.5545931860170764,S_h=0.16209843399592383,B_h=-0.20990035540357627,E_h=0.02564194465326919,L_h=0.14741552515072706,A_h=0.315744849070973,K_h=-0.5820677453539698,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.064, MAE_g(kcal/mol): 0.044000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.25, MAE_h(kcal/mol): 0.163)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.064, MAE_g(kcal/mol): 0.044000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.25, MAE_h(kcal/mol): 0.163)"""), +) + +entry( + index = 1527, + label = "C=O + CO[C]=O <=> COC=O + [CH]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3740219960102212,B_g=-0.15731164444229753,E_g=-0.36771780149855404,L_g=0.2326174470217813,A_g=0.16212775583086178,K_g=-0.10579318045625526,S_h=-0.2980417912271637,B_h=-0.03395468485818835,E_h=-0.15174782626281458,L_h=0.2141740128457878,A_h=0.3061492785875169,K_h=-0.9304477967109218,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.092, MAE_g(kcal/mol): 0.073, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.157, MAE_h(kcal/mol): 0.122)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.092, MAE_g(kcal/mol): 0.073, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.157, MAE_h(kcal/mol): 0.122)"""), +) + +entry( + index = 1528, + label = "C=O + [CH2]OC=O <=> COC=O + [CH]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3935356771614512,B_g=-0.17005198172285266,E_g=-0.3904129017405556,L_g=0.24964610266201695,A_g=0.23510980299151016,K_g=-0.2400358712610919,S_h=-0.3816896558465046,B_h=-0.005637122766827903,E_h=-0.23568890923153538,L_h=0.2707651542761017,A_h=0.47991780288875935,K_h=-1.337566813907395,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.115, MAE_g(kcal/mol): 0.09, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.20800000000000002, MAE_h(kcal/mol): 0.16399999999999998)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.115, MAE_g(kcal/mol): 0.09, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.20800000000000002, MAE_h(kcal/mol): 0.16399999999999998)"""), +) + +entry( + index = 1529, + label = "[H][H] + CO[C]=O <=> COC=O + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.10467162026987727,B_g=-0.0876796169233141,E_g=-0.08783355655673854,L_g=0.11706009553117656,A_g=0.22031693726529597,K_g=1.2656037005108418,S_h=0.04513363442829571,B_h=-0.13028424308820846,E_h=0.11117373716737576,L_h=0.1586971011431174,A_h=0.2165857337694372,K_h=0.32578024707849884,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.048, MAE_g(kcal/mol): 0.038, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.18, MAE_h(kcal/mol): 0.121)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.048, MAE_g(kcal/mol): 0.038, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.18, MAE_h(kcal/mol): 0.121)"""), +) + +entry( + index = 1530, + label = "[H][H] + [CH2]OC=O <=> COC=O + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.03468040027290352,B_g=0.07196311339655334,E_g=-0.07295272532571039,L_g=0.06750619448597939,A_g=0.12462512894517706,K_g=1.2894203609392214,S_h=0.13788592879588146,B_h=0.15288404736666156,E_h=0.14372097394854075,L_h=0.11133500725953469,A_h=0.07441881707260971,K_h=0.22927475783885085,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.037000000000000005, MAE_g(kcal/mol): 0.028999999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.215, MAE_h(kcal/mol): 0.13699999999999998)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.037000000000000005, MAE_g(kcal/mol): 0.028999999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.215, MAE_h(kcal/mol): 0.13699999999999998)"""), +) + +entry( + index = 1531, + label = "O + CO[C]=O <=> COC=O + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.47228679534614837,B_g=-2.0110160578456,E_g=-0.42155269044469723,L_g=0.4122136860169485,A_g=-0.5172078464711437,K_g=-0.5141510451788586,S_h=-0.04120450854660551,B_h=-4.284719104441886,E_h=-0.23797601235669832,L_h=0.4912946748446982,A_h=-0.4962500649492178,K_h=-2.035785677909464,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.271, MAE_g(kcal/mol): 0.218, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.631, MAE_h(kcal/mol): 0.509)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.271, MAE_g(kcal/mol): 0.218, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.631, MAE_h(kcal/mol): 0.509)"""), +) + +entry( + index = 1532, + label = "O + [CH2]OC=O <=> COC=O + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.14778937854618637,B_g=-3.293589770326801,E_g=0.18214723863477206,L_g=0.34563112933151574,A_g=-0.6651804864856926,K_g=-0.428531287159938,S_h=0.8298225896624867,B_h=-7.745142785107096,E_h=0.22110862680862162,L_h=0.5690708420177073,A_h=-0.11098314524027886,K_h=-2.66202676759751,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.493, MAE_g(kcal/mol): 0.36700000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.08, MAE_h(kcal/mol): 0.7879999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.493, MAE_g(kcal/mol): 0.36700000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.08, MAE_h(kcal/mol): 0.7879999999999999)"""), +) + +entry( + index = 1533, + label = "OO + CO[C]=O <=> COC=O + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.42117150659050345,B_g=-2.083924800418903,E_g=-0.20072262106798652,L_g=0.35645821688236723,A_g=0.22953132389455824,K_g=-0.4898872267676747,S_h=0.20300239373441498,B_h=-4.747857487287383,E_h=-0.2112271684345202,L_h=0.5218553573088145,A_h=1.2062563065963574,K_h=-2.3131482450466123,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.21899999999999997, MAE_g(kcal/mol): 0.163, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.596, MAE_h(kcal/mol): 0.46299999999999997)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.21899999999999997, MAE_g(kcal/mol): 0.163, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.596, MAE_h(kcal/mol): 0.46299999999999997)"""), +) + +entry( + index = 1534, + label = "[O]O + CO[C]=O <=> COC=O + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6079882474391498,B_g=-4.818039299211454,E_g=0.29388542112470406,L_g=0.5482450087530024,A_g=0.6721370918247298,K_g=-1.6307778328285252,S_h=-0.11519815901261443,B_h=-8.025320248398291,E_h=0.35057918897730095,L_h=0.7076531643933659,A_h=1.9480254259400704,K_h=-3.6976666471484587,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.579, MAE_g(kcal/mol): 0.45399999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.172, MAE_h(kcal/mol): 0.935)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.579, MAE_g(kcal/mol): 0.45399999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.172, MAE_h(kcal/mol): 0.935)"""), +) + +entry( + index = 1535, + label = "[O]O + [CH2]OC=O <=> COC=O + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.580403731221239,B_g=-4.783564151783116,E_g=0.1818466898266577,L_g=0.5694520258719011,A_g=0.7211192170886361,K_g=-1.7991364785837096,S_h=-0.12749866876909974,B_h=-7.877069050951832,E_h=0.2522337545952943,L_h=0.7333610831752455,A_h=1.9204848924745666,K_h=-3.9760481480497023,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.586, MAE_g(kcal/mol): 0.457, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.166, MAE_h(kcal/mol): 0.9229999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.586, MAE_g(kcal/mol): 0.457, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.166, MAE_h(kcal/mol): 0.9229999999999999)"""), +) + +entry( + index = 1536, + label = "[OH] + CO[C]=O <=> COC=O + [O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.18239647423174493,B_g=-2.8760761626448117,E_g=0.2128765216497819,L_g=0.30460255179453816,A_g=0.521979975107301,K_g=-0.07547440313037722,S_h=0.4617749175208802,B_h=-5.761557303845983,E_h=0.26493010912344245,L_h=0.46253728522926785,A_h=1.5059547814975172,K_h=-1.891822798822685,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.34299999999999997, MAE_g(kcal/mol): 0.27, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7979999999999999, MAE_h(kcal/mol): 0.622)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.34299999999999997, MAE_g(kcal/mol): 0.27, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7979999999999999, MAE_h(kcal/mol): 0.622)"""), +) + +entry( + index = 1537, + label = "[OH] + [CH2]OC=O <=> COC=O + [O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.05072677444271662,B_g=-2.599146092572999,E_g=0.2133310100913207,L_g=0.24719772944469506,A_g=0.5292371292544527,K_g=0.29799780847475665,S_h=0.6361005566859445,B_h=-5.250426407665737,E_h=0.33184253645192757,L_h=0.39966394066349037,A_h=1.3267250654390745,K_h=-1.5766643864504715,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.345, MAE_g(kcal/mol): 0.256, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.76, MAE_h(kcal/mol): 0.5710000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.345, MAE_g(kcal/mol): 0.256, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.76, MAE_h(kcal/mol): 0.5710000000000001)"""), +) + +entry( + index = 1538, + label = "COCOO + [CH]=O <=> COCO[O] + C=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6704877386094681,B_g=-1.7149314991005467,E_g=-0.05018432049636388,L_g=0.3837715061271017,A_g=0.7641563403188659,K_g=-0.29191352772512447,S_h=-0.4856575520778702,B_h=-4.019525098804002,E_h=-0.03925460652322941,L_h=0.6687870721830648,A_h=1.723200256553059,K_h=-2.1090829347956954,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.262, MAE_g(kcal/mol): 0.179, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.619, MAE_h(kcal/mol): 0.408)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.262, MAE_g(kcal/mol): 0.179, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.619, MAE_h(kcal/mol): 0.408)"""), +) + +entry( + index = 1539, + label = "COCOO + C[C]=O <=> COCO[O] + CC=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-1.0242630075950094,B_g=-1.817403981750075,E_g=-0.22321246846542214,L_g=0.4759740160896002,A_g=0.8718407791286213,K_g=-1.1425106374411744,S_h=-0.8265312136906976,B_h=-4.223715026853405,E_h=-0.2585452795656959,L_h=0.734665904829986,A_h=2.0135597270264705,K_h=-3.04305668215791,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.244, MAE_g(kcal/mol): 0.17, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.616, MAE_h(kcal/mol): 0.41600000000000004)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.244, MAE_g(kcal/mol): 0.17, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.616, MAE_h(kcal/mol): 0.41600000000000004)"""), +) + +entry( + index = 1540, + label = "COO + [CH]=O <=> CO[O] + C=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.03546475935749466,B_g=-2.805014695672601,E_g=-0.0015540572517132839,L_g=0.31595010191553896,A_g=0.7202468924992311,K_g=-0.24359847420605724,S_h=0.5985392861303838,B_h=-5.6056017942695675,E_h=0.05076342673638911,L_h=0.5096428130571431,A_h=1.5961120934730912,K_h=-2.069131934692689,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.335, MAE_g(kcal/mol): 0.24600000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7559999999999999, MAE_h(kcal/mol): 0.5760000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.335, MAE_g(kcal/mol): 0.24600000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7559999999999999, MAE_h(kcal/mol): 0.5760000000000001)"""), +) + +entry( + index = 1541, + label = "COO + C[C]=O <=> CO[O] + CC=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.12268255738053545,B_g=-2.8311477810610817,E_g=-0.020569267208997523,L_g=0.3334552373735168,A_g=0.7535491665300493,K_g=-0.5547984388616423,S_h=0.5238858943782702,B_h=-5.677323002527881,E_h=0.02178612335892396,L_h=0.49369906530961294,A_h=1.7586503549930845,K_h=-2.3052460105308255,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.32899999999999996, MAE_g(kcal/mol): 0.244, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.769, MAE_h(kcal/mol): 0.593)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.32899999999999996, MAE_g(kcal/mol): 0.244, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.769, MAE_h(kcal/mol): 0.593)"""), +) + +entry( + index = 1542, + label = "COO + [CH2]CCC <=> CO[O] + CCCC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3163239553109982,B_g=-1.9683014747996879,E_g=2.0819968897717307,L_g=-0.3495455942957369,A_g=-1.9761084133519269,K_g=0.8383405827119716,S_h=0.3215432419299598,B_h=-4.840345885140526,E_h=2.118033424910516,L_h=-0.15930552921808058,A_h=-1.0822615971023466,K_h=-1.1440500337754187,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 1.219, MAE_g(kcal/mol): 0.794, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.472, MAE_h(kcal/mol): 0.9440000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 1.219, MAE_g(kcal/mol): 0.794, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.472, MAE_h(kcal/mol): 0.9440000000000001)"""), +) + +entry( + index = 1543, + label = "COO + C[CH]C <=> CO[O] + CCC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.05645919317309299,B_g=-2.8643620895870865,E_g=0.20803108842627963,L_g=0.23141525178932387,A_g=0.5664392073320229,K_g=-0.5214081993260102,S_h=0.5898160402363327,B_h=-5.790351345755086,E_h=0.22470788204725947,L_h=0.4186278374096331,A_h=1.510528987747843,K_h=-2.4811403678650716,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.359, MAE_g(kcal/mol): 0.284, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.782, MAE_h(kcal/mol): 0.618)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.359, MAE_g(kcal/mol): 0.284, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.782, MAE_h(kcal/mol): 0.618)"""), +) + +entry( + index = 1544, + label = "COO + [CH2]CC <=> CO[O] + CCC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.1145750700201822,B_g=-2.7728193209106924,E_g=0.23578420519508383,L_g=0.24143598887938073,A_g=0.4072289740774908,K_g=-0.48695504327387606,S_h=0.5304173331107066,B_h=-5.651123943010791,E_h=0.2678769535347101,L_h=0.40157719039319395,A_h=1.383616755677503,K_h=-2.4004540085744672,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.34700000000000003, MAE_g(kcal/mol): 0.27899999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7829999999999999, MAE_h(kcal/mol): 0.629)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.34700000000000003, MAE_g(kcal/mol): 0.27899999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7829999999999999, MAE_h(kcal/mol): 0.629)"""), +) + +entry( + index = 1545, + label = "COO + [O][O] <=> CO[O] + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.035266836971663246,B_g=-2.4273054789189286,E_g=-0.13965989980962965,L_g=0.3507184676932564,A_g=0.19317224857145496,K_g=-0.2699807951915106,S_h=0.4143395190499526,B_h=-4.726232634020618,E_h=0.041343787262560945,L_h=0.6189766050821602,A_h=0.7743896607122231,K_h=-2.372979449237574,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.299, MAE_g(kcal/mol): 0.225, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.762, MAE_h(kcal/mol): 0.609)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.299, MAE_g(kcal/mol): 0.225, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.762, MAE_h(kcal/mol): 0.609)"""), +) + +entry( + index = 1546, + label = "CC + C[CH]C <=> C[CH2] + CCC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.025253430340340863,B_g=-0.10651889587097041,E_g=-0.23544700409329702,L_g=0.08636746480983921,A_g=0.352587734670553,K_g=0.1273740509706133,S_h=0.07301869945432085,B_h=0.02367005125368959,E_h=-0.0136713055398362,L_h=0.14318585046092253,A_h=0.3131645275964302,K_h=-1.0185745716170402,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.069, MAE_g(kcal/mol): 0.05, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.23, MAE_h(kcal/mol): 0.13699999999999998)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.069, MAE_g(kcal/mol): 0.05, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.23, MAE_h(kcal/mol): 0.13699999999999998)"""), +) + +entry( + index = 1547, + label = "CC + [CH2]CC <=> C[CH2] + CCC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.02207201124956933,B_g=-0.11966240838192285,E_g=-0.23108538114627153,L_g=0.08847863692537423,A_g=0.38460717842283426,K_g=0.24011650630717138,S_h=0.10239917806218332,B_h=-0.025473344102375763,E_h=-0.011853351773681037,L_h=0.12334962912537466,A_h=0.3828112160328826,K_h=-0.7971507350828352,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08, MAE_g(kcal/mol): 0.057, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.161, MAE_h(kcal/mol): 0.1)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08, MAE_g(kcal/mol): 0.057, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.161, MAE_h(kcal/mol): 0.1)"""), +) + +entry( + index = 1548, + label = "CCC + [CH2]CC <=> C[CH]C + CCC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.03468040027290352,B_g=-0.13293786915009626,E_g=-0.2410767964013904,L_g=0.08180791947698231,A_g=0.42389110678100167,K_g=0.08021720993159653,S_h=0.11746327076157388,B_h=-0.049290004530755285,E_h=-0.021771462441454968,L_h=0.10996421147618383,A_h=0.4244335607273544,K_h=-0.9338051468113212,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.09300000000000001, MAE_g(kcal/mol): 0.064, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.141, MAE_h(kcal/mol): 0.091)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.09300000000000001, MAE_g(kcal/mol): 0.064, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.141, MAE_h(kcal/mol): 0.091)"""), +) + +entry( + index = 1549, + label = "CC(C)C=O + [CH2]C(=C)C <=> C[C](C)C=O + C=C(C)C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.21129314256313064,B_g=-0.17006664264032165,E_g=0.06271940493235309,L_g=-0.08282685324107734,A_g=1.0934845294248612,K_g=0.21341164513740016,S_h=0.3699389304951065,B_h=-0.32260615844646184,E_h=0.12075464673336285,L_h=-0.016075696004751092,A_h=1.4827905318965078,K_h=-0.8468732366789257,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.204, MAE_g(kcal/mol): 0.141, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.17600000000000002, MAE_h(kcal/mol): 0.136)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.204, MAE_g(kcal/mol): 0.141, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.17600000000000002, MAE_h(kcal/mol): 0.136)"""), +) + +entry( + index = 1550, + label = "CC(C)C=O + [CH]=O <=> C[C](C)C=O + C=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.18123093129296,B_g=0.0316969035679634,E_g=-0.13183830033992175,L_g=0.012938259666386537,A_g=1.1110996217638565,K_g=0.7817054585292507,S_h=0.38055343474265757,B_h=-0.09207056170527757,E_h=-0.027943708695901123,L_h=0.05030160783611582,A_h=1.4635700690946576,K_h=-0.015914425912592168,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.154, MAE_g(kcal/mol): 0.111, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.146, MAE_h(kcal/mol): 0.11199999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.154, MAE_g(kcal/mol): 0.111, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.146, MAE_h(kcal/mol): 0.11199999999999999)"""), +) + +entry( + index = 1551, + label = "CC(C)C=O + [H] <=> C[C](C)C=O + [H][H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.10076448576439057,B_g=-0.007301136899558636,E_g=-0.21473845816834408,L_g=0.12405335316388633,A_g=0.09009866830569797,K_g=0.8703966787579255,S_h=0.0037385339545932777,B_h=0.11243457606970918,E_h=-0.00210384165680053,L_h=0.133480323096449,A_h=-0.004794120012360791,K_h=-0.3523091772386422,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.033, MAE_g(kcal/mol): 0.026000000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.207, MAE_h(kcal/mol): 0.129)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.033, MAE_g(kcal/mol): 0.026000000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.207, MAE_h(kcal/mol): 0.129)"""), +) + +entry( + index = 1552, + label = "CC(C)C=O + [O][O] <=> C[C](C)C=O + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.3092573930909435,B_g=0.17109290686315115,E_g=-0.24337856044402234,L_g=0.027005409977885555,A_g=0.35057918897730095,K_g=0.7778789590698436,S_h=0.3686047870054281,B_h=0.3925314043148252,E_h=0.00014660917468993246,L_h=0.14748882973807204,A_h=0.029109251634686088,K_h=-0.3153636652167792,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.096, MAE_g(kcal/mol): 0.07200000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.39799999999999996, MAE_h(kcal/mol): 0.23600000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.096, MAE_g(kcal/mol): 0.07200000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.39799999999999996, MAE_h(kcal/mol): 0.23600000000000002)"""), +) + +entry( + index = 1553, + label = "CO + [CH2]O <=> C[O] + CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.2877058444115234,B_g=-1.8626695644355917,E_g=0.12557808858066163,L_g=0.26701928986277396,A_g=0.27941509558280775,K_g=-0.2916496312106826,S_h=0.33405633498974563,B_h=-4.322104443987819,E_h=0.33036178378755926,L_h=0.38380815842077415,A_h=1.0074322743406054,K_h=-2.0311748193654653,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.22, MAE_g(kcal/mol): 0.162, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.5820000000000001, MAE_h(kcal/mol): 0.43700000000000006)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.22, MAE_g(kcal/mol): 0.162, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.5820000000000001, MAE_h(kcal/mol): 0.43700000000000006)"""), +) + +entry( + index = 1554, + label = "COO + O=[C]CCO <=> O=CCCO + CO[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.670736974206441,B_g=-3.0175613466793307,E_g=-0.06631132971225644,L_g=0.47046884157999325,A_g=0.7195065161670469,K_g=-1.1956344718900715,S_h=-0.19904394601778677,B_h=-6.1283148152503175,E_h=-0.05645919317309299,L_h=0.7077118080632419,A_h=2.206819941102739,K_h=-3.2139003534240884,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.312, MAE_g(kcal/mol): 0.23800000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8079999999999999, MAE_h(kcal/mol): 0.616)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.312, MAE_g(kcal/mol): 0.23800000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8079999999999999, MAE_h(kcal/mol): 0.616)"""), +) + +entry( + index = 1555, + label = "CO + O=[C]CCO <=> O=CCCO + C[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.510896321500742,B_g=-2.364065611416426,E_g=-0.15940082518162904,L_g=0.43301752790545,A_g=-0.3230826382642041,K_g=-0.8683148284773283,S_h=-0.0536076447253738,B_h=-5.0227423593722715,E_h=0.11860682232415534,L_h=0.5938697839165094,A_h=0.400426308371878,K_h=-2.652702424087231,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.25, MAE_g(kcal/mol): 0.19399999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6709999999999999, MAE_h(kcal/mol): 0.49700000000000005)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.25, MAE_g(kcal/mol): 0.19399999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6709999999999999, MAE_h(kcal/mol): 0.49700000000000005)"""), +) + +entry( + index = 1556, + label = "C + O=[C]CCO <=> O=CCCO + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.002001215234517578,B_g=-0.15473132296775471,E_g=-0.07858251763380379,L_g=0.05947201171297109,A_g=0.5723768789069652,K_g=0.6528506548942691,S_h=0.1102794212017672,B_h=-0.38596331328871614,E_h=0.06795335246878369,L_h=0.14276068385432172,A_h=0.8705726097675534,K_h=-0.3343935360915324,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.083, MAE_g(kcal/mol): 0.065, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.20800000000000002, MAE_h(kcal/mol): 0.156)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.083, MAE_g(kcal/mol): 0.065, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.20800000000000002, MAE_h(kcal/mol): 0.156)"""), +) + +entry( + index = 1557, + label = "[H][H] + O=[C]CCO <=> O=CCCO + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.0839704048036588,B_g=0.11041869991772262,E_g=-0.07136201578032463,L_g=0.05763206657061245,A_g=0.1827263448747973,K_g=1.411970970062536,S_h=0.23675915620677193,B_h=0.146411252304101,E_h=0.18444900267740397,L_h=0.07043837797977803,A_h=0.13494641484334832,K_h=0.5709840917474108,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.061, MAE_g(kcal/mol): 0.048, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.175, MAE_h(kcal/mol): 0.115)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.061, MAE_g(kcal/mol): 0.048, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.175, MAE_h(kcal/mol): 0.115)"""), +) + +entry( + index = 1558, + label = "O + O=[C]CCO <=> O=CCCO + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4511237609796566,B_g=-2.2924543600391285,E_g=-0.13926405503796682,L_g=0.3810812277715414,A_g=-0.8696416415082723,K_g=-0.5124870310461278,S_h=-0.0008210113782636216,B_h=-5.10459426160166,E_h=0.21972317010780176,L_h=0.4227255638422167,A_h=-0.6884180406740468,K_h=-2.03387242817976,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.313, MAE_g(kcal/mol): 0.251, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7440000000000001, MAE_h(kcal/mol): 0.588)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.313, MAE_g(kcal/mol): 0.251, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7440000000000001, MAE_h(kcal/mol): 0.588)"""), +) + +entry( + index = 1559, + label = "OO + O=[C]CCO <=> O=CCCO + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5235706846526867,B_g=-4.995568348843493,E_g=0.1302402603358015,L_g=0.6232209406894338,A_g=0.1076771083510209,K_g=-1.5834817130735535,S_h=0.2615654285643084,B_h=-10.172968726596174,E_h=0.3210007879836071,L_h=0.923747757427592,A_h=1.3319370215993018,K_h=-4.196819573756537,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.573, MAE_g(kcal/mol): 0.41700000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.411, MAE_h(kcal/mol): 1.088)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.573, MAE_g(kcal/mol): 0.41700000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.411, MAE_h(kcal/mol): 1.088)"""), +) + +entry( + index = 1560, + label = "[O]O + O=[C]CCO <=> O=CCCO + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.9822961313400164,B_g=-4.979690575224573,E_g=0.2719526885910902,L_g=0.6377645708186752,A_g=0.8021647688572309,K_g=-1.9251763860646443,S_h=-0.573806318360192,B_h=-8.526620999415577,E_h=0.2533406538642033,L_h=0.8434719038261193,A_h=2.4301496969079133,K_h=-4.10590722453131,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.585, MAE_g(kcal/mol): 0.466, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.242, MAE_h(kcal/mol): 0.991)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.585, MAE_g(kcal/mol): 0.466, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.242, MAE_h(kcal/mol): 0.991)"""), +) + +entry( + index = 1561, + label = "[OH] + O=[C]CCO <=> O=CCCO + [O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.09775166722451245,B_g=-2.4580787446863455,E_g=0.18329812065608803,L_g=0.23131262536704092,A_g=0.8346973447209269,K_g=-0.12357687334614406,S_h=0.8738053420694664,B_h=-5.004027698223101,E_h=0.28682618936338383,L_h=0.31058420612188736,A_h=1.5873815171203054,K_h=-1.5773754409477174,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.342, MAE_g(kcal/mol): 0.249, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.747, MAE_h(kcal/mol): 0.561)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.342, MAE_g(kcal/mol): 0.249, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.747, MAE_h(kcal/mol): 0.561)"""), +) + +entry( + index = 1562, + label = "COO + O=[C]CO <=> O=CCO + CO[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5896034569330323,B_g=-4.3226908806865785,E_g=0.2119748752254388,L_g=0.5308791520109799,A_g=0.8403344674877548,K_g=-1.3386004085889591,S_h=0.08806813123624242,B_h=-9.255246606248337,E_h=0.1601851842662202,L_h=0.9226188667824794,A_h=2.6811079516834053,K_h=-3.9926516370833367,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.51, MAE_g(kcal/mol): 0.37200000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.265, MAE_h(kcal/mol): 0.9490000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.51, MAE_g(kcal/mol): 0.37200000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.265, MAE_h(kcal/mol): 0.9490000000000001)"""), +) + +entry( + index = 1563, + label = "CO + O=[C]CO <=> O=CCO + C[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.26940901941021983,B_g=-3.032082985432369,E_g=-0.11510286304906596,L_g=0.44502481931255544,A_g=0.46443587404150244,K_g=-0.8483393284258249,S_h=0.6620137283123899,B_h=-6.621222191016605,E_h=0.05897354051902532,L_h=0.6332196864032872,A_h=1.2318469380384849,K_h=-2.756406423804154,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.355, MAE_g(kcal/mol): 0.253, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.9009999999999999, MAE_h(kcal/mol): 0.682)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.355, MAE_g(kcal/mol): 0.253, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.9009999999999999, MAE_h(kcal/mol): 0.682)"""), +) + +entry( + index = 1564, + label = "C + O=[C]CO <=> O=CCO + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.1896902806725691,B_g=-1.3694616398611899,E_g=0.20108914400471134,L_g=0.14628663450561458,A_g=0.4792507311439202,K_g=0.40716299994888033,S_h=0.22604935599567233,B_h=-3.3311803627173,E_h=0.21846966166420284,L_h=0.37209408536304855,A_h=1.0876714756484054,K_h=-1.1881574039808849,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.266, MAE_g(kcal/mol): 0.21100000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.539, MAE_h(kcal/mol): 0.396)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.266, MAE_g(kcal/mol): 0.21100000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.539, MAE_h(kcal/mol): 0.396)"""), +) + +entry( + index = 1565, + label = "[H][H] + O=[C]CO <=> O=CCO + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.12419996233857626,B_g=-1.0294676332965023,E_g=-0.0021991376203489865,L_g=0.1966542164703409,A_g=0.3354711135255034,K_g=0.9348020891992126,S_h=0.29332097580214783,B_h=-2.407000108224373,E_h=0.18395786194219274,L_h=0.3179366562325875,A_h=0.7182456772647136,K_h=-0.45709808484827136,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.17600000000000002, MAE_g(kcal/mol): 0.132, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.39799999999999996, MAE_h(kcal/mol): 0.303)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.17600000000000002, MAE_g(kcal/mol): 0.132, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.39799999999999996, MAE_h(kcal/mol): 0.303)"""), +) + +entry( + index = 1566, + label = "O + O=[C]CO <=> O=CCO + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.7614367401283676,B_g=-4.164140388718152,E_g=-0.03009886356384313,L_g=0.6222093373840732,A_g=-0.8054414839115508,K_g=-1.259761324899448,S_h=-0.2163878113836058,B_h=-9.019740958485166,E_h=0.3248052960668108,L_h=0.8468805671376602,A_h=-0.45792642668526945,K_h=-3.5105420270329635,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.5579999999999999, MAE_g(kcal/mol): 0.408, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.307, MAE_h(kcal/mol): 0.982)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.5579999999999999, MAE_g(kcal/mol): 0.408, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.307, MAE_h(kcal/mol): 0.982)"""), +) + +entry( + index = 1567, + label = "OO + O=[C]CO <=> O=CCO + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.922069082377392,B_g=-2.892371772411598,E_g=0.1123979237760367,L_g=0.488193890800006,A_g=0.5595412456628617,K_g=-0.7071766845756237,S_h=-0.16802144465339708,B_h=-7.712265677682878,E_h=-0.029299843561782998,L_h=0.8407376427181522,A_h=2.4032689047285136,K_h=-3.2079480209316773,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.37799999999999995, MAE_g(kcal/mol): 0.268, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.074, MAE_h(kcal/mol): 0.768)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.37799999999999995, MAE_g(kcal/mol): 0.268, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.074, MAE_h(kcal/mol): 0.768)"""), +) + +entry( + index = 1568, + label = "[O]O + O=[C]CO <=> O=CCO + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-1.266549329687592,B_g=-6.386515563255493,E_g=0.3474784049326089,L_g=0.8246985990070734,A_g=1.0606000915419092,K_g=-2.5460515799590393,S_h=-0.6576081226129574,B_h=-11.778713042846391,E_h=0.23456734904515741,L_h=1.1894329038006874,A_h=3.1654093688953933,K_h=-5.420346441131368,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.77, MAE_g(kcal/mol): 0.588, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.6909999999999998, MAE_h(kcal/mol): 1.3030000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.77, MAE_g(kcal/mol): 0.588, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.6909999999999998, MAE_h(kcal/mol): 1.3030000000000002)"""), +) + +entry( + index = 1569, + label = "[OH] + O=[C]CO <=> O=CCO + [O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6272233711584689,B_g=-4.340965714311678,E_g=0.36334884809279405,L_g=0.5351601399119259,A_g=0.7892411701083133,K_g=-0.9517427793346345,S_h=0.07801807231124755,B_h=-9.219723203220967,E_h=0.3825839718121132,L_h=0.8747436407874819,A_h=2.547891525101398,K_h=-3.410048768241749,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.547, MAE_g(kcal/mol): 0.4, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.318, MAE_h(kcal/mol): 0.987)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.547, MAE_g(kcal/mol): 0.4, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.318, MAE_h(kcal/mol): 0.987)"""), +) + +entry( + index = 1570, + label = "CC(=O)OO + [O]O <=> OO + CC(=O)O[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5157344242655099,B_g=-0.47157574084890225,E_g=-0.3779144695982389,L_g=0.26443163792949664,A_g=0.5557294071209234,K_g=-0.6608848376672775,S_h=-0.3273856175413537,B_h=-0.8520265491692769,E_h=-0.32497389661770426,L_h=0.2637792271021264,A_h=1.0839109503176085,K_h=-1.9069821874856236,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.168, MAE_g(kcal/mol): 0.134, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.23800000000000002, MAE_h(kcal/mol): 0.188)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.168, MAE_g(kcal/mol): 0.134, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.23800000000000002, MAE_h(kcal/mol): 0.188)"""), +) + +entry( + index = 1571, + label = "CCCCOO + [O]O <=> OO + CCCCO[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4338018869900411,B_g=-3.7087869530486897,E_g=-0.027313289244734414,L_g=0.48619267556548845,A_g=0.7448772338471398,K_g=-1.386702878804726,S_h=0.20494496529905656,B_h=-6.649319839345931,E_h=0.03591191734029895,L_h=0.6365037319163417,A_h=1.7789630561463745,K_h=-3.3781246204530166,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.41700000000000004, MAE_g(kcal/mol): 0.327, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.9, MAE_h(kcal/mol): 0.6990000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.41700000000000004, MAE_g(kcal/mol): 0.327, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.9, MAE_h(kcal/mol): 0.6990000000000001)"""), +) + +entry( + index = 1572, + label = "[H][H] + [O]O <=> OO + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.34444359501652727,B_g=-1.0464889584780033,E_g=-0.025949823920118045,L_g=0.22372560057683694,A_g=0.20064198602190705,K_g=0.6020872281578801,S_h=-0.22434868956926912,B_h=-1.259849290404262,E_h=0.14119196568513945,L_h=0.22407746259609276,A_h=0.4078374021524541,K_h=-0.476325878108856,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.166, MAE_g(kcal/mol): 0.135, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.255, MAE_h(kcal/mol): 0.19899999999999998)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.166, MAE_g(kcal/mol): 0.135, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.255, MAE_h(kcal/mol): 0.19899999999999998)"""), +) + +entry( + index = 1573, + label = "O + [O]O <=> OO + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.520726466663702,B_g=-2.0093007305017276,E_g=-0.3898704477942029,L_g=0.42321670457742794,A_g=-0.6088532415698203,K_g=-0.797282683340056,S_h=0.04649709975291207,B_h=-4.348010285155531,E_h=-0.27334547575064455,L_h=0.44132293765163455,A_h=-0.42676464660492436,K_h=-2.4790365262082714,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.23800000000000002, MAE_g(kcal/mol): 0.203, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.595, MAE_h(kcal/mol): 0.47700000000000004)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.23800000000000002, MAE_g(kcal/mol): 0.203, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.595, MAE_h(kcal/mol): 0.47700000000000004)"""), +) + +entry( + index = 1574, + label = "[CH3] + C[CH2] <=> [CH2] + CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.10469361164608076,B_g=-0.09780298043565394,E_g=-0.15984798316443335,L_g=0.11095382340534087,A_g=0.20364747410305065,K_g=0.5282035345728887,S_h=-0.005160642949085622,B_h=-0.057815328038974864,E_h=0.023376832904309724,L_h=0.12571003683788257,A_h=0.3435786008858567,K_h=-0.5028034950578578,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.038, MAE_g(kcal/mol): 0.03, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.14, MAE_h(kcal/mol): 0.08800000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.038, MAE_g(kcal/mol): 0.03, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.14, MAE_h(kcal/mol): 0.08800000000000001)"""), +) + +entry( + index = 1575, + label = "[CH3] + [H] <=> [CH2] + [H][H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.10830752780218758,B_g=0.09128620262068643,E_g=-0.092239162256171,L_g=0.10267040503535968,A_g=0.001707996885137713,K_g=1.3002327875726039,S_h=0.0001026264222829527,B_h=0.22366695690696092,E_h=0.08649208260832565,L_h=0.13533492915627665,A_h=-0.013040886088669492,K_h=0.12211078159924474,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.031, MAE_g(kcal/mol): 0.023, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.22699999999999998, MAE_h(kcal/mol): 0.14)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.031, MAE_g(kcal/mol): 0.023, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.22699999999999998, MAE_h(kcal/mol): 0.14)"""), +) + +entry( + index = 1576, + label = "C=C(C)CO + [CH2]C(=C)C <=> [CH2]C(=C)CO + C=C(C)C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.48586280492243605,B_g=-1.722716446276582,E_g=0.6600564958302793,L_g=0.09209988354021556,A_g=0.19851615298890302,K_g=-0.4494597468469259,S_h=-0.22459059470750753,B_h=-3.9397403859377405,E_h=0.653231838748463,L_h=0.3625278367145304,A_h=1.367885591233273,K_h=-2.4955593801958265,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.48, MAE_g(kcal/mol): 0.35100000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7509999999999999, MAE_h(kcal/mol): 0.564)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.48, MAE_g(kcal/mol): 0.35100000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7509999999999999, MAE_h(kcal/mol): 0.564)"""), +) + +entry( + index = 1577, + label = "C=C(C)CO + [CH]=O <=> [CH2]C(=C)CO + C=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.34140145464171123,B_g=-1.9354170369167365,E_g=-0.14549494496228896,L_g=0.32748824396363657,A_g=0.846682644751829,K_g=-0.29803446076842915,S_h=0.0440633874530592,B_h=-4.2563575595981185,E_h=-0.17332136631843814,L_h=0.5587422256608016,A_h=1.9235197023906478,K_h=-2.06256384366658,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.226, MAE_g(kcal/mol): 0.162, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.557, MAE_h(kcal/mol): 0.41)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.226, MAE_g(kcal/mol): 0.162, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.557, MAE_h(kcal/mol): 0.41)"""), +) + +entry( + index = 1578, + label = "C=C(C)CO + [H] <=> [CH2]C(=C)CO + [H][H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.046599726175195026,B_g=0.42690392532087973,E_g=-0.2014116841890292,L_g=0.09988483071625097,A_g=-0.13444061319066805,K_g=1.1950187133563739,S_h=-0.04067671551772176,B_h=0.8036455215215993,E_h=0.04580803663186939,L_h=0.14994453341412842,A_h=-0.3194027479794868,K_h=0.028317562091360448,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.07400000000000001, MAE_g(kcal/mol): 0.054000000000000006, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.37, MAE_h(kcal/mol): 0.22699999999999998)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.07400000000000001, MAE_g(kcal/mol): 0.054000000000000006, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.37, MAE_h(kcal/mol): 0.22699999999999998)"""), +) + +entry( + index = 1579, + label = "C=CC + [C]=O <=> [CH2]C=C + [CH]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.023413485197982208,B_g=-0.02166883601917202,E_g=-0.1913909470989723,L_g=0.10039063236893123,A_g=0.18186868120286118,K_g=0.4611591589871825,S_h=0.044715798280429396,B_h=0.1543134868198884,E_h=-0.014719561138869217,L_h=0.16904037841749212,A_h=0.06820991852449107,K_h=-0.629701066210729,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.044000000000000004, MAE_g(kcal/mol): 0.033, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.27, MAE_h(kcal/mol): 0.163)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.044000000000000004, MAE_g(kcal/mol): 0.033, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.27, MAE_h(kcal/mol): 0.163)"""), +) + +entry( + index = 1580, + label = "COC + [CH]=O <=> [CH2]OC + C=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.16220106041820676,B_g=-0.2096877721002759,E_g=-0.15731164444229753,L_g=0.16002391417406125,A_g=-0.11957444287710892,K_g=0.38641047127152045,S_h=-0.15638800664175093,B_h=-0.11994096581383375,E_h=0.23059424041106022,L_h=0.20278247997238008,A_h=-0.6009876593477056,K_h=-0.648965511764986,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.086, MAE_g(kcal/mol): 0.055999999999999994, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.359, MAE_h(kcal/mol): 0.24600000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.086, MAE_g(kcal/mol): 0.055999999999999994, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.359, MAE_h(kcal/mol): 0.24600000000000002)"""), +) + +entry( + index = 1581, + label = "COC + C[C]=O <=> [CH2]OC + CC=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.13312846107719314,B_g=-0.14664582698360493,E_g=-0.2365758947384095,L_g=0.1376293627401741,A_g=-0.0076676598362834655,K_g=0.023963269603069454,S_h=-0.03854355202598324,B_h=-0.06290266640071551,E_h=0.10429043641568345,L_h=0.12493300821202592,A_h=-0.5547397951917664,K_h=-0.8926299600996537,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.091, MAE_g(kcal/mol): 0.06, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.245, MAE_h(kcal/mol): 0.175)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.091, MAE_g(kcal/mol): 0.06, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.245, MAE_h(kcal/mol): 0.175)"""), +) + +entry( + index = 1582, + label = "C + C[CH]C <=> [CH3] + CCC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.028141631081732534,B_g=-0.06300529282299847,E_g=-0.18059318138305877,L_g=0.09283292941366522,A_g=0.20118443996825983,K_g=0.2834615088042499,S_h=-0.02501885566083697,B_h=0.10160015806012318,E_h=0.03827965551154136,L_h=0.17916374192983192,A_h=0.16718577235766446,K_h=-0.9700176129597347,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.033, MAE_g(kcal/mol): 0.026000000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.33799999999999997, MAE_h(kcal/mol): 0.20199999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.033, MAE_g(kcal/mol): 0.026000000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.33799999999999997, MAE_h(kcal/mol): 0.20199999999999999)"""), +) + +entry( + index = 1583, + label = "C + [CH2]CC <=> [CH3] + CCC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.0551397106008836,B_g=-0.08561975801892055,E_g=-0.1869926718582743,L_g=0.10487687311444317,A_g=0.2411940837411424,K_g=0.3987036505692713,S_h=-0.01955033344490249,B_h=0.04461317185814644,E_h=0.023420815656716706,L_h=0.1733726795295796,A_h=0.2590657421358451,K_h=-0.758313964707472,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.040999999999999995, MAE_g(kcal/mol): 0.033, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.27, MAE_h(kcal/mol): 0.163)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.040999999999999995, MAE_g(kcal/mol): 0.033, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.27, MAE_h(kcal/mol): 0.163)"""), +) + +entry( + index = 1584, + label = "C + C[O] <=> [CH3] + CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.13903681081719743,B_g=-0.2634346955416051,E_g=-0.08144872699899196,L_g=0.07946217268194337,A_g=0.6156559072754333,K_g=0.6143437551619585,S_h=0.09139615950170388,B_h=-0.592520979509362,E_h=-0.1252408874788748,L_h=0.14012904916863742,A_h=1.159407344824189,K_h=-0.45647499585583917,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.10300000000000001, MAE_g(kcal/mol): 0.07200000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.14300000000000002, MAE_h(kcal/mol): 0.11199999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.10300000000000001, MAE_g(kcal/mol): 0.07200000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.14300000000000002, MAE_h(kcal/mol): 0.11199999999999999)"""), +) + +entry( + index = 1585, + label = "O + [CH2] <=> [CH3] + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4096920082122817,B_g=-1.7376192688838135,E_g=-0.3372450845392516,L_g=0.3393562566547866,A_g=-0.9579736692589566,K_g=0.09923975034761527,S_h=0.15874108389552435,B_h=-4.065098560756367,E_h=-0.2224427702983,L_h=0.3667501809456005,A_h=-1.1457946829542291,K_h=-1.4253490572529923,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.27, MAE_g(kcal/mol): 0.217, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.603, MAE_h(kcal/mol): 0.504)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.27, MAE_g(kcal/mol): 0.217, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.603, MAE_h(kcal/mol): 0.504)"""), +) + +entry( + index = 1586, + label = "C + [O][O] <=> [CH3] + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.5112994967311394,B_g=0.3001676242601677,E_g=-0.04532422635539261,L_g=-0.0573021959275601,A_g=0.005659114143031392,K_g=1.3620065633282068,S_h=0.5331955769710808,B_h=0.5927482237301314,E_h=0.2654945544459987,L_h=0.12310039352840177,A_h=-0.4803063172016877,K_h=0.17683998651099653,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.094, MAE_g(kcal/mol): 0.077, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.636, MAE_h(kcal/mol): 0.396)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.094, MAE_g(kcal/mol): 0.077, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.636, MAE_h(kcal/mol): 0.396)"""), +) + +entry( + index = 1587, + label = "C=C + C[CH]C <=> [CH]=C + CCC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.02347945932659268,B_g=-0.09271564207391328,E_g=-0.1998869487722539,L_g=0.09028926023279489,A_g=0.2904620968956942,K_g=0.2057586462185857,S_h=0.025055507954509455,B_h=0.014814857102417672,E_h=0.0212656607887747,L_h=0.13457989190662348,A_h=0.3073294824437709,K_h=-0.8901595955061282,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.054000000000000006, MAE_g(kcal/mol): 0.040999999999999995, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.203, MAE_h(kcal/mol): 0.12300000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.054000000000000006, MAE_g(kcal/mol): 0.040999999999999995, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.203, MAE_h(kcal/mol): 0.12300000000000001)"""), +) + +entry( + index = 1588, + label = "C=C + [CH2]CC <=> [CH]=C + CCC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.0846301460897635,B_g=-0.09447495217019246,E_g=-0.19782708986786035,L_g=0.1065702090821119,A_g=0.2918548840552485,K_g=0.2091746399888611,S_h=-0.031550294393273455,B_h=0.008840533233802926,E_h=0.002946844411267642,L_h=0.14287064073533914,A_h=0.3712657435260504,K_h=-0.8651334093865569,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.057, MAE_g(kcal/mol): 0.043, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.172, MAE_h(kcal/mol): 0.105)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.057, MAE_g(kcal/mol): 0.043, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.172, MAE_h(kcal/mol): 0.105)"""), +) + +entry( + index = 1589, + label = "[H][H] + [C]=C <=> [CH]=C + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.01590709545385767,B_g=-0.05501509280239715,E_g=-0.11736064433929091,L_g=0.09671807254294844,A_g=0.10920917422653068,K_g=1.34135666107313,S_h=0.13979184806685058,B_h=-0.004237005148539048,E_h=0.07692583395980755,L_h=0.17308679163893423,A_h=0.038286985970275855,K_h=0.24315131622325295,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.034, MAE_g(kcal/mol): 0.024, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.313, MAE_h(kcal/mol): 0.19699999999999998)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.034, MAE_g(kcal/mol): 0.024, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.313, MAE_h(kcal/mol): 0.19699999999999998)"""), +) + +entry( + index = 1590, + label = "C=C=C + [C]=O <=> [CH]=C=C + [CH]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.08007793121564111,B_g=0.15572826535564624,E_g=-0.21446723119516767,L_g=0.09194594390679112,A_g=0.18128224450410146,K_g=0.5753163928594984,S_h=0.03981905184578566,B_h=0.33992070197734287,E_h=-0.046980910029388846,L_h=0.061223991350515795,A_h=0.13117855905381706,K_h=-0.2900442607478278,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.068, MAE_g(kcal/mol): 0.048, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.068, MAE_h(kcal/mol): 0.055)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.068, MAE_g(kcal/mol): 0.048, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.068, MAE_h(kcal/mol): 0.055)"""), +) + +entry( + index = 1591, + label = "C=C=C + [O][O] <=> [CH]=C=C + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.3258902039595163,B_g=0.3681356376464203,E_g=-0.18555590194631302,L_g=-0.00012461779848644256,A_g=0.12172226728631641,K_g=1.0564510518981842,S_h=0.38113987144141737,B_h=0.7070593972358717,E_h=0.07208040073630528,L_h=0.08376515195909291,A_h=-0.21341897559613465,K_h=0.04872555920819905,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.077, MAE_g(kcal/mol): 0.057999999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.354, MAE_h(kcal/mol): 0.217)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.077, MAE_g(kcal/mol): 0.057999999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.354, MAE_h(kcal/mol): 0.217)"""), +) + +entry( + index = 1592, + label = "C=CC + [C]=O <=> [CH]=CC + [CH]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.04316174102871611,B_g=0.06656056530922934,E_g=-0.10198867237305151,L_g=0.056613132806517405,A_g=0.06760882090826234,K_g=0.5582584153843247,S_h=0.1276159561088517,B_h=0.24636938760769697,E_h=0.09692332538751434,L_h=0.08509929544877129,A_h=-0.03182152136644984,K_h=-0.43266566588619415,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.036000000000000004, MAE_g(kcal/mol): 0.031, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.222, MAE_h(kcal/mol): 0.134)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.036000000000000004, MAE_g(kcal/mol): 0.031, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.222, MAE_h(kcal/mol): 0.134)"""), +) + +entry( + index = 1593, + label = "C=CC=C + [O]O <=> [CH]=CC=C + OO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.06459600236838424,B_g=-1.413788923828691,E_g=0.00047647981774228044,L_g=0.17000066851171114,A_g=0.5323085914642067,K_g=-0.15248820259499873,S_h=0.08391176113378283,B_h=-1.7449643885357795,E_h=0.1375780495290326,L_h=0.18440501992499703,A_h=0.6138526144267472,K_h=-1.130708598878635,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.268, MAE_g(kcal/mol): 0.22, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.35700000000000004, MAE_h(kcal/mol): 0.276)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.268, MAE_g(kcal/mol): 0.22, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.35700000000000004, MAE_h(kcal/mol): 0.276)"""), +) + +entry( + index = 1594, + label = "C=CC=C + [C]=O <=> [CH]=CC=C + [CH]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.017893649770906257,B_g=0.08644809985591866,E_g=-0.19238055902812937,L_g=0.08084029892402875,A_g=0.1517331653453456,K_g=0.42957221230023657,S_h=0.06214762915106236,B_h=0.27399055611928025,E_h=-0.009185064794324268,L_h=0.11731666158688395,A_h=0.008129478736556754,K_h=-0.5987738608098876,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.051, MAE_g(kcal/mol): 0.034, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.204, MAE_h(kcal/mol): 0.126)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.051, MAE_g(kcal/mol): 0.034, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.204, MAE_h(kcal/mol): 0.126)"""), +) + +entry( + index = 1595, + label = "C=CC=C + [O][O] <=> [CH]=CC=C + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.3279867151575824,B_g=0.38852164338705547,E_g=-0.11864347461782783,L_g=-0.012359153426361305,A_g=0.01933041968286759,K_g=1.065203619627173,S_h=0.3752535130776167,B_h=0.7345999307013756,E_h=0.1545553919581268,L_h=0.10062520704843514,A_h=-0.36032136863544695,K_h=0.08280486186487383,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.066, MAE_g(kcal/mol): 0.054000000000000006, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.455, MAE_h(kcal/mol): 0.282)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.066, MAE_g(kcal/mol): 0.054000000000000006, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.455, MAE_h(kcal/mol): 0.282)"""), +) + +entry( + index = 1596, + label = "C=O + [C]=O <=> [CH]=O + [CH]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5394997714827479,B_g=0.07689651212486956,E_g=-0.37679290941186094,L_g=0.25829604396872297,A_g=-0.11542540323338381,K_g=-0.11467769644246516,S_h=-0.5556121197811715,B_h=0.4532642549301297,E_h=-0.19284970838713716,L_h=0.20562669796136473,A_h=0.123708821603365,K_h=-1.121912048397239,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.125, MAE_g(kcal/mol): 0.106, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.2, MAE_h(kcal/mol): 0.16399999999999998)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.125, MAE_g(kcal/mol): 0.106, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.2, MAE_h(kcal/mol): 0.16399999999999998)"""), +) + +entry( + index = 1597, + label = "O + [C]=O <=> [CH]=O + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.029006625212403134,B_g=1.0951192217226537,E_g=-0.7126305458740891,L_g=0.11907597168316313,A_g=-1.9870454577837957,K_g=1.1772863336776265,S_h=0.6267395608819921,B_h=-0.20690219778116717,E_h=-0.55650643574678,L_h=0.1282830278536909,A_h=-2.7914093642613755,K_h=-0.08106021268606364,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.363, MAE_g(kcal/mol): 0.27399999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.564, MAE_h(kcal/mol): 0.441)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.363, MAE_g(kcal/mol): 0.27399999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.564, MAE_h(kcal/mol): 0.441)"""), +) + +entry( + index = 1598, + label = "[H][H] + C[CH]C <=> [H] + CCC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.06578353668337268,B_g=0.00885519415127192,E_g=-0.05110795829691045,L_g=0.058218503269372175,A_g=0.10077914668185955,K_g=1.2291493292241902,S_h=0.14276068385432172,B_h=0.10442971513163889,E_h=0.22919412279277138,L_h=0.07960145139789883,A_h=0.07990933066474767,K_h=0.14789933542720385,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.040999999999999995, MAE_g(kcal/mol): 0.034, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.215, MAE_h(kcal/mol): 0.136)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.040999999999999995, MAE_g(kcal/mol): 0.034, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.215, MAE_h(kcal/mol): 0.136)"""), +) + +entry( + index = 1599, + label = "[H][H] + [CH2]CC <=> [H] + CCC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.055520894455077414,B_g=-0.01614167013336156,E_g=-0.05703829941311822,L_g=0.09318479143292106,A_g=0.10700270614744721,K_g=1.2214450170942341,S_h=0.03460709568555855,B_h=0.06746954219230691,E_h=0.1606030204140865,L_h=0.11700878232003509,A_h=0.17675935146491706,K_h=0.15327256167958986,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.03, MAE_g(kcal/mol): 0.024, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.188, MAE_h(kcal/mol): 0.12)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.03, MAE_g(kcal/mol): 0.024, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.188, MAE_h(kcal/mol): 0.12)"""), +) + +entry( + index = 1600, + label = "CC(C)(C)OO + [H] <=> [H][H] + CC(C)(C)O[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5763133352473899,B_g=-2.6292156343019033,E_g=-0.08874986389855061,L_g=0.4805189005049881,A_g=0.047985182876014894,K_g=-0.17134214246012405,S_h=-0.1957599005047323,B_h=-5.023856589099915,E_h=0.073773736703974,L_h=0.6853025957118858,A_h=0.8682195325137798,K_h=-2.4766614575782944,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.281, MAE_g(kcal/mol): 0.207, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.685, MAE_h(kcal/mol): 0.504)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.281, MAE_g(kcal/mol): 0.207, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.685, MAE_h(kcal/mol): 0.504)"""), +) + +entry( + index = 1601, + label = "CC(C)COO + [H] <=> [H][H] + CC(C)CO[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3989822080011821,B_g=-2.9491095230166016,E_g=0.04280254855072577,L_g=0.420958923287203,A_g=0.23002979508850402,K_g=-0.02968102741597682,S_h=0.13797389430069543,B_h=-5.584841935133473,E_h=0.15879972756540034,L_h=0.5940457149261372,A_h=1.1388014253215193,K_h=-2.2555968135220796,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.292, MAE_g(kcal/mol): 0.218, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.711, MAE_h(kcal/mol): 0.525)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.292, MAE_g(kcal/mol): 0.218, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.711, MAE_h(kcal/mol): 0.525)"""), +) + +entry( + index = 1602, + label = "CC(C)OO + [H] <=> [H][H] + CC(C)O[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6005844841173082,B_g=-2.673117751662804,E_g=-0.048476323611226155,L_g=0.47988115059508685,A_g=0.025737240616817644,K_g=-0.1640703273955034,S_h=-0.2046297555734732,B_h=-5.147074269968068,E_h=0.08936562243224831,L_h=0.6773490479849569,A_h=0.9732063625092405,K_h=-2.4447373097895615,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.29100000000000004, MAE_g(kcal/mol): 0.215, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6990000000000001, MAE_h(kcal/mol): 0.516)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.29100000000000004, MAE_g(kcal/mol): 0.215, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6990000000000001, MAE_h(kcal/mol): 0.516)"""), +) + +entry( + index = 1603, + label = "CCCCOO + [H] <=> [H][H] + CCCCO[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.328778404700908,B_g=-2.8692295141867916,E_g=0.018238181331427596,L_g=0.40961870362493674,A_g=0.29725010168383803,K_g=0.024168522447635364,S_h=0.16488400831503253,B_h=-5.413954281114888,E_h=0.15204104461219442,L_h=0.62502423353812,A_h=1.1000892727446425,K_h=-2.3015734507048426,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.289, MAE_g(kcal/mol): 0.21100000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7140000000000001, MAE_h(kcal/mol): 0.535)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.289, MAE_g(kcal/mol): 0.21100000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7140000000000001, MAE_h(kcal/mol): 0.535)"""), +) + +entry( + index = 1604, + label = "CCCOO + [H] <=> [H][H] + CCCO[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3547502199972295,B_g=-2.804193684294338,E_g=0.024447079879546234,L_g=0.4097726432583612,A_g=0.2281018844413314,K_g=0.058636339417238476,S_h=0.13405942933647422,B_h=-5.3538151976570765,E_h=0.15176981763901806,L_h=0.6315043590594149,A_h=1.058943407867913,K_h=-2.2632864647345667,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.287, MAE_g(kcal/mol): 0.214, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.713, MAE_h(kcal/mol): 0.54)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.287, MAE_g(kcal/mol): 0.214, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.713, MAE_h(kcal/mol): 0.54)"""), +) + +entry( + index = 1605, + label = "CCOO + [H] <=> [H][H] + CCO[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.519766176569483,B_g=-2.619781333910607,E_g=-0.014558291046710291,L_g=0.4466008679404722,A_g=0.04808047883956334,K_g=-0.021976715286020874,S_h=-0.07006452458431871,B_h=-5.113588734468889,E_h=0.12074731627462837,L_h=0.6408360330284293,A_h=0.9755960920566863,K_h=-2.2441832892724682,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.287, MAE_g(kcal/mol): 0.21600000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.698, MAE_h(kcal/mol): 0.526)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.287, MAE_g(kcal/mol): 0.21600000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.698, MAE_h(kcal/mol): 0.526)"""), +) + +entry( + index = 1606, + label = "COO + [H] <=> [H][H] + CO[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4487853446433522,B_g=-2.6275222983342346,E_g=0.02725464557485844,L_g=0.4152558263917646,A_g=0.05290392068686212,K_g=-0.025744571075552135,S_h=0.0262650336457014,B_h=-5.17144804526027,E_h=0.1360386531947883,L_h=0.6296350920821183,A_h=0.9875813920875883,K_h=-2.3582159053462974,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.28600000000000003, MAE_g(kcal/mol): 0.222, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7170000000000001, MAE_h(kcal/mol): 0.5479999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.28600000000000003, MAE_g(kcal/mol): 0.222, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7170000000000001, MAE_h(kcal/mol): 0.5479999999999999)"""), +) + +entry( + index = 1607, + label = "O + [H] <=> [OH] + [H][H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3621613137778056,B_g=-1.3725331020709441,E_g=-0.38023822501707427,L_g=0.3170350098082444,A_g=-1.1919839034402924,K_g=0.3701295224222035,S_h=0.11151093826916261,B_h=-3.4424127435545517,E_h=-0.24312199438831497,L_h=0.4031312476449072,A_h=-1.6121657981016388,K_h=-1.4240075833045793,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.27399999999999997, MAE_g(kcal/mol): 0.203, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.584, MAE_h(kcal/mol): 0.467)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.27399999999999997, MAE_g(kcal/mol): 0.203, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.584, MAE_h(kcal/mol): 0.467)"""), +) + +entry( + index = 1608, + label = "[OH] + [OH] <=> [O] + O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.9543964053965223,B_g=-2.740022848532554,E_g=-0.02025405748341417,L_g=0.5218773486850181,A_g=0.10630631256767002,K_g=-0.9832784128104389,S_h=-0.3477642928232543,B_h=-5.5262349175511725,E_h=-0.056334575374606545,L_h=0.6348470482423454,A_h=1.4532707745726896,K_h=-3.0939740485277234,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.303, MAE_g(kcal/mol): 0.25, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.762, MAE_h(kcal/mol): 0.61)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.303, MAE_g(kcal/mol): 0.25, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.762, MAE_h(kcal/mol): 0.61)"""), +) + +entry( + index = 1609, + label = "CC(=O)COO + [O][O] <=> [O]O + CC(=O)CO[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5318760943988714,B_g=0.03496628816354889,E_g=-0.6665879345627158,L_g=0.3339903608611351,A_g=0.16830000208530796,K_g=-0.39416609661261787,S_h=-0.5399395990068176,B_h=0.2554518259797383,E_h=-0.4391164695725512,L_h=0.41966143209119705,A_h=0.1929669957268891,K_h=-1.5021282820381097,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.11599999999999999, MAE_g(kcal/mol): 0.09699999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.40700000000000003, MAE_h(kcal/mol): 0.261)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.11599999999999999, MAE_g(kcal/mol): 0.09699999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.40700000000000003, MAE_h(kcal/mol): 0.261)"""), +) + +entry( + index = 1610, + label = "O + [O][O] <=> [O]O + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.13297452144376873,B_g=-2.0261168028386627,E_g=-0.3312341083769644,L_g=0.25676397809321316,A_g=-0.6025710384343569,K_g=-0.04171764065802028,S_h=0.9023941311340031,B_h=-4.5102040151150025,E_h=-0.15297934333021002,L_h=0.2962531592959465,A_h=-0.8955328217585143,K_h=-1.5342723435888774,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.251, MAE_g(kcal/mol): 0.193, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.608, MAE_h(kcal/mol): 0.474)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.251, MAE_g(kcal/mol): 0.193, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.608, MAE_h(kcal/mol): 0.474)"""), +) + +entry( + index = 1611, + label = "OO + [O][O] <=> [O]O + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.07484398367921051,B_g=-1.4007626986574904,E_g=-0.441696791047094,L_g=0.2634200346241361,A_g=-0.21355092385335558,K_g=0.16978808520841077,S_h=0.7848795471612878,B_h=-3.5969974573476162,E_h=-0.38620521842695454,L_h=0.43649216534560137,A_h=0.27015672620113856,K_h=-1.7068533335751315,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.153, MAE_g(kcal/mol): 0.12, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.517, MAE_h(kcal/mol): 0.418)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.153, MAE_g(kcal/mol): 0.12, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.517, MAE_h(kcal/mol): 0.418)"""), +) + +entry( + index = 1612, + label = "OCCCCOO + [O]O <=> [O]OCCCCO + OO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.638057789168055,B_g=-5.142881247571936,E_g=0.1933408491223484,L_g=0.6453222737739411,A_g=0.5620995757612011,K_g=-2.120782346935952,S_h=-0.4168611968546194,B_h=-9.190657934338688,E_h=0.28071258677881367,L_h=0.9841873896935165,A_h=1.827043534985938,K_h=-4.521214364134216,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.62, MAE_g(kcal/mol): 0.455, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.319, MAE_h(kcal/mol): 0.9640000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.62, MAE_g(kcal/mol): 0.455, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.319, MAE_h(kcal/mol): 0.9640000000000001)"""), +) + +entry( + index = 1613, + label = "OCCCCOO + [O][O] <=> [O]OCCCCO + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.25033516578305964,B_g=1.8940072755255648,E_g=-0.4176235645630071,L_g=0.03723139991250834,A_g=0.5483036524228784,K_g=0.7185462260728279,S_h=-0.764940699403457,B_h=3.303698472921672,E_h=-0.18862003369733257,L_h=0.1602291670186272,A_h=0.7910298020395304,K_h=0.49627938678415584,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.23399999999999999, MAE_g(kcal/mol): 0.198, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.711, MAE_h(kcal/mol): 0.546)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.23399999999999999, MAE_g(kcal/mol): 0.198, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.711, MAE_h(kcal/mol): 0.546)"""), +) + +entry( + index = 1614, + label = "OCOO + [O][O] <=> [O]OCO + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.2479894189880207,B_g=-3.15490482152886,E_g=-0.3568613921127645,L_g=0.4810906762862788,A_g=0.15792007251726073,K_g=-0.6778841714725751,S_h=0.47793124857171077,B_h=-6.673854884730291,E_h=-0.33757495518230396,L_h=0.7690750781297131,A_h=0.9396988356338566,K_h=-2.9175958809170006,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.376, MAE_g(kcal/mol): 0.271, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.93, MAE_h(kcal/mol): 0.706)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.376, MAE_g(kcal/mol): 0.271, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.93, MAE_h(kcal/mol): 0.706)"""), +) + +entry( + index = 1615, + label = "C#C + C[CH2] <=> [CH]=CCC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.14458596807921137,B_g=-0.26183665553748486,E_g=-0.1736219151265525,L_g=0.13048216547403987,A_g=0.3958154498278796,K_g=0.4850271326267035,S_h=0.024982203367164488,B_h=-0.5198394811568279,E_h=-0.08064237653819734,L_h=0.2081263843898281,A_h=0.5616084350259897,K_h=-0.5860555149055359,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.084, MAE_g(kcal/mol): 0.06, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.163, MAE_h(kcal/mol): 0.114)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.084, MAE_g(kcal/mol): 0.06, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.163, MAE_h(kcal/mol): 0.114)"""), +) + +entry( + index = 1616, + label = "C#C + [CH3] <=> [CH]=CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.16571235015203062,B_g=-0.21305245265940984,E_g=-0.17063841842161237,L_g=0.14182971559504062,A_g=0.29419330039155295,K_g=0.7260746071931559,S_h=0.021969384827286376,B_h=-0.43422705359664193,E_h=-0.06862042421362288,L_h=0.183371425243433,A_h=0.5246702534628612,K_h=-0.24382571842682663,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.064, MAE_g(kcal/mol): 0.047, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.126, MAE_h(kcal/mol): 0.09300000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.064, MAE_g(kcal/mol): 0.047, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.126, MAE_h(kcal/mol): 0.09300000000000001)"""), +) + +entry( + index = 1617, + label = "C#C + [C]#C <=> [CH]=CC#C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.7182310163472445,B_g=-0.24387703163796812,E_g=-0.0696686798126559,L_g=-0.040618071847845785,A_g=0.4369393233284057,K_g=1.5903430224490422,S_h=0.8904088311031013,B_h=-0.16664331841131175,E_h=0.14764276937149645,L_h=0.008583967178095545,A_h=0.18698534139953985,K_h=0.9763951120587466,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.152, MAE_g(kcal/mol): 0.10099999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.213, MAE_h(kcal/mol): 0.154)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.152, MAE_g(kcal/mol): 0.10099999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.213, MAE_h(kcal/mol): 0.154)"""), +) + +entry( + index = 1618, + label = "C#C + [H] <=> [CH]=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.048732889666933545,B_g=0.12204480747063426,E_g=-0.13358294951873195,L_g=0.10029533640538278,A_g=0.03177020815530836,K_g=1.322656660841429,S_h=0.065109134479799,B_h=0.2654065889411847,E_h=0.034460486510868624,L_h=0.1376293627401741,A_h=0.017519796375446928,K_h=0.16904037841749212,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.028999999999999998, MAE_g(kcal/mol): 0.021, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.22899999999999998, MAE_h(kcal/mol): 0.142)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.028999999999999998, MAE_g(kcal/mol): 0.021, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.22899999999999998, MAE_h(kcal/mol): 0.142)"""), +) + +entry( + index = 1619, + label = "C#C + [OH] <=> [CH]=CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.27968632255598413,B_g=-2.252547342688529,E_g=0.5418821705714593,L_g=0.06621603374870798,A_g=3.0933802813702296,K_g=0.8003541455498102,S_h=0.9083391331676798,B_h=-4.053567749167004,E_h=0.5568949500597085,L_h=0.12723477225465787,A_h=5.21608320849462,K_h=-0.3332866368226235,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.504, MAE_g(kcal/mol): 0.321, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.919, MAE_h(kcal/mol): 0.6629999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.504, MAE_g(kcal/mol): 0.321, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.919, MAE_h(kcal/mol): 0.6629999999999999)"""), +) + +entry( + index = 1620, + label = "C#CC#C + [H] <=> C#C[C]=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.12190552875467883,B_g=0.06707369742064409,E_g=-0.12549745353458217,L_g=0.11019878615568772,A_g=0.04458385002320846,K_g=1.1664958984204474,S_h=-0.01371528829224318,B_h=0.16240631326277266,E_h=0.052427440869119844,L_h=0.13835507815488926,A_h=0.04770662544410401,K_h=0.0016713445914652298,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.028999999999999998, MAE_g(kcal/mol): 0.023, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.209, MAE_h(kcal/mol): 0.131)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.028999999999999998, MAE_g(kcal/mol): 0.023, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.209, MAE_h(kcal/mol): 0.131)"""), +) + +entry( + index = 1621, + label = "C#CC#C + [H] <=> [CH]=CC#C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.03409396357414379,B_g=0.07721905230918742,E_g=-0.11817432525882005,L_g=0.09013532059937046,A_g=0.08620619471768028,K_g=1.295467989395181,S_h=0.09475350960210333,B_h=0.16064700316649347,E_h=0.06300529282299847,L_h=0.12057138526500043,A_h=0.06073285061530451,K_h=0.154086242599119,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.026000000000000002, MAE_g(kcal/mol): 0.021, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.204, MAE_h(kcal/mol): 0.129)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.026000000000000002, MAE_g(kcal/mol): 0.021, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.204, MAE_h(kcal/mol): 0.129)"""), +) + +entry( + index = 1622, + label = "C#CC + [CH3] <=> C[C]=CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.16869584685697078,B_g=-0.19178679187063516,E_g=-0.2009571957474904,L_g=0.1328059208928753,A_g=0.3863298362254409,K_g=0.6098575144164464,S_h=0.05236879719924387,B_h=-0.4003749951607365,E_h=-0.15599949232882263,L_h=0.155178480950559,A_h=0.5577819355665825,K_h=-0.3136629987903759,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.078, MAE_g(kcal/mol): 0.055, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.09699999999999999, MAE_h(kcal/mol): 0.07400000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.078, MAE_g(kcal/mol): 0.055, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.09699999999999999, MAE_h(kcal/mol): 0.07400000000000001)"""), +) + +entry( + index = 1623, + label = "C#CC + [H] <=> C=[C]C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.10401187898377258,B_g=0.08329600260008511,E_g=-0.10239917806218332,L_g=0.06225025557334532,A_g=0.08643343893844967,K_g=1.436176144803844,S_h=0.24656730999352838,B_h=0.20384539648888206,E_h=0.07545241175417372,L_h=0.10239917806218332,A_h=-0.013458722236535797,K_h=0.3047858132629006,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.033, MAE_g(kcal/mol): 0.024, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.24, MAE_h(kcal/mol): 0.14800000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.033, MAE_g(kcal/mol): 0.024, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.24, MAE_h(kcal/mol): 0.14800000000000002)"""), +) + +entry( + index = 1624, + label = "C#CC + [H] <=> [CH]=CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.06679513998873322,B_g=0.11469235735993415,E_g=-0.15456272241686128,L_g=0.10684143605528826,A_g=0.051305880682741854,K_g=1.1739069922010235,S_h=0.04590333259541785,B_h=0.26863199078436323,E_h=0.02424182703498033,L_h=0.1210918478351497,A_h=0.0859203068270349,K_h=0.02347945932659268,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.03, MAE_g(kcal/mol): 0.022000000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.193, MAE_h(kcal/mol): 0.11800000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.03, MAE_g(kcal/mol): 0.022000000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.193, MAE_h(kcal/mol): 0.11800000000000001)"""), +) + +entry( + index = 1625, + label = "C#CC=C + [H] <=> C=[C]C=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.0035772638624343516,B_g=0.07383238037384998,E_g=-0.10884265128980584,L_g=0.0839997266385968,A_g=0.0429564881841502,K_g=1.252416205247482,S_h=0.11343151845760074,B_h=0.20395535336989953,E_h=0.07238094954441965,L_h=0.11656162433723077,A_h=0.006853978916754342,K_h=0.0822550774597866,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.027999999999999997, MAE_g(kcal/mol): 0.019, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.23199999999999998, MAE_h(kcal/mol): 0.14300000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.027999999999999997, MAE_g(kcal/mol): 0.019, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.23199999999999998, MAE_h(kcal/mol): 0.14300000000000002)"""), +) + +entry( + index = 1626, + label = "C#CC=C + [H] <=> [CH]=CC=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.06186907171915149,B_g=0.11538875093971132,E_g=-0.1232689940792952,L_g=0.09552320776922547,A_g=0.08858126334765719,K_g=1.2848461546888954,S_h=0.06164915795711659,B_h=0.22841709416691475,E_h=0.05442132564490292,L_h=0.11670823351192071,A_h=0.07520317615720086,K_h=0.15112473727038234,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.027000000000000003, MAE_g(kcal/mol): 0.02, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.182, MAE_h(kcal/mol): 0.114)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.027000000000000003, MAE_g(kcal/mol): 0.02, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.182, MAE_h(kcal/mol): 0.114)"""), +) + +entry( + index = 1627, + label = "C=C(C)C + [CH]=O <=> [CH2]C(C)(C)C=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.19001282085688695,B_g=-0.48082677977183697,E_g=-0.18301956322417715,L_g=0.06389227832987256,A_g=0.6045722536688743,K_g=0.5035658627662454,S_h=0.3928026312880015,B_h=-0.7190080449731012,E_h=-0.06131928731406425,L_h=0.11160623423271107,A_h=0.629437169696287,K_h=-0.528416117876189,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.13699999999999998, MAE_g(kcal/mol): 0.085, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.12300000000000001, MAE_h(kcal/mol): 0.099)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.13699999999999998, MAE_g(kcal/mol): 0.085, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.12300000000000001, MAE_h(kcal/mol): 0.099)"""), +) + +entry( + index = 1628, + label = "C=C(C)C + [H] <=> [CH2]C(C)C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.10769909972722437,B_g=0.04208416359474511,E_g=-0.11427452121206784,L_g=0.06241885612423874,A_g=0.05873896583952143,K_g=1.187864185631505,S_h=0.2253236405809572,B_h=0.15009847304755283,E_h=0.13080470565835772,L_h=0.0759655438655885,A_h=0.027892395484759646,K_h=0.03489298357620392,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.037000000000000005, MAE_g(kcal/mol): 0.027999999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.23399999999999999, MAE_h(kcal/mol): 0.146)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.037000000000000005, MAE_g(kcal/mol): 0.027999999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.23399999999999999, MAE_h(kcal/mol): 0.146)"""), +) + +entry( + index = 1629, + label = "C=C(C)C + [OH] <=> C[C](C)CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.49191043337839585,B_g=-2.3931821935098467,E_g=1.0312782566039227,L_g=-0.15349980590035928,A_g=4.471528514831799,K_g=1.1846241228708576,S_h=1.0171744539987513,B_h=-4.802740631832559,E_h=1.2445506230253673,L_h=-0.017519796375446928,A_h=7.403712008630447,K_h=-0.10882799037233684,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.5770000000000001, MAE_g(kcal/mol): 0.41600000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.878, MAE_h(kcal/mol): 0.7)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.5770000000000001, MAE_g(kcal/mol): 0.41600000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.878, MAE_h(kcal/mol): 0.7)"""), +) + +entry( + index = 1630, + label = "C=C(C)C + [OH] <=> [CH2]C(C)(C)O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.3084803644650868,B_g=-2.3765273912650704,E_g=0.8402098496892684,L_g=-0.08196185911040672,A_g=4.038980136285356,K_g=0.8187609274321312,S_h=0.7283323884833809,B_h=-4.633201782221121,E_h=1.0224743756637924,L_h=0.05225884031822641,A_h=6.935163747238892,K_h=-0.5344490854146797,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.515, MAE_g(kcal/mol): 0.364, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.815, MAE_h(kcal/mol): 0.65)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.515, MAE_g(kcal/mol): 0.364, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.815, MAE_h(kcal/mol): 0.65)"""), +) + +entry( + index = 1631, + label = "C=C(C)C + [O]O <=> C[C](C)COO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.8149124365965205,B_g=-3.048202664189527,E_g=0.22316115525428068,L_g=0.014829518019886667,A_g=1.5303578786246563,K_g=0.0044495884518394495,S_h=1.4638632874440374,B_h=-4.239387547627759,E_h=0.19553265628396294,L_h=-0.027701803557662733,A_h=1.7630486302337827,K_h=-0.8772726490508832,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.527, MAE_g(kcal/mol): 0.389, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.731, MAE_h(kcal/mol): 0.578)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.527, MAE_g(kcal/mol): 0.389, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.731, MAE_h(kcal/mol): 0.578)"""), +) + +entry( + index = 1632, + label = "C=C(C)C + [O]O <=> [CH2]C(C)(C)OO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.10958302762199001,B_g=-2.3137493426628413,E_g=0.08141207470531948,L_g=0.15121270277519633,A_g=1.1913828058240636,K_g=-0.4245801699020444,S_h=0.3945252890906082,B_h=-3.1310588392655423,E_h=0.09698196905739032,L_h=0.1518944354375045,A_h=1.6140204041614663,K_h=-1.4220650117399378,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.40399999999999997, MAE_g(kcal/mol): 0.321, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.562, MAE_h(kcal/mol): 0.45399999999999996)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.40399999999999997, MAE_g(kcal/mol): 0.321, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.562, MAE_h(kcal/mol): 0.45399999999999996)"""), +) + +entry( + index = 1633, + label = "C=C(C)C=O + [CH3] <=> [CH2]C(C)(C)C=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.10791901348925928,B_g=-0.2543009439584223,E_g=-0.31760678558953515,L_g=0.10137291383935379,A_g=0.7023605731870594,K_g=0.42022587741375333,S_h=0.25632415056914337,B_h=-0.33382176031024163,E_h=-0.2074886344799269,L_h=0.1580007075633402,A_h=0.8099130637395937,K_h=-0.6576887576590369,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.111, MAE_g(kcal/mol): 0.077, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.12, MAE_h(kcal/mol): 0.08900000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.111, MAE_g(kcal/mol): 0.077, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.12, MAE_h(kcal/mol): 0.08900000000000001)"""), +) + +entry( + index = 1634, + label = "C=C(C)C=O + [H] <=> C=C(C)C[O]", + degeneracy = 1.0, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.07690384258360405,B_g=-0.07254955009531307,E_g=-0.1723024325543431,L_g=0.07088553596258233,A_g=0.5179555532620623,K_g=1.110740429285866,S_h=0.2638745230656749,B_h=-0.12187620691974083,E_h=-0.06998388953823925,L_h=0.11835025626844797,A_h=0.6441787222113597,K_h=-0.05307252123775555,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.07, MAE_g(kcal/mol): 0.052000000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.18, MAE_h(kcal/mol): 0.11699999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.07, MAE_g(kcal/mol): 0.052000000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.18, MAE_h(kcal/mol): 0.11699999999999999)"""), +) + +entry( + index = 1635, + label = "C=C(C)C=O + [H] <=> C[C](C)C=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.042641278458566856,B_g=0.02578855382795912,E_g=-0.21209949302392525,L_g=0.11717738287092849,A_g=0.02487224648614704,K_g=0.9367153389289162,S_h=0.020151431061131212,B_h=0.19888267592562786,E_h=0.014756213432541701,L_h=0.14699768900286075,A_h=-0.08270956590132539,K_h=-0.35914116477919306,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.045, MAE_g(kcal/mol): 0.035, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.28300000000000003, MAE_h(kcal/mol): 0.17300000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.045, MAE_g(kcal/mol): 0.035, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.28300000000000003, MAE_h(kcal/mol): 0.17300000000000001)"""), +) + +entry( + index = 1636, + label = "C=C(C)C=O + [O]O <=> [CH2]C(C)(C=O)OO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.20339090804734328,B_g=-4.2862071875649885,E_g=-0.3398547278487324,L_g=0.47510902195892957,A_g=0.832454224348171,K_g=-1.8107112729254797,S_h=0.8642317629622137,B_h=-6.193145392298206,E_h=-0.08405837030847277,L_h=0.4896673130056398,A_h=1.0525732392276355,K_h=-3.3930934171888585,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.61, MAE_g(kcal/mol): 0.483, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.042, MAE_h(kcal/mol): 0.821)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.61, MAE_g(kcal/mol): 0.483, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.042, MAE_h(kcal/mol): 0.821)"""), +) + +entry( + index = 1637, + label = "C=C(C)CO + [H] <=> C[C](C)CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.2228386150699628,B_g=-0.9952857042175444,E_g=-0.24385504026176463,L_g=0.17653210724414764,A_g=0.03856554340218673,K_g=0.6952353672971286,S_h=0.6012295644859439,B_h=-1.7413651332971414,E_h=0.04884284654795099,L_h=0.22404814076115478,A_h=-0.09341936611242495,K_h=-0.7665680612425151,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.14, MAE_g(kcal/mol): 0.10099999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.37799999999999995, MAE_h(kcal/mol): 0.3)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.14, MAE_g(kcal/mol): 0.10099999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.37799999999999995, MAE_h(kcal/mol): 0.3)"""), +) + +entry( + index = 1638, + label = "C=C(C)CO + [H] <=> [CH2]C(C)CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.06637730384086692,B_g=-0.8301158080118665,E_g=-0.2434152127376948,L_g=0.21078001045171588,A_g=0.07779815854921265,K_g=0.5131907550846395,S_h=0.12597393335232446,B_h=-1.3631501148907885,E_h=-0.0012315170673954327,L_h=0.2606197993875584,A_h=0.06112869538696732,K_h=-0.9848544614383556,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.11, MAE_g(kcal/mol): 0.075, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.297, MAE_h(kcal/mol): 0.22399999999999998)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.11, MAE_g(kcal/mol): 0.075, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.297, MAE_h(kcal/mol): 0.22399999999999998)"""), +) + +entry( + index = 1639, + label = "C=C(C)CO + [O]O <=> C[C](CO)COO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.31479921989422294,B_g=-3.890736269297631,E_g=0.14040760660054832,L_g=0.4102271316999,A_g=1.4930751655010064,K_g=-1.2042844131967776,S_h=0.1612334398652532,B_h=-6.805333992592222,E_h=0.02407322648408691,L_h=0.6063315637651536,A_h=2.617215673353533,K_h=-3.0111765171215845,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.524, MAE_g(kcal/mol): 0.39399999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.995, MAE_h(kcal/mol): 0.765)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.524, MAE_g(kcal/mol): 0.39399999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.995, MAE_h(kcal/mol): 0.765)"""), +) + +entry( + index = 1640, + label = "C=C(C)CO + [O]O <=> [CH2]C(C)(CO)OO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.30356162665423964,B_g=-3.511099141896785,E_g=0.016178322427034045,L_g=0.40472928764902744,A_g=1.366140942054463,K_g=-1.3548666965208072,S_h=0.20064931648064152,B_h=-6.114064403470457,E_h=-0.08798016573142846,L_h=0.5694300344956976,A_h=2.4429266864821404,K_h=-3.186015288398063,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.465, MAE_g(kcal/mol): 0.354, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.883, MAE_h(kcal/mol): 0.6779999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.465, MAE_g(kcal/mol): 0.354, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.883, MAE_h(kcal/mol): 0.6779999999999999)"""), +) + +entry( + index = 1641, + label = "C=C(C)COO + [O]O <=> C[C](COO)COO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.44299428224309984,B_g=-5.4713884252996685,E_g=0.20255523575161063,L_g=0.5679859341250018,A_g=1.616336829121567,K_g=-1.959211705968912,S_h=0.02259247381971859,B_h=-9.44200470342711,E_h=0.06601078090414209,L_h=0.8686080468267081,A_h=2.9284156380091173,K_h=-4.168985821941653,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.696, MAE_g(kcal/mol): 0.53, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.3519999999999999, MAE_h(kcal/mol): 1.032)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.696, MAE_g(kcal/mol): 0.53, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.3519999999999999, MAE_h(kcal/mol): 1.032)"""), +) + +entry( + index = 1642, + label = "C=C(C)COO + [O]O <=> [CH2]C(C)(COO)OO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.28352748293286034,B_g=-5.334499438891679,E_g=0.015591885728274314,L_g=0.5854104345369002,A_g=1.57195090148419,K_g=-2.019995869795358,S_h=0.15406425122291548,B_h=-8.929920847611378,E_h=-0.033881380270843385,L_h=0.8385824878502102,A_h=2.6683896057790535,K_h=-4.036429136645751,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.7090000000000001, MAE_g(kcal/mol): 0.529, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.314, MAE_h(kcal/mol): 0.995)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.7090000000000001, MAE_g(kcal/mol): 0.529, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.314, MAE_h(kcal/mol): 0.995)"""), +) + +entry( + index = 1643, + label = "C=C(C)O + [CH3] <=> [CH2]C(C)(C)O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.06871572017717134,B_g=-0.3745424585803704,E_g=-0.26446829022316914,L_g=0.11258118524439911,A_g=0.525183385574276,K_g=0.35007338732462073,S_h=0.2330499440871166,B_h=-0.48974794805171934,E_h=-0.12919200473676848,L_h=0.13408875117141222,A_h=0.6807137285440908,K_h=-0.715152223678756,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.09699999999999999, MAE_g(kcal/mol): 0.065, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.102, MAE_h(kcal/mol): 0.08)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.09699999999999999, MAE_g(kcal/mol): 0.065, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.102, MAE_h(kcal/mol): 0.08)"""), +) + +entry( + index = 1644, + label = "C=C(C)O + [H] <=> C[C](C)O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.39825649258646695,B_g=0.5253080033727625,E_g=-0.17897315000273503,L_g=0.012769659115493114,A_g=-0.1517331653453456,K_g=1.475372107657197,S_h=0.4535281514445715,B_h=0.922508909901462,E_h=0.24661129274593535,L_h=0.026015798048728514,A_h=-0.40467064397915153,K_h=0.4239644113683466,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.11599999999999999, MAE_g(kcal/mol): 0.09, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.46399999999999997, MAE_h(kcal/mol): 0.3)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.11599999999999999, MAE_g(kcal/mol): 0.09, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.46399999999999997, MAE_h(kcal/mol): 0.3)"""), +) + +entry( + index = 1645, + label = "C=C(C)O + [H] <=> [CH2]C(C)O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.301721681511881,B_g=0.34601964364444404,E_g=-0.16333728152205373,L_g=0.01994617821656531,A_g=0.0950320670340142,K_g=1.412278849329385,S_h=0.42270357246601314,B_h=0.593466608686112,E_h=0.11058730046861603,L_h=0.04305178414769866,A_h=-0.08477675526445344,K_h=0.33312536673046445,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.062, MAE_g(kcal/mol): 0.049, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.314, MAE_h(kcal/mol): 0.2)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.062, MAE_g(kcal/mol): 0.049, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.314, MAE_h(kcal/mol): 0.2)"""), +) + +entry( + index = 1646, + label = "C=C(O)CC + [H] <=> CC[C](C)O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.3716249360040408,B_g=0.568594362199965,E_g=-0.1742669954951882,L_g=0.008503332132016081,A_g=-0.1488669559801574,K_g=1.4571632481607077,S_h=0.4442257993104953,B_h=0.9467214151015043,E_h=0.24375974429821617,L_h=0.008129478736556754,A_h=-0.40528640251284925,K_h=0.4256357559598118,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.115, MAE_g(kcal/mol): 0.091, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.433, MAE_h(kcal/mol): 0.28800000000000003)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.115, MAE_g(kcal/mol): 0.091, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.433, MAE_h(kcal/mol): 0.28800000000000003)"""), +) + +entry( + index = 1647, + label = "C=C(O)CC + [O]O <=> [CH2]C(O)(CC)OO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.9565515602644642,B_g=-3.5877904011770885,E_g=0.0952886330897216,L_g=0.14394088771057564,A_g=1.5990149551319517,K_g=-0.7924005978228813,S_h=1.6755376138613618,B_h=-4.7496021364661924,E_h=0.4012326588326726,L_h=0.04483308562018134,A_h=2.235885209985018,K_h=-1.925660196341121,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.637, MAE_g(kcal/mol): 0.441, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.052, MAE_h(kcal/mol): 0.7020000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.637, MAE_g(kcal/mol): 0.441, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.052, MAE_h(kcal/mol): 0.7020000000000001)"""), +) + +entry( + index = 1648, + label = "C=C + C[C]=O <=> [CH2]CC(C)=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.052581380502544274,B_g=-0.2731182315298752,E_g=-0.22456860333130402,L_g=0.11042603037645711,A_g=0.513315372883126,K_g=0.34209051776275384,S_h=0.13968189118583313,B_h=-0.4311702523043568,E_h=-0.1262524907842353,L_h=0.1510294413068339,A_h=0.5367288580811082,K_h=-0.635829329712768,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.105, MAE_g(kcal/mol): 0.066, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.107, MAE_h(kcal/mol): 0.083)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.105, MAE_g(kcal/mol): 0.066, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.107, MAE_h(kcal/mol): 0.083)"""), +) + +entry( + index = 1649, + label = "C=C + [CH2]C=O <=> [CH2]CCC=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.09836742575821017,B_g=-0.23661987749081648,E_g=-0.014521638753037807,L_g=0.020774520053563426,A_g=1.1278203981372432,K_g=0.7143458732179613,S_h=0.2558330098339321,B_h=-0.42179459558293564,E_h=-0.0018179537661551623,L_h=0.12178091095619238,A_h=1.7422301274278122,K_h=-0.33119745608329193,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.132, MAE_g(kcal/mol): 0.087, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.16, MAE_h(kcal/mol): 0.12300000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.132, MAE_g(kcal/mol): 0.087, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.16, MAE_h(kcal/mol): 0.12300000000000001)"""), +) + +entry( + index = 1650, + label = "C=C + [CH2]CO <=> [CH2]CCCO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.022086672167038322,B_g=-1.8966315797525146,E_g=-0.10053724154362116,L_g=0.21126382072819266,A_g=0.9068803718795151,K_g=0.14228420403657943,S_h=0.6690216468625687,B_h=-4.2742072266166184,E_h=-0.1902107432427184,L_h=0.4334720163469888,A_h=1.8365951227169872,K_h=-1.6020204432130951,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.248, MAE_g(kcal/mol): 0.172, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.535, MAE_h(kcal/mol): 0.402)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.248, MAE_g(kcal/mol): 0.172, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.535, MAE_h(kcal/mol): 0.402)"""), +) + +entry( + index = 1651, + label = "C=C + [CH]=C <=> [CH2]CC=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.12742536418175476,B_g=-0.24015315860084385,E_g=-0.2144379093602297,L_g=0.13334837483922804,A_g=0.42840666936145155,K_g=0.4793167052725306,S_h=0.029908271636746222,B_h=-0.3720647635281106,E_h=-0.10657753954084641,L_h=0.19142759939264478,A_h=0.47977119371406945,K_h=-0.5395217628589514,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.084, MAE_g(kcal/mol): 0.057, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.141, MAE_h(kcal/mol): 0.1)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.084, MAE_g(kcal/mol): 0.057, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.141, MAE_h(kcal/mol): 0.1)"""), +) + +entry( + index = 1652, + label = "C=C + [CH]=O <=> [CH2]CC=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.05577746051078479,B_g=-0.3653134110336392,E_g=-0.15226095837422932,L_g=0.09476084006083783,A_g=0.43695398424587467,K_g=0.7206793895645663,S_h=0.24201509511940597,B_h=-0.5458112964531495,E_h=-0.03739267000466727,L_h=0.16176123289413694,A_h=0.4521573556612207,K_h=-0.293042418370237,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.092, MAE_g(kcal/mol): 0.059000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.156, MAE_h(kcal/mol): 0.10800000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.092, MAE_g(kcal/mol): 0.059000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.156, MAE_h(kcal/mol): 0.10800000000000001)"""), +) + +entry( + index = 1653, + label = "C=C + [H] <=> C[CH2]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.0017886319312171758,B_g=0.08563441893638954,E_g=-0.10760380376367591,L_g=0.08690258829745745,A_g=0.019806899500609872,K_g=1.2837978990898624,S_h=0.0696393579777179,B_h=0.26551654582220213,E_h=0.09781031089438842,L_h=0.1667166229986567,A_h=-0.08509929544877129,K_h=0.0023677381712424086,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.036000000000000004, MAE_g(kcal/mol): 0.025, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.354, MAE_h(kcal/mol): 0.21600000000000003)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.036000000000000004, MAE_g(kcal/mol): 0.025, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.354, MAE_h(kcal/mol): 0.21600000000000003)"""), +) + +entry( + index = 1654, + label = "C=C + [OH] <=> [CH2]CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.3985790327707849,B_g=-2.2064827400009523,E_g=0.6737571232050535,L_g=-0.053270443623586954,A_g=3.4749966326293893,K_g=1.0863006798650545,S_h=0.7685912678532363,B_h=-4.081855989423427,E_h=0.7481686098189287,L_h=0.1195597819596399,A_h=5.919125514343987,K_h=-0.1788558626629831,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.507, MAE_g(kcal/mol): 0.35600000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.765, MAE_h(kcal/mol): 0.626)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.507, MAE_g(kcal/mol): 0.35600000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.765, MAE_h(kcal/mol): 0.626)"""), +) + +entry( + index = 1655, + label = "C=C + [O]O <=> [CH2]COO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.14401419229792065,B_g=-2.057557140350919,E_g=0.05755143152453298,L_g=0.14273869247811824,A_g=0.9749070289356437,K_g=-0.041673657905613296,S_h=0.43476950754299465,B_h=-2.7106936831358333,E_h=0.10673147917427082,L_h=0.16694386721942608,A_h=1.122755051151706,K_h=-1.0416068729608285,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.35100000000000003, MAE_g(kcal/mol): 0.276, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.442, MAE_h(kcal/mol): 0.348)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.35100000000000003, MAE_g(kcal/mol): 0.276, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.442, MAE_h(kcal/mol): 0.348)"""), +) + +entry( + index = 1656, + label = "C=C=C + [CH2]O <=> [CH2]C(=C)CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.1529866737889445,B_g=-0.015628538021946796,E_g=-0.20174155483208153,L_g=0.11173085203119751,A_g=0.3379194867428253,K_g=0.2594982392011804,S_h=0.03574331678940553,B_h=-0.1558015699429912,E_h=-0.08556111434904458,L_h=0.10582983274992773,A_h=0.539338501390589,K_h=-0.7054686876904859,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.10400000000000001, MAE_g(kcal/mol): 0.069, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.11900000000000001, MAE_h(kcal/mol): 0.09300000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.10400000000000001, MAE_g(kcal/mol): 0.069, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.11900000000000001, MAE_h(kcal/mol): 0.09300000000000001)"""), +) + +entry( + index = 1657, + label = "C=C=C + [CH3] <=> C=[C]CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.06896495577414422,B_g=-0.20222536510855832,E_g=-0.1939566076560461,L_g=0.11406193790876742,A_g=0.34302881648076944,K_g=0.5377258004689998,S_h=0.07438949523767172,B_h=-0.29307174020517496,E_h=-0.037055468902880424,L_h=0.12402403132894836,A_h=0.4941828755860898,K_h=-0.4268306207335348,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.067, MAE_g(kcal/mol): 0.048, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.08800000000000001, MAE_h(kcal/mol): 0.065)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.067, MAE_g(kcal/mol): 0.048, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.08800000000000001, MAE_h(kcal/mol): 0.065)"""), +) + +entry( + index = 1658, + label = "C=C=C + [CH3] <=> [CH2]C(=C)C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.0698592717397528,B_g=-0.22871031251629462,E_g=-0.20518687043729494,L_g=0.11623175369417843,A_g=0.41757958181060006,K_g=0.5259237619064602,S_h=0.09703328226853179,B_h=-0.3514735049429095,E_h=-0.07361246661181509,L_h=0.131251863641162,A_h=0.5287826408129138,K_h=-0.45151960575131944,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08800000000000001, MAE_g(kcal/mol): 0.059000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.08900000000000001, MAE_h(kcal/mol): 0.068)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08800000000000001, MAE_g(kcal/mol): 0.059000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.08900000000000001, MAE_h(kcal/mol): 0.068)"""), +) + +entry( + index = 1659, + label = "C=C=C + [H] <=> C=[C]C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.05370294068892226,B_g=0.08988608500239759,E_g=-0.11181148707727698,L_g=0.0705190130258575,A_g=0.047596668563086565,K_g=1.3179285149576787,S_h=0.1775143887145702,B_h=0.2313492776607134,E_h=0.10110901732491191,L_h=0.10289764925612908,A_h=-0.054370012433761446,K_h=0.17373920246630445,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.031, MAE_g(kcal/mol): 0.023, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.25, MAE_h(kcal/mol): 0.154)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.031, MAE_g(kcal/mol): 0.023, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.25, MAE_h(kcal/mol): 0.154)"""), +) + +entry( + index = 1660, + label = "C=C=C + [H] <=> [CH2]C=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.05019165095509837,B_g=0.07195578293781885,E_g=-0.10847612835308101,L_g=0.06969067118885938,A_g=0.08763563417090713,K_g=1.3088314156681684,S_h=0.18554857148757847,B_h=0.16697318905436406,E_h=0.09078040096800617,L_h=0.09275229436758577,A_h=0.021727479689047986,K_h=0.17656142907908565,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.031, MAE_g(kcal/mol): 0.023, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.20600000000000002, MAE_h(kcal/mol): 0.128)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.031, MAE_g(kcal/mol): 0.023, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.20600000000000002, MAE_h(kcal/mol): 0.128)"""), +) + +entry( + index = 1661, + label = "C=C=C + [OH] <=> C=[C]CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.28412125009035455,B_g=-2.0830671367469673,E_g=0.8106167877781055,L_g=-0.06646526934568087,A_g=4.13322784423478,K_g=1.0628725337496032,S_h=0.5642474001704085,B_h=-3.754939521241081,E_h=0.9761018937093668,L_h=0.037561270555560695,A_h=6.802731679741475,K_h=-0.010203998558419297,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.552, MAE_g(kcal/mol): 0.377, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8490000000000001, MAE_h(kcal/mol): 0.6779999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.552, MAE_g(kcal/mol): 0.377, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8490000000000001, MAE_h(kcal/mol): 0.6779999999999999)"""), +) + +entry( + index = 1662, + label = "C=C=O + C[CH2] <=> [CH2]C(=O)CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.7682833885863876,B_g=-0.20850756824402195,E_g=-0.0384189342274968,L_g=-0.11678886855800019,A_g=0.6515238418633252,K_g=1.49047285265026,S_h=1.084966536375376,B_h=-0.5000985557848285,E_h=0.08879384665095759,L_h=-0.038059741749506465,A_h=0.4454866382128287,K_h=0.73038491692904,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.21600000000000003, MAE_g(kcal/mol): 0.142, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.207, MAE_h(kcal/mol): 0.163)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.21600000000000003, MAE_g(kcal/mol): 0.142, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.207, MAE_h(kcal/mol): 0.163)"""), +) + +entry( + index = 1663, + label = "C=C=O + [CH3] <=> [CH2]C(C)=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.49228428677385516,B_g=-0.1644368503322282,E_g=-0.12615719482068688,L_g=-0.030355429619550515,A_g=0.5042109431348812,K_g=1.3357195383063019,S_h=0.7748368186950274,B_h=-0.3704520626065213,E_h=0.0077702862585664195,L_h=0.01883194848892182,A_h=0.3438351669415641,K_h=0.5277710375075533,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.156, MAE_g(kcal/mol): 0.102, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.151, MAE_h(kcal/mol): 0.11699999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.156, MAE_g(kcal/mol): 0.102, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.151, MAE_h(kcal/mol): 0.11699999999999999)"""), +) + +entry( + index = 1664, + label = "C=C=O + [H] <=> C[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.411202082711588,B_g=0.11017679477948422,E_g=-0.036769581012235056,L_g=0.0037825167070002575,A_g=0.14223289082543797,K_g=1.7359259329161452,S_h=0.53386264871592,B_h=0.26898385280361903,E_h=0.33144669168026475,L_h=0.0007257154147151656,A_h=-0.026536260618877774,K_h=0.9014631628747221,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.091, MAE_g(kcal/mol): 0.071, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.304, MAE_h(kcal/mol): 0.196)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.091, MAE_g(kcal/mol): 0.071, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.304, MAE_h(kcal/mol): 0.196)"""), +) + +entry( + index = 1665, + label = "C=C=O + [O]O <=> O=[C]COO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.5255352475935319,B_g=-2.875489725946052,E_g=0.1616659369305885,L_g=0.12410466637502782,A_g=1.9374182521512537,K_g=-0.07545974221290823,S_h=0.9347874282817437,B_h=-3.74352599699147,E_h=0.160610350872821,L_h=0.07573829964481911,A_h=2.346333231737679,K_h=-0.7249163947131055,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.532, MAE_g(kcal/mol): 0.377, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.721, MAE_h(kcal/mol): 0.5479999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.532, MAE_g(kcal/mol): 0.377, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.721, MAE_h(kcal/mol): 0.5479999999999999)"""), +) + +entry( + index = 1666, + label = "C=CC(C)=O + [H] <=> C[CH]C(C)=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.16173191105919899,B_g=-0.012139239664326404,E_g=-0.3002555897649817,L_g=0.16636476097940084,A_g=0.009353665345217688,K_g=0.80640177400577,S_h=-0.09373457583800832,B_h=0.15830858683018903,E_h=-0.09193128298932213,L_h=0.18410447111688266,A_h=-0.1018127413634236,K_h=-0.418803768419261,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.055999999999999994, MAE_g(kcal/mol): 0.045, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.23800000000000002, MAE_h(kcal/mol): 0.149)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.055999999999999994, MAE_g(kcal/mol): 0.045, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.23800000000000002, MAE_h(kcal/mol): 0.149)"""), +) + +entry( + index = 1667, + label = "C=CC(C)=O + [O]O <=> [CH2]C(OO)C(C)=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.2736167027238209,B_g=-4.857968307938257,E_g=-0.2927638609383261,L_g=0.6425586908310359,A_g=0.6886746067297542,K_g=-2.247929153685796,S_h=0.15776613288383629,B_h=-7.487528473800681,E_h=-0.059120149693715256,L_h=0.7694416010664379,A_h=1.0631071084291073,K_h=-4.1278546179823925,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.638, MAE_g(kcal/mol): 0.48100000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.162, MAE_h(kcal/mol): 0.892)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.638, MAE_g(kcal/mol): 0.48100000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.162, MAE_h(kcal/mol): 0.892)"""), +) + +entry( + index = 1668, + label = "C=CC(C)O + [O]O <=> [CH2]C(OO)C(C)O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.1375267363178911,B_g=-3.48575774605163,E_g=-0.025414700432499788,L_g=0.38006229400744634,A_g=1.2948155785678108,K_g=-0.8999677492928848,S_h=0.5862094545389603,B_h=-6.3545107804206795,E_h=-0.19564261316498036,L_h=0.5626493601662882,A_h=2.1733857188147,K_h=-2.6386352737757313,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.46799999999999997, MAE_g(kcal/mol): 0.349, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.893, MAE_h(kcal/mol): 0.682)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.46799999999999997, MAE_g(kcal/mol): 0.349, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.893, MAE_h(kcal/mol): 0.682)"""), +) + +entry( + index = 1669, + label = "C=CC + [CH2]O <=> C[CH]CCO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.4281647642232132,B_g=-2.369446168127547,E_g=-0.2103035306339736,L_g=0.20292175868833545,A_g=0.599162375122816,K_g=-0.4598396764149731,S_h=1.2567338454421009,B_h=-3.6061312089307993,E_h=0.03404998082173681,L_h=0.11346084029253872,A_h=1.0245782173205928,K_h=-1.700813035577906,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.33299999999999996, MAE_g(kcal/mol): 0.27699999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7170000000000001, MAE_h(kcal/mol): 0.584)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.33299999999999996, MAE_g(kcal/mol): 0.27699999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7170000000000001, MAE_h(kcal/mol): 0.584)"""), +) + +entry( + index = 1670, + label = "C=CC + [CH3] <=> C[CH]CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.09837475621694468,B_g=-0.1872932206663887,E_g=-0.2175826761573287,L_g=0.12882548180004363,A_g=0.32859514323254563,K_g=0.44823556023826494,S_h=0.020906468310784368,B_h=-0.1912443379242824,E_h=-0.07233696679201267,L_h=0.15469467067408224,A_h=0.47537291847337143,K_h=-0.5902265459254645,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.063, MAE_g(kcal/mol): 0.048, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.12300000000000001, MAE_h(kcal/mol): 0.085)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.063, MAE_g(kcal/mol): 0.048, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.12300000000000001, MAE_h(kcal/mol): 0.085)"""), +) + +entry( + index = 1671, + label = "C=CC + [CH3] <=> [CH2]C(C)C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.04459851094067745,B_g=-0.18494014341261528,E_g=-0.23059424041106022,L_g=0.1156526474541532,A_g=0.4121183900534001,K_g=0.4537553956653409,S_h=0.0896295189466902,B_h=-0.21110255063603373,E_h=-0.09898318429190787,L_h=0.14861772038318452,A_h=0.4836929891370251,K_h=-0.6034653543999654,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.083, MAE_g(kcal/mol): 0.057999999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.115, MAE_h(kcal/mol): 0.083)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.083, MAE_g(kcal/mol): 0.057999999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.115, MAE_h(kcal/mol): 0.083)"""), +) + +entry( + index = 1672, + label = "C=CC + [CH]=O <=> C[CH]CC=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.24080556942821404,B_g=-0.44095641471490976,E_g=-0.13468251832890643,L_g=0.04084531606861518,A_g=0.6064268597287021,K_g=0.7631154151785674,S_h=0.5107277209498486,B_h=-0.7476041644963725,E_h=-0.02882336374404072,L_h=0.0735684838594081,A_h=0.6052759777073861,K_h=-0.12963183226083827,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.146, MAE_g(kcal/mol): 0.09, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.13, MAE_h(kcal/mol): 0.1)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.146, MAE_g(kcal/mol): 0.09, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.13, MAE_h(kcal/mol): 0.1)"""), +) + +entry( + index = 1673, + label = "C=CC + [CH]=O <=> [CH2]C(C)C=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.11930321590393253,B_g=-0.4252252502706801,E_g=-0.18491815203641176,L_g=0.08238702571700754,A_g=0.5327044362358695,K_g=0.588152026103602,S_h=0.3323556685633423,B_h=-0.6446918543227745,E_h=-0.07282810752722393,L_h=0.12029282783308956,A_h=0.5967653151166354,K_h=-0.37715943234858573,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.12, MAE_g(kcal/mol): 0.075, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.109, MAE_h(kcal/mol): 0.08800000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.12, MAE_g(kcal/mol): 0.075, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.109, MAE_h(kcal/mol): 0.08800000000000001)"""), +) + +entry( + index = 1674, + label = "C=CC + [OH] <=> C[CH]CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.41193512858503767,B_g=-2.222404496372279,E_g=0.8834155734703915,L_g=-0.11365143221963564,A_g=3.9602216876419236,K_g=1.129411107682629,S_h=0.7419817026470136,B_h=-4.231455991277033,E_h=1.082415536735771,L_h=0.02472563731145711,A_h=6.718966527782383,K_h=-0.08938028334971732,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.535, MAE_g(kcal/mol): 0.385, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.812, MAE_h(kcal/mol): 0.665)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.535, MAE_g(kcal/mol): 0.385, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.812, MAE_h(kcal/mol): 0.665)"""), +) + +entry( + index = 1675, + label = "C=CC + [O]O <=> C[CH]COO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.6699526151218497,B_g=-2.776792429544789,E_g=0.13732881393205973,L_g=0.053351078669666416,A_g=1.3789179316286906,K_g=0.07157459908362503,S_h=1.2801473306400832,B_h=-3.8255978129828936,E_h=0.10249447402573177,L_h=0.015819129949043713,A_h=1.5665336924793973,K_h=-0.7655344665609514,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.483, MAE_g(kcal/mol): 0.35600000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.659, MAE_h(kcal/mol): 0.52)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.483, MAE_g(kcal/mol): 0.35600000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.659, MAE_h(kcal/mol): 0.52)"""), +) + +entry( + index = 1676, + label = "C=CC + [O]O <=> [CH2]C(C)OO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.12623049940803183,B_g=-2.2041076713709753,E_g=0.07074625724662689,L_g=0.14918949616447527,A_g=1.0587601463995506,K_g=-0.24864916027412542,S_h=0.43613297286761105,B_h=-2.977214501804662,E_h=0.09294288629468268,L_h=0.1393886728364533,A_h=1.367350467745655,K_h=-1.1716492109107985,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.377, MAE_g(kcal/mol): 0.299, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.524, MAE_h(kcal/mol): 0.423)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.377, MAE_g(kcal/mol): 0.299, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.524, MAE_h(kcal/mol): 0.423)"""), +) + +entry( + index = 1677, + label = "C=CC=C + [H] <=> C=C[CH]C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.024197844282573353,B_g=0.10610105972310412,E_g=-0.10626232981526301,L_g=0.07650799781194124,A_g=0.006494786438764007,K_g=1.2149868829491426,S_h=0.11931787682140152,B_h=0.26769369206634763,E_h=0.08955621435934523,L_h=0.1358407308089569,A_h=-0.0989905147506424,K_h=-0.03295041201156231,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.037000000000000005, MAE_g(kcal/mol): 0.026000000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.319, MAE_h(kcal/mol): 0.195)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.037000000000000005, MAE_g(kcal/mol): 0.026000000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.319, MAE_h(kcal/mol): 0.195)"""), +) + +entry( + index = 1678, + label = "C=CC=C + [H] <=> [CH2]CC=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.08503332132016082,B_g=0.08900642995425799,E_g=-0.1091798523915927,L_g=0.06288800548324651,A_g=0.06763814274320033,K_g=1.280161991557552,S_h=0.1924978463678813,B_h=0.22260404039045892,E_h=0.10514810008761956,L_h=0.11692081681522112,A_h=-0.062125637774858876,K_h=0.07643469322459628,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.034, MAE_g(kcal/mol): 0.026000000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.29100000000000004, MAE_h(kcal/mol): 0.179)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.034, MAE_g(kcal/mol): 0.026000000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.29100000000000004, MAE_h(kcal/mol): 0.179)"""), +) + +entry( + index = 1679, + label = "C=CC=CO + [H] <=> C[CH]C=CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.3013991413275631,B_g=0.4714877753440882,E_g=-0.15276676002690961,L_g=0.011384202414673254,A_g=-0.03677691147096955,K_g=1.4710911197562513,S_h=0.40131329387875214,B_h=0.7498546153278629,E_h=0.15525178553790397,L_h=0.02133163491738517,A_h=-0.149731950110828,K_h=0.42982144789720944,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.084, MAE_g(kcal/mol): 0.07200000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.318, MAE_h(kcal/mol): 0.204)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.084, MAE_g(kcal/mol): 0.07200000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.318, MAE_h(kcal/mol): 0.204)"""), +) + +entry( + index = 1680, + label = "C=CC=O + [CH3] <=> C=CC(C)[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.28588056018663377,B_g=-0.24902301366958476,E_g=-0.1160998054369575,L_g=-0.007535711579062527,A_g=1.5531922575826131,K_g=0.8437064785056232,S_h=0.5474386582922077,B_h=-0.5362083955109589,E_h=-0.10961967991566249,L_h=0.054714543994282785,A_h=2.3554963051557993,K_h=-0.024183183365104357,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.19699999999999998, MAE_g(kcal/mol): 0.13699999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.19899999999999998, MAE_h(kcal/mol): 0.14400000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.19699999999999998, MAE_g(kcal/mol): 0.13699999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.19899999999999998, MAE_h(kcal/mol): 0.14400000000000002)"""), +) + +entry( + index = 1681, + label = "C=CC=O + [CH3] <=> CC[CH]C=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.2683680942699213,B_g=-0.20069329923304854,E_g=-0.014162446275047475,L_g=-0.015218032332814989,A_g=1.0494431333480054,K_g=1.028595308707097,S_h=0.49375770897948895,B_h=-0.44252513288409207,E_h=0.007513720202859038,L_h=0.03725339128871183,A_h=1.5413389058089324,K_h=0.11600450947340904,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.14400000000000002, MAE_g(kcal/mol): 0.11, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.157, MAE_h(kcal/mol): 0.12300000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.14400000000000002, MAE_g(kcal/mol): 0.11, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.157, MAE_h(kcal/mol): 0.12300000000000001)"""), +) + +entry( + index = 1682, + label = "C=CC=O + [CH3] <=> [CH2]C(C)C=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.007616346625141991,B_g=-0.32185845165554317,E_g=-0.3348187026981332,L_g=0.13766601503384657,A_g=0.674013689260761,K_g=0.3920109417446758,S_h=0.16387240500967198,B_h=-0.4509038472176218,E_h=-0.24293873291995255,L_h=0.1831515114813981,A_h=0.8588585367098277,K_h=-0.6364524187052002,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.10400000000000001, MAE_g(kcal/mol): 0.073, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.106, MAE_h(kcal/mol): 0.084)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.10400000000000001, MAE_g(kcal/mol): 0.073, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.106, MAE_h(kcal/mol): 0.084)"""), +) + +entry( + index = 1683, + label = "C=CC=O + [H] <=> C=CC[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.0713913376152626,B_g=-0.08587632407462793,E_g=-0.17590901825171543,L_g=0.0804884369047729,A_g=0.5445211357158781,K_g=1.1057923696400809,S_h=0.2620052560883782,B_h=-0.14055421577523824,E_h=-0.07662528515169319,L_h=0.13486577979726885,A_h=0.6647040066679503,K_h=-0.03954049441387478,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.068, MAE_g(kcal/mol): 0.053, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.198, MAE_h(kcal/mol): 0.126)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.068, MAE_g(kcal/mol): 0.053, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.198, MAE_h(kcal/mol): 0.126)"""), +) + +entry( + index = 1684, + label = "C=CCC + [H] <=> C[CH]CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.1509854585544269,B_g=0.04876954196060602,E_g=-0.08144872699899196,L_g=0.05361497518410829,A_g=0.07287209027963092,K_g=1.384371792927156,S_h=0.24657464045226288,B_h=0.18345206028951244,E_h=0.1673250510736199,L_h=0.10238451714471433,A_h=-0.011039670854151912,K_h=0.22820451086361432,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.044000000000000004, MAE_g(kcal/mol): 0.034, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.294, MAE_h(kcal/mol): 0.184)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.044000000000000004, MAE_g(kcal/mol): 0.034, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.294, MAE_h(kcal/mol): 0.184)"""), +) + +entry( + index = 1685, + label = "C=CCC + [H] <=> [CH2]CCC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.08319337617780218,B_g=0.053541670596763326,E_g=-0.11642234562127536,L_g=0.07342920514345266,A_g=0.09051650445356428,K_g=1.295306719303022,S_h=0.17761701513685316,B_h=0.19606044931284664,E_h=0.12275586196788044,L_h=0.11889271021480072,A_h=0.03323629990220768,K_h=0.1228291665552254,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.037000000000000005, MAE_g(kcal/mol): 0.027000000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.266, MAE_h(kcal/mol): 0.165)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.037000000000000005, MAE_g(kcal/mol): 0.027000000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.266, MAE_h(kcal/mol): 0.165)"""), +) + +entry( + index = 1686, + label = "C=CCC + [OH] <=> CC[CH]CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.4060780920561749,B_g=-2.2626560452834,E_g=0.8057713545546032,L_g=-0.0866093699480776,A_g=3.6849922839965137,K_g=1.0326270610110702,S_h=0.8086375639197915,B_h=-4.401156110980631,E_h=0.9702741790154419,L_h=0.05391552399222266,A_h=6.36667201146121,K_h=-0.2055314019978163,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.527, MAE_g(kcal/mol): 0.381, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.826, MAE_h(kcal/mol): 0.665)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.527, MAE_g(kcal/mol): 0.381, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.826, MAE_h(kcal/mol): 0.665)"""), +) + +entry( + index = 1687, + label = "C=CCC + [O]O <=> CC[CH]COO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.7973193356337286,B_g=-3.34748330294282,E_g=0.08847863692537423,L_g=0.09072175729813019,A_g=1.177235020466485,K_g=-0.26504006600445984,S_h=1.4413221268354601,B_h=-4.514345724299993,E_h=0.18028530211620994,L_h=0.033170325773597215,A_h=1.312855837513407,K_h=-1.255304405988874,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.536, MAE_g(kcal/mol): 0.41, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.779, MAE_h(kcal/mol): 0.624)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.536, MAE_g(kcal/mol): 0.41, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.779, MAE_h(kcal/mol): 0.624)"""), +) + +entry( + index = 1688, + label = "C=CCC + [O]O <=> [CH2]C(CC)OO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.07285742936216193,B_g=-2.0325676065250198,E_g=0.049194708567206834,L_g=0.15617542333845053,A_g=1.0649104012777932,K_g=-0.27220925464679757,S_h=0.3559450847709525,B_h=-2.7409611472505704,E_h=0.057294865468825604,L_h=0.16860055089342232,A_h=1.4441443534482414,K_h=-1.2412885688885165,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.371, MAE_g(kcal/mol): 0.299, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.505, MAE_h(kcal/mol): 0.41200000000000003)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.371, MAE_g(kcal/mol): 0.299, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.505, MAE_h(kcal/mol): 0.41200000000000003)"""), +) + +entry( + index = 1689, + label = "C=CCCO + [H] <=> C[CH]CCO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.01922779326058464,B_g=-0.1469243844155158,E_g=-0.12208879022304124,L_g=0.11172352157246301,A_g=0.1187021182877038,K_g=1.2042624218205742,S_h=0.10209129879533446,B_h=-0.2621665261805372,E_h=0.025378048138827304,L_h=0.20361815226811264,A_h=0.1306434355661988,K_h=-0.09014998151683945,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.048, MAE_g(kcal/mol): 0.038, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.292, MAE_h(kcal/mol): 0.19399999999999998)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.048, MAE_g(kcal/mol): 0.038, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.292, MAE_h(kcal/mol): 0.19399999999999998)"""), +) + +entry( + index = 1690, + label = "C=CCCO + [O]O <=> OCC[CH]COO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.10689274926642975,B_g=-5.046771603103951,E_g=0.16397503143195494,L_g=0.5045261528604645,A_g=0.6806330934980114,K_g=-1.6291797928244052,S_h=0.4249540232975037,B_h=-8.28543424613317,E_h=0.30312179913016984,L_h=0.7010484210735844,A_h=0.9373970715912245,K_h=-3.5781288565650224,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.65, MAE_g(kcal/mol): 0.514, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.228, MAE_h(kcal/mol): 0.95)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.65, MAE_g(kcal/mol): 0.514, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.228, MAE_h(kcal/mol): 0.95)"""), +) + +entry( + index = 1691, + label = "C=CCCO + [O]O <=> [CH2]C(CCO)OO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.05770537115795741,B_g=-5.006695985202458,E_g=0.1208939254493183,L_g=0.47299784984339455,A_g=0.9151344684145583,K_g=-1.5190469807973281,S_h=0.6360785653097409,B_h=-8.189427228087467,E_h=0.2330646050045856,L_h=0.6558708038928818,A_h=1.2058824532008978,K_h=-3.3571668389310902,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.6609999999999999, MAE_g(kcal/mol): 0.507, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.207, MAE_h(kcal/mol): 0.9279999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.6609999999999999, MAE_g(kcal/mol): 0.507, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.207, MAE_h(kcal/mol): 0.9279999999999999)"""), +) + +entry( + index = 1692, + label = "C=CCO + [CH3] <=> CC[CH]CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.24598087329476864,B_g=-0.08331066351755412,E_g=-0.26863199078436323,L_g=0.17281556466575787,A_g=0.35620898128539435,K_g=0.2932036884623959,S_h=-0.27271505629947784,B_h=-0.0303847514544885,E_h=-0.06502849943371954,L_h=0.20372810914913012,A_h=0.6263217247341258,K_h=-0.7534245487315628,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.055999999999999994, MAE_g(kcal/mol): 0.042, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.14, MAE_h(kcal/mol): 0.1)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.055999999999999994, MAE_g(kcal/mol): 0.042, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.14, MAE_h(kcal/mol): 0.1)"""), +) + +entry( + index = 1693, + label = "C=CCOO + [CH2]OO <=> [CH2]C(COO)COO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.9207276084289792,B_g=-1.820827305979085,E_g=-0.4289857756014768,L_g=0.5239005552957391,A_g=0.7507782531284095,K_g=-1.5424531355365756,S_h=-0.7939766464507982,B_h=-3.8029686868695025,E_h=-0.5024736244148055,L_h=0.7717506955678043,A_h=1.7887345576394587,K_h=-3.4138019631138112,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.23399999999999999, MAE_g(kcal/mol): 0.166, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.557, MAE_h(kcal/mol): 0.382)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.23399999999999999, MAE_g(kcal/mol): 0.166, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.557, MAE_h(kcal/mol): 0.382)"""), +) + +entry( + index = 1694, + label = "C=CCOO + [O]O <=> OOC[CH]COO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.006113602584570183,B_g=-5.424136288297103,E_g=0.008561975801892054,L_g=0.550187580317644,A_g=1.3068448613511197,K_g=-1.8170594501895536,S_h=0.7762515972307853,B_h=-8.854483096774674,E_h=0.16976609383220728,L_h=0.7154674334043394,A_h=2.3088159439345253,K_h=-3.8053584164169485,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.713, MAE_g(kcal/mol): 0.55, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.334, MAE_h(kcal/mol): 1.04)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.713, MAE_g(kcal/mol): 0.55, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.334, MAE_h(kcal/mol): 1.04)"""), +) + +entry( + index = 1695, + label = "C=CCOO + [O]O <=> [CH2]C(COO)OO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.03749529642695022,B_g=-6.185221166406214,E_g=0.020789180971032422,L_g=0.6119173733208401,A_g=1.6225310667522166,K_g=-1.9734621177487737,S_h=1.08913023693657,B_h=-10.757631454342155,E_h=-0.003569933403699855,L_h=0.8427315274939351,A_h=2.805241939893371,K_h=-4.1633413687160905,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.818, MAE_g(kcal/mol): 0.606, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.5719999999999998, MAE_h(kcal/mol): 1.21)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.818, MAE_g(kcal/mol): 0.606, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.5719999999999998, MAE_h(kcal/mol): 1.21)"""), +) + +entry( + index = 1696, + label = "C=CO + C[CH2] <=> CCC[CH]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.07925691983737748,B_g=-0.4075075315094017,E_g=-0.3063545314320828,L_g=0.1195597819596399,A_g=0.41713242382779575,K_g=0.16335927289825722,S_h=0.3048737787677145,B_h=-0.5051419113941623,E_h=-0.17027922594362202,L_h=0.10144621842669876,A_h=0.5920591606090887,K_h=-0.8268537538750156,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.095, MAE_g(kcal/mol): 0.066, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.125, MAE_h(kcal/mol): 0.107)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.095, MAE_g(kcal/mol): 0.066, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.125, MAE_h(kcal/mol): 0.107)"""), +) + +entry( + index = 1697, + label = "C=CO + C[CH2] <=> [CH2]C(O)CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.012908937831448551,B_g=-0.6208092197657844,E_g=-0.2616387331516534,L_g=0.13355362768379397,A_g=0.6178110621433753,K_g=0.118291612598572,S_h=0.2493822061475751,B_h=-0.9183745311752058,E_h=-0.18037326762102388,L_h=0.12393606582413438,A_h=0.9058174553630131,K_h=-0.8357089480262874,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.135, MAE_g(kcal/mol): 0.092, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.192, MAE_h(kcal/mol): 0.147)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.135, MAE_g(kcal/mol): 0.092, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.192, MAE_h(kcal/mol): 0.147)"""), +) + +entry( + index = 1698, + label = "C=CO + [CH3] <=> [CH2]C(C)O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.06563692750868275,B_g=-0.4933618642078262,E_g=-0.2458855773312202,L_g=0.11417189478978489,A_g=0.5839516732487354,K_g=0.4504786806110209,S_h=0.32275276762115174,B_h=-0.7526621810231753,E_h=-0.17445025696355063,L_h=0.11996295719003722,A_h=0.7512254111112138,K_h=-0.526231641173309,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.11800000000000001, MAE_g(kcal/mol): 0.078, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.125, MAE_h(kcal/mol): 0.09699999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.11800000000000001, MAE_g(kcal/mol): 0.078, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.125, MAE_h(kcal/mol): 0.09699999999999999)"""), +) + +entry( + index = 1699, + label = "C=CO + [H] <=> C[CH]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.36142826790435595,B_g=0.5125016919635969,E_g=-0.22779400517448256,L_g=0.01842144279979001,A_g=-0.051019992792096486,K_g=1.5317799876191487,S_h=0.5129855022400736,B_h=0.8407889559292935,E_h=0.09778831951818494,L_h=0.009668875070801044,A_h=-0.22796993618411043,K_h=0.554248654456555,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.09, MAE_g(kcal/mol): 0.073, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.33299999999999996, MAE_h(kcal/mol): 0.223)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.09, MAE_g(kcal/mol): 0.073, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.33299999999999996, MAE_h(kcal/mol): 0.223)"""), +) + +entry( + index = 1700, + label = "C=CO + [H] <=> [CH2]CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.34444359501652727,B_g=0.24206640833054743,E_g=-0.18027797165747544,L_g=0.02050329308038705,A_g=0.15229028020916732,K_g=1.5069957066378157,S_h=0.5435022019517831,B_h=0.4258043565107053,E_h=0.058101215929620226,L_h=0.02331085877569926,A_h=0.013979184806685058,K_h=0.5114461059058293,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.064, MAE_g(kcal/mol): 0.054000000000000006, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.23399999999999999, MAE_h(kcal/mol): 0.149)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.064, MAE_g(kcal/mol): 0.054000000000000006, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.23399999999999999, MAE_h(kcal/mol): 0.149)"""), +) + +entry( + index = 1701, + label = "C=COO + [CH3] <=> [CH2]C(C)OO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.08358189049073049,B_g=-0.5312530054064393,E_g=-0.21816178239735395,L_g=0.11735331388055643,A_g=0.5745540251511108,K_g=0.3701075310459999,S_h=0.2869214853269323,B_h=-0.739166806492967,E_h=-0.08941693564338979,L_h=0.12877416858890214,A_h=0.6740723329306368,K_h=-0.5838637077439214,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.125, MAE_g(kcal/mol): 0.087, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.131, MAE_h(kcal/mol): 0.096)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.125, MAE_g(kcal/mol): 0.087, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.131, MAE_h(kcal/mol): 0.096)"""), +) + +entry( + index = 1702, + label = "C=O + CC[CH]O <=> CCC(O)C[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.1590709545385767,B_g=-3.195266327320998,E_g=0.06702971466823711,L_g=0.29258059946996373,A_g=1.870065997298699,K_g=-0.4607120010043782,S_h=0.8088941299754989,B_h=-5.636800226643585,E_h=0.11300635185099991,L_h=0.4214207421874763,A_h=3.304035674023459,K_h=-1.9678763081930872,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.435, MAE_g(kcal/mol): 0.301, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.816, MAE_h(kcal/mol): 0.615)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.435, MAE_g(kcal/mol): 0.301, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.816, MAE_h(kcal/mol): 0.615)"""), +) + +entry( + index = 1703, + label = "C=O + C[CH]CO <=> CC(C[O])CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.2638818535244094,B_g=-1.8632633315930858,E_g=-0.1622743650055517,L_g=0.1708216798899748,A_g=1.2306007600536204,K_g=0.049253352237082805,S_h=1.0498169867434646,B_h=-4.253872534087124,E_h=-0.3497068643878959,L_h=0.33388773443885217,A_h=2.151365020776272,K_h=-1.3784561127284172,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.322, MAE_g(kcal/mol): 0.203, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.624, MAE_h(kcal/mol): 0.429)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.322, MAE_g(kcal/mol): 0.203, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.624, MAE_h(kcal/mol): 0.429)"""), +) + +entry( + index = 1704, + label = "C=O + C[CH]C <=> CC(C)C[O]", + degeneracy = 1.0, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.5416622568094244,B_g=-0.33506793829510606,E_g=0.13159639520168337,L_g=-0.15309663066996196,A_g=1.8759376947450306,K_g=1.2986054257335455,S_h=0.9353445431455655,B_h=-0.8957673964380181,E_h=0.06436142768888034,L_h=-0.14218157761429648,A_h=3.0882123079624098,K_h=0.6304267816254441,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.293, MAE_g(kcal/mol): 0.204, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.436, MAE_h(kcal/mol): 0.313)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.293, MAE_g(kcal/mol): 0.204, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.436, MAE_h(kcal/mol): 0.313)"""), +) + +entry( + index = 1705, + label = "C=O + [CH3] <=> [CH2]OC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3739486914228762,B_g=-0.3712804044435194,E_g=-0.32396962377107824,L_g=0.20815570622476606,A_g=0.4698384221288265,K_g=0.3009813051796968,S_h=-0.09448228262892697,B_h=-0.6305807212588685,E_h=-0.34965555117675434,L_h=0.15042834369060518,A_h=0.9479675930863687,K_h=-0.5328950281629665,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.1, MAE_g(kcal/mol): 0.073, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.22899999999999998, MAE_h(kcal/mol): 0.152)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.1, MAE_g(kcal/mol): 0.073, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.22899999999999998, MAE_h(kcal/mol): 0.152)"""), +) + +entry( + index = 1706, + label = "C=O + [CH]=O <=> [CH2]OC=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4033658223244112,B_g=-0.338461940689178,E_g=-0.4278495544976299,L_g=0.2738805992382628,A_g=0.2507016887197845,K_g=0.03279647237813788,S_h=-0.2654945544459987,B_h=-0.31433007053521517,E_h=-0.3105915365806219,L_h=0.25468945827135064,A_h=0.4731297981006155,K_h=-0.8863844092578625,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.115, MAE_g(kcal/mol): 0.094, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.162, MAE_h(kcal/mol): 0.134)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.115, MAE_g(kcal/mol): 0.094, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.162, MAE_h(kcal/mol): 0.134)"""), +) + +entry( + index = 1707, + label = "C=O + [H] <=> C[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.07324594367509026,B_g=-0.07350984018953212,E_g=-0.10865205936270894,L_g=0.06771144733054531,A_g=0.3112512778667266,K_g=1.268440588041092,S_h=0.2992366560008866,B_h=-0.16726640740374393,E_h=-9.52959635484561e-05,L_h=0.09583841749480886,A_h=0.32284073312596573,K_h=0.19710870491187968,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.053, MAE_g(kcal/mol): 0.043, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.165, MAE_h(kcal/mol): 0.11)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.053, MAE_g(kcal/mol): 0.043, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.165, MAE_h(kcal/mol): 0.11)"""), +) + +entry( + index = 1708, + label = "C=O + [H] <=> [CH2]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3592364607427415,B_g=-0.021514896385747585,E_g=-0.23280803894887822,L_g=0.20324429887265336,A_g=-0.02037134482316611,K_g=0.8350785285751207,S_h=-0.27328683208076854,B_h=0.0924077628070644,E_h=-0.09272297253264779,L_h=0.21885817597713114,A_h=0.15249553305373326,K_h=-0.3827965551154136,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.068, MAE_g(kcal/mol): 0.057, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.203, MAE_h(kcal/mol): 0.135)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.068, MAE_g(kcal/mol): 0.057, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.203, MAE_h(kcal/mol): 0.135)"""), +) + +entry( + index = 1709, + label = "C=[C]C + C=O <=> C=C(C)C[O]", + degeneracy = 1.0, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.11231728872995723,B_g=-0.26018730232222315,E_g=-0.08973214536897314,L_g=0.0245277149256257,A_g=1.5022528998365963,K_g=0.8050236477636845,S_h=0.4268819339446763,B_h=-0.6087212933125995,E_h=-0.21401274275362886,L_h=0.04526558268551664,A_h=2.522806695311951,K_h=0.06363571227416517,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.187, MAE_g(kcal/mol): 0.126, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.319, MAE_h(kcal/mol): 0.222)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.187, MAE_g(kcal/mol): 0.126, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.319, MAE_h(kcal/mol): 0.222)"""), +) + +entry( + index = 1710, + label = "CC(C)=C=O + [H] <=> C[C](C)C=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.40786672398739204,B_g=0.149731950110828,E_g=-0.053292434999790445,L_g=-0.021023755650536314,A_g=0.10033931915778976,K_g=1.5142675217024364,S_h=0.5449316414050099,B_h=0.2400212103436229,E_h=0.21831572203077837,L_h=0.027130027776372,A_h=-0.11302834322720343,K_h=0.4115759361070474,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.077, MAE_g(kcal/mol): 0.063, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.315, MAE_h(kcal/mol): 0.19899999999999998)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.077, MAE_g(kcal/mol): 0.063, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.315, MAE_h(kcal/mol): 0.19899999999999998)"""), +) + +entry( + index = 1711, + label = "CC(C)=CO + [H] <=> CC(C)[CH]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3347014153583812,B_g=2.9150448812773955,E_g=-0.007301136899558636,L_g=-0.09777365860071595,A_g=-0.1950928287598931,K_g=2.211511434692817,S_h=-0.8976586547915184,B_h=4.154508165941023,E_h=0.30413340243553033,L_h=-0.0036359075323103246,A_h=-0.5679712732075328,K_h=1.44001730518072,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.402, MAE_g(kcal/mol): 0.33799999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.909, MAE_h(kcal/mol): 0.73)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.402, MAE_g(kcal/mol): 0.33799999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.909, MAE_h(kcal/mol): 0.73)"""), +) + +entry( + index = 1712, + label = "CC(C)=CO + [H] <=> C[C](C)CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5682058478870367,B_g=1.6831832823214419,E_g=-0.07027710788761912,L_g=0.05918612382232572,A_g=0.05068279169030964,K_g=1.4006234199415353,S_h=-1.1662393323647402,B_h=2.6948818836455244,E_h=0.16371113491751307,L_h=0.1589096844464178,A_h=-0.18263104891124884,K_h=0.48083411023057143,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.267, MAE_g(kcal/mol): 0.217, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.705, MAE_h(kcal/mol): 0.55)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.267, MAE_g(kcal/mol): 0.217, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.705, MAE_h(kcal/mol): 0.55)"""), +) + +entry( + index = 1713, + label = "CC(C)=CO + [O]O <=> CC(C)([CH]O)OO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.4035124314991011,B_g=-2.9897275948644473,E_g=0.18227185643325852,L_g=0.11659094617216877,A_g=2.169148713666161,K_g=-0.7849015385374913,S_h=0.9725319603056668,B_h=-4.139128863516049,E_h=0.2052675054833744,L_h=0.07665460698663118,A_h=3.2070023917549273,K_h=-1.842276228236222,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.5479999999999999, MAE_g(kcal/mol): 0.40700000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.784, MAE_h(kcal/mol): 0.58)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.5479999999999999, MAE_g(kcal/mol): 0.40700000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.784, MAE_h(kcal/mol): 0.58)"""), +) + +entry( + index = 1714, + label = "CC(C)=CO + [O]O <=> C[C](C)C(O)OO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6733686088921252,B_g=-3.4790723676857698,E_g=0.3267112153377799,L_g=0.3775259552853106,A_g=2.178392422130361,K_g=-1.196953954462281,S_h=-0.5719297209241611,B_h=-5.988339705715104,E_h=0.09648349786344455,L_h=0.593393304098767,A_h=3.5548986328354024,K_h=-2.7415329230318606,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.556, MAE_g(kcal/mol): 0.396, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.02, MAE_h(kcal/mol): 0.7490000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.556, MAE_g(kcal/mol): 0.396, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.02, MAE_h(kcal/mol): 0.7490000000000001)"""), +) + +entry( + index = 1715, + label = "CC(C)=O + [CH2]O <=> CC(C)([O])CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.022555821526046106,B_g=-2.5075300193092596,E_g=-0.21967918735539477,L_g=0.3098951430008447,A_g=2.0607678812766284,K_g=-1.1898140876548813,S_h=0.43580310222455865,B_h=-3.5556023568739143,E_h=0.11137165955320717,L_h=0.2840552759617441,A_h=3.6167457131783505,K_h=-2.5042899565486123,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.391, MAE_g(kcal/mol): 0.293, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.675, MAE_h(kcal/mol): 0.514)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.391, MAE_g(kcal/mol): 0.293, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.675, MAE_h(kcal/mol): 0.514)"""), +) + +entry( + index = 1716, + label = "CC(C)=O + [CH3] <=> CC(C)(C)[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.16558040189480971,B_g=-0.22734684719167825,E_g=-0.1416757759616162,L_g=0.017937632523313235,A_g=1.7012088803495693,K_g=0.6607455589513221,S_h=0.3462615487826825,B_h=-0.3724679387585079,E_h=-0.03424057274883372,L_h=0.0434036461669545,A_h=2.7074242985402477,K_h=-0.22653316627214914,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.18899999999999997, MAE_g(kcal/mol): 0.129, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.17300000000000001, MAE_h(kcal/mol): 0.124)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.18899999999999997, MAE_g(kcal/mol): 0.129, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.17300000000000001, MAE_h(kcal/mol): 0.124)"""), +) + +entry( + index = 1717, + label = "CC(C)=O + [CH]=O <=> CC(C)([O])C=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.0017959623899516724,B_g=-0.2171721704681969,E_g=-0.3408003570254825,L_g=0.12678028381311907,A_g=1.5575318891534353,K_g=0.20106715262850788,S_h=0.1802999630336789,B_h=-0.19971101776262598,E_h=-0.2493748756888406,L_h=0.1330111737374412,A_h=2.3527034003779566,K_h=-0.6132808386454565,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.196, MAE_g(kcal/mol): 0.134, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.179, MAE_h(kcal/mol): 0.129)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.196, MAE_g(kcal/mol): 0.134, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.179, MAE_h(kcal/mol): 0.129)"""), +) + +entry( + index = 1718, + label = "CC(C)=O + [H] <=> CC(C)[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.04338898524948551,B_g=-0.12904539556207853,E_g=-0.23574022244267687,L_g=0.12031481920929306,A_g=0.4343443409363938,K_g=0.8525323508219572,S_h=0.11680352947546918,B_h=-0.15009114258881834,E_h=-0.096549471992055,L_h=0.14557558000836843,A_h=0.5630232135617476,K_h=-0.33483336361560223,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.051, MAE_g(kcal/mol): 0.039, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.159, MAE_h(kcal/mol): 0.10400000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.051, MAE_g(kcal/mol): 0.039, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.159, MAE_h(kcal/mol): 0.10400000000000001)"""), +) + +entry( + index = 1719, + label = "CC(C)=O + [H] <=> C[C](C)O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.17633418485831626,B_g=0.07387636312625695,E_g=-0.3202457507339539,L_g=0.2033762471298743,A_g=-0.3374649983012865,K_g=0.9565955430168713,S_h=-0.22332242534643956,B_h=0.43734982901753744,E_h=-0.00056444532255624,L_h=0.23921485988282828,A_h=-0.6595873464712716,K_h=-0.294061352134332,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.094, MAE_g(kcal/mol): 0.07400000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.382, MAE_h(kcal/mol): 0.24600000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.094, MAE_g(kcal/mol): 0.07400000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.382, MAE_h(kcal/mol): 0.24600000000000002)"""), +) + +entry( + index = 1720, + label = "CC(C)C=O + [H] <=> CC(C)C[O]", + degeneracy = 1.0, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.011120305900231376,B_g=-0.07238094954441965,E_g=-0.2028777759359285,L_g=0.09836742575821017,A_g=0.33014187002552436,K_g=0.9528790004384814,S_h=0.16413630152411388,B_h=-0.07012316825419469,E_h=-0.06709568879684759,L_h=0.1360679750297263,A_h=0.36128165872966606,K_h=-0.24462473842888677,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.043, MAE_g(kcal/mol): 0.033, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.185, MAE_h(kcal/mol): 0.11699999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.043, MAE_g(kcal/mol): 0.033, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.185, MAE_h(kcal/mol): 0.11699999999999999)"""), +) + +entry( + index = 1721, + label = "CC(C)C=O + [H] <=> CC(C)[CH]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.2997058053598944,B_g=0.042523991118814906,E_g=-0.28997828661921743,L_g=0.2128765216497819,A_g=-0.09728984832423918,K_g=0.803968061705917,S_h=-0.27871870200303056,B_h=0.309294045384616,E_h=-0.06022704896262424,L_h=0.24529181017372595,A_h=-0.15557432572222182,K_h=-0.4679471637753264,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08199999999999999, MAE_g(kcal/mol): 0.07, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.318, MAE_h(kcal/mol): 0.204)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08199999999999999, MAE_g(kcal/mol): 0.07, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.318, MAE_h(kcal/mol): 0.204)"""), +) + +entry( + index = 1722, + label = "CC=C(C)O + [H] <=> CC[C](C)O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.3511656256760607,B_g=2.228312846112283,E_g=0.006018306621021727,L_g=-0.1838332441437063,A_g=-0.2098123898987623,K_g=2.364637387197717,S_h=-0.031110466869203664,B_h=3.596389029272653,E_h=0.3704887149001938,L_h=-0.1430099194512946,A_h=-0.8492263139326992,K_h=1.7024990410868404,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.29100000000000004, MAE_g(kcal/mol): 0.254, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.805, MAE_h(kcal/mol): 0.652)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.29100000000000004, MAE_g(kcal/mol): 0.254, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.805, MAE_h(kcal/mol): 0.652)"""), +) + +entry( + index = 1723, + label = "CC=C(C)O + [H] <=> C[CH]C(C)O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.004896746434643743,B_g=1.5256224022821714,E_g=-0.11456773956144771,L_g=-0.034343199171116674,A_g=0.009998745713853393,K_g=1.7093310286273913,S_h=-0.36163352074892186,B_h=2.7018384889845612,E_h=0.13768067595131556,L_h=-0.0007696981671221453,A_h=-0.4358764068119037,K_h=0.9589999334817861,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.188, MAE_g(kcal/mol): 0.16399999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.603, MAE_h(kcal/mol): 0.47700000000000004)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.188, MAE_g(kcal/mol): 0.16399999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.603, MAE_h(kcal/mol): 0.47700000000000004)"""), +) + +entry( + index = 1724, + label = "CC=C(C)O + [O]O <=> C[CH]C(C)(O)OO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.6721737441184022,B_g=-3.388299297176497,E_g=0.26880792179399116,L_g=0.10279502283384613,A_g=2.1432795247921224,K_g=-0.4763038867326525,S_h=1.2209758677352265,B_h=-4.665675714414942,E_h=0.3949871079908815,L_h=0.07260086330645454,A_h=3.0350298298436362,K_h=-1.5580230298886466,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.58, MAE_g(kcal/mol): 0.41100000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8540000000000001, MAE_h(kcal/mol): 0.634)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.58, MAE_g(kcal/mol): 0.41100000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8540000000000001, MAE_h(kcal/mol): 0.634)"""), +) + +entry( + index = 1725, + label = "CC=C(C)O + [O]O <=> C[C](O)C(C)OO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.6349203528296904,B_g=-2.4829656520899617,E_g=0.3045072558309897,L_g=0.010717130669834062,A_g=2.0553286808956317,K_g=-0.01919847142564665,S_h=0.9565735516406677,B_h=-3.17943986691322,E_h=0.3790726820782893,L_h=-0.0321220701745642,A_h=2.8841836500051645,K_h=-0.7202029097468241,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.47700000000000004, MAE_g(kcal/mol): 0.337, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.596, MAE_h(kcal/mol): 0.45299999999999996)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.47700000000000004, MAE_g(kcal/mol): 0.337, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.596, MAE_h(kcal/mol): 0.45299999999999996)"""), +) + +entry( + index = 1726, + label = "CC=C=O + [CH3] <=> CC=C(C)[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.47342301644999535,B_g=-0.0833619767286956,E_g=-0.17485343219394794,L_g=-0.026726852545974684,A_g=0.49424884971470023,K_g=1.1540267881130688,S_h=0.7761049880560954,B_h=-0.25555445240202124,E_h=-0.05416475958919554,L_h=0.004068404597645625,A_h=0.3029678594967454,K_h=0.4062540230658028,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.152, MAE_g(kcal/mol): 0.099, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.133, MAE_h(kcal/mol): 0.102)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.152, MAE_g(kcal/mol): 0.099, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.133, MAE_h(kcal/mol): 0.102)"""), +) + +entry( + index = 1727, + label = "CC=CC + [H] <=> C[CH]CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.22063947744961385,B_g=0.041827597539037725,E_g=-0.06371634732024464,L_g=0.019491689775026518,A_g=0.08959286665301772,K_g=1.3539503891789952,S_h=0.3639792675439608,B_h=0.09816950337237877,E_h=0.18476421240298735,L_h=0.0492606826958173,A_h=-0.06334249392478532,K_h=0.21190890109682836,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.059000000000000004, MAE_g(kcal/mol): 0.05, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.261, MAE_h(kcal/mol): 0.16699999999999998)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.059000000000000004, MAE_g(kcal/mol): 0.05, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.261, MAE_h(kcal/mol): 0.16699999999999998)"""), +) + +entry( + index = 1728, + label = "CC=CC + [OH] <=> C[CH]C(C)O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.6503802903007437,B_g=-2.577491917471295,E_g=0.9641679068896063,L_g=-0.19962305225781202,A_g=4.170649836074385,K_g=1.0800258071883253,S_h=1.266094841246053,B_h=-5.13271390130719,E_h=1.1403481521144978,L_h=-0.06974931485873535,A_h=6.9726150609134345,K_h=-0.27285433501543327,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.593, MAE_g(kcal/mol): 0.43, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.879, MAE_h(kcal/mol): 0.682)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.593, MAE_g(kcal/mol): 0.43, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.879, MAE_h(kcal/mol): 0.682)"""), +) + +entry( + index = 1729, + label = "CC=CC + [O]O <=> C[CH]C(C)OO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.7048309377805848,B_g=-2.8035559343844367,E_g=0.18341540799583997,L_g=0.018003606651923704,A_g=1.4944826135780296,K_g=-0.03685021605831452,S_h=1.360709072132201,B_h=-3.9739736282278404,E_h=0.09530329400719058,L_h=-0.019953508675299804,A_h=1.6673275000787255,K_h=-0.8766935428108581,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.52, MAE_g(kcal/mol): 0.384, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.718, MAE_h(kcal/mol): 0.562)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.52, MAE_g(kcal/mol): 0.384, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.718, MAE_h(kcal/mol): 0.562)"""), +) + +entry( + index = 1730, + label = "CC=CC=O + [H] <=> C[CH]CC=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.24981470321291038,B_g=0.13004966840870455,E_g=-0.1369549605366004,L_g=0.02615507676468395,A_g=0.1555669952634873,K_g=1.303450858957048,S_h=0.3914758182570576,B_h=0.2732135274934236,E_h=0.07369310165789454,L_h=0.06545366604032034,A_h=-0.04979580618343555,K_h=0.1100228551460598,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.063, MAE_g(kcal/mol): 0.051, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.28600000000000003, MAE_h(kcal/mol): 0.17600000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.063, MAE_g(kcal/mol): 0.051, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.28600000000000003, MAE_h(kcal/mol): 0.17600000000000002)"""), +) + +entry( + index = 1731, + label = "CC=CCO + [H] <=> C[CH]CCO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.051870326005298104,B_g=-0.848617885857736,E_g=-0.23227291546125994,L_g=0.1844416722186695,A_g=0.13347299263771448,K_g=0.6350889533805839,S_h=0.3140954958557113,B_h=-1.4326795159874888,E_h=-0.0037458644133277737,L_h=0.24675790192062527,A_h=-0.024762289605129592,K_h=-0.8457003632814062,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.11699999999999999, MAE_g(kcal/mol): 0.081, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.308, MAE_h(kcal/mol): 0.23600000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.11699999999999999, MAE_g(kcal/mol): 0.081, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.308, MAE_h(kcal/mol): 0.23600000000000002)"""), +) + +entry( + index = 1732, + label = "CC=CCO + [O]O <=> CC([CH]CO)OO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.06286601410704304,B_g=-3.8526472057131858,E_g=0.3165292081555642,L_g=0.32328789110877,A_g=1.0460491309539335,K_g=-0.844234271534507,S_h=0.3587159981725922,B_h=-6.723753317336009,E_h=0.2957326967257972,L_h=0.5206165097826846,A_h=1.6267020977721454,K_h=-2.6527170850046997,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.53, MAE_g(kcal/mol): 0.402, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.003, MAE_h(kcal/mol): 0.778)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.53, MAE_g(kcal/mol): 0.402, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.003, MAE_h(kcal/mol): 0.778)"""), +) + +entry( + index = 1733, + label = "CC=CCO + [O]O <=> C[CH]C(CO)OO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.07652265872941025,B_g=-3.654702828505574,E_g=0.14401419229792065,L_g=0.29477240663157817,A_g=1.7940198183870308,K_g=-0.8867655931120564,S_h=0.7616713148078715,B_h=-6.478622777254442,E_h=-0.05830646877418613,L_h=0.49052497667757605,A_h=2.79170991306949,K_h=-2.660941859704805,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.528, MAE_g(kcal/mol): 0.379, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.9329999999999999, MAE_h(kcal/mol): 0.7020000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.528, MAE_g(kcal/mol): 0.379, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.9329999999999999, MAE_h(kcal/mol): 0.7020000000000001)"""), +) + +entry( + index = 1734, + label = "CC=CO + [CH3] <=> CC(C)[CH]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.14611070349598668,B_g=-0.07589223927824353,E_g=-0.2463327353140245,L_g=0.1356134865881875,A_g=0.36205868735552266,K_g=0.3130399097979437,S_h=-0.11775648911095374,B_h=-0.06709568879684759,E_h=-0.03973841679970619,L_h=0.16722975511007146,A_h=0.5111235657215115,K_h=-0.8068709233647777,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.07200000000000001, MAE_g(kcal/mol): 0.055999999999999994, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.13699999999999998, MAE_h(kcal/mol): 0.094)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.07200000000000001, MAE_g(kcal/mol): 0.055999999999999994, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.13699999999999998, MAE_h(kcal/mol): 0.094)"""), +) + +entry( + index = 1735, + label = "CC=CO + [CH3] <=> C[CH]C(C)O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.565141716136017,B_g=0.9152370948368412,E_g=-0.16074962958877645,L_g=0.08891113399070953,A_g=0.6008043978793431,K_g=0.6636630815276516,S_h=-0.8573044794581145,B_h=1.4261260858788487,E_h=-0.20770854824196178,L_h=0.17087299310111626,A_h=0.7016055359374062,K_h=-0.20193214675917845,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.188, MAE_g(kcal/mol): 0.155, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.423, MAE_h(kcal/mol): 0.318)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.188, MAE_g(kcal/mol): 0.155, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.423, MAE_h(kcal/mol): 0.318)"""), +) + +entry( + index = 1736, + label = "CC=CO + [H] <=> CC[CH]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.3540098436650454,B_g=0.4475831494108948,E_g=-0.15613877104477805,L_g=0.007044570843851253,A_g=-0.029541748700021388,K_g=1.3964377280041373,S_h=0.31495315952764735,B_h=0.9247960130266248,E_h=0.2533919670753447,L_h=0.018384790506117528,A_h=-0.18812156250338682,K_h=0.3600208198273326,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.083, MAE_g(kcal/mol): 0.07, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.38799999999999996, MAE_h(kcal/mol): 0.248)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.083, MAE_g(kcal/mol): 0.07, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.38799999999999996, MAE_h(kcal/mol): 0.248)"""), +) + +entry( + index = 1737, + label = "CC=O + C[CH]O <=> CC([O])C(C)O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.05233214490557138,B_g=-3.2232980015217136,E_g=-0.008261426993777694,L_g=0.3528809530199329,A_g=1.9148331087902695,K_g=-1.0644852346711924,S_h=0.38103724501913444,B_h=-5.7321768252381196,E_h=0.12570270637914807,L_h=0.5430477135102443,A_h=3.5550305810926233,K_h=-2.828464833164256,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.42, MAE_g(kcal/mol): 0.28800000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7959999999999999, MAE_h(kcal/mol): 0.565)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.42, MAE_g(kcal/mol): 0.28800000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7959999999999999, MAE_h(kcal/mol): 0.565)"""), +) + +entry( + index = 1738, + label = "CC=O + [CH2]CO <=> CC([O])CCO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.09398381143498119,B_g=0.7573463441545185,E_g=-0.24596621237729965,L_g=0.03258388907483749,A_g=1.3790058971335046,K_g=0.5736303873505643,S_h=0.019110505920832695,B_h=1.0589947210790545,E_h=-0.20363281318558166,L_h=0.051555116279714736,A_h=2.14557395837602,K_h=-0.08171262351343385,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.22399999999999998, MAE_g(kcal/mol): 0.14800000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.284, MAE_h(kcal/mol): 0.218)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.22399999999999998, MAE_g(kcal/mol): 0.14800000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.284, MAE_h(kcal/mol): 0.218)"""), +) + +entry( + index = 1739, + label = "CC=O + [CH]=C <=> C=CC(C)[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.05797659813113378,B_g=-0.12096723003666326,E_g=-0.17281556466575787,L_g=0.042963818642884705,A_g=1.397478653144436,K_g=0.613126899012032,S_h=0.34566778162518824,B_h=-0.36400125892016433,E_h=-0.21369753302804553,L_h=0.04416601387534215,A_h=2.2905191189332217,K_h=-0.10788969165432129,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.174, MAE_g(kcal/mol): 0.11800000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.249, MAE_h(kcal/mol): 0.17800000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.174, MAE_g(kcal/mol): 0.11800000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.249, MAE_h(kcal/mol): 0.17800000000000002)"""), +) + +entry( + index = 1740, + label = "CC=O + [H] <=> CC[O]", + degeneracy = 1.0, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.002880870282657172,B_g=-0.09961360374307461,E_g=-0.17348996686933155,L_g=0.09668142024927595,A_g=0.38316307805213845,K_g=1.0237791973185328,S_h=0.1861716604800107,B_h=-0.1464918873501805,E_h=-0.06346711172327174,L_h=0.1384283827422342,A_h=0.4790014955469472,K_h=-0.14160980183300573,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.045, MAE_g(kcal/mol): 0.034, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.184, MAE_h(kcal/mol): 0.115)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.045, MAE_g(kcal/mol): 0.034, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.184, MAE_h(kcal/mol): 0.115)"""), +) + +entry( + index = 1741, + label = "CC=O + [H] <=> C[CH]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.25806879974795355,B_g=0.08297346241576728,E_g=-0.2955567657161693,L_g=0.20781850512297922,A_g=-0.23535170812974857,K_g=0.7199463436911168,S_h=-0.2807712304486896,B_h=0.41284410546811523,E_h=-0.030472716959302454,L_h=0.2532600188181238,A_h=-0.32896899662800494,K_h=-0.5967653151166354,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.09699999999999999, MAE_g(kcal/mol): 0.077, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.386, MAE_h(kcal/mol): 0.24100000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.09699999999999999, MAE_g(kcal/mol): 0.077, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.386, MAE_h(kcal/mol): 0.24100000000000002)"""), +) + +entry( + index = 1742, + label = "CCC(C)=O + [H] <=> CC[C](C)O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.15924688554820463,B_g=0.05803524180100976,E_g=-0.2899856170779519,L_g=0.1979003944552053,A_g=-0.40246417590006806,K_g=0.9369719049846237,S_h=-0.19015943003157684,B_h=0.40272807241450986,E_h=0.06867906788349885,L_h=0.22522101415867424,A_h=-0.8184897004589549,K_h=-0.31945406119062825,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.105, MAE_g(kcal/mol): 0.081, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.423, MAE_h(kcal/mol): 0.272)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.105, MAE_g(kcal/mol): 0.081, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.423, MAE_h(kcal/mol): 0.272)"""), +) + +entry( + index = 1743, + label = "CCC=C=O + [H] <=> CC[CH]C=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.16610086446495897,B_g=0.1970280698658002,E_g=-0.10815358816876317,L_g=0.041666327446878794,A_g=0.07911764112142204,K_g=1.3723425101438471,S_h=0.2729789528139197,B_h=0.3704740539827248,E_h=0.11906131076569414,L_h=0.08039314094122446,A_h=-0.049231360860879314,K_h=0.24170721585255714,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.040999999999999995, MAE_g(kcal/mol): 0.032, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.266, MAE_h(kcal/mol): 0.16399999999999998)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.040999999999999995, MAE_g(kcal/mol): 0.032, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.266, MAE_h(kcal/mol): 0.16399999999999998)"""), +) + +entry( + index = 1744, + label = "CCC=CO + [H] <=> CCC[CH]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.06946342696808999,B_g=-0.2269876547136879,E_g=-0.019748255830733898,L_g=0.10813892725129418,A_g=0.09627091456014414,K_g=1.2511187140514766,S_h=0.14028298880206186,B_h=-0.6034067107300894,E_h=0.37593524573992476,L_h=0.18110631349447354,A_h=0.07940352901206742,K_h=0.007191180018541186,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.133, MAE_g(kcal/mol): 0.099, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.379, MAE_h(kcal/mol): 0.259)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.133, MAE_g(kcal/mol): 0.099, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.379, MAE_h(kcal/mol): 0.259)"""), +) + +entry( + index = 1745, + label = "CCC=CO + [O]O <=> CCC([CH]O)OO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.046093924522514755,B_g=-3.0912837701721636,E_g=0.2113811080679446,L_g=0.23678847804170985,A_g=1.906381089869395,K_g=-0.7401417575046548,S_h=0.44939377271831543,B_h=-4.434443724093979,E_h=0.24669192779201482,L_h=0.24165590264141565,A_h=2.7629451929953253,K_h=-1.7045955522849063,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.52, MAE_g(kcal/mol): 0.38299999999999995, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.77, MAE_h(kcal/mol): 0.591)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.52, MAE_g(kcal/mol): 0.38299999999999995, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.77, MAE_h(kcal/mol): 0.591)"""), +) + +entry( + index = 1746, + label = "CCC=CO + [O]O <=> CC[CH]C(O)OO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.5651343856772826,B_g=-3.4490834610029437,E_g=0.2715055306082859,L_g=0.14667514881854293,A_g=2.0522645491446125,K_g=-0.4601695470580255,S_h=1.0916812365761748,B_h=-4.840690416701048,E_h=0.35430306201442524,L_h=0.14335445101181593,A_h=2.9112550341116608,K_h=-1.484637807497601,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.588, MAE_g(kcal/mol): 0.415, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8859999999999999, MAE_h(kcal/mol): 0.664)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.588, MAE_g(kcal/mol): 0.415, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8859999999999999, MAE_h(kcal/mol): 0.664)"""), +) + +entry( + index = 1747, + label = "CCC=O + [CH2]O <=> CCC([O])CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.13486577979726885,B_g=-2.9455982332827775,E_g=-0.21162301320618299,L_g=0.3342322659993735,A_g=1.3880370222944045,K_g=-1.039517692221497,S_h=0.8231958549665016,B_h=-4.854948158939644,E_h=-0.08278287048867035,L_h=0.38130114153357636,A_h=2.462345071669822,K_h=-2.446372002087354,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.41, MAE_g(kcal/mol): 0.304, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.769, MAE_h(kcal/mol): 0.608)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.41, MAE_g(kcal/mol): 0.304, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.769, MAE_h(kcal/mol): 0.608)"""), +) + +entry( + index = 1748, + label = "CCC=O + [H] <=> CCC[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.03654233679146566,B_g=-0.06947808788555898,E_g=-0.17955958670149477,L_g=0.09145480317157985,A_g=0.4029333252590758,K_g=1.1086585790052692,S_h=0.2156767568863596,B_h=-0.08108953452100164,E_h=-0.05526432839937003,L_h=0.13464586603523393,A_h=0.4428696644446134,K_h=-0.014895492148497134,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.054000000000000006, MAE_g(kcal/mol): 0.04, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.184, MAE_h(kcal/mol): 0.11699999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.054000000000000006, MAE_g(kcal/mol): 0.04, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.184, MAE_h(kcal/mol): 0.11699999999999999)"""), +) + +entry( + index = 1749, + label = "CCC=O + [H] <=> CC[CH]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.2624011008600411,B_g=0.15813265582056113,E_g=-0.306992281341984,L_g=0.20317832474404285,A_g=-0.16559506281227868,K_g=0.6929775860069036,S_h=-0.29505829452222354,B_h=0.5117979679250851,E_h=-0.06428812310153538,L_h=0.2586772278229168,A_h=-0.23810796061391928,K_h=-0.6338574363131884,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.092, MAE_g(kcal/mol): 0.077, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.37, MAE_h(kcal/mol): 0.233)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.092, MAE_g(kcal/mol): 0.077, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.37, MAE_h(kcal/mol): 0.233)"""), +) + +entry( + index = 1750, + label = "CCCC=O + [H] <=> CCC[CH]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.21833771340698188,B_g=0.06419282713798692,E_g=-0.2795543742987632,L_g=0.18760109993323754,A_g=-0.09228314500857798,K_g=0.7722198449268121,S_h=-0.19518079426470705,B_h=0.32928420635358824,E_h=-0.03975307771717518,L_h=0.22575613764629246,A_h=-0.16570501969329615,K_h=-0.5144149416933005,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.07200000000000001, MAE_g(kcal/mol): 0.061, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.33, MAE_h(kcal/mol): 0.20800000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.07200000000000001, MAE_g(kcal/mol): 0.061, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.33, MAE_h(kcal/mol): 0.20800000000000002)"""), +) + +entry( + index = 1751, + label = "CCCC=O + [OH] <=> CCC[CH]OO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.05991916969577538,B_g=-1.631298295398675,E_g=-0.30724884739769137,L_g=0.2699368124391036,A_g=0.4225862851262613,K_g=-0.5487654713231517,S_h=0.44252513288409207,B_h=-2.25879289353032,E_h=-0.19717467904049013,L_h=0.20171223299714353,A_h=0.654426703522186,K_h=-1.7770424759579369,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.258, MAE_g(kcal/mol): 0.21600000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.47700000000000004, MAE_h(kcal/mol): 0.385)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.258, MAE_g(kcal/mol): 0.21600000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.47700000000000004, MAE_h(kcal/mol): 0.385)"""), +) + +entry( + index = 1752, + label = "COC=O + [H] <=> COC[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.026800157133319652,B_g=-0.026638887041160724,E_g=-0.16662132703510824,L_g=0.08914570867021342,A_g=0.27789769062476694,K_g=1.0917838629984578,S_h=0.2109706023788128,B_h=-0.02704206227155804,E_h=-0.03171889494416688,L_h=0.12032214966802757,A_h=0.24614214338692758,K_h=-0.020327362070759133,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.043, MAE_g(kcal/mol): 0.031, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.18, MAE_h(kcal/mol): 0.114)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.043, MAE_g(kcal/mol): 0.031, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.18, MAE_h(kcal/mol): 0.114)"""), +) + +entry( + index = 1753, + label = "C[CH2] + C=C <=> [CH2]CCC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.04010493973643102,B_g=-0.18655284433420452,E_g=-0.21067005357069846,L_g=0.10565390174029982,A_g=0.44469494866950304,K_g=0.38697491659407673,S_h=0.06956605339037294,B_h=-0.19726997500403862,E_h=-0.08691724921492645,L_h=0.16920897896838552,A_h=0.4917491632862369,K_h=-0.7168162378114867,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.085, MAE_g(kcal/mol): 0.057999999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.152, MAE_h(kcal/mol): 0.098)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.085, MAE_g(kcal/mol): 0.057999999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.152, MAE_h(kcal/mol): 0.098)"""), +) + +entry( + index = 1754, + label = "C[CH2] + C=O <=> CCC[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.4009541014007617,B_g=-0.28327824733588747,E_g=0.06617205099630101,L_g=-0.08498200810901933,A_g=1.6645199343834136,K_g=1.2908571308511827,S_h=0.7579474417707472,B_h=-0.7729968735526688,E_h=-0.048754881043137036,L_h=-0.05000838948673596,A_h=2.7110528756138237,K_h=0.591296792900701,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.245, MAE_g(kcal/mol): 0.17, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.379, MAE_h(kcal/mol): 0.28)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.245, MAE_g(kcal/mol): 0.17, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.379, MAE_h(kcal/mol): 0.28)"""), +) + +entry( + index = 1755, + label = "C[CH2] + CC=O <=> CCC(C)[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.277824386037422,B_g=-0.2423596266799273,E_g=-0.018560721515745445,L_g=-0.0486156023271816,A_g=1.8817434180627517,K_g=0.7974073011385426,S_h=0.5015353256967899,B_h=-0.5266861296148477,E_h=0.005204625701492602,L_h=-0.010335946815640236,A_h=3.1999651513698106,K_h=0.007220501853479173,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.221, MAE_g(kcal/mol): 0.152, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.275, MAE_h(kcal/mol): 0.196)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.221, MAE_g(kcal/mol): 0.152, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.275, MAE_h(kcal/mol): 0.196)"""), +) + +entry( + index = 1756, + label = "C[CH]O + C=C <=> [CH2]CC(C)O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.15181380039142506,B_g=0.1491308524945993,E_g=-0.1152348113062869,L_g=0.0027342611079672397,A_g=0.4790674696755578,K_g=0.5224491244663088,S_h=0.3807293657522856,B_h=0.030047550352701652,E_h=-0.025121482083119925,L_h=0.045060329840950736,A_h=0.5686896581635135,K_h=-0.5370880505590985,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.114, MAE_g(kcal/mol): 0.075, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.107, MAE_h(kcal/mol): 0.08199999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.114, MAE_g(kcal/mol): 0.075, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.107, MAE_h(kcal/mol): 0.08199999999999999)"""), +) + +entry( + index = 1757, + label = "C[O] + C=O <=> COC[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.349384324203578,B_g=-0.29804912168589814,E_g=-0.35727922826063085,L_g=0.22502309177284277,A_g=0.44849212629397234,K_g=-0.0622869078670178,S_h=-0.21218745852873921,B_h=-0.3306623325956737,E_h=-0.31494582906891283,L_h=0.2289595481132675,A_h=0.8302111039754149,K_h=-1.0755908796539548,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.107, MAE_g(kcal/mol): 0.083, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.142, MAE_h(kcal/mol): 0.113)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.107, MAE_g(kcal/mol): 0.083, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.142, MAE_h(kcal/mol): 0.113)"""), +) + +entry( + index = 1758, + label = "O=CO + C[CH]C <=> CC(C)C([O])O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.6185734298517629,B_g=-1.6101719133258554,E_g=0.10860807661030195,L_g=-0.0516577427019977,A_g=1.696539378135695,K_g=0.3657605690164435,S_h=1.1377165174288137,B_h=-2.6036616551534486,E_h=0.0429564881841502,L_h=-0.03484900082379694,A_h=2.3121439721999866,K_h=-0.5381216452406624,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.38299999999999995, MAE_g(kcal/mol): 0.252, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.489, MAE_h(kcal/mol): 0.37200000000000005)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.38299999999999995, MAE_g(kcal/mol): 0.252, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.489, MAE_h(kcal/mol): 0.37200000000000005)"""), +) + +entry( + index = 1759, + label = "O=CO + [CH2]CC <=> CCCC([O])O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.3496188988830819,B_g=-1.2060730451279948,E_g=0.05903218418890129,L_g=0.0013414739484128818,A_g=1.4815956671227848,K_g=0.43496742992882603,S_h=0.7038486563101622,B_h=-1.9539997498086854,E_h=0.01963829894971645,L_h=0.034152607244019764,A_h=2.0759126090220983,K_h=-0.3945912632192186,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.302, MAE_g(kcal/mol): 0.198, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.39, MAE_h(kcal/mol): 0.306)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.302, MAE_g(kcal/mol): 0.198, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.39, MAE_h(kcal/mol): 0.306)"""), +) + +entry( + index = 1760, + label = "O=CO + [H] <=> [O]CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.07510054973491789,B_g=-0.2947797370903127,E_g=-0.14557558000836843,L_g=0.10492818632558466,A_g=0.4032705263608627,K_g=1.0989530516407957,S_h=0.26798691041572753,B_h=-0.3457190948363297,E_h=-0.012249196545343856,L_h=0.14281932752419768,A_h=0.36013077670835003,K_h=0.023105605931133352,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.079, MAE_g(kcal/mol): 0.055, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.185, MAE_h(kcal/mol): 0.126)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.079, MAE_g(kcal/mol): 0.055, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.185, MAE_h(kcal/mol): 0.126)"""), +) + +entry( + index = 1761, + label = "[CH2]CC + C=O <=> CCCC[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.3479402238328822,B_g=-0.211579030453776,E_g=0.04017824432377599,L_g=-0.06211097685738988,A_g=1.5340524298268425,K_g=1.1242064819811366,S_h=0.6378745276996927,B_h=-0.600239952556787,E_h=-0.0009822814704225475,L_h=-0.03643971036918271,A_h=2.5881577349299882,K_h=0.46002293788333554,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.21600000000000003, MAE_g(kcal/mol): 0.152, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.331, MAE_h(kcal/mol): 0.24600000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.21600000000000003, MAE_g(kcal/mol): 0.152, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.331, MAE_h(kcal/mol): 0.24600000000000002)"""), +) + +entry( + index = 1762, + label = "[CH2]O + C=CC <=> [CH2]C(C)CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.24488130448459414,B_g=-2.51494844354857,E_g=-0.19616307573512962,L_g=0.2454824021008229,A_g=0.6244011445456877,K_g=-0.654089502420399,S_h=0.9407470912328895,B_h=-3.9306872694006376,E_h=-0.00594500203367676,L_h=0.21207017118898727,A_h=0.9581056175161775,K_h=-2.0351039452471555,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.336, MAE_g(kcal/mol): 0.271, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.68, MAE_h(kcal/mol): 0.5579999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.336, MAE_g(kcal/mol): 0.271, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.68, MAE_h(kcal/mol): 0.5579999999999999)"""), +) + +entry( + index = 1763, + label = "[CH2]O + O=C=O <=> O=[C]OCO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=1.0597204364937698,B_g=-1.4689432953470438,E_g=-0.2879550800084963,L_g=0.04005362652528954,A_g=0.16712712868778848,K_g=0.38152838575434567,S_h=1.6862180922375234,B_h=-2.0214106483311163,E_h=0.03706279936161492,L_h=-0.05659847188904842,A_h=0.10735456816670302,K_h=-0.513168763708436,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.292, MAE_g(kcal/mol): 0.215, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.521, MAE_h(kcal/mol): 0.371)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.292, MAE_g(kcal/mol): 0.215, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.521, MAE_h(kcal/mol): 0.371)"""), +) + +entry( + index = 1764, + label = "[CH3] + C=C(C)O <=> CC[C](C)O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.03723873037124284,B_g=-0.0349296358698764,E_g=-0.2988114893942858,L_g=0.11235394102362974,A_g=0.22167307213117785,K_g=0.4322991429494693,S_h=0.16327863785217778,B_h=0.06536570053550637,E_h=-0.0822477470010521,L_h=0.1128230903826375,A_h=0.3023960837154547,K_h=-0.5772956167178125,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.061, MAE_g(kcal/mol): 0.047, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.156, MAE_h(kcal/mol): 0.111)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.061, MAE_g(kcal/mol): 0.047, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.156, MAE_h(kcal/mol): 0.111)"""), +) + +entry( + index = 1765, + label = "[CH3] + C=CCO <=> [CH2]C(C)CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.0748293227617415,B_g=-0.2559063144212771,E_g=-0.35057918897730095,L_g=0.1298004328117317,A_g=0.4288098445918489,K_g=0.3832657044744214,S_h=0.2786380669569511,B_h=-0.28682618936338383,E_h=-0.19424982600542598,L_h=0.13527628548640067,A_h=0.44709933913441796,K_h=-0.6166381887458559,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.09699999999999999, MAE_g(kcal/mol): 0.065, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.11599999999999999, MAE_h(kcal/mol): 0.098)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.09699999999999999, MAE_g(kcal/mol): 0.065, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.11599999999999999, MAE_h(kcal/mol): 0.098)"""), +) + +entry( + index = 1766, + label = "[CH3] + C=CO <=> CC[CH]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.14478389046504278,B_g=-0.2130891049530823,E_g=-0.3137802861301279,L_g=0.10665817458692585,A_g=0.27560325704086946,K_g=0.5496744482062292,S_h=0.3768662139992059,B_h=-0.21646844642968527,E_h=-0.1553470815014524,L_h=0.09039921711381234,A_h=0.30881756556687373,K_h=-0.3897604909131854,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.077, MAE_g(kcal/mol): 0.057, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.121, MAE_h(kcal/mol): 0.107)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.077, MAE_g(kcal/mol): 0.057, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.121, MAE_h(kcal/mol): 0.107)"""), +) + +entry( + index = 1767, + label = "[CH3] + C=C <=> [CH2]CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.08019521855539305,B_g=-0.16657734428270124,E_g=-0.19078251902400908,L_g=0.11749992305524637,A_g=0.34330737391268035,K_g=0.6053639432122001,S_h=0.05128388930653838,B_h=-0.20056868143456205,E_h=-0.07221967945226072,L_h=0.1707703666788333,A_h=0.3789627251972718,K_h=-0.46903940212676637,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.066, MAE_g(kcal/mol): 0.048, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.154, MAE_h(kcal/mol): 0.099)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.066, MAE_g(kcal/mol): 0.048, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.154, MAE_h(kcal/mol): 0.099)"""), +) + +entry( + index = 1768, + label = "[CH3] + C=O <=> CC[O]", + degeneracy = 1.0, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.3238596668900608,B_g=-0.2287396343512326,E_g=0.004398275240697973,L_g=-0.03737800908719827,A_g=1.2912383147053765,K_g=1.3876265166052724,S_h=0.6929555946307002,B_h=-0.6644547710709773,E_h=-0.08759898187723462,L_h=-0.013466052695270294,A_h=1.9426082169352772,K_h=0.6823924035942905,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.201, MAE_g(kcal/mol): 0.138, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.306, MAE_h(kcal/mol): 0.22899999999999998)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.201, MAE_g(kcal/mol): 0.138, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.306, MAE_h(kcal/mol): 0.22899999999999998)"""), +) + +entry( + index = 1769, + label = "[CH3] + CC=O <=> CC(C)[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.24471270393370076,B_g=-0.23318189234433753,E_g=-0.07351717064826663,L_g=-0.012219874710405866,A_g=1.501556506256819,K_g=0.9811525797774349,S_h=0.5237905984147216,B_h=-0.5364136483555249,E_h=-0.08884515986209907,L_h=0.02166883601917202,A_h=2.408077685658344,K_h=0.17128349879024807,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.193, MAE_g(kcal/mol): 0.133, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.23399999999999999, MAE_h(kcal/mol): 0.168)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.193, MAE_g(kcal/mol): 0.133, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.23399999999999999, MAE_h(kcal/mol): 0.168)"""), +) + +entry( + index = 1770, + label = "[CH3] + CCC=O <=> CCC(C)[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.26577311187790953,B_g=-0.1315377515318074,E_g=-0.12730074638326833,L_g=0.00046914935900778387,A_g=1.2497259268919223,K_g=0.8946458362516403,S_h=0.5058822877263464,B_h=-0.3247539828556693,E_h=-0.10332281586272989,L_h=0.04672434397368146,A_h=1.9031703489436855,K_h=0.09081705326167866,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.16899999999999998, MAE_g(kcal/mol): 0.114, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.168, MAE_h(kcal/mol): 0.11900000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.16899999999999998, MAE_g(kcal/mol): 0.114, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.168, MAE_h(kcal/mol): 0.11900000000000001)"""), +) + +entry( + index = 1771, + label = "[CH]=C + C#C <=> [CH]=CC=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.16385041363346847,B_g=-0.25399306469157346,E_g=-0.1631980028060983,L_g=0.14456397670300788,A_g=0.35246311687206655,K_g=0.629305221439066,S_h=0.033075029810048756,B_h=-0.4913386575971051,E_h=-0.0673009416414135,L_h=0.17767565880672914,A_h=0.6020798976991455,K_h=-0.2708164674872432,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.067, MAE_g(kcal/mol): 0.05, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.11800000000000001, MAE_h(kcal/mol): 0.091)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.067, MAE_g(kcal/mol): 0.05, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.11800000000000001, MAE_h(kcal/mol): 0.091)"""), +) + +entry( + index = 1772, + label = "[CH]=C + C=O <=> C=CC[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.11688416452154865,B_g=-0.09696730813992133,E_g=-0.07180917376312891,L_g=0.01629560976678599,A_g=1.2589842962735913,K_g=1.0930813541944637,S_h=0.4759593551721311,B_h=-0.4435587275656561,E_h=-0.19071654489539858,L_h=0.01189733452608802,A_h=1.9558543558685129,K_h=0.4759740160896002,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.17800000000000002, MAE_g(kcal/mol): 0.12300000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.32299999999999995, MAE_h(kcal/mol): 0.22)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.17800000000000002, MAE_g(kcal/mol): 0.12300000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.32299999999999995, MAE_h(kcal/mol): 0.22)"""), +) + +entry( + index = 1773, + label = "[H] + C=C(C)C <=> C[C](C)C", + degeneracy = 1.0, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.21152771724263453,B_g=0.05547691170267043,E_g=-0.05926675886840519,L_g=0.027335280620937902,A_g=0.003980439092831666,K_g=1.3209340030388224,S_h=0.32817730708467924,B_h=0.16824135841543197,E_h=0.21388812495514248,L_h=0.045998628558966304,A_h=-0.06377499099012061,K_h=0.17675935146491706,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.055999999999999994, MAE_g(kcal/mol): 0.045, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.28300000000000003, MAE_h(kcal/mol): 0.17800000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.055999999999999994, MAE_g(kcal/mol): 0.045, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.28300000000000003, MAE_h(kcal/mol): 0.17800000000000002)"""), +) + +entry( + index = 1774, + label = "[H] + C=C(O)CC <=> [CH2]C(O)CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.2396326960306946,B_g=0.509950692323992,E_g=-0.17543253843397313,L_g=0.02953441824128689,A_g=-0.08619153380021127,K_g=1.347631533749859,S_h=0.3593757394586969,B_h=0.8104115349335396,E_h=0.1228071751790219,L_h=0.023538102996468652,A_h=-0.2653772671062467,K_h=0.32372038817410537,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08, MAE_g(kcal/mol): 0.063, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.315, MAE_h(kcal/mol): 0.205)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08, MAE_g(kcal/mol): 0.063, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.315, MAE_h(kcal/mol): 0.205)"""), +) + +entry( + index = 1775, + label = "[H] + C=CCCO <=> [CH2]CCCO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.18557789332251648,B_g=0.042289416439311014,E_g=-0.16547044501379227,L_g=0.06713234109052006,A_g=0.1985674662000445,K_g=1.2752799060403774,S_h=0.35815155285003597,B_h=0.23974998337044653,E_h=0.06623802512491148,L_h=0.1076404560573484,A_h=-0.027166680070044483,K_h=0.12167828453390943,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.048, MAE_g(kcal/mol): 0.039, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.299, MAE_h(kcal/mol): 0.193)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.048, MAE_g(kcal/mol): 0.039, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.299, MAE_h(kcal/mol): 0.193)"""), +) + +entry( + index = 1776, + label = "[H] + C=CCO <=> C[CH]CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.1712541769553101,B_g=-0.7668172968394882,E_g=-0.2560602540547015,L_g=0.17180396136039733,A_g=0.00040317523039731427,K_g=0.8001269013290407,S_h=0.49421952787976225,B_h=-1.2363551701602005,E_h=0.029585731452428366,L_h=0.22058083377973786,A_h=-0.19669819922274787,K_h=-0.6006431277871841,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.11199999999999999, MAE_g(kcal/mol): 0.081, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.36200000000000004, MAE_h(kcal/mol): 0.27699999999999997)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.11199999999999999, MAE_g(kcal/mol): 0.081, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.36200000000000004, MAE_h(kcal/mol): 0.27699999999999997)"""), +) + +entry( + index = 1777, + label = "[H] + C=CC <=> C[CH]C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.12300509756485332,B_g=0.07386903266752246,E_g=-0.08762830371217263,L_g=0.0555502162900154,A_g=0.012410466637502782,K_g=1.3242766922217528,S_h=0.23555696097431447,B_h=0.20243061795312423,E_h=0.14776738716998292,L_h=0.08683661416884698,A_h=-0.037172756242632374,K_h=0.17221446704952917,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.043, MAE_g(kcal/mol): 0.034, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.278, MAE_h(kcal/mol): 0.172)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.043, MAE_g(kcal/mol): 0.034, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.278, MAE_h(kcal/mol): 0.172)"""), +) + +entry( + index = 1778, + label = "[H] + C=CC <=> [CH2]CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.06505782126865751,B_g=0.0583797733615311,E_g=-0.11797640287298863,L_g=0.07369310165789454,A_g=0.04821242709678429,K_g=1.245356973486162,S_h=0.1764588026568027,B_h=0.18671411442636346,E_h=0.10712732394593365,L_h=0.10247981310826278,A_h=0.015775147196636728,K_h=0.08102356039239116,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.033, MAE_g(kcal/mol): 0.025, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.253, MAE_h(kcal/mol): 0.155)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.033, MAE_g(kcal/mol): 0.025, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.253, MAE_h(kcal/mol): 0.155)"""), +) + +entry( + index = 1779, + label = "[H] + CC=CCO <=> CC[CH]CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.183356764325964,B_g=-1.225029611415403,E_g=-0.2420224255781405,L_g=0.2028777759359285,A_g=0.13004966840870455,K_g=0.630617373552541,S_h=0.6330144335587213,B_h=-2.4246225310221026,E_h=-0.029380478607862463,L_h=0.304998396566201,A_h=0.000659741286104696,K_h=-0.9579809997176911,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.17300000000000001, MAE_g(kcal/mol): 0.127, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.413, MAE_h(kcal/mol): 0.342)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.17300000000000001, MAE_g(kcal/mol): 0.127, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.413, MAE_h(kcal/mol): 0.342)"""), +) + +entry( + index = 1780, + label = "[H] + CC=CO <=> C[CH]CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6815347399223544,B_g=1.786315506257075,E_g=-0.08890380353197504,L_g=0.07948416405814687,A_g=0.06614272916136302,K_g=1.4708345537005438,S_h=-1.236201230526776,B_h=2.7927508382097885,E_h=0.08255562626790096,L_h=0.17547652118638016,A_h=-0.04514829534576469,K_h=0.5701190976167403,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.275, MAE_g(kcal/mol): 0.21899999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.68, MAE_h(kcal/mol): 0.526)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.275, MAE_g(kcal/mol): 0.21899999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.68, MAE_h(kcal/mol): 0.526)"""), +) + +entry( + index = 1781, + label = "[H] + CCC=CO <=> CC[CH]CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.4570247802609264,B_g=0.09974555200029553,E_g=-0.09379321950788429,L_g=-0.006641395613453938,A_g=0.23965468740689808,K_g=1.5147000187677713,S_h=0.5865393251820127,B_h=0.2159259924833325,E_h=0.2272515512281298,L_h=0.020620580420139,A_h=0.11615111864809899,K_h=0.4811639808736237,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.073, MAE_g(kcal/mol): 0.059000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.272, MAE_h(kcal/mol): 0.18100000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.073, MAE_g(kcal/mol): 0.059000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.272, MAE_h(kcal/mol): 0.18100000000000002)"""), +) + +entry( + index = 1782, + label = "[H] + CCCC=O <=> CCCC[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.030201489986126085,B_g=-0.10092575585654949,E_g=-0.16786017456123814,L_g=0.08759898187723462,A_g=0.4216553168669802,K_g=1.061069240900917,S_h=0.19975500051503298,B_h=-0.13972587393824012,E_h=-0.05537428528038748,L_h=0.1376000409052361,A_h=0.5026715468006369,K_h=-0.11170886065499402,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.054000000000000006, MAE_g(kcal/mol): 0.039, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.184, MAE_h(kcal/mol): 0.11900000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.054000000000000006, MAE_g(kcal/mol): 0.039, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.184, MAE_h(kcal/mol): 0.11900000000000001)"""), +) + +entry( + index = 1783, + label = "[OH] + C=CCC <=> [CH2]C(O)CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.20278981043111455,B_g=-2.09583679586246,E_g=0.6351549275091943,L_g=-0.01061450424755111,A_g=3.4751652331802823,K_g=0.7980157292135057,S_h=0.47862031169275343,B_h=-3.977177038694815,E_h=0.7974806057258876,L_h=0.12395805720033788,A_h=6.028833159764464,K_h=-0.4184812282349432,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.483, MAE_g(kcal/mol): 0.342, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.784, MAE_h(kcal/mol): 0.6409999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.483, MAE_g(kcal/mol): 0.342, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.784, MAE_h(kcal/mol): 0.6409999999999999)"""), +) + diff --git a/input/kinetics/libraries/LithiumAnalogyKinetics/dictionary.txt b/input/kinetics/libraries/LithiumAnalogyKinetics/dictionary.txt new file mode 100644 index 0000000000..4e6cb3bfa7 --- /dev/null +++ b/input/kinetics/libraries/LithiumAnalogyKinetics/dictionary.txt @@ -0,0 +1,1098 @@ +[Li]O[C]1OCCO1 +multiplicity 2 +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {5,S} {6,S} +3 O u0 p2 c0 {6,S} {7,S} +4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +5 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +6 C u1 p0 c0 {1,S} {2,S} {3,S} +7 Li u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} + +[Li]OC[=O]OC[CH2] +multiplicity 2 +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {6,S} {7,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +5 C u1 p0 c0 {4,S} {10,S} {11,S} +6 C u0 p0 c0 {1,S} {2,S} {3,D} +7 Li u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} + +[Li]OCCO[C]=O +multiplicity 2 +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {5,S} {7,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +5 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +6 C u1 p0 c0 {1,S} {3,D} +7 Li u0 p0 c0 {2,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +[Li]O[C](OC)OC +multiplicity 2 +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {5,S} {6,S} +3 O u0 p2 c0 {6,S} {7,S} +4 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +6 C u1 p0 c0 {1,S} {2,S} {3,S} +7 Li u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} + +[Li]OC(=O)OC +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {5,S} {6,S} +3 O u0 p2 c0 {5,D} +4 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {2,S} {3,D} +6 Li u0 p0 c0 {2,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} + +[CH3] +multiplicity 2 +1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +O=CCCO[Li] +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +5 C u0 p0 c0 {2,D} {3,S} {11,S} +6 Li u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} + +[Li]OC=C +1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,D} {5,S} +3 C u0 p0 c0 {2,D} {6,S} {7,S} +4 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +C=O +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + +[Li]N[CH2] +multiplicity 2 +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 C u1 p0 c0 {1,S} {5,S} {6,S} +3 Li u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +[Li] +multiplicity 2 +1 Li u1 p0 c0 + +N=C +1 N u0 p1 c0 {2,D} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} + +[Li]O[CH]O +multiplicity 2 +1 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {3,S} {4,S} +3 C u1 p0 c0 {1,S} {2,S} {5,S} +4 Li u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} + +O=[CH] +multiplicity 2 +1 O u0 p2 c0 {2,D} +2 C u1 p0 c0 {1,D} {3,S} +3 H u0 p0 c0 {2,S} + +[Li]O +1 O u0 p2 c0 {2,S} {3,S} +2 Li u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +[Li]OC1OCCC1 +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {5,S} {7,S} +3 C u0 p0 c0 {4,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {3,S} {6,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {2,S} {3,S} {12,S} +6 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} +7 Li u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} + +O=CCCCO[Li] +1 O u0 p2 c0 {5,S} {7,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {3,S} {6,S} {10,S} {11,S} +5 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} +6 C u0 p0 c0 {2,D} {4,S} {14,S} +7 Li u0 p0 c0 {1,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} + +[Li]OC(=O)OC[CH2] +multiplicity 2 +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {6,S} {7,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +5 C u1 p0 c0 {4,S} {10,S} {11,S} +6 C u0 p0 c0 {1,S} {2,S} {3,D} +7 Li u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} + +C=C +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +[Li]OC(=O)O[Li] +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 Li u0 p0 c0 {1,S} +6 Li u0 p0 c0 {2,S} + +[Li]O[CH2] +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 C u1 p0 c0 {1,S} {4,S} {5,S} +3 Li u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +[Li]OC +1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 Li u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +C[CH2] +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u1 p0 c0 {1,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} + +COCC +1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +[Li]NC +1 N u0 p1 c0 {2,S} {3,S} {7,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 Li u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {1,S} + +CNC +1 N u0 p1 c0 {2,S} {3,S} {10,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {1,S} + +[Li]N(C)C +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} + +[H] +multiplicity 2 +1 H u1 p0 c0 + +CNCC +1 N u0 p1 c0 {2,S} {4,S} {13,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {1,S} + +[Li]NCC +1 N u0 p1 c0 {2,S} {4,S} {10,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {1,S} + +[Li]N(C)CC +1 N u0 p1 c0 {2,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +5 Li u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} + +O +1 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +[Li]N +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 Li u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +N +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +CO +1 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} + +CN +1 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} + +CCO +1 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} + +[Li]OCC +1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +CCN +1 N u0 p1 c0 {2,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} + +COC +1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +[Li][H] +1 Li u0 p0 c0 {2,S} +2 H u0 p0 c0 {1,S} + +C +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} + +[Li]F +1 F u0 p3 c0 {2,S} +2 Li u0 p0 c0 {1,S} + +CF +1 F u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +[Li]Cl +1 Cl u0 p3 c0 {2,S} +2 Li u0 p0 c0 {1,S} + +CCl +1 Cl u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +OC[CH2] +multiplicity 2 +1 O u0 p2 c0 {2,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u1 p0 c0 {2,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} + +[Li]OC[CH2] +multiplicity 2 +1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u1 p0 c0 {2,S} {7,S} {8,S} +4 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +O=C=O +1 O u0 p2 c0 {3,D} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,D} {2,D} + +[Li]OCO +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +4 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} + +[Li]OCF +1 F u0 p3 c0 {3,S} +2 O u0 p2 c0 {3,S} {4,S} +3 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +4 Li u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} + +[Li]OCCl +1 Cl u0 p3 c0 {3,S} +2 O u0 p2 c0 {3,S} {4,S} +3 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +4 Li u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} + +[Li]OC(=O)OCC +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {6,S} {7,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +5 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +6 C u0 p0 c0 {1,S} {2,S} {3,D} +7 Li u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} + +[Li]O[Li] +1 O u0 p2 c0 {2,S} {3,S} +2 Li u0 p0 c0 {1,S} +3 Li u0 p0 c0 {1,S} + +O=C +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + +[Li]OCO[Li] +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,S} {5,S} +3 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +4 Li u0 p0 c0 {1,S} +5 Li u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +[Li][O] +multiplicity 2 +1 O u1 p2 c0 {2,S} +2 Li u0 p0 c0 {1,S} + +[Li]OC(=O)[O] +multiplicity 2 +1 O u0 p2 c0 {4,S} {5,S} +2 O u1 p2 c0 {4,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 Li u0 p0 c0 {1,S} + +O1CC1 +1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +[Li]NCCC[CH2] +multiplicity 2 +1 N u0 p1 c0 {3,S} {6,S} {13,S} +2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +5 C u1 p0 c0 {4,S} {14,S} {15,S} +6 Li u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} + +N1CCCC1 +1 N u0 p1 c0 {4,S} {5,S} {14,S} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +5 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} + +O=C1OCCO1 +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {5,S} {6,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +5 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} +6 C u0 p0 c0 {1,S} {2,S} {3,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} + +[Li]OCCCCC[CH2] +multiplicity 2 +1 O u0 p2 c0 {6,S} {8,S} +2 C u0 p0 c0 {3,S} {4,S} {11,S} {12,S} +3 C u0 p0 c0 {2,S} {5,S} {13,S} {14,S} +4 C u0 p0 c0 {2,S} {6,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {7,S} {15,S} {16,S} +6 C u0 p0 c0 {1,S} {4,S} {17,S} {18,S} +7 C u1 p0 c0 {5,S} {19,S} {20,S} +8 Li u0 p0 c0 {1,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} + +O1CCCCCC1 +1 O u0 p2 c0 {6,S} {7,S} +2 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} +3 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {6,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {7,S} {14,S} {15,S} +6 C u0 p0 c0 {1,S} {4,S} {16,S} {17,S} +7 C u0 p0 c0 {1,S} {5,S} {18,S} {19,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} + +[Li]OCCC[CH2] +multiplicity 2 +1 O u0 p2 c0 {4,S} {6,S} +2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S} +5 C u1 p0 c0 {3,S} {13,S} {14,S} +6 Li u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +O1CCCC1 +1 O u0 p2 c0 {4,S} {5,S} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +5 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} + +[Li]CC +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 Li u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +[Li]O[CH]OC +multiplicity 2 +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,S} {5,S} +3 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +4 C u1 p0 c0 {1,S} {2,S} {9,S} +5 Li u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} + +[Li]OC1OCCCC1 +1 O u0 p2 c0 {6,S} {7,S} +2 O u0 p2 c0 {6,S} {8,S} +3 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} +4 C u0 p0 c0 {3,S} {6,S} {13,S} {14,S} +5 C u0 p0 c0 {3,S} {7,S} {9,S} {10,S} +6 C u0 p0 c0 {1,S} {2,S} {4,S} {15,S} +7 C u0 p0 c0 {1,S} {5,S} {16,S} {17,S} +8 Li u0 p0 c0 {2,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} + +O=CCCCCO[Li] +1 O u0 p2 c0 {6,S} {8,S} +2 O u0 p2 c0 {7,D} +3 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} +4 C u0 p0 c0 {3,S} {6,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {7,S} {13,S} {14,S} +6 C u0 p0 c0 {1,S} {4,S} {15,S} {16,S} +7 C u0 p0 c0 {2,D} {5,S} {17,S} +8 Li u0 p0 c0 {1,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} + +[Lip] +1 Li u0 p0 c+1 + +[Li]OC1OCC1 +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {2,S} {3,S} {9,S} +5 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +6 Li u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} + +[Li]OC[=O]OCCO[C]1OCCO1 +multiplicity 2 +1 O u0 p2 c0 {8,S} {11,S} +2 O u0 p2 c0 {9,S} {11,S} +3 O u0 p2 c0 {10,S} {11,S} +4 O u0 p2 c0 {7,S} {12,S} +5 O u0 p2 c0 {12,S} {13,S} +6 O u0 p2 c0 {12,D} +7 C u0 p0 c0 {4,S} {8,S} {14,S} {15,S} +8 C u0 p0 c0 {1,S} {7,S} {16,S} {17,S} +9 C u0 p0 c0 {2,S} {10,S} {18,S} {19,S} +10 C u0 p0 c0 {3,S} {9,S} {20,S} {21,S} +11 C u1 p0 c0 {1,S} {2,S} {3,S} +12 C u0 p0 c0 {4,S} {5,S} {6,D} +13 Li u0 p0 c0 {5,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {10,S} + +[Li]OC[=O]OCC[Li] +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {6,S} {8,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +5 C u0 p0 c0 {4,S} {7,S} {11,S} {12,S} +6 C u0 p0 c0 {1,S} {2,S} {3,D} +7 Li u0 p0 c0 {5,S} +8 Li u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} + +[Li]OC[=O]OCCC1[O[Li]]OCCO1 +1 O u0 p2 c0 {7,S} {10,S} +2 O u0 p2 c0 {7,S} {11,S} +3 O u0 p2 c0 {9,S} {12,S} +4 O u0 p2 c0 {7,S} {13,S} +5 O u0 p2 c0 {12,S} {14,S} +6 O u0 p2 c0 {12,D} +7 C u0 p0 c0 {1,S} {2,S} {4,S} {8,S} +8 C u0 p0 c0 {7,S} {9,S} {15,S} {16,S} +9 C u0 p0 c0 {3,S} {8,S} {17,S} {18,S} +10 C u0 p0 c0 {1,S} {11,S} {19,S} {20,S} +11 C u0 p0 c0 {2,S} {10,S} {21,S} {22,S} +12 C u0 p0 c0 {3,S} {5,S} {6,D} +13 Li u0 p0 c0 {4,S} +14 Li u0 p0 c0 {5,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {11,S} +22 H u0 p0 c0 {11,S} + +COCCOC +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +5 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} + +[Li]OCCOC +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +6 Li u0 p0 c0 {2,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} + +O=C1OCC[F]O1 +1 F u0 p3 c0 {6,S} +2 O u0 p2 c0 {5,S} {7,S} +3 O u0 p2 c0 {6,S} {7,S} +4 O u0 p2 c0 {7,D} +5 C u0 p0 c0 {2,S} {6,S} {8,S} {9,S} +6 C u0 p0 c0 {1,S} {3,S} {5,S} {10,S} +7 C u0 p0 c0 {2,S} {3,S} {4,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} + +O=C1OC[CH]O1 +multiplicity 2 +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {5,S} {6,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +5 C u1 p0 c0 {2,S} {4,S} {9,S} +6 C u0 p0 c0 {1,S} {2,S} {3,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} + +[Li]C[CH2] +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u1 p0 c0 {1,S} {6,S} {7,S} +3 Li u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} + +[Li]O[O] +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 O u1 p2 c0 {1,S} +3 Li u0 p0 c0 {1,S} + +CCC +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} + +[Li]OO +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 Li u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +C[CH]C +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u1 p0 c0 {1,S} {2,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} + +CC +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +CC[C]C +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} + +C[C][C]C +multiplicity 2 +1 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +4 C u1 p0 c0 {1,S} {2,S} {3,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} + +[Li]OC[=O]O[Li] +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 Li u0 p0 c0 {1,S} +6 Li u0 p0 c0 {2,S} + +[Li]OC(=O)OCC[Li] +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {6,S} {8,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +5 C u0 p0 c0 {4,S} {7,S} {11,S} {12,S} +6 C u0 p0 c0 {1,S} {2,S} {3,D} +7 Li u0 p0 c0 {5,S} +8 Li u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} + +O=CCOC[Li] +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +5 C u0 p0 c0 {2,D} {3,S} {11,S} +6 Li u0 p0 c0 {4,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} + +N=CCNC[Li] +1 N u0 p1 c0 {3,S} {4,S} {11,S} +2 N u0 p1 c0 {5,D} {13,S} +3 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +5 C u0 p0 c0 {2,D} {3,S} {12,S} +6 Li u0 p0 c0 {4,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {2,S} + +[Li]NC=C +1 N u0 p1 c0 {2,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {5,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +O1CCO[C]1OC2(O[Li])OCCO2 +multiplicity 2 +1 O u0 p2 c0 {2,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {13,S} {14,S} +3 C u0 p0 c0 {2,S} {4,S} {15,S} {16,S} +4 O u0 p2 c0 {3,S} {5,S} +5 C u1 p0 c0 {1,S} {4,S} {6,S} +6 O u0 p2 c0 {5,S} {7,S} +7 C u0 p0 c0 {6,S} {8,S} {9,S} {12,S} +8 O u0 p2 c0 {7,S} {17,S} +9 O u0 p2 c0 {7,S} {10,S} +10 C u0 p0 c0 {9,S} {11,S} {18,S} {19,S} +11 C u0 p0 c0 {10,S} {12,S} {20,S} {21,S} +12 O u0 p2 c0 {7,S} {11,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 Li u0 p0 c0 {8,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {11,S} +21 H u0 p0 c0 {11,S} + +O1CCOC1(O[Li])OC(=O)OC[CH2] +multiplicity 2 +1 O u0 p2 c0 {2,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {13,S} {14,S} +3 C u0 p0 c0 {2,S} {4,S} {15,S} {16,S} +4 O u0 p2 c0 {3,S} {5,S} +5 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +6 O u0 p2 c0 {5,S} {17,S} +7 O u0 p2 c0 {5,S} {8,S} +8 C u0 p0 c0 {7,S} {9,D} {10,S} +9 O u0 p2 c0 {8,D} +10 O u0 p2 c0 {8,S} {11,S} +11 C u0 p0 c0 {10,S} {12,S} {18,S} {19,S} +12 C u1 p0 c0 {11,S} {20,S} {21,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 Li u0 p0 c0 {6,S} +18 H u0 p0 c0 {11,S} +19 H u0 p0 c0 {11,S} +20 H u0 p0 c0 {12,S} +21 H u0 p0 c0 {12,S} + +[Li]OC(=O)OCCOC(=O)O[Li] +1 O u0 p2 c0 {2,S} {11,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 O u0 p2 c0 {2,D} +4 O u0 p2 c0 {2,S} {5,S} +5 C u0 p0 c0 {4,S} {6,S} {12,S} {13,S} +6 C u0 p0 c0 {5,S} {7,S} {14,S} {15,S} +7 O u0 p2 c0 {6,S} {8,S} +8 C u0 p0 c0 {7,S} {9,D} {10,S} +9 O u0 p2 c0 {8,D} +10 O u0 p2 c0 {8,S} {16,S} +11 Li u0 p0 c0 {1,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 Li u0 p0 c0 {10,S} + +[Li]CCO[C]1OCCO1 +multiplicity 2 +1 Li u0 p0 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +3 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} +4 O u0 p2 c0 {3,S} {5,S} +5 C u1 p0 c0 {4,S} {6,S} {9,S} +6 O u0 p2 c0 {5,S} {7,S} +7 C u0 p0 c0 {6,S} {8,S} {14,S} {15,S} +8 C u0 p0 c0 {7,S} {9,S} {16,S} {17,S} +9 O u0 p2 c0 {5,S} {8,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} + diff --git a/input/kinetics/libraries/LithiumAnalogyKinetics/reactions.py b/input/kinetics/libraries/LithiumAnalogyKinetics/reactions.py new file mode 100644 index 0000000000..b2e9d3c60b --- /dev/null +++ b/input/kinetics/libraries/LithiumAnalogyKinetics/reactions.py @@ -0,0 +1,44 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "LithiumAnalogyKinetics" +shortDesc = "" +longDesc = """ + +""" +autoGenerated=False +entry( + index = 0, + label = "O1CCO[C]1OC2(O[Li])OCCO2 <=> O1CCOC1(O[Li])OC(=O)OC[CH2]", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.99833e+12,'s^-1'), n=0.39066, Ea=(59.4863,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.140536907525525,B=1.0466026029403899,E=-0.4141994326786929,L=4.770587031445122,A=0.9093778018261982,comment='')), + longDesc = +""" +analogy to [Li]O[C]1OCCO1 <=> [Li]OC[=O]OC[CH2] +""", +) + +entry( + index = 1, + label = "[Li]OC(=O)OC[CH2] + [Li]OC(=O)OC[CH2] <=> C=C + [Li]OC(=O)OCCOC(=O)O[Li]", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.60363e+10,'m^3/(mol*s)'), n=-1.06749, Ea=(2.37772,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1000,'K'), comment="""Fitted to 50 data points; dA = *|/ 2.80611, dn = +|- 0.142081, dEa = +|- 0.590342 kJ/mol"""), + longDesc = +""" +analogy to [Li]OC(=O)OC[CH2] + C[CH2] <=> C=C + [Li]OC(=O)OCC +""", +) + +entry( + index = 2, + label = "O1CCO[C]1OC2(O[Li])OCCO2 <=> O=C1OCCO1 + [Li]O[C]1OCCO1", + degeneracy = 1.0, + kinetics = ArrheniusBM(A=(1.64384e+31,'s^-1'), n=-4.72524, w0=(741100,'J/mol'), E0=(9911.42,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.2101947124094859, var=22.757813031131217, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_Ext-3R-R_5R!H->C',), comment="""BM rule fitted to 3 training reactions at node Root_Ext-3R-R_5R!H->C + Total Standard Deviation in ln(k): 10.091746105650293"""), + longDesc = +""" +Higher up rule Root_Ext-3R-R_5R!H->C in 1,2_Elimination_LiR +""", +) + + \ No newline at end of file diff --git a/input/kinetics/libraries/LithiumPrimaryChargedKinetics/dictionary.txt b/input/kinetics/libraries/LithiumPrimaryChargedKinetics/dictionary.txt new file mode 100644 index 0000000000..5c272522ca --- /dev/null +++ b/input/kinetics/libraries/LithiumPrimaryChargedKinetics/dictionary.txt @@ -0,0 +1,619 @@ +[Lip] +1 Li u0 p0 c+1 + +N=C +1 N u0 p1 c0 {2,D} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} + +[Li]N[CH2] +multiplicity 2 +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 C u1 p0 c0 {1,S} {5,S} {6,S} +3 Li u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +[Li]OC(=O)OC[CH2] +multiplicity 2 +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {6,S} {7,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +5 C u1 p0 c0 {4,S} {10,S} {11,S} +6 C u0 p0 c0 {1,S} {2,S} {3,D} +7 Li u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} + +C=C +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +[Li]OC(=O)O[Li] +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 Li u0 p0 c0 {1,S} +6 Li u0 p0 c0 {2,S} + +N#CCC[CH2] +multiplicity 2 +1 N u0 p1 c0 {5,T} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +4 C u1 p0 c0 {2,S} {10,S} {11,S} +5 C u0 p0 c0 {1,T} {3,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +[Li]N=C=C +1 N u0 p1 c0 {3,D} {4,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +O=COC[CH2] +multiplicity 2 +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +4 C u1 p0 c0 {3,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {2,D} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} + +[Li]OC=O +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {5,S} +4 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {3,S} + +O=CCC[O] +multiplicity 2 +1 O u1 p2 c0 {4,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {2,D} {3,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} + +[Li]OC=C +1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,D} {5,S} +3 C u0 p0 c0 {2,D} {6,S} {7,S} +4 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +N=CCN[CH2] +multiplicity 2 +1 N u0 p1 c0 {3,S} {5,S} {8,S} +2 N u0 p1 c0 {4,D} {12,S} +3 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {2,D} {3,S} {9,S} +5 C u1 p0 c0 {1,S} {10,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {2,S} + +[Li]NC=C +1 N u0 p1 c0 {2,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {5,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +C=O +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + +[Li]O[CH2] +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 C u1 p0 c0 {1,S} {4,S} {5,S} +3 Li u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +COCC +1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +[Li]OC +1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 Li u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +C[CH2] +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u1 p0 c0 {1,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} + +CNC +1 N u0 p1 c0 {2,S} {3,S} {10,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {1,S} + +[Li]NC +1 N u0 p1 c0 {2,S} {3,S} {7,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 Li u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {1,S} + +[CH3] +multiplicity 2 +1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +[Li]N(C)C +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} + +[H] +multiplicity 2 +1 H u1 p0 c0 + +CNCC +1 N u0 p1 c0 {2,S} {4,S} {13,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {1,S} + +[Li]NCC +1 N u0 p1 c0 {2,S} {4,S} {10,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {1,S} + +[Li]N(C)CC +1 N u0 p1 c0 {2,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +5 Li u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} + +O +1 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +[Li]O +1 O u0 p2 c0 {2,S} {3,S} +2 Li u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +N +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +[Li]N +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 Li u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +CO +1 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} + +CN +1 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} + +CCO +1 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} + +[Li]OCC +1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +CCN +1 N u0 p1 c0 {2,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} + +COC +1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +C +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} + +[Li][H] +1 Li u0 p0 c0 {2,S} +2 H u0 p0 c0 {1,S} + +CF +1 F u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +[Li]F +1 F u0 p3 c0 {2,S} +2 Li u0 p0 c0 {1,S} + +CCl +1 Cl u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +[Li]Cl +1 Cl u0 p3 c0 {2,S} +2 Li u0 p0 c0 {1,S} + +OC[CH2] +multiplicity 2 +1 O u0 p2 c0 {2,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u1 p0 c0 {2,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} + +O=S(=O)(C)CC[CH2] +multiplicity 2 +1 S u0 p0 c0 {2,D} {3,D} {4,S} {6,S} +2 O u0 p2 c0 {1,D} +3 O u0 p2 c0 {1,D} +4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +5 C u0 p0 c0 {4,S} {7,S} {10,S} {11,S} +6 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +7 C u1 p0 c0 {5,S} {15,S} {16,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} + +[Li]OS(=O)(=C)C +1 S u0 p0 c0 {2,S} {3,D} {4,S} {5,D} +2 O u0 p2 c0 {1,S} {6,S} +3 O u0 p2 c0 {1,D} +4 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {1,D} {10,S} {11,S} +6 Li u0 p0 c0 {2,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} + +CCOC(=O)OC[CH2] +multiplicity 2 +1 O u0 p2 c0 {4,S} {8,S} +2 O u0 p2 c0 {5,S} {8,S} +3 O u0 p2 c0 {8,D} +4 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +5 C u0 p0 c0 {2,S} {7,S} {14,S} {15,S} +6 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +7 C u1 p0 c0 {5,S} {16,S} {17,S} +8 C u0 p0 c0 {1,S} {2,S} {3,D} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} + +[Li]OC(=O)OCC +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {6,S} {7,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +5 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +6 C u0 p0 c0 {1,S} {2,S} {3,D} +7 Li u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} + +O1CC1 +1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +[Li]OC[CH2] +multiplicity 2 +1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u1 p0 c0 {2,S} {7,S} {8,S} +4 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +N1CCCC1 +1 N u0 p1 c0 {4,S} {5,S} {14,S} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +5 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} + +[Li]NCCC[CH2] +multiplicity 2 +1 N u0 p1 c0 {3,S} {6,S} {13,S} +2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +5 C u1 p0 c0 {4,S} {14,S} {15,S} +6 Li u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} + +O=C1OCCO1 +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {5,S} {6,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +5 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} +6 C u0 p0 c0 {1,S} {2,S} {3,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} + +[Li]O[C]1OCCO1 +multiplicity 2 +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {5,S} {6,S} +3 O u0 p2 c0 {6,S} {7,S} +4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +5 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +6 C u1 p0 c0 {1,S} {2,S} {3,S} +7 Li u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} + +O1CCCCCC1 +1 O u0 p2 c0 {6,S} {7,S} +2 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} +3 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {6,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {7,S} {14,S} {15,S} +6 C u0 p0 c0 {1,S} {4,S} {16,S} {17,S} +7 C u0 p0 c0 {1,S} {5,S} {18,S} {19,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} + +[Li]OCCCCC[CH2] +multiplicity 2 +1 O u0 p2 c0 {6,S} {8,S} +2 C u0 p0 c0 {3,S} {4,S} {11,S} {12,S} +3 C u0 p0 c0 {2,S} {5,S} {13,S} {14,S} +4 C u0 p0 c0 {2,S} {6,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {7,S} {15,S} {16,S} +6 C u0 p0 c0 {1,S} {4,S} {17,S} {18,S} +7 C u1 p0 c0 {5,S} {19,S} {20,S} +8 Li u0 p0 c0 {1,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} + +O1CCCC1 +1 O u0 p2 c0 {4,S} {5,S} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +5 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} + +[Li]OCCC[CH2] +multiplicity 2 +1 O u0 p2 c0 {4,S} {6,S} +2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S} +5 C u1 p0 c0 {3,S} {13,S} {14,S} +6 Li u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} diff --git a/input/kinetics/libraries/LithiumPrimaryChargedKinetics/reactions.py b/input/kinetics/libraries/LithiumPrimaryChargedKinetics/reactions.py new file mode 100644 index 0000000000..e1c88df00b --- /dev/null +++ b/input/kinetics/libraries/LithiumPrimaryChargedKinetics/reactions.py @@ -0,0 +1,260 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "LithiumPrimaryChargedKinetics" +shortDesc = "" +longDesc = """ + +""" +autoGenerated=False +entry( + index = 0, + label = "[Lip] + N=C <=> [Li]N[CH2]", + degeneracy = 1.0, + kinetics = ArrheniusChargeTransfer(A=(16042,'m^3/(mol*s)'), n=1.52384, Ea=(2.76381,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=-2.65419313965326,B=1.2542197583042969,E=-0.21990942778263972,L=-9.14111680402368,A=3.645314481406821,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.04604, dn = +|- 0.00586241, dEa = +|- 0.0335255 kJ/mol"""), +) + +entry( + index = 1, + label = "[Li]OC(=O)OC[CH2] + [Lip] <=> C=C + [Li]OC(=O)O[Li]", + degeneracy = 1.0, + kinetics = ArrheniusChargeTransfer(A=(2.23949e+06,'cm^3/(mol*s)'), n=2.34337, Ea=(16.2698,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=-1.3791416734787092,B=0.9825775784337702,E=1.344561385839825,L=1.6867692078977448,A=2.9918711355986547,comment='')), +) + +entry( + index = 2, + label = "N#CCC[CH2] + [Lip] <=> C=C + [Li]N=C=C", + degeneracy = 1.0, + kinetics = ArrheniusChargeTransfer(A=(162517,'cm^3/(mol*s)'), n=2.55635, Ea=(59.4607,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')), +) + +entry( + index = 3, + label = "O=COC[CH2] + [Lip] <=> C=C + [Li]OC=O", + degeneracy = 1.0, + kinetics = ArrheniusChargeTransfer(A=(419384,'cm^3/(mol*s)'), n=2.21898, Ea=(48.2832,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.0247091484586592,B=2.5777645372278832,E=0.3431344611927818,L=9.346538089381045,A=0.8860009592023523,comment='')), +) + +entry( + index = 4, + label = "O=CCC[O] + [Lip] <=> C=O + [Li]OC=C", + degeneracy = 1.0, + kinetics = ArrheniusChargeTransfer(A=(1.74272e+07,'cm^3/(mol*s)'), n=2.05933, Ea=(-27.3358,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=3.2490249849978214,B=2.6960753668589854,E=2.1706425235190108,L=14.985510873166351,A=0.7334126588566799,comment='')), +) + +entry( + index = 5, + label = "N=CCN[CH2] + [Lip] <=> N=C + [Li]NC=C", + degeneracy = 1.0, + kinetics = ArrheniusChargeTransfer(A=(2.45437e+09,'cm^3/(mol*s)'), n=0.869935, Ea=(-36.817,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')), +) + +entry( + index = 6, + label = "[Lip] + C=O <=> [Li]O[CH2]", + degeneracy = 1.0, + kinetics = ArrheniusChargeTransfer(A=(500060,'m^3/(mol*s)'), n=1.50675, Ea=(-0.985354,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=-0.4735938637413528,B=2.67486764340657,E=-5.09678040094995,L=-4.876934525239067,A=3.9944267641274602,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.03252, dn = +|- 0.00416775, dEa = +|- 0.0238342 kJ/mol"""), +) + +entry( + index = 7, + label = "[Lip] + COCC <=> [Li]OC + C[CH2]", + degeneracy = 1.0, + kinetics = ArrheniusChargeTransfer(A=(0.000236033,'m^3/(mol*s)'), n=3.84908, Ea=(56.4483,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.07254, dn = +|- 0.00912116, dEa = +|- 0.0521614 kJ/mol"""), +) + +entry( + index = 8, + label = "[Lip] + CNC <=> [Li]NC + [CH3]", + degeneracy = 1.0, + kinetics = ArrheniusChargeTransfer(A=(5.84081,'m^3/(mol*s)'), n=2.5402, Ea=(97.8358,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=5.9720845035693655,B=-11.11835148496454,E=1.2672065293713617,L=34.51723438776737,A=-10.461680798130194,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.31573, dn = +|- 0.0357396, dEa = +|- 0.204385 kJ/mol"""), +) + +entry( + index = 9, + label = "[Lip] + CNC <=> [Li]N(C)C + [H]", + degeneracy = 1.0, + kinetics = ArrheniusChargeTransfer(A=(0.0200172,'m^3/(mol*s)'), n=2.76621, Ea=(72.0709,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.996332219215656,B=1.029302623121347,E=1.007550487792502,L=7.3685642232941575,A=0.4814345945968402,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.20383, dn = +|- 0.024163, dEa = +|- 0.138181 kJ/mol"""), +) + +entry( + index = 10, + label = "[Lip] + CNCC <=> [Li]NC + C[CH2]", + degeneracy = 1.0, + kinetics = ArrheniusChargeTransfer(A=(117.529,'m^3/(mol*s)'), n=2.07905, Ea=(110.968,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=0.9175438008860265,B=1.1395826064596657,E=0.4944811262263229,L=5.415263196320309,A=0.6943364764189893,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.06164, dn = +|- 0.00779066, dEa = +|- 0.0445526 kJ/mol"""), +) + +entry( + index = 11, + label = "[Lip] + CNCC <=> [Li]NCC + [CH3]", + degeneracy = 1.0, + kinetics = ArrheniusChargeTransfer(A=(1.61257,'m^3/(mol*s)'), n=2.55041, Ea=(96.84,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.877486735996646,B=0.6916407047808263,E=0.748415650862252,L=5.385263016210897,A=0.5210754074032086,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.25373, dn = +|- 0.029453, dEa = +|- 0.168434 kJ/mol"""), +) + +entry( + index = 12, + label = "[Lip] + CNCC <=> [Li]N(C)CC + [H]", + degeneracy = 1.0, + kinetics = ArrheniusChargeTransfer(A=(0.00331961,'m^3/(mol*s)'), n=3.0459, Ea=(70.8277,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.1131935806214712,B=1.1556454917670655,E=1.2169728270193971,L=7.839572648134702,A=0.31656236651087616,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.28575, dn = +|- 0.0327372, dEa = +|- 0.187215 kJ/mol"""), +) + +entry( + index = 13, + label = "[Lip] + O <=> [Li]O + [H]", + degeneracy = 1.0, + kinetics = ArrheniusChargeTransfer(A=(2206.42,'m^3/(mol*s)'), n=1.35569, Ea=(48.8442,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.6576610150461983,B=2.4435784684265482,E=0.404796645816695,L=7.698368077501874,A=0.9750486732350473,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.12448, dn = +|- 0.0152811, dEa = +|- 0.0873886 kJ/mol"""), +) + +entry( + index = 14, + label = "[Lip] + N <=> [Li]N + [H]", + degeneracy = 1.0, + kinetics = ArrheniusChargeTransfer(A=(1.86167,'m^3/(mol*s)'), n=2.44198, Ea=(87.1355,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.9471505265788214,B=1.7274624400621788,E=0.6115119617819315,L=6.871072605917964,A=0.6704069036466952,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.22038, dn = +|- 0.025941, dEa = +|- 0.148349 kJ/mol"""), +) + +entry( + index = 15, + label = "[Lip] + CO <=> [Li]OC + [H]", + degeneracy = 1.0, + kinetics = ArrheniusChargeTransfer(A=(4.02602,'m^3/(mol*s)'), n=2.23116, Ea=(40.7702,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.4067121409688057,B=1.4628968939845368,E=0.9656443938025181,L=7.661570379273675,A=0.443175955652443,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.0796, dn = +|- 0.00997547, dEa = +|- 0.057047 kJ/mol"""), +) + +entry( + index = 16, + label = "[Lip] + CO <=> [Li]O + [CH3]", + degeneracy = 1.0, + kinetics = ArrheniusChargeTransfer(A=(153.764,'m^3/(mol*s)'), n=2.01928, Ea=(47.7262,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.4173362998736376,B=2.357499252462657,E=0.5167298959343533,L=7.9017680525604375,A=1.0064038665607862,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.49606, dn = +|- 0.0524693, dEa = +|- 0.300058 kJ/mol"""), +) + +entry( + index = 17, + label = "[Lip] + CN <=> [Li]NC + [H]", + degeneracy = 1.0, + kinetics = ArrheniusChargeTransfer(A=(0.0885541,'m^3/(mol*s)'), n=2.76407, Ea=(81.1221,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=-5.4761368991675985,B=-6.829449919467144,E=14.43663245128814,L=28.957970295010895,A=0.4259943743771139,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.19079, dn = +|- 0.0227446, dEa = +|- 0.13007 kJ/mol"""), +) + +entry( + index = 18, + label = "[Lip] + CCO <=> [Li]O + C[CH2]", + degeneracy = 1.0, + kinetics = ArrheniusChargeTransfer(A=(0.609636,'m^3/(mol*s)'), n=2.90468, Ea=(55.2021,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.9913576154323054,B=3.1755887609180435,E=-0.2623364392566645,L=7.244831699370673,A=0.5572363451823703,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.27825, dn = +|- 0.0319751, dEa = +|- 0.182857 kJ/mol"""), +) + +entry( + index = 19, + label = "[Lip] + CCO <=> [Li]OCC + [H]", + degeneracy = 1.0, + kinetics = ArrheniusChargeTransfer(A=(3.88747,'m^3/(mol*s)'), n=2.22783, Ea=(40.8372,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=-8.623486006056842,B=14.917486429580572,E=-5.719694357458241,L=40.120001635540106,A=-6.502228345652631,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.09972, dn = +|- 0.0123813, dEa = +|- 0.0708054 kJ/mol"""), +) + +entry( + index = 20, + label = "[Lip] + CCN <=> [Li]N + C[CH2]", + degeneracy = 1.0, + kinetics = ArrheniusChargeTransfer(A=(0.00130946,'m^3/(mol*s)'), n=3.2505, Ea=(88.6985,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.6195332200790409,B=2.120893670736446,E=10.142480436000628,L=-0.8781474558081529,A=3.410407959634951,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.25466, dn = +|- 0.0295493, dEa = +|- 0.168984 kJ/mol"""), +) + +entry( + index = 21, + label = "[Lip] + COC <=> [Li]OC + [CH3]", + degeneracy = 1.0, + kinetics = ArrheniusChargeTransfer(A=(0.327198,'m^3/(mol*s)'), n=2.90093, Ea=(61.3447,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.223920620501668,B=0.8264175269682525,E=0.40415741933873844,L=5.605210034978575,A=0.4397271958947774,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.20785, dn = +|- 0.0245968, dEa = +|- 0.140662 kJ/mol"""), +) + +entry( + index = 22, + label = "[Lip] + COCC <=> [Li]OCC + [CH3]", + degeneracy = 1.0, + kinetics = ArrheniusChargeTransfer(A=(0.137812,'m^3/(mol*s)'), n=2.70251, Ea=(63.027,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.091886494292463,B=0.5254418313743373,E=1.2963729646265112,L=5.721969023897385,A=0.6575614317431779,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.12328, dn = +|- 0.0151425, dEa = +|- 0.086596 kJ/mol"""), +) + +entry( + index = 23, + label = "[Lip] + CN <=> [Li]N + [CH3]", + degeneracy = 1.0, + kinetics = ArrheniusChargeTransfer(A=(0.141645,'m^3/(mol*s)'), n=2.88935, Ea=(85.5741,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=0.8306578175990244,B=1.956506108230911,E=0.011774617070094268,L=6.100850860272114,A=1.0441801517777485,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.50683, dn = +|- 0.0534042, dEa = +|- 0.305404 kJ/mol"""), +) + +entry( + index = 24, + label = "[Lip] + CCN <=> [Li]NCC + [H]", + degeneracy = 1.0, + kinetics = ArrheniusChargeTransfer(A=(0.00450332,'m^3/(mol*s)'), n=2.99604, Ea=(78.6799,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.9852422925798727,B=1.2991389460904967,E=1.413033851489418,L=7.445245509701895,A=0.5371087291175491,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.17557, dn = +|- 0.0210685, dEa = +|- 0.120485 kJ/mol"""), +) + +entry( + index = 25, + label = "[Lip] + C <=> [CH3] + [Li][H]", + degeneracy = 1.0, + kinetics = ArrheniusChargeTransfer(A=(0.67868,'m^3/(mol*s)'), n=3.09275, Ea=(215.149,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=3.39470212956669,B=1.6022203760198037,E=1.4946262264125265,L=10.49010693814182,A=0.4943151788298517,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.37586, dn = +|- 0.0415605, dEa = +|- 0.237673 kJ/mol"""), +) + +entry( + index = 26, + label = "[Lip] + CF <=> [CH3] + [Li]F", + degeneracy = 1.0, + kinetics = ArrheniusChargeTransfer(A=(329.871,'m^3/(mol*s)'), n=2.2276, Ea=(25.9849,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.8681935378213759,B=2.373498032935028,E=0.32859248603303737,L=5.004153890392606,A=0.8849787213003473,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.4013, dn = +|- 0.043947, dEa = +|- 0.251321 kJ/mol"""), +) + +entry( + index = 27, + label = "[Lip] + CCl <=> [CH3] + [Li]Cl", + degeneracy = 1.0, + kinetics = ArrheniusChargeTransfer(A=(4264.72,'m^3/(mol*s)'), n=1.78731, Ea=(-2.88557,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.40096476096442,B=0.7611537028291462,E=0.36695032193123533,L=5.182274882516309,A=0.578711830957878,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.33939, dn = +|- 0.0380613, dEa = +|- 0.217662 kJ/mol"""), +) + +entry( + index = 28, + label = "[Lip] + OC[CH2] <=> [Li]O + C=C", + degeneracy = 1.0, + kinetics = ArrheniusChargeTransfer(A=(32.4209,'m^3/(mol*s)'), n=1.65654, Ea=(57.4026,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.8538812901233412,B=2.675568430768142,E=-6.952996746174581,L=1.5707766756804364,A=-0.4046889575036062,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.06371, dn = +|- 0.00804458, dEa = +|- 0.0460048 kJ/mol"""), +) + +entry( + index = 29, + label = "O=S(=O)(C)CC[CH2] + [Lip] <=> C=C + [Li]OS(=O)(=C)C", + degeneracy = 1.0, + kinetics = ArrheniusChargeTransfer(A=(312580,'cm^3/(mol*s)'), n=2.72776, Ea=(68.0852,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')), +) + +entry( + index = 30, + label = "CCOC(=O)OC[CH2] + [Lip] <=> C=C + [Li]OC(=O)OCC", + degeneracy = 1.0, + kinetics = ArrheniusChargeTransfer(A=(9.5603e+07,'cm^3/(mol*s)'), n=1.70021, Ea=(38.7352,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.1943783976602214,B=0.894154843812189,E=5.394280864555017,L=8.956244842828797,A=0.23494209646668668,comment='')), +) + +entry( + index = 31, + label = "[Lip] + O1CC1 <=> [Li]OC[CH2]", + degeneracy = 1.0, + kinetics = ArrheniusChargeTransfer(A=(885.706,'m^3/(mol*s)'), n=1.77542, Ea=(-0.0494826,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=0.9429002183123382,B=0.4142522035781646,E=0.9271382422782674,L=0.5080999191526422,A=1.2701035125702795,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.16129, dn = +|- 0.0194768, dEa = +|- 0.111383 kJ/mol"""), +) + +entry( + index = 32, + label = "[Lip] + N1CCCC1 <=> [Li]NCCC[CH2]", + degeneracy = 1.0, + kinetics = ArrheniusChargeTransfer(A=(7.84401,'m^3/(mol*s)'), n=2.34419, Ea=(76.6884,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=0.7063184659079954,B=0.6546888841685338,E=1.4167685288377097,L=7.086460323740072,A=0.6763993010322846,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.4264, dn = +|- 0.0462593, dEa = +|- 0.264544 kJ/mol"""), +) + +entry( + index = 33, + label = "[Lip] + O=C1OCCO1 <=> [Li]O[C]1OCCO1", + degeneracy = 1.0, + kinetics = ArrheniusChargeTransfer(A=(303.68,'m^3/(mol*s)'), n=1.59181, Ea=(-29.6323,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=-2.018725993417632,B=4.93569039446143,E=-4.315782362402726,L=-1.68464261284562,A=3.5698295734222367,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.03673, dn = +|- 0.0046983, dEa = +|- 0.0268683 kJ/mol"""), +) + +entry( + index = 34, + label = "[Lip] + O1CCCCCC1 <=> [Li]OCCCCC[CH2]", + degeneracy = 1.0, + kinetics = ArrheniusChargeTransfer(A=(1.42961e+06,'m^3/(mol*s)'), n=0.521642, Ea=(61.8184,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.8745309700808286,B=0.6489379258617733,E=0.27349172242979114,L=6.280608540134562,A=0.35178208431790287,comment=''), comment="""Fitted to 50 data points; dA = *|/ 3.24532, dn = +|- 0.153333, dEa = +|- 0.876872 kJ/mol"""), +) + +entry( + index = 35, + label = "[Lip] + O1CCCC1 <=> [Li]OCCC[CH2]", + degeneracy = 1.0, + kinetics = ArrheniusChargeTransfer(A=(1.83813e+10,'m^3/(mol*s)'), n=0.232048, Ea=(63.9513,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.975919765798433,B=0.5933221434562257,E=0.10249027371088437,L=4.734916369654065,A=0.4382337255257122,comment=''), comment="""Fitted to 50 data points; dA = *|/ 2.45172, dn = +|- 0.116808, dEa = +|- 0.667992 kJ/mol"""), +) diff --git a/input/kinetics/libraries/LithiumPrimaryKinetics/dictionary.txt b/input/kinetics/libraries/LithiumPrimaryKinetics/dictionary.txt new file mode 100644 index 0000000000..b612798fdd --- /dev/null +++ b/input/kinetics/libraries/LithiumPrimaryKinetics/dictionary.txt @@ -0,0 +1,901 @@ +[Li]O[C]1OCCO1 +multiplicity 2 +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {5,S} {6,S} +3 O u0 p2 c0 {6,S} {7,S} +4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +5 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +6 C u1 p0 c0 {1,S} {2,S} {3,S} +7 Li u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} + +[Li]OCCO[C]=O +multiplicity 2 +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {5,S} {7,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +5 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +6 C u1 p0 c0 {1,S} {3,D} +7 Li u0 p0 c0 {2,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +[Li]O[C](OC)OC +multiplicity 2 +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {5,S} {6,S} +3 O u0 p2 c0 {6,S} {7,S} +4 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +6 C u1 p0 c0 {1,S} {2,S} {3,S} +7 Li u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} + +[Li]OC(=O)OC +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {5,S} {6,S} +3 O u0 p2 c0 {5,D} +4 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {2,S} {3,D} +6 Li u0 p0 c0 {2,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} + +[CH3] +multiplicity 2 +1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +[Li]OC1OCC1 +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {2,S} {3,S} {9,S} +5 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +6 Li u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} + +O=CCCO[Li] +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +5 C u0 p0 c0 {2,D} {3,S} {11,S} +6 Li u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} + +[Li]OC=C +1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,D} {5,S} +3 C u0 p0 c0 {2,D} {6,S} {7,S} +4 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +C=O +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + +[Li]N[CH2] +multiplicity 2 +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 C u1 p0 c0 {1,S} {5,S} {6,S} +3 Li u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +[Li] +multiplicity 2 +1 Li u1 p0 c0 + +N=C +1 N u0 p1 c0 {2,D} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} + +[Li]O[CH]O +multiplicity 2 +1 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {3,S} {4,S} +3 C u1 p0 c0 {1,S} {2,S} {5,S} +4 Li u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} + +O=[CH] +multiplicity 2 +1 O u0 p2 c0 {2,D} +2 C u1 p0 c0 {1,D} {3,S} +3 H u0 p0 c0 {2,S} + +[Li]O +1 O u0 p2 c0 {2,S} {3,S} +2 Li u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +[Li]OC1OCCC1 +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {5,S} {7,S} +3 C u0 p0 c0 {4,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {3,S} {6,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {2,S} {3,S} {12,S} +6 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} +7 Li u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} + +O=CCCCO[Li] +1 O u0 p2 c0 {5,S} {7,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {3,S} {6,S} {10,S} {11,S} +5 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} +6 C u0 p0 c0 {2,D} {4,S} {14,S} +7 Li u0 p0 c0 {1,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} + +[Li]OC(=O)OC[CH2] +multiplicity 2 +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {6,S} {7,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +5 C u1 p0 c0 {4,S} {10,S} {11,S} +6 C u0 p0 c0 {1,S} {2,S} {3,D} +7 Li u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} + +C=C +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +[Li]OC(=O)O[Li] +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 Li u0 p0 c0 {1,S} +6 Li u0 p0 c0 {2,S} + +N#CCC[CH2] +multiplicity 2 +1 N u0 p1 c0 {5,T} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +4 C u1 p0 c0 {2,S} {10,S} {11,S} +5 C u0 p0 c0 {1,T} {3,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +[Li]N=C=C +1 N u0 p1 c0 {3,D} {4,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +O=COC[CH2] +multiplicity 2 +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +4 C u1 p0 c0 {3,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {2,D} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} + +[Li]OC=O +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {5,S} +4 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {3,S} + +O=CCC[O] +multiplicity 2 +1 O u1 p2 c0 {4,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {2,D} {3,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} + +N=CCN[CH2] +multiplicity 2 +1 N u0 p1 c0 {3,S} {5,S} {8,S} +2 N u0 p1 c0 {4,D} {12,S} +3 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {2,D} {3,S} {9,S} +5 C u1 p0 c0 {1,S} {10,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {2,S} + +[Li]NC=C +1 N u0 p1 c0 {2,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {5,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +[Li]O[CH2] +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 C u1 p0 c0 {1,S} {4,S} {5,S} +3 Li u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +[Li]OC +1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 Li u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +C[CH2] +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u1 p0 c0 {1,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} + +COCC +1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +[Li]NC +1 N u0 p1 c0 {2,S} {3,S} {7,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 Li u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {1,S} + +CNC +1 N u0 p1 c0 {2,S} {3,S} {10,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {1,S} + +[Li]N(C)C +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} + +[H] +multiplicity 2 +1 H u1 p0 c0 + +CNCC +1 N u0 p1 c0 {2,S} {4,S} {13,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {1,S} + +[Li]NCC +1 N u0 p1 c0 {2,S} {4,S} {10,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {1,S} + +[Li]N(C)CC +1 N u0 p1 c0 {2,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +5 Li u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} + +O +1 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +[Li]N +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 Li u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +N +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +CO +1 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} + +CN +1 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} + +CCO +1 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} + +[Li]OCC +1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +CCN +1 N u0 p1 c0 {2,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} + +COC +1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +[Li][H] +1 Li u0 p0 c0 {2,S} +2 H u0 p0 c0 {1,S} + +C +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} + +[Li]F +1 F u0 p3 c0 {2,S} +2 Li u0 p0 c0 {1,S} + +CF +1 F u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +[Li]Cl +1 Cl u0 p3 c0 {2,S} +2 Li u0 p0 c0 {1,S} + +CCl +1 Cl u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +OC[CH2] +multiplicity 2 +1 O u0 p2 c0 {2,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u1 p0 c0 {2,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} + +[Li]OC[CH2] +multiplicity 2 +1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u1 p0 c0 {2,S} {7,S} {8,S} +4 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +O=C=O +1 O u0 p2 c0 {3,D} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,D} {2,D} + +[Li]OCO +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +4 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} + +[Li]OCF +1 F u0 p3 c0 {3,S} +2 O u0 p2 c0 {3,S} {4,S} +3 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +4 Li u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} + +[Li]OCCl +1 Cl u0 p3 c0 {3,S} +2 O u0 p2 c0 {3,S} {4,S} +3 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +4 Li u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} + +O=S(=O)(C)CC[CH2] +multiplicity 2 +1 S u0 p0 c0 {2,D} {3,D} {4,S} {6,S} +2 O u0 p2 c0 {1,D} +3 O u0 p2 c0 {1,D} +4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +5 C u0 p0 c0 {4,S} {7,S} {10,S} {11,S} +6 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +7 C u1 p0 c0 {5,S} {15,S} {16,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} + +[Li]OS(=O)(=C)C +1 S u0 p0 c0 {2,S} {3,D} {4,S} {5,D} +2 O u0 p2 c0 {1,S} {6,S} +3 O u0 p2 c0 {1,D} +4 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {1,D} {10,S} {11,S} +6 Li u0 p0 c0 {2,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} + +O=CCC[CH2] +multiplicity 2 +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +4 C u1 p0 c0 {3,S} {11,S} {12,S} +5 C u0 p0 c0 {1,D} {2,S} {10,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +CCOC=C +1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {5,D} {11,S} +5 C u0 p0 c0 {4,D} {12,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} + +CCOC(=O)OC[CH2] +multiplicity 2 +1 O u0 p2 c0 {4,S} {8,S} +2 O u0 p2 c0 {5,S} {8,S} +3 O u0 p2 c0 {8,D} +4 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +5 C u0 p0 c0 {2,S} {7,S} {14,S} {15,S} +6 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +7 C u1 p0 c0 {5,S} {16,S} {17,S} +8 C u0 p0 c0 {1,S} {2,S} {3,D} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} + +[Li]OC(=O)OCC +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {6,S} {7,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +5 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +6 C u0 p0 c0 {1,S} {2,S} {3,D} +7 Li u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} + +CCOC(=O)OCC +1 O u0 p2 c0 {4,S} {8,S} +2 O u0 p2 c0 {5,S} {8,S} +3 O u0 p2 c0 {8,D} +4 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +5 C u0 p0 c0 {2,S} {7,S} {11,S} {12,S} +6 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +7 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +8 C u0 p0 c0 {1,S} {2,S} {3,D} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} + +[Li]O[Li] +1 O u0 p2 c0 {2,S} {3,S} +2 Li u0 p0 c0 {1,S} +3 Li u0 p0 c0 {1,S} + +[Li]OCO[Li] +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,S} {5,S} +3 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +4 Li u0 p0 c0 {1,S} +5 Li u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +[Li][O] +multiplicity 2 +1 O u1 p2 c0 {2,S} +2 Li u0 p0 c0 {1,S} + +[Li]OC(=O)[O] +multiplicity 2 +1 O u0 p2 c0 {4,S} {5,S} +2 O u1 p2 c0 {4,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 Li u0 p0 c0 {1,S} + +O1CC1 +1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +[Li]NCCC[CH2] +multiplicity 2 +1 N u0 p1 c0 {3,S} {6,S} {13,S} +2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +5 C u1 p0 c0 {4,S} {14,S} {15,S} +6 Li u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} + +N1CCCC1 +1 N u0 p1 c0 {4,S} {5,S} {14,S} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +5 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} + +O=C1OCCO1 +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {5,S} {6,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +5 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} +6 C u0 p0 c0 {1,S} {2,S} {3,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} + +[Li]OCCCCC[CH2] +multiplicity 2 +1 O u0 p2 c0 {6,S} {8,S} +2 C u0 p0 c0 {3,S} {4,S} {11,S} {12,S} +3 C u0 p0 c0 {2,S} {5,S} {13,S} {14,S} +4 C u0 p0 c0 {2,S} {6,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {7,S} {15,S} {16,S} +6 C u0 p0 c0 {1,S} {4,S} {17,S} {18,S} +7 C u1 p0 c0 {5,S} {19,S} {20,S} +8 Li u0 p0 c0 {1,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} + +O1CCCCCC1 +1 O u0 p2 c0 {6,S} {7,S} +2 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} +3 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {6,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {7,S} {14,S} {15,S} +6 C u0 p0 c0 {1,S} {4,S} {16,S} {17,S} +7 C u0 p0 c0 {1,S} {5,S} {18,S} {19,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} + +[Li]OCCC[CH2] +multiplicity 2 +1 O u0 p2 c0 {4,S} {6,S} +2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S} +5 C u1 p0 c0 {3,S} {13,S} {14,S} +6 Li u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +O1CCCC1 +1 O u0 p2 c0 {4,S} {5,S} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +5 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} + +[Li]CC +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 Li u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +[Li]O[CH]OC +multiplicity 2 +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,S} {5,S} +3 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +4 C u1 p0 c0 {1,S} {2,S} {9,S} +5 Li u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} + +[Li]OC1OCCCC1 +1 O u0 p2 c0 {6,S} {7,S} +2 O u0 p2 c0 {6,S} {8,S} +3 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} +4 C u0 p0 c0 {3,S} {6,S} {13,S} {14,S} +5 C u0 p0 c0 {3,S} {7,S} {9,S} {10,S} +6 C u0 p0 c0 {1,S} {2,S} {4,S} {15,S} +7 C u0 p0 c0 {1,S} {5,S} {16,S} {17,S} +8 Li u0 p0 c0 {2,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} + +O=CCCCCO[Li] +1 O u0 p2 c0 {6,S} {8,S} +2 O u0 p2 c0 {7,D} +3 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} +4 C u0 p0 c0 {3,S} {6,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {7,S} {13,S} {14,S} +6 C u0 p0 c0 {1,S} {4,S} {15,S} {16,S} +7 C u0 p0 c0 {2,D} {5,S} {17,S} +8 Li u0 p0 c0 {1,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} diff --git a/input/kinetics/libraries/LithiumPrimaryKinetics/reactions.py b/input/kinetics/libraries/LithiumPrimaryKinetics/reactions.py new file mode 100644 index 0000000000..3a6ec4b6d6 --- /dev/null +++ b/input/kinetics/libraries/LithiumPrimaryKinetics/reactions.py @@ -0,0 +1,2288 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "LithiumPrimaryKinetics" +shortDesc = "" +longDesc = """ + +""" +autoGenerated=False +entry( + index = 0, + label = "[Li]O[C]1OCCO1 <=> [Li]OC(=O)OC[CH2]", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.99833e+12,'s^-1'), n=0.39066, Ea=(59.4863,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')),#, solute=SoluteData(S=2.140536907525525,B=1.0466026029403899,E=-0.4141994326786929,L=4.770587031445122,A=0.9093778018261982,comment='')), + longDesc = +""" +TS method summary for TS1 in [Li]O[C]1OCCO1 <=> [Li]OC(=O)C[CH2]: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 1 + +Optimized TS geometry: +Li 2.66599400 -1.25279300 -0.21024000 +O 1.87162600 0.40165300 0.02198600 +C 0.66099800 0.17325400 0.00564100 +O 0.17336600 -1.03959300 -0.15189100 +C -1.50340400 -0.88699900 -0.11131600 +C -1.62120800 0.59452300 0.08946800 +O -0.23758600 1.13890400 0.14639900 +H -1.77653100 -1.52152900 0.72327600 +H -1.79803100 -1.27921400 -1.07730400 +H -2.10607800 1.11033700 -0.73832600 +H -2.08512500 0.87165400 1.03518700 + +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 1477.9928602794778 J/mol +""", +) + +entry( + index = 1, + label = "[Li]O[C]1OCCO1 <=> [Li]OCCO[C]=O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.57285e+17,'s^-1'), n=-0.785762, Ea=(69.0722,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')),#, solute=SoluteData(S=3.0810004035910854,B=2.1395342731524263,E=1.574243739442836,L=12.72791320115644,A=0.4805246849919219,comment='')), + longDesc = +""" +TS method summary for TS2 in [Li]O[C]1OCCO1 <=> [Li]OCCO[C]=O: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +O 2.59867100 -0.18728600 -1.35132100 +C 1.56185200 0.17450300 -0.90257500 +O 1.11484400 0.02288600 0.33185500 +C -0.23857200 0.51166800 0.61927300 +C -1.32472800 -0.56246600 0.36870000 +O -2.30958000 -0.11570300 -0.47987400 +Li -3.43222200 0.30055100 -1.54626500 +H -0.43948800 1.37473300 -0.01534500 +H -0.17835100 0.82215200 1.66217400 +H -1.74337700 -0.86314000 1.34516400 +H -0.80689900 -1.45309200 -0.02768100 + +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 38.37 kJ/mol +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 11.02 kJ/mol +* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason: Could not read energies +pivots: [5, 6], dihedral: [4, 5, 6, 7], rotor symmetry: 1, max scan energy: 0.22 kJ/mol (set as a FreeRotor) +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 1716.0525411150861 J/mol +""", +) + +entry( + index = 2, + label = "[Li]O[C](OC)OC <=> [Li]OC(=O)OC + [CH3]", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.52475e+12,'s^-1'), n=0.485524, Ea=(74.6365,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.3491379528127108,B=1.0160698056746285,E=0.42818292849726036,L=5.830949166037544,A=0.6662179817376498,comment='')), + longDesc = +""" +TS method summary for TS4 in [Li]O[C](OC)OC <=> [Li]OC(=O)OC + [CH3]: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 1 + +Optimized TS geometry: +Li 10.13692100 -1.88318400 0.21618100 +O 9.95271500 -3.47597800 -0.82363000 +C 9.43494700 -4.12309200 0.09748900 +O 9.05523800 -5.39251300 -0.02478300 +C 9.27694900 -6.00741100 -1.31448600 +O 9.23224500 -3.57328800 1.26418200 +C 8.49351700 -4.51650300 2.55819400 +H 8.90589100 -7.02407800 -1.20932600 +H 10.33979200 -6.00627900 -1.55471100 +H 8.72542600 -5.47212400 -2.08690700 +H 8.49157700 -3.75633300 3.32703400 +H 9.18504600 -5.33492000 2.70390000 +H 7.52622300 -4.78602300 2.15700800 + +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: Another conformer for TS4 exists which is 2.60 kJ/mol lower.Another conformer for TS4 exists which is 2.60 kJ/mol lower. But unable to propose troubleshooting methods. +* Invalidated! pivots: [3, 6], dihedral: [2, 3, 6, 7], invalidation reason: Two consecutive points are inconsistent by more than 17.59 kJ/molTwo consecutive points are inconsistent by more than 19.39 kJ/molTwo consecutive points are inconsistent by more than 23.48 kJ/mol +pivots: [4, 5], dihedral: [3, 4, 5, 8], rotor symmetry: 2, max scan energy: 2.98 kJ/mol +pivots: [6, 7], dihedral: [3, 6, 7, 11], rotor symmetry: 3, max scan energy: 2.25 kJ/mol +Troubleshot with the following constraints and 2 degrees resolution: +D 1 2 3 4 F +D 2 3 4 5 F +D 2 3 6 7 F +D 3 4 5 8 F +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 1650.2595639812773 J/mol +""", +) + +entry( + index = 3, + label = "[Li]OC1OCC1 <=> O=CCCO[Li]", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.22949e+12,'s^-1'), n=0.0425752, Ea=(-0.0643594,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.6463081864477556,B=1.3642592064572354,E=2.83101426768693,L=6.499926586799369,A=1.3639449338060428,comment='')), + longDesc = +""" +TS method summary for TS7 in [Li]OC1OCC1 <=> O=CCCO[Li]: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +Li -1.13093225 -1.47782476 -0.52938465 +O -1.71415457 0.21718059 -0.13786126 +C -0.60832813 0.42268843 0.42486000 +O 0.44495341 -1.09247544 0.19796183 +C 1.46777571 -0.14965544 -0.03324304 +C 0.58784040 1.07473776 -0.26303306 +H -0.57618074 0.46549170 1.52547654 +H 2.11736192 -0.42023494 -0.87312379 +H 2.10541851 -0.03741197 0.85335523 +H 0.35290002 1.23671989 -1.31600879 +H 0.90847788 2.01537435 0.18857794 + +1D rotors: +* Invalidated! pivots: [3, 6], dihedral: [2, 3, 6, 5], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molTwo consecutive points are inconsistent by more than 0.39 kJ/mol +* Invalidated! pivots: [4, 5], dihedral: [1, 4, 5, 6], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. +* Invalidated! pivots: [5, 6], dihedral: [4, 5, 6, 3], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. +ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvpused COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 383.9871972817142 J/mol +""", +) + +entry( + index = 4, + label = "O=CCCO[Li] <=> [Li]OC=C + C=O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.46545e+14,'s^-1'), n=0.20628, Ea=(62.2385,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.7509029646949823,B=2.006218503247397,E=1.143393868363932,L=8.571412669855551,A=0.5404851704510933,comment='')), + longDesc = +""" +TS method summary for TS10 in O=CCCO[Li] <=> [Li]OC=C + C=O: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +Li 0.67050684 -1.60390085 -0.36093039 +O -0.92604375 -1.15828311 -0.03727727 +C -1.60083705 -0.10816047 0.33621254 +O 2.05006768 -0.34074837 0.03435938 +C 1.84701267 0.85995531 0.09314486 +C -1.65781511 1.09798726 -0.28717014 +H -2.17928322 -0.21866717 1.26598488 +H 0.96975439 1.32395018 -0.38007248 +H 2.53532757 1.50855856 0.65878630 +H -1.19345872 1.25604363 -1.25688972 +H -2.27676986 1.89077262 0.11390132 + +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 6], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molTwo consecutive points are inconsistent by more than 6.68 kJ/mol +* Invalidated! pivots: [3, 6], dihedral: [2, 3, 6, 10], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. +ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvpused COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 1179.836010787957 J/mol +""", +) + +entry( + index = 5, + label = "[Li]N[CH2] <=> [Li] + N=C", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.3493e+15,'s^-1'), n=-0.259789, Ea=(57.8699,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=-2.65419313965326,B=1.2542197583042969,E=-0.21990942778263972,L=-9.14111680402368,A=3.645314481406821,comment='')), + longDesc = +""" +TS method summary for TS5 in [Li]N[CH2] <=> [Li] + N=C: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +Li 6.05139304 -0.13209844 0.04731853 +N -0.59090151 0.44974234 -0.13918199 +C -1.50102245 -0.40751439 0.06649375 +H -0.84130096 1.35681132 0.26234830 +H -2.43737623 -0.21216607 0.60231309 +H -1.36253440 -1.42264825 -0.30947313 + + +No rotors considered for this TS. +ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvpused COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 9225.750515830967 J/mol +""", +) + +entry( + index = 6, + label = "[Li]O[CH]O <=> O=[CH] + [Li]O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8.59528e+12,'s^-1'), n=0.518458, Ea=(46.6821,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=0.7137053723954238,B=2.3116450623393274,E=-0.028001584137479975,L=6.399784910596449,A=1.0368467911904864,comment='')), + longDesc = +""" +TS method summary for TS3 in [Li]O[CH]O <=> O=[CH] + [Li]O: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +Li 2.87424500 0.73974100 0.09129300 +O 1.75669700 -0.86642000 0.56373200 +C 2.58297500 -1.53104300 1.11098800 +O 4.34504900 0.32811600 0.72907500 +H 3.18306800 -1.22575300 1.99446700 +H 5.29067900 0.34100400 0.85554700 + + +No rotors considered for this TS. +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 1999.2439277651972 J/mol +""", +) + +entry( + index = 7, + label = "[Li]OC1OCCC1 <=> O=CCCCO[Li]", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.92231e+16,'s^-1'), n=-0.357468, Ea=(90.256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.8258378208381454,B=2.5221250810295626,E=1.614714374506913,L=12.761980701907916,A=0.608203513102231,comment='')), + longDesc = +""" +TS method summary for TS5 in [Li]OC1OCCC1 <=> O=CCCCO[Li]: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +Li 2.22951500 -8.28055600 1.65539800 +O 0.68519100 -2.60872700 -1.25971800 +C 1.79766000 -3.06680400 -1.37724100 +O 3.01142700 -7.05534000 0.98825700 +C 3.68295800 -5.99093900 0.43042200 +C 2.84010400 -5.23936600 -0.64613300 +C 2.57331200 -3.76228300 -0.29332800 +H 2.31835000 -3.00937400 -2.36068900 +H 4.62637300 -6.32192200 -0.04005100 +H 3.97620800 -5.26015300 1.20678500 +H 1.88728800 -5.76856000 -0.73282900 +H 3.32837000 -5.29792800 -1.62623300 +H 3.53476000 -3.24110100 -0.18547300 +H 2.02723700 -3.67881900 0.64973300 + +1D rotors: +pivots: [3, 7], dihedral: [2, 3, 7, 6], rotor symmetry: 1, max scan energy: 7.20 kJ/mol +* Invalidated! pivots: [4, 5], dihedral: [1, 4, 5, 6], invalidation reason: Could not read energies +* Invalidated! pivots: [5, 6], dihedral: [4, 5, 6, 7], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. +pivots: [6, 7], dihedral: [5, 6, 7, 3], rotor symmetry: 1, max scan energy: 25.95 kJ/mol +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 1791.841785505636 J/mol +""", +) + +entry( + index = 8, + label = "[Li]OC(=O)OC[CH2] + [Li] <=> C=C + [Li]OC(=O)O[Li]", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.82969e+15,'m^3/(mol*s)'), n=-2.51461, Ea=(7.6717,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1000,'K'), comment="""Fitted to 50 data points; dA = *|/ 3.36722, dn = +|- 0.167182, dEa = +|- 0.694638 kJ/mol"""), + longDesc = +""" +Computed using CVTST. +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p) +""", +) + +# entry( +# index = 9, +# label = "N#CCC[CH2] + [Li] <=> C=C + [Li]N=C=C", +# degeneracy = 1.0, +# kinetics = Arrhenius(A=(162517,'cm^3/(mol*s)'), n=2.55635, Ea=(59.4607,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')), +# longDesc = +# """ +# TS method summary for TS4 in N#CCC[CH2] + [Li] <=> C=C + [Li]N=C=C: + +# The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +# TS external symmetry: 1, TS optical isomers: 1 + +# Optimized TS geometry: +# Li 2.20866700 -3.26362100 0.69535500 +# N 2.76324600 -1.36738800 0.52284100 +# C 3.08763300 -0.25769800 0.42194700 +# C 3.55202200 1.05372200 0.27042400 +# C 5.61636500 0.76198000 -0.55956300 +# C 6.13960300 2.01125800 -0.73612200 +# H 5.99188800 2.56160300 -1.65835400 +# H 6.67588100 2.51773700 0.05829500 +# H 3.80464300 1.58961900 1.17622700 +# H 3.12229100 1.63338000 -0.53630400 +# H 5.22760700 0.20947200 -1.40717800 +# H 5.90695700 0.16590300 0.29781600 + + +# No rotors considered for this TS. +# ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p) +# """, +# ) + +# entry( +# index = 10, +# label = "O=COC[CH2] + [Li] <=> C=C + [Li]OC=O", +# degeneracy = 1.0, +# kinetics = Arrhenius(A=(419384,'cm^3/(mol*s)'), n=2.21898, Ea=(48.2832,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.0247091484586592,B=2.5777645372278832,E=0.3431344611927818,L=9.346538089381045,A=0.8860009592023523,comment='')), +# longDesc = +# """ +# TS method summary for TS5 in O=COC[CH2] + [Li] <=> C=C + [Li]OC=O: + +# The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +# TS external symmetry: 1, TS optical isomers: 2 + +# Optimized TS geometry: +# Li 1.47146600 0.74106900 0.34679500 +# O 1.74203700 -0.90158000 -0.33076200 +# C 3.01837200 -0.90979200 0.01521300 +# O 3.16343900 0.14671400 0.94399000 +# C 5.05439400 1.01094500 0.89916500 +# C 5.82789100 0.09990700 1.55097100 +# H 6.29799000 -0.71908900 1.01934900 +# H 5.93637200 0.12012200 2.62899600 +# H 3.47455200 -1.85913300 0.33255600 +# H 5.03391400 1.04006800 -0.18277800 +# H 4.67644000 1.88053200 1.42227500 + +# 1D rotors: +# * Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. +# * Invalidated! pivots: [5, 6], dihedral: [10, 5, 6, 7], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. +# ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files +# fit to dGsolv298 for library solvents: +# ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", +# "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +# "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +# "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +# "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +# MAE error: 2119.3556871894884 J/mol +# """, +# ) + +# entry( +# index = 11, +# label = "O=CCC[O] + [Li] <=> C=O + [Li]OC=C", +# degeneracy = 1.0, +# kinetics = Arrhenius(A=(1.74272e+07,'cm^3/(mol*s)'), n=2.05933, Ea=(-27.3358,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=3.2490249849978214,B=2.6960753668589854,E=2.1706425235190108,L=14.985510873166351,A=0.7334126588566799,comment='')), +# longDesc = +# """ +# TS method summary for TS6 in O=CCC[O] + [Li] <=> O=C + [Li]OC=C: + +# The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +# TS external symmetry: 1, TS optical isomers: 2 + +# Optimized TS geometry: +# Li -0.12483600 1.05743400 -1.25410700 +# O 1.46505300 0.73245600 -1.16275100 +# C 2.74034000 0.37502600 -1.09913800 +# C 3.04331700 -0.78995100 -0.24359400 +# C 5.23224300 -1.20192000 -0.57446500 +# O 5.53528300 -2.13497400 0.16495700 +# H 3.49482900 1.15012100 -1.25222600 +# H 3.09995100 -0.67302800 0.84369900 +# H 2.69585800 -1.77304600 -0.55668300 +# H 5.44674400 -0.15439900 -0.29353200 +# H 4.98321600 -1.36209900 -1.63871500 + +# 1D rotors: +# pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 0.15 kJ/mol (set as a FreeRotor) +# * Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 8], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. +# ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files +# fit to dGsolv298 for library solvents: +# ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", +# "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +# "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +# "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +# "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +# MAE error: 1868.0308622468697 J/mol +# """, +# ) + +# entry( +# index = 12, +# label = "N=CCN[CH2] + [Li] <=> N=C + [Li]NC=C", +# degeneracy = 1.0, +# kinetics = Arrhenius(A=(2.45437e+09,'cm^3/(mol*s)'), n=0.869935, Ea=(-36.817,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')), +# longDesc = +# """ +# TS method summary for TS9 in N=CCN[CH2] + [Li] <=> N=C + [Li]NC=C: + +# The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +# TS external symmetry: 1, TS optical isomers: 2 + +# Optimized TS geometry: +# Li 1.43792400 2.18346800 3.13495900 +# N 1.34945800 2.03367400 1.29552300 +# C 1.99493600 1.25306300 0.41510400 +# C 2.96296800 0.23412800 0.92093300 +# N 4.27184500 0.83660900 1.22913800 +# C 5.23741200 0.10972200 1.89794800 +# H 5.27720600 -0.95423700 1.69896300 +# H 6.15316900 0.62651600 2.15482900 +# H 0.80698400 2.74089000 0.80369300 +# H 1.97804700 1.46965400 -0.65057600 +# H 3.11843300 -0.55503700 0.17739200 +# H 2.55868300 -0.25464600 1.82436900 +# H 4.22048000 1.82091600 1.45401500 + +# 1D rotors: +# * Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. +# * Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: Could not read energies +# * Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. +# * Invalidated! pivots: [5, 6], dihedral: [4, 5, 6, 7], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. +# ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p) +# """, +# ) + +entry( + index = 13, + label = "[Li]O[CH2] <=> [Li] + C=O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.12946e+16,'s^-1'), n=-0.125312, Ea=(91.4067,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=-0.4735938637413528,B=2.67486764340657,E=-5.09678040094995,L=-4.876934525239067,A=3.9944267641274602,comment='')), + longDesc = +""" +TS method summary for TS2 in [Li]O[CH2] <=> [Li] + C=O: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +Li 5.94953985 -0.41297703 -0.17000001 +O -1.44709358 -0.51595384 -0.58748736 +C -0.51807902 -0.11636709 0.05072105 +H -0.34294039 0.96399341 0.21662004 +H 0.21655881 -0.80519630 0.51008017 + + +No rotors considered for this TS. +ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvpused COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 9134.820807836515 J/mol +""", +) + +entry( + index = 14, + label = "[Li]OC + C[CH2] <=> [Li] + COCC", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00266112,'cm^3/(mol*s)'), n=4.54216, Ea=(65.2952,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')), + longDesc = +""" +TS method summary for TS2 in [Li]OC + C[CH2] <=> [Li] + COCC: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +Li 0.95543900 -2.06606100 0.49168200 +C -1.75006400 0.40919300 0.35197900 +C -0.92556700 -0.39675200 -0.59963000 +O 0.88790900 -0.39946500 0.11588300 +C 1.47810800 0.86505900 -0.03509700 +H -1.29395600 1.37884800 0.56898500 +H -1.90037200 -0.11068200 1.30024000 +H -2.74501400 0.61653300 -0.07202800 +H -1.15395000 -1.45760200 -0.67306700 +H -0.66073800 0.05265400 -1.54957700 +H 1.04427800 1.60592100 0.65130900 +H 1.36341600 1.24189300 -1.06273700 +H 2.55152500 0.80698400 0.17628500 + +1D rotors: +pivots: [2, 3], dihedral: [6, 2, 3, 9], rotor symmetry: 3, max scan energy: 4.07 kJ/mol +* Invalidated! pivots: [4, 5], dihedral: [1, 4, 5, 11], invalidation reason: Two consecutive points are inconsistent by more than 0.60 kJ/molTwo consecutive points are inconsistent by more than 0.75 kJ/molTwo consecutive points are inconsistent by more than 0.80 kJ/mol +ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvp +""", +) + +entry( + index = 15, + label = "[Li]NC + [CH3] <=> [Li] + CNC", + degeneracy = 1.0, + kinetics = Arrhenius(A=(514.959,'cm^3/(mol*s)'), n=2.75171, Ea=(19.1236,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=5.9720845035693655,B=-11.11835148496454,E=1.2672065293713617,L=34.51723438776737,A=-10.461680798130194,comment='')), + longDesc = +""" +TS method summary for TS4 in [Li]NC + [CH3] <=> [Li] + CNC: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +Li 0.55807100 1.25431300 2.17607900 +C 0.45911900 -0.67732400 0.78010500 +N 2.03979300 0.43783800 1.54272500 +C 2.89461700 0.71861100 0.39194100 +H 1.12159700 -1.42531300 0.36122300 +H -0.04238100 -0.07878800 0.02372200 +H -0.21042200 -1.07927100 1.53776200 +H 2.46067500 -0.31310800 2.08791500 +H 3.84954800 1.15732300 0.70479900 +H 2.40476300 1.44613800 -0.26337200 +H 3.12222700 -0.17403500 -0.20975200 + +1D rotors: +pivots: [3, 4], dihedral: [1, 3, 4, 9], rotor symmetry: 3, max scan energy: 8.43 kJ/mol +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 8.029132914089132e-10 J/mol +""", +) + +entry( + index = 16, + label = "[Li]N(C)C + [H] <=> [Li] + CNC", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8.98085e+08,'cm^3/(mol*s)'), n=1.22191, Ea=(-78.8037,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.996332219215656,B=1.029302623121347,E=1.007550487792502,L=7.3685642232941575,A=0.4814345945968402,comment='')), + longDesc = +""" +TS method summary for TS5 in [Li]N(C)C + [H] <=> [Li] + CNC: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 1 + +Optimized TS geometry: +Li -0.01255156 -2.15540609 0.17281461 +C -1.18904595 0.48655227 -0.00173058 +N -0.00119847 -0.32330655 0.13512720 +C 1.19572522 0.47240045 -0.00552380 +H -1.29496161 1.17270913 0.84939970 +H -2.08251863 -0.14341129 -0.03173585 +H -1.18193779 1.09526007 -0.91713761 +H -0.00888523 -1.23541538 -1.24714949 +H 2.08165534 -0.16803921 -0.03714132 +H 1.31181522 1.15820060 0.84456073 +H 1.19338693 1.08020408 -0.92156070 + +1D rotors: +* Invalidated! pivots: [1, 3], dihedral: [6, 1, 3, 2], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. +* Invalidated! pivots: [2, 3], dihedral: [9, 2, 3, 1], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. +ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvpused COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 1057.5062115419946 J/mol +""", +) + +entry( + index = 17, + label = "[Li]NC + C[CH2] <=> [Li] + CNCC", + degeneracy = 1.0, + kinetics = Arrhenius(A=(57.4636,'cm^3/(mol*s)'), n=2.93295, Ea=(29.2672,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=0.9175438008860265,B=1.1395826064596657,E=0.4944811262263229,L=5.415263196320309,A=0.6943364764189893,comment='')), + longDesc = +""" +TS method summary for TS6 in [Li]NC + C[CH2] <=> [Li] + CNCC: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +Li 0.86285000 -3.43375100 2.79902300 +C 0.98777800 -2.65086100 -0.09382000 +N 0.71786100 -3.57279300 1.00412300 +C 2.58209000 -4.54615500 1.38240100 +C 2.51791600 -5.74331000 0.47224200 +H 1.57842000 -1.80331500 0.26902300 +H 0.06101000 -2.23833800 -0.51244300 +H 1.54339700 -3.11115800 -0.92583100 +H 0.23428600 -4.38822600 0.63186500 +H 2.73940400 -4.78839100 2.43474500 +H 3.21675900 -3.72761600 1.05622300 +H 2.23662900 -5.46469700 -0.54831800 +H 1.79544000 -6.48501400 0.82582800 +H 3.48948500 -6.25526200 0.40261200 + +1D rotors: +pivots: [2, 3], dihedral: [6, 2, 3, 1], rotor symmetry: 3, max scan energy: 7.27 kJ/mol +pivots: [4, 5], dihedral: [10, 4, 5, 12], rotor symmetry: 1, max scan energy: 4.84 kJ/mol +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 1827.7398650288437 J/mol +""", +) + +entry( + index = 18, + label = "[Li]NCC + [CH3] <=> [Li] + CNCC", + degeneracy = 1.0, + kinetics = Arrhenius(A=(563.399,'cm^3/(mol*s)'), n=2.71918, Ea=(25.4344,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.877486735996646,B=0.6916407047808263,E=0.748415650862252,L=5.385263016210897,A=0.5210754074032086,comment='')), + longDesc = +""" +TS method summary for TS7 in [Li]NCC + [CH3] <=> [Li] + CNCC: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +Li -0.05606100 -3.45546000 2.01224800 +C 1.02585900 -2.12623900 0.34507400 +N 1.00888800 -4.16659200 0.73566500 +C 2.41249300 -4.57313800 0.74711200 +C 2.59339300 -6.09431100 0.80785700 +H 1.60805900 -1.64413200 1.12608300 +H 0.03900700 -1.69160400 0.19949800 +H 1.57322900 -2.25185000 -0.58111600 +H 0.59390100 -4.45373900 -0.15068400 +H 2.88943300 -4.12236900 1.62589400 +H 2.95316600 -4.18843300 -0.13225800 +H 2.14825000 -6.57778000 -0.06703100 +H 2.11573400 -6.50891300 1.69885700 +H 3.65797100 -6.35433100 0.83047600 + +1D rotors: +pivots: [3, 4], dihedral: [1, 3, 4, 5], rotor symmetry: 1, max scan energy: 23.37 kJ/mol +pivots: [4, 5], dihedral: [3, 4, 5, 12], rotor symmetry: 3, max scan energy: 13.57 kJ/mol +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 1425.8896370647562 J/mol +""", +) + +entry( + index = 19, + label = "[Li]N(C)CC + [H] <=> [Li] + CNCC", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.33693e+09,'cm^3/(mol*s)'), n=1.12822, Ea=(-71.4349,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.1131935806214712,B=1.1556454917670655,E=1.2169728270193971,L=7.839572648134702,A=0.31656236651087616,comment='')), + longDesc = +""" +TS method summary for TS8 in [Li]N(C)CC + [H] <=> [Li] + CNCC: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +Li -0.33837900 -4.64647900 1.22723600 +C 1.24491900 -2.34667300 0.49201700 +N 1.21107200 -3.75746400 0.84374800 +C 2.49783000 -4.39820300 0.61837300 +C 2.47997100 -5.87080600 1.02075500 +H 1.87369600 -1.78539800 1.19871100 +H 0.23758500 -1.91968100 0.53084900 +H 1.64161700 -2.16740400 -0.51925300 +H 0.20877800 -4.39361800 -0.34456500 +H 3.26953700 -3.86937200 1.20156400 +H 2.80323700 -4.30928200 -0.43751400 +H 1.74538600 -6.42456000 0.42730500 +H 2.23250200 -5.98351400 2.08218500 +H 3.45557400 -6.33643600 0.85626200 + +1D rotors: +* Invalidated! pivots: [1, 3], dihedral: [7, 1, 3, 4], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molCould not read energies +pivots: [2, 4], dihedral: [10, 2, 4, 3], rotor symmetry: 1, max scan energy: 26.26 kJ/mol +* Invalidated! pivots: [3, 4], dihedral: [1, 3, 4, 2], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molCould not read energies +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 1071.2824706634553 J/mol +""", +allow_max_rate_violation=True, +) + +entry( + index = 20, + label = "[Li]O + [H] <=> [Li] + O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.03649e+11,'cm^3/(mol*s)'), n=0.812216, Ea=(-21.6525,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.6576610150461983,B=2.4435784684265482,E=0.404796645816695,L=7.698368077501874,A=0.9750486732350473,comment='')), + longDesc = +""" +TS method summary for TS9 in [Li]O + [H] <=> [Li] + O: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 1 + +Optimized TS geometry: +Li 1.28826489 0.18010119 0.00207350 +O -0.36733064 0.11184220 0.00745957 +H 0.39396705 -1.32898954 -0.00633395 +H -1.27901258 -0.17912694 0.00905353 + + +No rotors considered for this TS. +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 2114.547977695349 J/mol +""", +allow_max_rate_violation=True, +) + +entry( + index = 21, + label = "[Li]N + [H] <=> [Li] + N", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.12322e+09,'cm^3/(mol*s)'), n=1.12657, Ea=(-57.4909,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.9471505265788214,B=1.7274624400621788,E=0.6115119617819315,L=6.871072605917964,A=0.6704069036466952,comment='')), + longDesc = +""" +TS method summary for TS10 in [Li]N + [H] <=> [Li] + N: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 1 + +Optimized TS geometry: +Li 1.91584700 2.00773900 -1.02886800 +N 1.72410800 0.79367700 0.30433400 +H 3.35327200 1.38343900 -0.34462600 +H 1.91932800 0.99397300 1.28417000 +H 1.91839100 -0.20073000 0.19609500 + + +No rotors considered for this TS. +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 1435.1628987975923 J/mol +""", +allow_max_rate_violation=True, +) + +entry( + index = 22, + label = "[Li]OC + [H] <=> [Li] + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.47113e+11,'cm^3/(mol*s)'), n=0.774968, Ea=(-24.6724,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.4067121409688057,B=1.4628968939845368,E=0.9656443938025181,L=7.661570379273675,A=0.443175955652443,comment='')), + longDesc = +""" +TS method summary for TS11 in [Li]OC + [H] <=> [Li] + CO: +Methods that successfully generated a TS guess: +user guess 0,user guess 0, +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 1 + +Optimized TS geometry: +Li 2.05286763 0.11494012 -0.00863872 +O 0.38320517 0.12959365 -0.00264163 +C -1.00062168 -0.00723588 -0.00489942 +H 0.96172040 -1.23025812 0.00873654 +H -1.46633645 0.98431418 -0.00871499 +H -1.35936775 -0.54162168 0.88336582 +H -1.35623697 -0.54719021 -0.89107706 + +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 5], rotor symmetry: 1, max scan energy: 0.65 kJ/mol (set as a FreeRotor) +ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvpused COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 1321.823066484516 J/mol +""", +allow_max_rate_violation=True, +) + +entry( + index = 23, + label = "[Li]O + [CH3] <=> [Li] + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.07712e+06,'cm^3/(mol*s)'), n=2.28023, Ea=(85.5904,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.4173362998736376,B=2.357499252462657,E=0.5167298959343533,L=7.9017680525604375,A=1.0064038665607862,comment='')), + longDesc = +""" +TS method summary for TS12 in [Li]O + [CH3] <=> [Li] + CO: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 1 + +Optimized TS geometry: +Li -0.28748200 -0.18010600 1.00319500 +O 0.86993900 0.39784300 -0.11608000 +C 2.59811800 -0.51057100 -0.06290500 +H 0.96229700 1.06152900 -0.80658800 +H 3.25030100 0.31559600 0.18187100 +H 2.64875300 -0.90201200 -1.06889700 +H 2.43978600 -1.23892300 0.72228500 + + +No rotors considered for this TS. +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 2046.4105178239631 J/mol +""", +allow_max_rate_violation=True, +) + +entry( + index = 24, + label = "[Li]NC + [H] <=> [Li] + CN", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.62458e+07,'cm^3/(mol*s)'), n=1.49444, Ea=(-71.5589,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=-5.4761368991675985,B=-6.829449919467144,E=14.43663245128814,L=28.957970295010895,A=0.4259943743771139,comment='')), + longDesc = +""" +TS method summary for TS13 in [Li]NC + [H] <=> [Li] + CN: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +Li 2.97896700 2.55914500 -0.24504500 +N 1.69265600 1.43053300 0.36161000 +C 1.63546400 -0.02844300 0.34543400 +H 3.12243000 1.84764100 1.28691400 +H 1.03626400 1.77345000 1.06081000 +H 2.44491900 -0.42885900 -0.27310200 +H 0.69075100 -0.38108300 -0.09139200 +H 1.72952400 -0.48126300 1.34115700 + +1D rotors: +* Invalidated! pivots: [1, 2], dihedral: [5, 1, 2, 8], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 4708.787281816518 J/mol +""", +allow_max_rate_violation=True, +) + +entry( + index = 25, + label = "[Li]O + C[CH2] <=> [Li] + CCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(26.5507,'cm^3/(mol*s)'), n=3.72095, Ea=(84.1068,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.9913576154323054,B=3.1755887609180435,E=-0.2623364392566645,L=7.244831699370673,A=0.5572363451823703,comment='')), + longDesc = +""" +TS method summary for TS15 in [Li]O + C[CH2] <=> [Li] + CCO: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +Li -2.57304700 0.27516400 -0.65750400 +C 1.54543100 -0.31294900 -0.20991200 +C 0.50691500 0.68250500 0.19066600 +O -1.20609000 -0.34489700 0.18644900 +H 1.31703400 -0.75838900 -1.18091300 +H 2.53974800 0.15487200 -0.28938100 +H 1.63329600 -1.12303200 0.51949300 +H 0.22894600 1.43785900 -0.53575000 +H 0.48492400 1.02184600 1.21876200 +H -1.09958300 -1.00876300 0.87538500 + +1D rotors: +pivots: [2, 3], dihedral: [5, 2, 3, 8], rotor symmetry: 3, max scan energy: 5.59 kJ/mol +ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvpused COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 1614.986893512281 J/mol +""", +) + +entry( + index = 26, + label = "[Li]OCC + [H] <=> [Li] + CCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.77483e+09,'cm^3/(mol*s)'), n=1.18598, Ea=(-23.16,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=-8.623486006056842,B=14.917486429580572,E=-5.719694357458241,L=40.120001635540106,A=-6.502228345652631,comment='')), + longDesc = +""" +TS method summary for TS16 in [Li]OCC + [H] <=> [Li] + CCO: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +Li 2.49143616 0.55729277 -0.12525674 +C -1.41113872 0.44040349 -0.02571704 +C -0.33003762 -0.62547457 0.03698411 +O 0.94967788 -0.09370527 -0.11768223 +H -1.37208971 0.96882848 -0.98064514 +H -2.40427692 -0.00332329 0.08351568 +H -1.26743662 1.17043881 0.77319839 +H -0.49296294 -1.36694873 -0.75554854 +H -0.39930548 -1.16567232 0.99075815 +H 1.34235779 0.48281906 1.16520496 + +1D rotors: +pivots: [2, 3], dihedral: [5, 2, 3, 4], rotor symmetry: 3, max scan energy: 13.87 kJ/mol +pivots: [3, 4], dihedral: [2, 3, 4, 1], rotor symmetry: 1, max scan energy: 0.52 kJ/mol (set as a FreeRotor) +ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvpused COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 1.736364652060729e-05 J/mol +""", +) + +entry( + index = 27, + label = "[Li]N + C[CH2] <=> [Li] + CCN", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.337329,'cm^3/(mol*s)'), n=3.54967, Ea=(34.4127,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.6195332200790409,B=2.120893670736446,E=10.142480436000628,L=-0.8781474558081529,A=3.410407959634951,comment='')), + longDesc = +""" +TS method summary for TS17 in [Li]N + C[CH2] <=> [Li] + CCN: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 1 + +Optimized TS geometry: +Li 2.24111023 0.88861561 0.00000000 +C -1.53683978 -0.23464256 0.00000000 +C -0.36949484 0.70943914 0.00000000 +N 1.25313058 -0.61428298 0.00000000 +H -1.53341411 -0.88051875 -0.88086808 +H -2.49375547 0.30282603 0.00000000 +H -1.53341411 -0.88051875 0.88086808 +H -0.26776509 1.30799358 -0.90233509 +H -0.26776509 1.30799358 0.90233509 +H 1.01858967 -1.18352112 -0.80784057 +H 1.01858967 -1.18352112 0.80784057 + +1D rotors: +pivots: [2, 3], dihedral: [5, 2, 3, 8], rotor symmetry: 3, max scan energy: 4.88 kJ/mol +ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvpused COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 2191.6345368658176 J/mol +""", +allow_max_rate_violation=True, +) + +entry( + index = 28, + label = "[Li]OC + [CH3] <=> [Li] + COC", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3026.56,'cm^3/(mol*s)'), n=2.80221, Ea=(80.834,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.223920620501668,B=0.8264175269682525,E=0.40415741933873844,L=5.605210034978575,A=0.4397271958947774,comment='')), + longDesc = +""" +TS method summary for TS1 in [Li]OC + [CH3] <=> [Li] + COC: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 1 + +Optimized TS geometry: +Li 6.51706400 -1.13632600 -3.21539400 +C 4.02423400 -1.41606000 -2.34418400 +O 5.56418700 -0.34050500 -2.05108800 +C 5.26882800 0.60085300 -1.05050100 +H 3.90830800 -1.82877700 -1.35110600 +H 4.26586000 -2.13817000 -3.11854700 +H 3.32573800 -0.64407500 -2.63764800 +H 4.99996100 0.11042200 -0.10400400 +H 4.43692100 1.25540800 -1.34741500 +H 6.14543300 1.23014000 -0.86797000 + +1D rotors: +* Invalidated! pivots: [3, 4], dihedral: [1, 3, 4, 8], invalidation reason: Two consecutive points are inconsistent by more than 1.40 kJ/molTwo consecutive points are inconsistent by more than 1.52 kJ/mol But unable to propose troubleshooting methods. +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 1526.5386694571223 J/mol +""", +) + +entry( + index = 29, + label = "[Li]OCC + [CH3] <=> [Li] + COCC", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.09569,'cm^3/(mol*s)'), n=3.2546, Ea=(82.2788,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.091886494292463,B=0.5254418313743373,E=1.2963729646265112,L=5.721969023897385,A=0.6575614317431779,comment='')), + longDesc = +""" +TS method summary for TS3 in [Li]OCC + [CH3] <=> [Li] + COCC: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 1 + +Optimized TS geometry: +Li -2.74010800 -4.87944000 -2.74685100 +C -2.29023200 -1.71339600 -1.09005000 +C -3.11923600 -1.87939400 -2.35977600 +O -3.12657200 -3.21901700 -2.79202100 +C -4.17095700 -3.35427200 -4.36839000 +H -1.25332700 -2.01355600 -1.26099300 +H -2.69616100 -2.32265000 -0.27855700 +H -2.29596500 -0.66546600 -0.76876900 +H -4.14967400 -1.54173400 -2.17015500 +H -2.70920200 -1.23314600 -3.15098300 +H -3.61682000 -2.67724300 -5.00431900 +H -5.11687000 -2.99859300 -3.98292400 +H -4.16500100 -4.39266700 -4.68634200 + +1D rotors: +pivots: [2, 3], dihedral: [6, 2, 3, 4], rotor symmetry: 3, max scan energy: 15.23 kJ/mol +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 1], invalidation reason: Two consecutive points are inconsistent by more than 6.75 kJ/molTwo consecutive points are inconsistent by more than 6.75 kJ/molTwo consecutive points are inconsistent by more than 6.64 kJ/mol +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 1616.2708289398845 J/mol +""", +) + +entry( + index = 30, + label = "[Li]N + [CH3] <=> [Li] + CN", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5347.09,'cm^3/(mol*s)'), n=2.59727, Ea=(34.8806,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=0.8306578175990244,B=1.956506108230911,E=0.011774617070094268,L=6.100850860272114,A=1.0441801517777485,comment='')), + longDesc = +""" +TS method summary for TS14 in [Li]N + [CH3] <=> [Li] + CN: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 1 + +Optimized TS geometry: +Li 2.40811800 2.01328500 -0.85438200 +N 2.11561000 1.83611700 0.90968800 +C 1.73450000 -0.09747600 0.20605700 +H 2.80524200 1.62458700 1.63010700 +H 1.24512600 2.01206100 1.41033200 +H 2.64014000 -0.51618000 -0.22479700 +H 0.88533500 -0.08035300 -0.47199800 +H 1.49690500 -0.50092000 1.18138200 + + +No rotors considered for this TS. +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 3733.7594052313543 J/mol +""", +allow_max_rate_violation=True, +) + +entry( + index = 31, + label = "[Li]NCC + [H] <=> [Li] + CCN", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.89074e+07,'cm^3/(mol*s)'), n=1.63253, Ea=(-67.2986,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.9852422925798727,B=1.2991389460904967,E=1.413033851489418,L=7.445245509701895,A=0.5371087291175491,comment='')), + longDesc = +""" +TS method summary for TS18 in [Li]NCC + [H] <=> [Li] + CCN: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +Li 4.96386900 0.59677000 -2.24670800 +C 1.28798200 -0.93517900 -1.41482700 +C 2.04070800 0.34605900 -1.78351100 +N 3.41953300 0.41063200 -1.30736000 +H 1.79730100 -1.80886900 -1.82862700 +H 0.26120100 -0.91416400 -1.79495900 +H 1.23888400 -1.05694700 -0.32722800 +H 2.04864400 0.45971700 -2.87498700 +H 1.48295900 1.21378300 -1.39663000 +H 4.25148700 -0.92956300 -2.05992500 +H 3.45414500 0.04969200 -0.35434500 + +1D rotors: +pivots: [1, 2], dihedral: [6, 1, 2, 3], rotor symmetry: 3, max scan energy: 14.10 kJ/mol +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 11], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 1260.011897897355 J/mol +""", +allow_max_rate_violation=True, +) + +entry( + index = 32, + label = "[CH3] + [Li][H] <=> [Li] + C", + degeneracy = 1.0, + kinetics = Arrhenius(A=(79732.1,'cm^3/(mol*s)'), n=2.61156, Ea=(12.1363,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=3.39470212956669,B=1.6022203760198037,E=1.4946262264125265,L=10.49010693814182,A=0.4943151788298517,comment='')), + longDesc = +""" +TS method summary for TS1 in [CH3] + [Li][H] <=> [Li] + C: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 3, TS optical isomers: 1 + +Optimized TS geometry: +Li 2.70871273 -0.01490895 0.00158396 +C -0.96949251 0.00074660 0.00030355 +H 1.04579798 -0.00431498 -0.00287904 +H -1.12331191 -0.67940335 -0.82540465 +H -1.11719084 1.05691017 -0.17519024 +H -1.11679945 -0.37438412 1.00313346 + + +No rotors considered for this TS. +ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvpused COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 1724.5822620152626 J/mol +""", +) + +entry( + index = 33, + label = "[CH3] + [Li]F <=> [Li] + CF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.14134e+06,'cm^3/(mol*s)'), n=2.18948, Ea=(140.779,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.8681935378213759,B=2.373498032935028,E=0.32859248603303737,L=5.004153890392606,A=0.8849787213003473,comment='')), + longDesc = +""" +TS method summary for TS2 in [CH3] + [Li]F <=> [Li] + CF: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 1 + +Optimized TS geometry: +Li 4.49673700 -1.13011800 1.39763100 +C 1.75580400 0.00037500 0.06602800 +F 3.42440700 -0.39159000 0.25679400 +H 1.58109900 0.66479500 0.90113000 +H 1.28598600 -0.97216800 0.11894400 +H 1.79999200 0.45924600 -0.91097200 + + +No rotors considered for this TS. +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 2138.0682833668507 J/mol +""", +) + +entry( + index = 34, + label = "[CH3] + [Li]Cl <=> [Li] + CCl", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.57736e+07,'cm^3/(mol*s)'), n=1.91726, Ea=(119.96,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.40096476096442,B=0.7611537028291462,E=0.36695032193123533,L=5.182274882516309,A=0.578711830957878,comment='')), + longDesc = +""" +TS method summary for TS3 in [CH3] + [Li]Cl <=> [Li] + CCl: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 1 + +Optimized TS geometry: +Li 3.00547500 -0.87557900 -3.79036700 +C 1.88221400 0.13984100 -0.18786500 +Cl 3.00971200 0.32165900 -1.76333600 +H 2.24700300 0.89978200 0.49361100 +H 2.03861700 -0.86850900 0.17807800 +H 0.86741800 0.32211300 -0.52269700 + + +No rotors considered for this TS. +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 1761.0833142781657 J/mol +""", +) + +entry( + index = 35, + label = "[Li]O + C=C <=> [Li] + OC[CH2]", + degeneracy = 1.0, + kinetics = Arrhenius(A=(51497.3,'cm^3/(mol*s)'), n=2.83384, Ea=(366.661,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.8538812901233412,B=2.675568430768142,E=-6.952996746174581,L=1.5707766756804364,A=-0.4046889575036062,comment='')), + longDesc = +""" +TS method summary for TS4 in [Li]O + C=C <=> [Li] + OC[CH2]: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +Li 3.82071700 -0.24488300 -0.36482000 +C 0.89720500 -0.22058300 0.10504000 +H 1.30306300 -0.02886500 1.09171200 +C 0.83572500 0.78589300 -0.86569600 +O 2.70145500 0.49151200 -1.61715700 +H 0.59739300 -1.23813900 -0.11593200 +H 0.29359500 0.61937600 -1.78758900 +H 1.02332200 1.81627900 -0.60053600 +H 2.45117000 0.02306900 -2.42348300 + +1D rotors: +pivots: [2, 4], dihedral: [3, 2, 4, 7], rotor symmetry: 2, max scan energy: 17.83 kJ/mol +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 4980.414430298042 J/mol +""", +) + +entry( + index = 36, + label = "[Li]OC(=O)OC[CH2] <=> [Li]OC[CH2] + O=C=O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.8039e+12,'s^-1'), n=0.472198, Ea=(80.6393,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.697605152955986,B=2.4862812293190593,E=-4.1974148204255775,L=2.872587466227873,A=0.9296666032597313,comment='')), + longDesc = +""" +TS method summary for TS5 in [Li]OC(=O)OC[CH2] <=> [Li]OC[CH2] + O=C=O: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +Li -0.96701700 -1.13824900 -0.15895200 +O -2.46633000 -0.36661300 0.95261900 +C -2.69790600 0.67181500 1.43609500 +O -2.94565100 1.68669600 1.92040500 +O 0.40069800 -0.49898400 -0.72233300 +C 1.57073700 0.05670900 -1.18237000 +C 2.36317900 0.78094900 -0.14406400 +H 3.22407400 1.38251500 -0.42071200 +H 1.38606500 0.76055700 -2.02340400 +H 2.23211500 -0.72124600 -1.63365600 +H 2.17387800 0.59315200 0.90679500 + +1D rotors: +* Invalidated! pivots: [5, 6], dihedral: [1, 5, 6, 7], invalidation reason: Could not read energies +pivots: [6, 7], dihedral: [5, 6, 7, 8], rotor symmetry: 6, max scan energy: 2.96 kJ/mol +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 2756.9521557186627 J/mol +""", +) + +entry( + index = 37, + label = "[Li]OC(=O)OC <=> [Li]OC + O=C=O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.20441e+16,'s^-1'), n=0.126298, Ea=(88.7875,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')), + longDesc = +""" +TS method summary for TS6 in [Li]OC(=O)OC <=> [Li]OC + O=C=O: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 1 + +Optimized TS geometry: +Li 5.04185400 -0.21852400 -0.03835700 +O 3.25247800 -1.11583300 -0.33860900 +C 2.36548400 -0.96686600 -1.08434100 +O 1.48076300 -0.83623400 -1.81011400 +O 5.78339200 1.00550600 -0.77059600 +C 6.45425100 2.04955800 -1.36939800 +H 6.65054600 1.86707100 -2.44274400 +H 7.43841500 2.24421200 -0.90374600 +H 5.89254200 3.00108300 -1.31473500 + +1D rotors: +pivots: [5, 6], dihedral: [1, 5, 6, 7], rotor symmetry: 1, max scan energy: 0.04 kJ/mol (set as a FreeRotor) +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p) +""", +) + +entry( + index = 38, + label = "[Li]OCO <=> [Li]O + C=O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8.67089e+11,'s^-1'), n=0.423598, Ea=(30.5741,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=-0.3926746359480871,B=2.430874130082185,E=1.0969664301003625,L=5.26139300991494,A=1.5271891998852951,comment='')), + longDesc = +""" +TS method summary for TS1 in [Li]OCO <=> [Li]O + C=O: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +Li -0.78877200 1.23956200 0.07241700 +O 1.16034300 1.22721100 0.06023400 +C 1.39171400 0.02905600 0.10137600 +O -1.23386700 -0.34577400 -0.14916500 +H 2.09301700 -0.42740500 -0.61722300 +H 0.93534900 -0.62824800 0.84977000 +H -1.80092200 -1.09439000 -0.31740600 + + +No rotors considered for this TS. +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 2852.7605391591824 J/mol +""", +) + +entry( + index = 39, + label = "[Li]OCF <=> [Li]F + C=O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.47928e+13,'s^-1'), n=0.0523532, Ea=(1.77399,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=0.2544775378071295,B=3.8435703486608483,E=0.6208281974105191,L=9.542895814948176,A=0.874941113523824,comment='')), + longDesc = +""" +TS method summary for TS8 in [Li]OCF <=> [Li]F + C=O: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +Li 0.73637500 -1.17722200 0.05547000 +O -1.11732500 -0.58062100 -0.02059700 +C -0.94937700 0.62629300 0.04611900 +F 1.57678000 0.22561600 -0.04626600 +H -0.44153100 1.10232800 0.89325700 +H -1.33358500 1.29011400 -0.74570300 + + +No rotors considered for this TS. +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 2167.4878926153538 J/mol +""", +allow_max_rate_violation=True, +) + +entry( + index = 40, + label = "[Li]OCCl <=> [Li]Cl + C=O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.03509e+13,'s^-1'), n=-0.00858289, Ea=(0.072948,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.49973283735009,B=-1.363801515776159,E=11.671483182052631,L=9.85481016575309,A=1.7632374622781073,comment='')), + longDesc = +""" +TS method summary for TS9 in [Li]OCCl <=> [Li]Cl + C=O: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +Li -0.00585826 -1.37546289 0.07580004 +O -1.70390800 -0.51267720 -0.03767821 +C -1.46459925 0.68381718 0.02582362 +Cl 1.51931730 0.06620772 0.01568653 +H -1.66736974 1.34639439 -0.82976904 +H -1.07809033 1.15217907 0.94055248 + +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 5], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. +ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvpused COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 3473.2666466033193 J/mol +""", +) + +entry( + index = 41, + label = "O=S(=O)(C)CC[CH2] + [Li] <=> C=C + [Li]OS(=O)(=C)C", + degeneracy = 1.0, + kinetics = Arrhenius(A=(312580,'cm^3/(mol*s)'), n=2.72776, Ea=(68.0852,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')), + longDesc = +""" +TS method summary for TS1 in O=S(=O)(C)CC[CH2] + [Li] <=> C=C + [Li]OS(=O)(=C)C: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +Li 0.23360500 -0.43826800 1.05757300 +O 1.85305100 -0.48614800 0.18589400 +S 3.03288500 0.16000500 -0.45526700 +O 4.11761400 -0.69474000 -0.93728000 +C 2.38600100 1.10779500 -1.85159000 +C 3.67254200 1.32635100 0.68881200 +C 4.48291700 -0.08700100 2.46471000 +C 5.08941300 0.77695100 3.31110200 +H 4.54151500 1.26621700 4.10890900 +H 6.13803800 1.03308600 3.20640600 +H 1.96675400 0.37577700 -2.54325400 +H 3.21334900 1.64592300 -2.31400900 +H 1.61020800 1.78181000 -1.48749800 +H 2.93045600 1.89337800 1.23838600 +H 4.61031100 1.78138900 0.39657800 +H 3.46456700 -0.41452700 2.64278500 +H 5.05211100 -0.65010600 1.73396300 + +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: +pivots: [3, 6], dihedral: [2, 3, 6, 14], rotor symmetry: 1, max scan energy: 14.75 kJ/mol +pivots: [3, 5], dihedral: [2, 3, 5, 11], rotor symmetry: 3, max scan energy: 10.77 kJ/mol +* Invalidated! pivots: [7, 8], dihedral: [16, 7, 8, 9], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p) +""", +) + +# entry( +# index = 42, +# label = "O=CCC[CH2] + C[CH2] <=> C=C + CCOC=C", +# degeneracy = 1.0, +# kinetics = Arrhenius(A=(0.00014888,'cm^3/(mol*s)'), n=4.19462, Ea=(96.1568,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=0.249762479827305,B=0.15073926135565738,E=0.365495135486543,L=3.0529218751533116,A=-0.05234289083492228,comment='')), +# longDesc = +# """ +# TS method summary for TS2 in O=CCC[CH2] + C[CH2] <=> C=C + CCOC=C: + +# The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +# TS external symmetry: 1, TS optical isomers: 2 + +# Optimized TS geometry: +# C 1.80499000 -0.31672700 -0.13698200 +# C 3.11562500 -0.58331900 0.57687900 +# H 2.96837500 -0.64397400 1.66347700 +# H 3.84416000 0.21178900 0.37787500 +# O 3.64516200 -1.82826200 0.10708300 +# C 4.79558600 -2.24513600 0.72170700 +# C 5.33927400 -3.54792400 0.32389400 +# C 4.64293600 -3.98413200 -1.82976400 +# C 5.01988400 -5.24577300 -2.16574500 +# H 4.38950700 -6.10175000 -1.95087900 +# H 5.99028500 -5.45304700 -2.60353700 +# H 1.95689000 -0.25982400 -1.21717700 +# H 1.38175600 0.63295900 0.20133600 +# H 1.08171000 -1.10904600 0.06903800 +# H 4.92338500 -1.88552200 1.74729600 +# H 6.40068500 -3.60205000 0.10302900 +# H 4.94526700 -4.44913500 0.79888300 +# H 5.21896500 -3.12936800 -2.16467800 +# H 3.63061500 -3.76903800 -1.51360500 + +# 1D rotors: +# pivots: [1, 2], dihedral: [12, 1, 2, 5], rotor symmetry: 3, max scan energy: 12.42 kJ/mol +# pivots: [2, 5], dihedral: [1, 2, 5, 6], rotor symmetry: 1, max scan energy: 21.66 kJ/mol +# pivots: [5, 6], dihedral: [2, 5, 6, 7], rotor symmetry: 3, max scan energy: 30.90 kJ/mol +# * Invalidated! pivots: [6, 7], dihedral: [5, 6, 7, 16], invalidation reason: Two consecutive points are inconsistent by more than 10.51 kJ/molTwo consecutive points are inconsistent by more than 10.51 kJ/molTwo consecutive points are inconsistent by more than 10.60 kJ/mol +# * Invalidated! pivots: [8, 9], dihedral: [18, 8, 9, 10], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. +# ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files +# fit to dGsolv298 for library solvents: +# ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", +# "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +# "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +# "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +# "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +# MAE error: 195.65591478399634 J/mol +# """, +# ) + +# entry( +# index = 43, +# label = "CCOC(=O)OC[CH2] + [Li] <=> C=C + [Li]OC(=O)OCC", +# degeneracy = 1.0, +# kinetics = Arrhenius(A=(9.5603e+07,'cm^3/(mol*s)'), n=1.70021, Ea=(38.7352,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.1943783976602214,B=0.894154843812189,E=5.394280864555017,L=8.956244842828797,A=0.23494209646668668,comment='')), +# longDesc = +# """ +# TS method summary for TS3 in CCOC(=O)OC[CH2] + [Li] <=> C=C + [Li]OC(=O)OCC: + +# The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +# TS external symmetry: 1, TS optical isomers: 1 + +# Optimized TS geometry: +# Li 6.15090500 0.72133600 0.42432000 +# C 0.69762600 -1.44643100 0.53480800 +# C 2.11807200 -0.92420900 0.60007900 +# O 2.38556900 -0.25306300 -0.65733700 +# C 3.60042300 0.29329700 -0.82256500 +# O 4.45641600 0.21443300 0.08917100 +# O 3.73553900 0.85755400 -1.95701200 +# C 5.57908600 1.62870500 -2.07928300 +# C 5.58464500 2.22255700 -3.39086700 +# H 5.26738000 3.24626900 -3.53806700 +# H 5.88708100 1.65063700 -4.25790300 +# H 0.45342500 -1.96207500 1.46758300 +# H 0.57798900 -2.15182500 -0.29021500 +# H -0.01338200 -0.62914800 0.39670900 +# H 2.84317900 -1.73058800 0.73052300 +# H 2.25294100 -0.21082900 1.41613000 +# H 6.11245900 0.69387500 -1.93751400 +# H 5.49418900 2.28581200 -1.21934500 + +# 1D rotors: +# pivots: [2, 3], dihedral: [12, 2, 3, 4], rotor symmetry: 3, max scan energy: 12.87 kJ/mol +# pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 32.24 kJ/mol +# pivots: [4, 5], dihedral: [3, 4, 5, 6], rotor symmetry: 2, max scan energy: 33.94 kJ/mol +# * Invalidated! pivots: [5, 6], dihedral: [4, 5, 6, 1], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. +# pivots: [8, 9], dihedral: [17, 8, 9, 10], rotor symmetry: 2, max scan energy: 7.62 kJ/mol +# ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files +# fit to dGsolv298 for library solvents: +# ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", +# "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +# "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +# "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +# "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +# MAE error: 14583.764309070988 J/mol +# """, +# ) + +# entry( +# index = 44, +# label = "CCOC(=O)OC[CH2] + C[CH2] <=> C=C + CCOC(=O)OCC", +# degeneracy = 1.0, +# kinetics = Arrhenius(A=(20.523,'cm^3/(mol*s)'), n=2.58803, Ea=(182.358,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=0.7109399685673664,B=0.5561097043959204,E=0.394916410780481,L=4.3126161018203115,A=-0.0721543234535927,comment='')), +# longDesc = +# """ +# TS method summary for TS4 in CCOC(=O)OC[CH2] + C[CH2] <=> C=C + CCOC(=O)OCC: + +# The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +# TS external symmetry: 1, TS optical isomers: 2 + +# Optimized TS geometry: +# C 1.65518400 -1.33932100 -1.76538000 +# C 1.68476400 -1.53804000 -0.42800400 +# O 3.68496600 -0.66602300 -0.03318800 +# C 4.60513800 -1.65814800 -0.02060600 +# O 5.75382300 -1.20329200 0.60473400 +# C 5.65511000 -0.89378100 2.00927500 +# C 5.52569200 0.60020800 2.25601300 +# O 4.87889000 -2.29493900 -1.18961300 +# C 5.40351100 -1.47316800 -2.27215700 +# C 5.67501200 -2.38331600 -3.45207000 +# H 6.07206900 -1.80284300 -4.28995700 +# H 6.40509500 -3.15166600 -3.18815800 +# H 2.05331700 -2.07823000 -2.45038600 +# H 1.27485600 -0.41797600 -2.19155400 +# H 1.25203400 -0.82044500 0.25639900 +# H 2.00216700 -2.48468800 -0.00918700 +# H 6.57860000 -1.28138800 2.44770200 +# H 4.81175700 -1.44529300 2.43354800 +# H 6.36372700 1.14026100 1.80875700 +# H 5.52429300 0.80017200 3.33224100 +# H 4.59691200 0.98005100 1.82599400 +# H 4.66607900 -0.70228700 -2.51649200 +# H 6.31818600 -0.98426300 -1.92572100 +# H 4.75944600 -2.88035100 -3.78232500 + +# 1D rotors: +# * Invalidated! pivots: [1, 2], dihedral: [13, 1, 2, 15], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol +# * Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason: +# * Invalidated! pivots: [4, 8], dihedral: [3, 4, 8, 9], invalidation reason: Another conformer for TS4 exists which is 7.80 kJ/mol lower.Another conformer for TS4 exists which is 7.80 kJ/mol lower. But unable to propose troubleshooting methods. +# pivots: [5, 6], dihedral: [4, 5, 6, 7], rotor symmetry: 1, max scan energy: 14.36 kJ/mol +# pivots: [6, 7], dihedral: [5, 6, 7, 19], rotor symmetry: 3, max scan energy: 13.46 kJ/mol +# pivots: [8, 9], dihedral: [4, 8, 9, 10], rotor symmetry: 1, max scan energy: 20.65 kJ/mol +# pivots: [9, 10], dihedral: [8, 9, 10, 11], rotor symmetry: 3, max scan energy: 12.05 kJ/mol +# ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files +# fit to dGsolv298 for library solvents: +# ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", +# "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +# "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +# "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +# "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +# MAE error: 250.18842050131107 J/mol +# """, +# ) + +entry( + index = 45, + label = "[Li]OC(=O)OC[CH2] + C[CH2] <=> C=C + [Li]OC(=O)OCC", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.60363e+10,'m^3/(mol*s)'), n=-1.06749, Ea=(2.37772,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1000,'K'), comment="""Fitted to 50 data points; dA = *|/ 2.80611, dn = +|- 0.142081, dEa = +|- 0.590342 kJ/mol"""), + longDesc = +""" +Computed using CVTST +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p) +""", +) + +entry( + index = 46, + label = "[Li]O[Li] + C=O <=> [Li]OCO[Li]", + degeneracy = 1.0, + kinetics = Arrhenius(A=(60668.5,'cm^3/(mol*s)'), n=2.48558, Ea=(-44.9325,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=-6.237601960913579,B=9.474105452618263,E=1.6329134231750524,L=15.17499274807221,A=3.5783211118513525,comment='')), + longDesc = +""" +TS method summary for TS7 in [Li]O[Li] + O=C <=> [Li]OCO[Li]: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 2, TS optical isomers: 1 + +Optimized TS geometry: +Li 5.26122200 -2.16488900 -1.43635000 +O 4.16581000 -1.00650700 -0.36650500 +C 3.47523600 -0.27668500 0.30751600 +O 6.20422100 -3.16227700 -2.35757800 +Li 7.12770800 -4.13885600 -3.25991800 +H 3.91701800 0.40191100 1.05639300 +H 2.37777900 -0.26233900 0.19860600 + + +No rotors considered for this TS. +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 6992.493889350707 J/mol +""", +) + +entry( + index = 47, + label = "[Li]OC[CH2] <=> [Li][O] + C=C", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.73118e+09,'s^-1'), n=1.05672, Ea=(124.537,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=-0.7587541172343483,B=4.554524422792835,E=0.35143960938889907,L=9.719910916870246,A=2.0308080570391414,comment='')), + longDesc = +""" +TS method summary for TS8 in [Li]OC[CH2] <=> [Li][O] + C=C: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 1 + +Optimized TS geometry: +Li -0.91810413 -1.46763367 -0.00343736 +O -1.43551440 0.15847563 0.00469185 +C 0.51731043 0.76450037 0.00318628 +C 1.22192340 -0.39477660 -0.00179059 +H 1.55560118 -0.84671823 -0.93123285 +H 1.55706499 -0.85358686 0.92375565 +H 0.34516190 1.30427126 0.92254216 +H 0.34306501 1.31089605 -0.91186830 + + +No rotors considered for this TS. +ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvpused COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 6207.138255494839 J/mol +""", +) + +entry( + index = 48, + label = "[Li]OC(=O)OC[CH2] <=> [Li]OC(=O)[O] + C=C", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.75254e+10,'s^-1'), n=0.859471, Ea=(102.084,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.874468711820343,B=1.5429946013135403,E=3.7953459556664635,L=10.74627656346647,A=0.9238437970987374,comment='')), + longDesc = +""" +TS method summary for TS9 in [Li]OC(=O)OC[CH2] <=> [Li]OC(=O)[O] + C=C: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +Li 2.21472100 1.08893600 0.04629800 +O 2.98950300 -0.57597100 0.31603500 +C 3.81582500 0.10932400 1.00613000 +O 3.69881400 1.37255200 1.12635500 +O 4.77758900 -0.57482400 1.58413800 +C 5.96700300 0.59057700 2.94859300 +C 6.86673100 1.08514900 2.05930900 +H 6.66188300 1.99792200 1.51328300 +H 7.77799200 0.54918900 1.81993300 +H 6.18401500 -0.29804400 3.52695800 +H 5.10136800 1.17151600 3.23479500 + +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. +* Invalidated! pivots: [6, 7], dihedral: [10, 6, 7, 8], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 1178.0314401999576 J/mol +""", +) + +entry( + index = 49, + label = "[Li]OC[CH2] <=> [Li] + O1CC1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.79548e+09,'s^-1'), n=0.676137, Ea=(127.392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=0.9429002183123382,B=0.4142522035781646,E=0.9271382422782674,L=0.5080999191526422,A=1.2701035125702795,comment='')), + longDesc = +""" +TS method summary for TS1 in [Li]OC[CH2] <=> [Li] + O1CC1: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 1 + +Optimized TS geometry: +Li 1.73301400 -1.23426700 -0.49793500 +O 0.60551200 0.06249200 -0.10018600 +C -0.50388800 0.89554800 0.19652100 +C -1.00886000 -0.45148800 -0.03734900 +H -0.69990300 1.66086200 -0.55370500 +H -0.51073300 1.28290300 1.21479300 +H -1.15946900 -1.12920200 0.79035100 +H -1.35302600 -0.74247900 -1.01915400 + + +No rotors considered for this TS. +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 2253.8360605095613 J/mol +""", +) + +entry( + index = 50, + label = "[Li]NCCC[CH2] <=> [Li] + N1CCCC1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.41052e+13,'s^-1'), n=-0.0966111, Ea=(37.9728,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=0.7063184659079954,B=0.6546888841685338,E=1.4167685288377097,L=7.086460323740072,A=0.6763993010322846,comment='')), + longDesc = +""" +TS method summary for TS8 in [Li]NCCC[CH2] <=> [Li] + N1CCCC1: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +Li -0.79696000 -2.05316500 -1.00229800 +N -1.02753700 -0.82446500 0.31048300 +C -1.17602900 0.62975500 0.34728300 +C -0.04031000 1.23440900 -0.48523000 +C 1.26536000 0.60012900 0.03045100 +C 1.10536400 -0.89281200 0.16065300 +H -1.14744700 -1.20628300 1.24655300 +H -2.14778300 0.93882900 -0.05818200 +H -1.11834800 1.02433100 1.37055800 +H -0.18192200 0.97424700 -1.54208700 +H -0.02609500 2.32742400 -0.41948200 +H 2.09531900 0.85423100 -0.64191300 +H 1.50425000 1.03272800 1.00804200 +H 1.36740100 -1.36403600 1.10079100 +H 1.41475700 -1.48698600 -0.70029100 + +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. +* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. +* Invalidated! pivots: [5, 6], dihedral: [4, 5, 6, 14], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 5600.017004537509 J/mol +""", +) + +entry( + index = 51, + label = "[Li]O[C]1OCCO1 <=> [Li] + O=C1OCCO1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.54076e+14,'s^-1'), n=-0.182294, Ea=(23.9219,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=-2.018725993417632,B=4.93569039446143,E=-4.315782362402726,L=-1.68464261284562,A=3.5698295734222367,comment='')), + longDesc = +""" +TS method summary for TS2 in [Li]O[C]1OCCO1 <=> [Li] + O=C1OCCO1: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +Li 2.19853800 -1.72038300 -0.07266600 +O 1.76667000 0.85234100 0.00624500 +C 0.64157500 0.45596800 0.00446400 +O 0.35500500 -0.88546600 -0.06754100 +C -1.07057700 -1.09977700 0.11070100 +C -1.63216600 0.30832100 -0.11252500 +O -0.48175500 1.17430200 0.07309300 +H -1.23031400 -1.47803000 1.12084400 +H -1.39532400 -1.83156700 -0.62695100 +H -2.00519600 0.46029600 -1.12605700 +H -2.38753000 0.59754200 0.61515000 + + +No rotors considered for this TS. +ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvpused COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 10990.041834280188 J/mol +""", +) + +entry( + index = 52, + label = "[Li]OCCCCC[CH2] <=> [Li] + O1CCCCCC1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(685907,'s^-1'), n=0.809304, Ea=(91.8794,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.8745309700808286,B=0.6489379258617733,E=0.27349172242979114,L=6.280608540134562,A=0.35178208431790287,comment='')), + longDesc = +""" +TS method summary for TS4 in [Li]OCCCCC[CH2] <=> [Li] + O1CCCCCC1: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +Li -0.21778400 -2.51460800 1.52748300 +O 0.30780200 -0.93202600 1.17295000 +C 1.22507300 0.05015800 0.75305900 +C 1.16007100 0.34370200 -0.74604900 +C -0.18415100 0.88158700 -1.26317700 +C -1.37708100 -0.08782900 -1.14193800 +C -2.18529400 -0.00383000 0.17331100 +C -1.43642000 -0.15241200 1.46687200 +H 2.23706500 -0.28675900 1.01225300 +H 1.05582400 0.98241000 1.31722700 +H 1.94770800 1.07203000 -0.98005100 +H 1.41088600 -0.57386900 -1.29204500 +H -0.05269600 1.13539800 -2.32063300 +H -0.42385200 1.82754000 -0.75961200 +H -1.02546000 -1.11603800 -1.28152500 +H -2.08272100 0.11086500 -1.95663300 +H -2.68514000 0.97783700 0.18386800 +H -2.97901800 -0.75853500 0.12355800 +H -1.85839500 -0.83027000 2.20556000 +H -1.01299600 0.74101900 1.91000900 + +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. +* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol +* Invalidated! pivots: [5, 6], dihedral: [4, 5, 6, 7], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. +* Invalidated! pivots: [6, 7], dihedral: [5, 6, 7, 8], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/mol +* Invalidated! pivots: [7, 8], dihedral: [6, 7, 8, 19], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 648.5792529213884 J/mol +""", +) + +entry( + index = 53, + label = "[Li]OCCC[CH2] <=> [Li] + O1CCCC1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.68382e+12,'s^-1'), n=-0.0538311, Ea=(99.5874,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.975919765798433,B=0.5933221434562257,E=0.10249027371088437,L=4.734916369654065,A=0.4382337255257122,comment='')), + longDesc = +""" +TS method summary for TS5 in [Li]OCCC[CH2] <=> [Li] + O1CCCC1: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +Li 0.18875700 4.40146700 -0.15965700 +O 1.25526000 4.50560200 1.18500100 +C 1.81848000 4.05586800 2.39368600 +C 3.04718900 4.92469900 2.67844800 +C 2.59628200 6.35626200 2.34735900 +C 1.87760200 6.33368500 1.02998700 +H 2.48003000 6.25991400 0.13113900 +H 1.09474400 4.15021500 3.21790700 +H 2.09303800 2.99768000 2.31072700 +H 3.86832600 4.63175200 2.01575200 +H 3.39490700 4.82429600 3.71124200 +H 1.92993300 6.72532100 3.13318700 +H 3.45844200 7.03440200 2.30740100 +H 0.97428300 6.92366500 0.92199700 + +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. +* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. +* Invalidated! pivots: [5, 6], dihedral: [4, 5, 6, 7], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 1463.7250120069011 J/mol +""", +allow_max_rate_violation=True, +) + +entry( + index = 54, + label = "[Li]CC <=> C=C + [Li][H]", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8.20882e+11,'s^-1'), n=0.349755, Ea=(9.42179,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.7309852404322288,B=2.3232904077453425,E=0.8831500260776306,L=9.72969334125182,A=0.8794516433866466,comment='')), + longDesc = +""" +TS method summary for TS1 in [Li]CC <=> C=C + [Li][H]: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +Li 2.61403700 1.76672400 -0.70523200 +C 3.74739900 0.26828100 -0.29006800 +C 3.52138200 0.70505900 1.17932700 +H 4.80154100 0.39826200 -0.56515800 +H 3.51666300 -0.79317000 -0.40677400 +H 3.24455300 1.78628400 1.30105800 +H 4.38360300 0.59677300 1.85446400 +H 2.69158000 0.15525900 1.63951800 + +1D rotors: +* Invalidated! pivots: [1, 2], dihedral: [4, 1, 2, 6], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 2061.526158269488 J/mol +""", +) + +entry( + index = 55, + label = "[Li]NC <=> N=C + [Li][H]", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.20406e+11,'s^-1'), n=0.395823, Ea=(4.40595,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.708205772421329,B=2.5356143801240445,E=0.23679859997568953,L=9.472880397262012,A=1.0783864304846873,comment='')), + longDesc = +""" +TS method summary for TS3 in [Li]NC <=> N=C + [Li][H]: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 1 + +Optimized TS geometry: +Li 1.98746585 -0.52738947 -0.00361624 +N 0.45147254 0.30262629 0.00522525 +C -0.92611851 -0.15975163 0.00259877 +H 0.43824316 1.31338637 0.01447592 +H -1.17387633 -0.78335004 0.87699274 +H -1.17511304 -0.76926072 -0.88130944 +H -1.65482009 0.66025357 0.00967177 + +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 5], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. +ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvpused COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 2139.3398223085746 J/mol +""", +) + +entry( + index = 56, + label = "[Li]O[CH]OC <=> O=[CH] + [Li]OC", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.54823e+14,'s^-1'), n=0.356617, Ea=(65.3953,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')), + longDesc = +""" +TS method summary for TS4 in [Li]O[CH]OC <=> O=[CH] + [Li]OC: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 1 + +Optimized TS geometry: +Li 3.11938200 0.00580200 2.75259500 +O 1.62524600 -0.33884700 1.46544000 +C 1.40627800 -0.20972400 0.31263200 +O 4.61316700 0.60600100 2.66739200 +C 5.89388500 1.11128900 2.64427900 +H 2.12421500 0.21023400 -0.43421800 +H 6.36930700 1.11127900 3.64324000 +H 5.93134700 2.15747800 2.28506200 +H 6.56678700 0.53303700 1.98263000 + +1D rotors: +pivots: [4, 5], dihedral: [1, 4, 5, 7], rotor symmetry: 1, max scan energy: 0.04 kJ/mol (set as a FreeRotor) +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p) +""", +) + +entry( + index = 57, + label = "[Li]OC1OCCCC1 <=> O=CCCCCO[Li]", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.20531e+14,'s^-1'), n=0.219161, Ea=(98.9886,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.959149780060317,B=2.5380295864101,E=2.0257428425399984,L=13.738628302899908,A=0.411629130549155,comment='')), + longDesc = +""" +TS method summary for TS6 in [Li]OC1OCCCC1 <=> O=CCCCCO[Li]: +Methods that successfully generated a TS guess: +user guess 0,user guess 1, +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +Li -2.20746100 -3.36971300 -3.70952100 +O 1.25187300 1.95405300 -1.04632200 +C 1.04640200 0.88280800 -1.56571700 +O -0.61905500 -3.34540100 -3.52965300 +C 0.75057700 -3.40515400 -3.37372500 +C 1.33014800 -2.18325400 -2.63924900 +C 1.17117900 -0.87493200 -3.42052900 +C 1.82427700 0.33951000 -2.74581800 +H 0.23182200 0.22912600 -1.18197300 +H 1.26013900 -3.48345200 -4.35441500 +H 1.04873000 -4.30660500 -2.80769200 +H 2.39940800 -2.39734300 -2.50177400 +H 0.89693800 -2.08083500 -1.63590000 +H 0.10876700 -0.72003200 -3.63956100 +H 1.66878000 -0.97713400 -4.39144100 +H 1.96556900 1.17143800 -3.44430700 +H 2.82865100 0.08557500 -2.37989200 + +1D rotors: +* Invalidated! pivots: [3, 8], dihedral: [2, 3, 8, 7], invalidation reason: +* Invalidated! pivots: [4, 5], dihedral: [1, 4, 5, 6], invalidation reason: +* Invalidated! pivots: [5, 6], dihedral: [4, 5, 6, 7], invalidation reason: +* Invalidated! pivots: [6, 7], dihedral: [5, 6, 7, 8], invalidation reason: Another conformer for TS6 exists which is 7.66 kJ/mol lower. +* Invalidated! pivots: [7, 8], dihedral: [6, 7, 8, 3], invalidation reason: +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 1729.1474107981676 J/mol +""", +) diff --git a/input/kinetics/libraries/LithiumPrimaryKinetics2/dictionary.txt b/input/kinetics/libraries/LithiumPrimaryKinetics2/dictionary.txt new file mode 100644 index 0000000000..ad683e0fde --- /dev/null +++ b/input/kinetics/libraries/LithiumPrimaryKinetics2/dictionary.txt @@ -0,0 +1,389 @@ +O=C1OCCO1 +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {5,S} {6,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +5 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} +6 C u0 p0 c0 {1,S} {2,S} {3,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} + +[Li] +multiplicity 2 +1 Li u1 p0 c0 + +[Li]OC(=O)OC[CH2] +multiplicity 2 +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {6,S} {7,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +5 C u1 p0 c0 {4,S} {10,S} {11,S} +6 C u0 p0 c0 {1,S} {2,S} {3,D} +7 Li u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} + +[Li]OC1OCC1 +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {2,S} {3,S} {9,S} +5 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +6 Li u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} + +O=CCCO[Li] +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +5 C u0 p0 c0 {2,D} {3,S} {11,S} +6 Li u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} + +[Li]O[C]1OCCO1 +multiplicity 2 +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {5,S} {6,S} +3 O u0 p2 c0 {6,S} {7,S} +4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +5 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +6 C u1 p0 c0 {1,S} {2,S} {3,S} +7 Li u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} + +O=[C]OCCO[Li] +multiplicity 2 +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {5,S} {7,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +5 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +6 C u1 p0 c0 {1,S} {3,D} +7 Li u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} + +[Li]OC[=O]OCCO[C]1OCCO1 +multiplicity 2 +1 O u0 p2 c0 {8,S} {11,S} +2 O u0 p2 c0 {9,S} {11,S} +3 O u0 p2 c0 {10,S} {11,S} +4 O u0 p2 c0 {7,S} {12,S} +5 O u0 p2 c0 {12,S} {13,S} +6 O u0 p2 c0 {12,D} +7 C u0 p0 c0 {4,S} {8,S} {14,S} {15,S} +8 C u0 p0 c0 {1,S} {7,S} {16,S} {17,S} +9 C u0 p0 c0 {2,S} {10,S} {18,S} {19,S} +10 C u0 p0 c0 {3,S} {9,S} {20,S} {21,S} +11 C u1 p0 c0 {1,S} {2,S} {3,S} +12 C u0 p0 c0 {4,S} {5,S} {6,D} +13 Li u0 p0 c0 {5,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {10,S} + +[Li]OC[=O]OCCC1[O[Li]]OCCO1 +1 O u0 p2 c0 {7,S} {10,S} +2 O u0 p2 c0 {7,S} {11,S} +3 O u0 p2 c0 {9,S} {12,S} +4 O u0 p2 c0 {7,S} {13,S} +5 O u0 p2 c0 {12,S} {14,S} +6 O u0 p2 c0 {12,D} +7 C u0 p0 c0 {1,S} {2,S} {4,S} {8,S} +8 C u0 p0 c0 {7,S} {9,S} {15,S} {16,S} +9 C u0 p0 c0 {3,S} {8,S} {17,S} {18,S} +10 C u0 p0 c0 {1,S} {11,S} {19,S} {20,S} +11 C u0 p0 c0 {2,S} {10,S} {21,S} {22,S} +12 C u0 p0 c0 {3,S} {5,S} {6,D} +13 Li u0 p0 c0 {4,S} +14 Li u0 p0 c0 {5,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {11,S} +22 H u0 p0 c0 {11,S} + +COCCOC +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +5 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} + +[Li]OCCOC +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +6 Li u0 p0 c0 {2,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} + +[CH3] +multiplicity 2 +1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +O=C1OCC[F]O1 +1 F u0 p3 c0 {6,S} +2 O u0 p2 c0 {5,S} {7,S} +3 O u0 p2 c0 {6,S} {7,S} +4 O u0 p2 c0 {7,D} +5 C u0 p0 c0 {2,S} {6,S} {8,S} {9,S} +6 C u0 p0 c0 {1,S} {3,S} {5,S} {10,S} +7 C u0 p0 c0 {2,S} {3,S} {4,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} + +O=C1OC[CH]O1 +multiplicity 2 +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {5,S} {6,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +5 C u1 p0 c0 {2,S} {4,S} {9,S} +6 C u0 p0 c0 {1,S} {2,S} {3,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} + +[Li]F +1 F u0 p3 c0 {2,S} +2 Li u0 p0 c0 {1,S} + +C=C +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +[Li]C[CH2] +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u1 p0 c0 {1,S} {6,S} {7,S} +3 Li u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} + +[Li]O[O] +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 O u1 p2 c0 {1,S} +3 Li u0 p0 c0 {1,S} + +CCC +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} + +[Li]OO +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 Li u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +C[CH]C +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u1 p0 c0 {1,S} {2,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} + +CC +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +C[CH2] +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u1 p0 c0 {1,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} + +CC[C]C +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} + +C[C][C]C +multiplicity 2 +1 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +4 C u1 p0 c0 {1,S} {2,S} {3,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} + +[Li]OC(=O)OCC[Li] +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {6,S} {8,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +5 C u0 p0 c0 {4,S} {7,S} {11,S} {12,S} +6 C u0 p0 c0 {1,S} {2,S} {3,D} +7 Li u0 p0 c0 {5,S} +8 Li u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} + +[Li]OC(=O)O[Li] +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 Li u0 p0 c0 {1,S} +6 Li u0 p0 c0 {2,S} + +O=CCOC[Li] +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +5 C u0 p0 c0 {2,D} {3,S} {11,S} +6 Li u0 p0 c0 {4,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} + +O=C +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + +[Li]OC=C +1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,D} {5,S} +3 C u0 p0 c0 {2,D} {6,S} {7,S} +4 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +N=CCNC[Li] +1 N u0 p1 c0 {3,S} {4,S} {11,S} +2 N u0 p1 c0 {5,D} {13,S} +3 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +5 C u0 p0 c0 {2,D} {3,S} {12,S} +6 Li u0 p0 c0 {4,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {2,S} + +N=C +1 N u0 p1 c0 {2,D} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} + +[Li]NC=C +1 N u0 p1 c0 {2,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {5,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} diff --git a/input/kinetics/libraries/LithiumPrimaryKinetics2/reactions.py b/input/kinetics/libraries/LithiumPrimaryKinetics2/reactions.py new file mode 100644 index 0000000000..6efe9748b3 --- /dev/null +++ b/input/kinetics/libraries/LithiumPrimaryKinetics2/reactions.py @@ -0,0 +1,567 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "LithiumPrimaryKinetics2" +shortDesc = "" +longDesc = """ + +""" +autoGenerated=False +entry( + index = 0, + label = "O=C1OCCO1 + [Li] <=> [Li]OC(=O)OC[CH2]", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.40229e+07,'cm^3/(mol*s)'), n=2.08453, Ea=(2.45304,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')), + longDesc = +""" +TS method summary for TS1 in O=C1OCCO1 + [Li] <=> [Li]OC(=O)OC[CH2]: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 1 + +Optimized TS geometry: +O -1.86849600 -0.34389700 0.15565300 +C -0.66560700 -0.08480900 0.09252000 +O -0.21610600 1.13496900 -0.11650000 +C 1.46459400 1.02715100 -0.12713400 +C 1.62862000 -0.44407800 0.11303000 +O 0.26269000 -1.02218000 0.23159700 +H 1.74745400 1.69347200 0.67895300 +H 1.71712500 1.39749600 -1.11346200 +H 2.10022500 -0.97192200 -0.71484300 +H 2.13009200 -0.68039600 1.05062500 +Li -2.71413000 1.28166300 -0.09846000 + +1D rotors: +* Invalidated! pivots: [1, 2], dihedral: [11, 1, 2, 3], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p) +""", +) + +entry( + index = 1, + label = "[Li]OC1OCC1 <=> O=CCCO[Li]", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.68965e+12,'s^-1'), n=-0.134733, Ea=(38.4756,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')), + longDesc = +""" +TS method summary for TS4 in [Li]OC1OCC1 <=> O=CCCO[Li]: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +Li 1.35838815 -1.27110517 0.54071631 +O 1.67102829 0.48059999 0.09191706 +C 0.53253477 0.50354935 -0.44155210 +O -0.27618361 -1.14631604 -0.14676157 +C -1.42183988 -0.35979104 0.09286520 +C -0.72925182 0.98792919 0.26705429 +H 0.46493624 0.50978056 -1.54135074 +H -2.00031135 -0.70056252 0.95879789 +H -2.09230067 -0.36866921 -0.77639318 +H -0.49314892 1.21143985 1.30844324 +H -1.19784055 1.85824947 -0.19613461 + +1D rotors: +* Invalidated! pivots: [3, 6], dihedral: [2, 3, 6, 5], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molTwo consecutive points are inconsistent by more than 0.63 kJ/mol +* Invalidated! pivots: [4, 5], dihedral: [1, 4, 5, 6], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. +* Invalidated! pivots: [5, 6], dihedral: [4, 5, 6, 3], invalidation reason: Could not read energies +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p) +""", +) + +entry( + index = 2, + label = "[Li]O[C]1OCCO1 <=> O=[C]OCCO[Li]", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.97927e+12,'s^-1'), n=0.00494054, Ea=(1.80157,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')), + longDesc = +""" +TS method summary for TS1 in [Li]O[C]1OCCO1 <=> O=[C]OCCO[Li]: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 +Inner TS should be excluded generally given species definition + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +Li 1.62331000 1.42209200 -0.35895100 +O 2.89905600 0.11501700 -0.27912400 +C 3.64174900 0.83576800 -0.97805800 +O 2.88295200 2.36045200 -1.23831600 +C 3.94284300 3.28982600 -1.24817300 +C 5.22098100 2.42696700 -1.27578700 +O 4.87283200 1.25444900 -0.53542400 +H 3.92069400 3.91330500 -0.34511000 +H 3.88495700 3.94158000 -2.12631800 +H 6.07107100 2.89096500 -0.77771300 +H 5.49252300 2.15314100 -2.30024000 + + +No rotors considered for this TS. +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p) +""", +) + +entry( + index = 3, + label = "O=C1OCCO1 + [Li]OC(=O)OC[CH2] <=> [Li]OC[=O]OCCO[C]1OCCO1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00568213,'cm^3/(mol*s)'), n=3.08997, Ea=(92.7056,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')), + longDesc = +""" +TS method summary for TS2 in O=C1OCCO1 + [Li]OC[=O]OC[CH2] <=> [Li]OC[=O]OCCO[C]1OCCO1: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +Li -3.63351833 -1.31382103 0.43592475 +O -2.06785762 -1.34286772 -0.57182765 +C -1.98753921 -0.15298062 -0.16378325 +O -2.84503991 0.36624319 0.59777927 +O -0.93589991 0.55237902 -0.58501599 +C -0.73946959 1.84351583 -0.00008573 +C 0.60958074 2.32729932 -0.39787904 +H -0.83221851 1.77234770 1.08502548 +H -1.52532978 2.51925151 -0.35823104 +H 0.84923030 3.31998385 -0.03743482 +H 0.87492445 2.15893238 -1.43615476 +O 1.87417129 1.42114890 0.48037533 +C 1.87057467 0.17122096 0.38791887 +O 1.08774143 -0.60470211 1.19286258 +C 1.05032527 -1.91450869 0.64134784 +C 1.39905323 -1.68419754 -0.82330847 +O 2.12455514 -0.45566781 -0.79059535 +H 0.04862318 -2.31989850 0.76988028 +H 1.78365388 -2.54398850 1.15409727 +H 0.50143284 -1.55665094 -1.43015897 +H 2.03853228 -2.45935310 -1.24367327 + +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: +* Invalidated! pivots: [3, 5], dihedral: [2, 3, 5, 6], invalidation reason: +* Invalidated! pivots: [5, 6], dihedral: [3, 5, 6, 7], invalidation reason: +* Invalidated! pivots: [6, 7], dihedral: [5, 6, 7, 12], invalidation reason: +* Invalidated! pivots: [7, 12], dihedral: [6, 7, 12, 13], invalidation reason: +* Invalidated! pivots: [12, 13], dihedral: [7, 12, 13, 14], invalidation reason: +ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvp +""", +) + +entry( + index = 4, + label = "[Li]OC(=O)OCC[Li] + O=C1OCCO1 <=> [Li]OC[=O]OCCC1[O[Li]]OCCO1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.21675,'cm^3/(mol*s)'), n=2.94197, Ea=(-82.2275,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')), + longDesc = +""" +TS method summary for TS4 in [Li]OC[=O]OCC[Li] + O=C1OCCO1 <=> [Li]OC[=O]OCCC1[O[Li]]OCCO1: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +Li -0.30953548 1.79952401 0.22720194 +C 0.31831632 -0.03344237 0.75523651 +C 1.04935101 -0.43855651 -0.48696629 +O 2.37916738 -1.03566540 -0.29168734 +C 3.36502546 -0.19712803 -0.02777272 +O 3.17618719 1.06403654 -0.02515089 +O 4.50168577 -0.68911275 0.21206014 +Li 4.97669163 1.06679526 0.40495978 +H -0.06538303 -0.91477231 1.27983980 +H 1.03614897 0.43066835 1.44988993 +H 0.51408162 -1.21855975 -1.03355899 +H 1.22090870 0.38355210 -1.19228071 +O -2.13528355 1.96768445 -0.35761822 +C -2.51275437 0.83282102 -0.17638695 +O -3.09421319 0.42125588 0.94037618 +C -3.34040294 -0.98488204 0.86825632 +C -2.74393844 -1.37900992 -0.48615814 +O -2.46674668 -0.11801887 -1.09939463 +H -4.41621116 -1.14630211 0.93374760 +H -2.83659292 -1.46240546 1.70583037 +H -3.43156366 -1.92791432 -1.12580103 +H -1.80327947 -1.91854114 -0.38464998 + +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [9, 2, 3, 4], invalidation reason: +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: +* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason: +* Invalidated! pivots: [5, 7], dihedral: [4, 5, 7, 8], invalidation reason: +* Invalidated! pivots: [13, 14], dihedral: [1, 13, 14, 15], invalidation reason: +ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvp +""", +) + +entry( + index = 5, + label = "COCCOC + [Li] <=> [Li]OCCOC + [CH3]", + degeneracy = 1.0, + kinetics = Arrhenius(A=(62816.3,'cm^3/(mol*s)'), n=2.80799, Ea=(51.0438,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')), + longDesc = +""" +TS method summary for TS8 in COCCOC + [Li] <=> [Li]OCCOC + [CH3]: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 1 + +Optimized TS geometry: +Li 3.39566800 -2.31746100 -6.27790800 +C 6.61867600 1.61571200 -3.37584500 +O 6.51399400 1.21245700 -4.72654400 +C 5.55433000 0.18656100 -4.92836400 +C 5.53861300 -0.15531900 -6.41417600 +O 4.59984900 -1.17164200 -6.66983100 +C 4.61304200 -1.56339100 -8.51793500 +H 7.37522700 2.39972300 -3.32963700 +H 6.92765900 0.78165200 -2.72975800 +H 5.66584700 2.01521300 -3.00024800 +H 4.55644800 0.52370000 -4.61045200 +H 5.81471700 -0.70639700 -4.34072100 +H 6.54752300 -0.47222600 -6.71292000 +H 5.29389200 0.75333700 -6.98165600 +H 3.88299800 -2.34830900 -8.69194200 +H 5.64580400 -1.86472100 -8.62906800 +H 4.34337200 -0.59145000 -8.90826500 + +1D rotors: +pivots: [2, 3], dihedral: [8, 2, 3, 4], rotor symmetry: 3, max scan energy: 9.81 kJ/mol +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 28.73 kJ/mol +* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason: Another conformer for TS8 exists which is 32.05 kJ/mol lower.Two consecutive points are inconsistent by more than 13.53 kJ/molAnother conformer for TS8 exists which is 32.05 kJ/mol lower. But unable to propose troubleshooting methods. +* Invalidated! pivots: [5, 6], dihedral: [4, 5, 6, 1], invalidation reason: Two consecutive points are inconsistent by more than 6.99 kJ/molTwo consecutive points are inconsistent by more than 6.99 kJ/molTwo consecutive points are inconsistent by more than 6.85 kJ/mol +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p) +""", +) + +entry( + index = 6, + label = "O=C1OCC[F]O1 + [Li] <=> O=C1OC[CH]O1 + [Li]F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.84579e+07,'cm^3/(mol*s)'), n=2.04554, Ea=(28.3364,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')), + longDesc = +""" +TS method summary for TS11 in O=C1OCC[F]O1 + [Li] <=> O=C1OC[CH]O1 + [Li]F: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +Li 4.99788200 2.30029500 -3.19126400 +O 1.00523400 0.02309900 -0.19212300 +C 2.18685700 -0.00035300 -0.20136700 +O 2.98779700 1.14311300 -0.13064700 +C 4.28213000 0.80032800 -0.33187300 +F 4.59976900 1.06189800 -1.96174400 +C 4.36221500 -0.69259500 -0.17464400 +O 2.98233100 -1.08533200 -0.27198600 +H 4.99666200 1.47353000 0.11810500 +H 4.74542500 -0.98616100 0.81014800 +H 4.93276500 -1.18153400 -0.96134800 + + +No rotors considered for this TS. +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p) +""", +) + +entry( + index = 7, + label = "C=C + [Li] <=> [Li]C[CH2]", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.10799e+08,'cm^3/(mol*s)'), n=1.74038, Ea=(37.7145,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')), + longDesc = +""" +TS method summary for TS12 in C=C + [Li] <=> [Li]C[CH2]: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 1 + +Optimized TS geometry: +Li 1.32478100 0.48677200 -2.28010300 +C 0.66699000 0.47764200 0.12534900 +C 1.96387400 0.14162800 -0.10323100 +H -0.11605000 -0.27260900 0.16841800 +H 0.36914100 1.50519600 0.30784300 +H 2.27746800 -0.89206400 -0.20216200 +H 2.76028000 0.87702100 -0.06342100 + + +No rotors considered for this TS. +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p) +""", +) + +entry( + index = 8, + label = "[Li]O[O] + CCC <=> [Li]OO + C[CH]C", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0384704,'cm^3/(mol*s)'), n=4.42153, Ea=(115.231,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')), + longDesc = +""" +TS method summary for TS15 in [Li]O[O] + CCC <=> [Li]OO + C[CH]C: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +C 1.29438600 -0.33537800 -1.97600200 +C 1.75748700 0.23403900 -0.66092100 +C 2.84901900 1.26927300 -0.66872500 +Li 2.66254100 -1.85079600 2.38073800 +O 3.84169700 -0.89107400 1.57159400 +O 3.00854700 -1.61382700 0.61943900 +H 0.57377700 -1.14704100 -1.84189200 +H 2.13647200 -0.71981400 -2.56007100 +H 0.80373700 0.43565300 -2.59044600 +H 0.95317100 0.43744800 0.05121300 +H 3.61705500 1.02818700 -1.40913000 +H 3.33808300 1.32958900 0.30870200 +H 2.45180800 2.26685300 -0.91066300 +H 2.44281100 -0.84365700 0.03578400 + +1D rotors: +pivots: [1, 2], dihedral: [7, 1, 2, 3], rotor symmetry: 3, max scan energy: 8.38 kJ/mol +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 11], invalidation reason: Two consecutive points are inconsistent by more than 3.16 kJ/molTwo consecutive points are inconsistent by more than 3.16 kJ/molTwo consecutive points are inconsistent by more than 2.96 kJ/mol +pivots: [5, 6], dihedral: [4, 5, 6, 14], rotor symmetry: 1, max scan energy: 61.92 kJ/mol +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p) +""", +) + +entry( + index = 9, + label = "[Li]O[O] + CC <=> [Li]OO + C[CH2]", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.023197,'cm^3/(mol*s)'), n=4.65665, Ea=(125.28,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')), + longDesc = +""" +TS method summary for TS16 in [Li]O[O] + CC <=> [Li]OO + C[CH2]: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +C 0.99318200 0.20242700 -0.27533100 +C 2.32695800 -0.47972100 -0.34347000 +H 1.09734000 1.27040500 -0.07313200 +H 0.38387000 -0.22688000 0.53106200 +H 0.42892000 0.08585000 -1.21169700 +H 3.18822000 0.10030700 -0.66934000 +H 2.33428800 -1.50957600 -0.69982700 +Li 2.19709300 -2.44518500 2.89074700 +H 2.60028200 -0.66101000 1.11062900 +O 2.66687000 -0.83985100 2.19435300 +O 1.30040900 -0.98630900 2.68091200 + +1D rotors: +* Invalidated! pivots: [1, 2], dihedral: [3, 1, 2, 6], invalidation reason: Two consecutive points are inconsistent by more than 0.66 kJ/molTwo consecutive points are inconsistent by more than 0.66 kJ/molTwo consecutive points are inconsistent by more than 0.72 kJ/mol +pivots: [10, 11], dihedral: [9, 10, 11, 8], rotor symmetry: 1, max scan energy: 57.34 kJ/mol +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p) +""", +) + +entry( + index = 10, + label = "[Li]O[O] + CC[C]C <=> [Li]OO + C[C][C]C", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.19477,'cm^3/(mol*s)'), n=4.27128, Ea=(104.632,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')), + longDesc = +""" +TS method summary for TS17 in [Li]O[O] + CC[C]C <=> [Li]OO + C[C][C]C: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +C 0.70435200 0.54979300 0.17869400 +C -0.18765500 0.44588600 1.39373500 +C 0.08261800 0.14222700 -1.13650300 +C 1.58673700 1.77428200 0.10617300 +Li 2.53160600 -2.57003700 -0.85372900 +O 3.29427700 -1.02528100 -0.88715500 +O 2.55071000 -1.21828100 0.34745700 +H -0.97444100 1.21692800 1.36787000 +H 0.37536800 0.59260100 2.31982100 +H -0.69131200 -0.52420200 1.44871300 +H -0.59968500 0.92138300 -1.51072000 +H -0.50392300 -0.77811100 -1.04172900 +H 0.85353000 -0.00507700 -1.90016700 +H 0.99913900 2.66241400 -0.17612600 +H 2.37423900 1.64215500 -0.64096000 +H 2.06246900 1.98415000 1.06766900 +H 1.71396200 -0.44975100 0.34200100 + +1D rotors: +* Invalidated! pivots: [1, 4], dihedral: [2, 1, 4, 14], invalidation reason: Two consecutive points are inconsistent by more than 2.48 kJ/molTwo consecutive points are inconsistent by more than 2.70 kJ/molTwo consecutive points are inconsistent by more than 2.71 kJ/mol +pivots: [1, 2], dihedral: [3, 1, 2, 8], rotor symmetry: 3, max scan energy: 9.75 kJ/mol +* Invalidated! pivots: [1, 3], dihedral: [2, 1, 3, 11], invalidation reason: Two consecutive points are inconsistent by more than 2.67 kJ/molTwo consecutive points are inconsistent by more than 2.67 kJ/molTwo consecutive points are inconsistent by more than 2.56 kJ/mol +pivots: [6, 7], dihedral: [5, 6, 7, 17], rotor symmetry: 1, max scan energy: 60.27 kJ/mol +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p) +""", +) + +entry( + index = 11, + label = "[Li]O[C]1OCCO1 + [Li] <=> C=C + [Li]OC(=O)O[Li]", + degeneracy = 1.0, + kinetics = Arrhenius(A=(265439,'cm^3/(mol*s)'), n=1.96819, Ea=(-156.013,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')), + longDesc = +""" +TS method summary for TS19 in [Li]O[C]1OCCO1 + [Li] <=> C=C + [Li]OC[=O]O[Li]: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 1 + +Optimized TS geometry: +Li 1.51692600 -0.77509800 -1.00371800 +O 0.76677400 0.77259700 -1.40250000 +C 0.53155100 0.81880400 0.01417700 +O 0.35145800 -0.48195800 0.47623000 +C -1.19121800 -0.89803400 0.13020600 +C -1.86759100 0.40462900 -0.02458800 +O -0.66955300 1.48446000 0.24256500 +H -1.46527100 -1.47444900 1.00775100 +H -1.17914700 -1.50665500 -0.77180700 +H -2.26622100 0.58700000 -1.02059400 +H -2.57717700 0.66702600 0.75328200 +Li -0.08847500 2.31683800 -1.37112200 + +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p) +""", +) + +entry( + index = 12, + label = "[Li]OC(=O)OCC[Li] <=> C=C + [Li]OC(=O)O[Li]", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.75697e+10,'s^-1'), n=0.20961, Ea=(-32.9662,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')), + longDesc = +""" +TS method summary for TS1 in [Li]OC(=O)OCC[Li] <=> C=C + [Li]OC(=O)O[Li]: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +Li 1.06230124 -1.65119988 0.42900952 +O -0.66943666 -1.01982134 0.24216512 +C -0.88581267 0.27123820 0.00333972 +O 0.05807198 1.12738024 0.08907254 +C 1.62299529 0.42837843 0.44805994 +C 2.22761228 -0.31669463 -0.58486461 +H 1.62876001 -1.01079311 -1.18182278 +H 2.90694946 0.22549238 -1.22813802 +O -2.06212508 0.60232804 -0.30392807 +H 1.23131244 -0.02538625 1.36589732 +H 2.15379246 1.33323252 0.72214928 +Li -2.49325448 -1.14082524 -0.15038278 + +1D rotors: +* Invalidated! pivots: [3, 9], dihedral: [2, 3, 9, 12], invalidation reason: +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: +* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason: +* Invalidated! pivots: [5, 6], dihedral: [4, 5, 6, 7], invalidation reason: +ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvp +""", +) + +entry( + index = 13, + label = "O=CCOC[Li] <=> O=C + [Li]OC=C", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.61629e+10,'s^-1'), n=0.571031, Ea=(48.5744,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')), + longDesc = +""" +TS method summary for TS2 in O=CCOC[Li] <=> O=C + [Li]OC=C: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +Li 0.31150374 -1.60954040 0.08890101 +O -1.48980591 -0.87857144 -0.16898077 +C -1.46341731 0.33361174 0.07940874 +C -0.28462931 1.12289957 -0.19448382 +O 0.87809163 0.05212613 0.50348793 +C 2.02935733 -0.21914935 -0.14349416 +H 1.94265031 -0.38014290 -1.22731025 +H 2.89174399 0.39619492 0.11491236 +H -2.30683816 0.77732611 0.63035835 +H 0.06121426 1.08058543 -1.22022216 +H -0.25873063 2.12146356 0.23345536 + +1D rotors: +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: +* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason: +* Invalidated! pivots: [5, 6], dihedral: [4, 5, 6, 7], invalidation reason: +ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvp +""", +) + +entry( + index = 14, + label = "N=CCNC[Li] <=> N=C + [Li]NC=C", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.58931e+10,'s^-1'), n=0.578655, Ea=(18.0231,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')), + longDesc = +""" +TS method summary for TS3 in N=CCNC[Li] <=> N=C + [Li]NC=C: +Methods that successfully generated a TS guess: +user guess 0,user guess 0, +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +Li 0.00295321 -1.60326478 -0.91859519 +N -1.43967564 -0.90053549 0.04198447 +C -1.27099328 0.38469499 0.27055965 +C -0.37301086 1.16080142 -0.47835123 +N 1.33182607 0.64500009 0.18283942 +C 1.63148017 -0.67094420 0.13895213 +H 2.31031321 -0.96076775 -0.66836347 +H 1.68192718 -1.25791089 1.05317014 +H -2.03059969 -1.32719355 0.74315271 +H -1.71096191 0.83990551 1.16141510 +H -0.37278303 2.23145419 -0.31544130 +H -0.19751016 0.89217270 -1.51530058 +H 1.14454041 0.94268226 1.13275931 + +1D rotors: +* Invalidated! pivots: [1, 5], dihedral: [6, 1, 5, 3], invalidation reason: +* Invalidated! pivots: [2, 3], dihedral: [4, 2, 3, 5], invalidation reason: +* Invalidated! pivots: [3, 5], dihedral: [2, 3, 5, 1], invalidation reason: +ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvp +""", +) diff --git a/input/kinetics/libraries/LithiumSurface/dictionary.txt b/input/kinetics/libraries/LithiumSurface/dictionary.txt new file mode 100644 index 0000000000..a8a1807219 --- /dev/null +++ b/input/kinetics/libraries/LithiumSurface/dictionary.txt @@ -0,0 +1,143 @@ + +X +1 X u0 p0 c0 + +NCCH3 +1 N u0 p1 c0 {2,T} +2 C u0 p0 c0 {1,T} {3,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} + +CH3X +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 X u0 p0 c0 {1,S} + +NCX +1 N u0 p1 c0 {2,T} +2 C u0 p0 c0 {1,T} {3,S} +3 X u0 p0 c0 {2,S} + +HX +1 H u0 p0 c0 {2,S} +2 X u0 p0 c0 {1,S} + +CH2CNX +1 C u0 p0 c0 {2,S} {3,S} {4,D} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 C u0 p0 c0 {1,D} {5,D} +5 N u0 p1 c0 {4,D} {6,S} +6 X u0 p0 c0 {5,S} + +LiOCOOCH2CH2X +1 Li u0 p0 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 C u0 p0 c0 {2,S} {4,D} {5,S} +4 O u0 p2 c0 {3,D} +5 O u0 p2 c0 {3,S} {6,S} +6 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {9,S} +12 X u0 p0 c0 {9,S} + +LiOCH2CH2X +1 Li u0 p0 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 X u0 p0 c0 {6,S} + +CO2 +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,D} +3 O u0 p2 c0 {2,D} + +C2H4 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +LiOCOOX +1 Li u0 p0 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 C u0 p0 c0 {2,S} {4,D} {5,S} +4 O u0 p2 c0 {3,D} +5 O u0 p2 c0 {3,S} {6,S} +6 X u0 p0 c0 {5,S} + +LiOX +1 Li u0 p0 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 X u0 p0 c0 {2,S} + +LiOCOOCH2CH2OCOOLi +1 Li u0 p0 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 C u0 p0 c0 {2,S} {4,D} {5,S} +4 O u0 p2 c0 {3,D} +5 O u0 p2 c0 {3,S} {6,S} +6 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {9,S} +12 O u0 p2 c0 {9,S} {13,S} +13 C u0 p0 c0 {12,S} {14,D} {15,S} +14 O u0 p2 c0 {13,D} +15 O u0 p2 c0 {13,S} {16,S} +16 Li u0 p0 c0 {15,S} + +XOCOOX +1 X u0 p0 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 C u0 p0 c0 {2,S} {4,D} {5,S} +4 O u0 p2 c0 {3,D} +5 O u0 p2 c0 {3,S} {6,S} +6 X u0 p0 c0 {5,S} + +OX +1 O u0 p2 c0 {2,D} +2 X u0 p0 c0 {1,D} + +LiNCCH3X +1 Li u0 p0 c0 {2,S} +2 N u0 p1 c0 {1,S} {3,D} +3 C u0 p0 c0 {2,D} {4,S} {5,S} +4 X u0 p0 c0 {3,S} +5 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} + +LiNX +1 Li u0 p0 c0 {2,S} +2 N u0 p1 c0 {1,S} {3,D} +3 X u0 p0 c0 {2,D} + +CH3CX +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 C u0 p0 c0 {1,S} {6,T} +6 X u0 p0 c0 {5,T} + + + + diff --git a/input/kinetics/libraries/LithiumSurface/reactions.py b/input/kinetics/libraries/LithiumSurface/reactions.py new file mode 100644 index 0000000000..aa6e6372ea --- /dev/null +++ b/input/kinetics/libraries/LithiumSurface/reactions.py @@ -0,0 +1,98 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "LithiumSurface" +shortDesc = u"" +longDesc = u""" +Reactions calculated with BEEF-vdW on Libcc110 with Pynta +""" + + +# entry( +# index = 1, +# label = "NCCH3 + X + X <=> CH3X + NCX", +# kinetics = SurfaceArrhenius(A=(7.21071e-50,'m^5/(molecules^2*s)'), n=2.61372, Ea=(-81.9951,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), +# Tmax=(2500,'K'), +# comment="""Fitted to 50 data points; dA = *|/ 1.09361, dn = +|- 0.0113301, dEa = +|- 0.0787021 kJ/mol"""), +# shortDesc = u"""""", +# longDesc = u"""""", +# metal = "Li", +# facet = "110", +# ) + +# entry( +# index = 2, +# label = "NCCH3 + X + X <=> HX + CH2CNX", +# kinetics = SurfaceArrhenius(A=(2.07084e-51,'m^5/(molecules^2*s)'), n=3.09905, Ea=(-37.6145,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), +# comment="""Fitted to 50 data points; dA = *|/ 1.1121, dn = +|- 0.0134532, dEa = +|- 0.0934501 kJ/mol"""), +# shortDesc = u"""note this was not a target reaction NCCH3 + Li + Li => HX + NCCH2X was targetted and resulting in three TSs for this reaction""", +# longDesc = u"""""", +# metal = "Li", +# facet = "110", +# ) + +entry( + index = 3, + label = "LiOCOOCH2CH2X <=> CO2 + LiOCH2CH2X", + kinetics = SurfaceArrhenius(A=(2.66452e+11,'s^-1'), n=1.27462, Ea=(70.1461,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), + comment="""Fitted to 50 data points; dA = *|/ 1.11209, dn = +|- 0.0134516, dEa = +|- 0.0934388 kJ/mol"""), + shortDesc = u"""""", + longDesc = u"""""", + metal = "Li", + facet = "110", +) + +entry( + index = 4, + label = "LiOCOOCH2CH2X + X <=> C2H4 + LiOCOOX + X", + kinetics = SurfaceArrhenius(A=(3.5183e-07,'m^2/(molecule*s)'), n=0.128046, Ea=(-11.0304,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), + comment="""Fitted to 50 data points; dA = *|/ 1.05314, dn = +|- 0.00655564, dEa = +|- 0.0455374 kJ/mol"""), + shortDesc = u"""""", + longDesc = u"""""", + metal = "Li", + facet = "110", +) + +entry( + index = 5, + label = "LiOCOOX + X <=> CO2 + LiOX + X", + kinetics = SurfaceArrhenius(A=(3.5183e-07,'m^2/(molecule*s)'), n=0.128046, Ea=(-11.0304,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), + comment="""Fitted to 50 data points; dA = *|/ 1.05314, dn = +|- 0.00655564, dEa = +|- 0.0455374 kJ/mol"""), + shortDesc = u"""""", + longDesc = u"""""", + metal = "Li", + facet = "110", +) + +# entry( +# index = 6, +# label = "LiOCOOCH2CH2X + LiOCOOX <=> LiOCOOCH2CH2OCOOLi + X + X", +# kinetics = SurfaceArrhenius(A=(7.76425e-10,'m^2/(molecule*s)'), n=1.17184, Ea=(224.131,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), +# comment="""Fitted to 50 data points; dA = *|/ 1.05424, dn = +|- 0.00668821, dEa = +|- 0.0464584 kJ/mol"""), +# shortDesc = u"""""", +# longDesc = u"""""", +# metal = "Li", +# facet = "110", +# ) + +entry( + index = 7, + label = "XOCOOX <=> CO2 + OX + X", + kinetics = SurfaceArrhenius(A=(1.10312e+12,'s^-1'), n=0.682037, Ea=(95.3188,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), + comment="""Fitted to 50 data points; dA = *|/ 1.2104, dn = +|- 0.0241775, dEa = +|- 0.167944 kJ/mol"""), + shortDesc = u"""""", + longDesc = u"""""", + metal = "Li", + facet = "110", +) + +entry( + index = 8, + label = "LiNCCH3X + X <=> LiNX + CH3CX", + kinetics = SurfaceArrhenius(A=(7.71978e-11,'m^2/(molecule*s)'), n=1.32625, Ea=(170.986,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), + comment="""Fitted to 50 data points; dA = *|/ 1.03899, dn = +|- 0.00484281, dEa = +|- 0.0336396 kJ/mol"""), + shortDesc = u"""""", + longDesc = u"""""", + metal = "Li", + facet = "110", +) \ No newline at end of file diff --git a/input/kinetics/libraries/LithiumSurfaceAnalogy/dictionary.txt b/input/kinetics/libraries/LithiumSurfaceAnalogy/dictionary.txt new file mode 100644 index 0000000000..d32bf18df8 --- /dev/null +++ b/input/kinetics/libraries/LithiumSurfaceAnalogy/dictionary.txt @@ -0,0 +1,176 @@ + +X +1 X u0 p0 c0 + +NCCH3 +1 N u0 p1 c0 {2,T} +2 C u0 p0 c0 {1,T} {3,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} + +CH3X +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 X u0 p0 c0 {1,S} + +NCX +1 N u0 p1 c0 {2,T} +2 C u0 p0 c0 {1,T} {3,S} +3 X u0 p0 c0 {2,S} + +HX +1 H u0 p0 c0 {2,S} +2 X u0 p0 c0 {1,S} + +CH2CNX +1 C u0 p0 c0 {2,S} {3,S} {4,D} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 C u0 p0 c0 {1,D} {5,D} +5 N u0 p1 c0 {4,D} {6,S} +6 X u0 p0 c0 {5,S} + +LiOCOOCH2CH2X +1 Li u0 p0 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 C u0 p0 c0 {2,S} {4,D} {5,S} +4 O u0 p2 c0 {3,D} +5 O u0 p2 c0 {3,S} {6,S} +6 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {9,S} +12 X u0 p0 c0 {9,S} + +LiOCH2CH2X +1 Li u0 p0 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 X u0 p0 c0 {6,S} + +CO2 +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,D} +3 O u0 p2 c0 {2,D} + +C2H4 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +LiOCOOX +1 Li u0 p0 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 C u0 p0 c0 {2,S} {4,D} {5,S} +4 O u0 p2 c0 {3,D} +5 O u0 p2 c0 {3,S} {6,S} +6 X u0 p0 c0 {5,S} + +LiOX +1 Li u0 p0 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 X u0 p0 c0 {2,S} + +LiOCOOCH2CH2OCOOLi +1 Li u0 p0 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 C u0 p0 c0 {2,S} {4,D} {5,S} +4 O u0 p2 c0 {3,D} +5 O u0 p2 c0 {3,S} {6,S} +6 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {9,S} +12 O u0 p2 c0 {9,S} {13,S} +13 C u0 p0 c0 {12,S} {14,D} {15,S} +14 O u0 p2 c0 {13,D} +15 O u0 p2 c0 {13,S} {16,S} +16 Li u0 p0 c0 {15,S} + +XOCOOX +1 X u0 p0 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 C u0 p0 c0 {2,S} {4,D} {5,S} +4 O u0 p2 c0 {3,D} +5 O u0 p2 c0 {3,S} {6,S} +6 X u0 p0 c0 {5,S} + +OX +1 O u0 p2 c0 {2,D} +2 X u0 p0 c0 {1,D} + +LiNCCH3X +1 Li u0 p0 c0 {2,S} +2 N u0 p1 c0 {1,S} {3,D} +3 C u0 p0 c0 {2,D} {4,S} {5,S} +4 X u0 p0 c0 {3,S} +5 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} + +LiNX +1 Li u0 p0 c0 {2,S} +2 N u0 p1 c0 {1,S} {3,D} +3 X u0 p0 c0 {2,D} + +CH3CX +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 C u0 p0 c0 {1,S} {6,T} +6 X u0 p0 c0 {5,T} + +LiOCOOCH2CH2CH2CH2OCOOLi +1 Li u0 p0 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 C u0 p0 c0 {2,S} {4,D} {5,S} +4 O u0 p2 c0 {3,D} +5 O u0 p2 c0 {3,S} {6,S} +6 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {9,S} +12 C u0 p0 c0 {9,S} {13,S} {14,S} {15,S} +13 H u0 p0 c0 {12,S} +14 H u0 p0 c0 {12,S} +15 C u0 p0 c0 {12,S} {16,S} {17,S} {18,S} +16 H u0 p0 c0 {15,S} +17 H u0 p0 c0 {15,S} +18 O u0 p2 c0 {15,S} {19,S} +19 C u0 p0 c0 {18,S} {20,D} {21,S} +20 O u0 p2 c0 {19,D} +21 O u0 p2 c0 {19,S} {22,S} +22 Li u0 p0 c0 {21,S} + +LiOCOOOCOOLi +1 Li u0 p0 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 C u0 p0 c0 {2,S} {4,D} {5,S} +4 O u0 p2 c0 {3,D} +5 O u0 p2 c0 {3,S} {6,S} +6 O u0 p2 c0 {5,S} {7,S} +7 C u0 p0 c0 {6,S} {8,D} {9,S} +8 O u0 p2 c0 {7,D} +9 O u0 p2 c0 {7,S} {10,S} +10 Li u0 p0 c0 {9,S} + diff --git a/input/kinetics/libraries/LithiumSurfaceAnalogy/reactions.py b/input/kinetics/libraries/LithiumSurfaceAnalogy/reactions.py new file mode 100644 index 0000000000..a19251b9db --- /dev/null +++ b/input/kinetics/libraries/LithiumSurfaceAnalogy/reactions.py @@ -0,0 +1,30 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "LithiumSurfaceAnalogy" +shortDesc = u"" +longDesc = u""" +Analogies to Reactions calculated with BEEF-vdW on Libcc110 with Pynta +""" + +#CFG: O2 is a special case: we need to treat it separately +# reverse of R10 +# entry( +# index = 1, +# label = "LiOCOOCH2CH2X + LiOCOOCH2CH2X <=> LiOCOOCH2CH2CH2CH2OCOOLi + X + X", +# kinetics = SurfaceArrhenius(A=(7.76425e-10,'m^2/(molecule*s)'), n=1.17184, Ea=(224.131,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), +# comment="""Fitted to 50 data points; dA = *|/ 1.05424, dn = +|- 0.00668821, dEa = +|- 0.0464584 kJ/mol"""), +# shortDesc = u"""analogy to LiOCOOCH2CH2X + LiOCOOX <=> LiOCOOCH2CH2OCOOLi + X + X""", +# longDesc = u"""""", +# metal = "Li", +# ) + +# entry( +# index = 2, +# label = "LiOCOOX + LiOCOOX <=> LiOCOOOCOOLi + X + X", +# kinetics = SurfaceArrhenius(A=(7.76425e-10,'m^2/(molecule*s)'), n=1.17184, Ea=(224.131,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), +# comment="""Fitted to 50 data points; dA = *|/ 1.05424, dn = +|- 0.00668821, dEa = +|- 0.0464584 kJ/mol"""), +# shortDesc = u"""analogy to LiOCOOCH2CH2X + LiOCOOX <=> LiOCOOCH2CH2OCOOLi + X + X""", +# longDesc = u"""""", +# metal = "Li", +# ) \ No newline at end of file diff --git a/input/kinetics/libraries/Surface/CPOX_Pt/Deutschmann2006_adjusted/reactions.py b/input/kinetics/libraries/Surface/CPOX_Pt/Deutschmann2006_adjusted/reactions.py index fcb283e5f3..8dcb3fe7db 100644 --- a/input/kinetics/libraries/Surface/CPOX_Pt/Deutschmann2006_adjusted/reactions.py +++ b/input/kinetics/libraries/Surface/CPOX_Pt/Deutschmann2006_adjusted/reactions.py @@ -33,20 +33,20 @@ #CFG: O2 is a special case: we need to treat it separately # reverse of R10 -# entry( -# index = 2, -# label = "O2 + Pt + Pt <=> OX + OX", -# kinetics = SurfaceArrhenius( -# A=(1.89E21, 'cm^5/(mol^2*s)'), -# n = -0.5, -# Ea=(0.0, 'J/mol'), -# Tmin = (200, 'K'), -# Tmax = (3000, 'K'), -# ), -# shortDesc = u"""Default""", -# longDesc = u"""R2""", -# metal = "Pt", -# ) +entry( + index = 2, + label = "O2 + Pt + Pt <=> OX + OX", + kinetics = SurfaceArrhenius( + A=(1.89E21, 'cm^5/(mol^2*s)'), + n = -0.5, + Ea=(0.0, 'J/mol'), + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + ), + shortDesc = u"""Default""", + longDesc = u"""R2""", + metal = "Pt", +) # reverse of R34 # entry( @@ -163,22 +163,22 @@ # ) #endothermic - reverse of R2 -entry( - index = 10, - label = "OX + OX <=> Pt + Pt + O2", - kinetics = SurfaceArrhenius( - A=(3.7E17, 'm^2/(mol*s)'), - n = 0, - Ea=(278700.0, 'J/mol'), - Tmin = (200, 'K'), - Tmax = (3000, 'K'), - coverage_dependence = {'OX': {'a': 0.0, 'm': 0.0, 'E': (-188280, 'J/mol')}}, - ), - shortDesc = u"""Default""", - longDesc = u"""R10. Ea raised from 235.5 to 278.7 kJ/mol to match - endothermicity of reaction.""", - metal = "Pt", -) +# entry( +# index = 10, +# label = "OX + OX <=> Pt + Pt + O2", +# kinetics = SurfaceArrhenius( +# A=(3.7E17, 'm^2/(mol*s)'), +# n = 0, +# Ea=(278700.0, 'J/mol'), +# Tmin = (200, 'K'), +# Tmax = (3000, 'K'), +# coverage_dependence = {'OX': {'a': 0.0, 'm': 0.0, 'E': (-188280, 'J/mol')}}, +# ), +# shortDesc = u"""Default""", +# longDesc = u"""R10. Ea raised from 235.5 to 278.7 kJ/mol to match +# endothermicity of reaction.""", +# metal = "Pt", +# ) #endothermic - reverse of R6 #entry( diff --git a/input/quantum_corrections/data.py b/input/quantum_corrections/data.py index 5ba8dedf64..76eabdf529 100644 --- a/input/quantum_corrections/data.py +++ b/input/quantum_corrections/data.py @@ -85,17 +85,17 @@ 'Br': -2573.9713149056824 }, - - "LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem')": { - 'H': -0.49991749801833063, - 'C': -37.84993993601866, - 'N': -54.58750889521559, - 'O': -75.07402423801669, - 'F': -99.7392410428872, - 'S': -398.10051734579775, - 'Cl': -460.1341841971797, - 'Br': -2574.175384284091 - }, + "LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem')": { + 'H': -0.5001397277378, + 'Li': -7.482264859588833, + 'C': -37.849207861695604, + 'N': -54.58737555340391, + 'O': -75.0739353419489, + 'F': -99.7384267078528, + 'S': -398.10042820334996, + 'Cl': -460.1341580195541, + 'Br': -2574.175339575547 + }, "LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem')": { 'H': -0.49516021903680546, @@ -169,14 +169,16 @@ }, # We are assuming that SOC is included in the Bond Energy Corrections - "LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')": { - 'H': -0.50000836574607, - 'C': -37.784271457731904, - 'N': -54.523156256858144, - 'O': -74.99320041804718, - 'F': -99.6511861642652, - 'S': -397.6625539051389, - 'Cl': -459.68886861844055 + + "LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')": { + 'H': -0.5000661101027939, + 'Li': -7.432035855815204, + 'C': -37.78408124102734, + 'N': -54.52312161024411, + 'O': -74.99317732030451, + 'F': -99.6509822474291, + 'S': -397.66253080739585, + 'Cl': -459.68886182498704 }, "LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')": { @@ -415,45 +417,49 @@ }, "CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro'))": { - 'C#C': -0.7940736288861328, - 'C#N': -0.2736082180869344, - 'C#O': 1.215648303725274, - 'C-C': -0.006153161261658441, - 'C-Cl': 0.7595723077901367, - 'C-F': 0.4815204101380463, - 'C-H': 0.010156098370800108, - 'C-N': 0.10438905540134882, - 'C-O': 0.09987252247930076, - 'C-S': 0.4090396417072708, - 'C=C': -0.32837634513571645, - 'C=N': -0.6872690836499937, - 'C=O': -0.011879042720396643, - 'C=S': -0.45740929709171363, - 'Cl-Cl': -0.014451326911147977, - 'Cl-F': 0.6479093120532244, - 'Cl-H': 0.37650914650193457, - 'Cl-N': 0.5872703379266317, - 'Cl-O': 0.5095510277409292, - 'Cl-S': 0.646585596795355, - 'F-F': -0.7037812030852666, - 'F-H': 0.13879622147405257, - 'F-O': -0.5823379151756342, - 'F-S': 0.9474443582208304, - 'H-H': -0.00879296155638677, - 'H-N': -0.3973581320058072, - 'H-O': -0.05082328074118156, - 'H-S': 0.9006352849672502, - 'N#N': 0.6426432154389473, - 'N-N': 1.0261474051290596, - 'N-O': -0.03642922490749102, - 'N=N': 0.1708502331465831, - 'N=O': -0.8042125954300557, - 'O-O': -0.7325577965540944, - 'O-S': -0.18825122982916948, - 'O=O': -2.7021030234346695, - 'O=S': 0.9232025676598207, - 'S-S': 0.14102013117456597, - 'S=S': -0.9855656265939845 + 'C#C': -0.6052322399541471, + 'C#N': -0.15387478974073196, + 'C#O': 1.3495267208804052, + 'C-C': 0.0536069722196344, + 'C-Cl': 0.8003585331756565, + 'C-F': 0.6450072319405792, + 'C-H': 0.009207395529492197, + 'C-N': 0.14113561229529775, + 'C-O': 0.13445986952984515, + 'C-S': 0.4617578885921628, + 'C=C': -0.20352961181824927, + 'C=N': -0.6143240157297127, + 'C=O': 0.09617928664596621, + 'C=S': -0.3816560177733447, + 'Cl-Cl': -0.00253352582685919, + 'Cl-F': 0.7823482937445014, + 'Cl-H': 0.34453790060322476, + 'Cl-Li': -1.8329420878329543, + 'Cl-N': 0.6037290966552381, + 'Cl-O': 0.5265973718675435, + 'Cl-S': 0.6695356031601962, + 'F-F': -0.44673024235798603, + 'F-H': 0.2305208370518841, + 'F-Li': -0.5165640576012862, + 'F-O': -0.44179380938801077, + 'F-S': 1.0855497641398035, + 'H-H': -0.081263220359609, + 'H-Li': 0.6502401162885221, + 'H-N': -0.42298050745494764, + 'H-O': -0.07782240463411677, + 'H-S': 0.8608674008433789, + 'Li-O': 1.6785386020011377, + 'N#N': 0.6821543632646103, + 'N-N': 1.0468810523760115, + 'N-O': -0.01604914203827325, + 'N=N': 0.20059924756816266, + 'N=O': -0.7728086334241352, + 'O-O': -0.713524957040516, + 'O-S': -0.16565416773509592, + 'O=O': -2.6741735681028196, + 'O=S': 0.9395438684125166, + 'S-S': 0.162448613434227, + 'S=S': -0.9512223213246404 }, "LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem')": { @@ -505,51 +511,56 @@ }, "LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem')": { - 'Br-Br': 2.849979178650586, - 'Br-C': 0.7381762723415655, - 'Br-Cl': 1.4764289266543953, - 'Br-F': 2.7336108440861704, - 'Br-H': 2.621866526877559, - 'Br-O': -2.5532834764130006, - 'C#C': -7.92496166307853, - 'C#N': -3.864663093893819, - 'C#O': -7.484067031104203, - 'C-C': -1.0817871087375186, - 'C-Cl': -0.5732704243120552, - 'C-F': 1.3719540592946495, - 'C-H': 0.07704003746021679, - 'C-N': 0.5919032459443995, - 'C-O': -1.2626115105817743, - 'C-S': -1.2805399168193157, - 'C=C': -3.890848609981227, - 'C=N': -1.5036825315665, - 'C=O': -2.9505302757552596, - 'C=S': -3.7136643912288623, - 'Cl-Cl': 0.136962629607007, - 'Cl-F': 1.043801519750975, - 'Cl-H': 0.3209061926667829, - 'Cl-N': 1.254243872961764, - 'Cl-O': -1.2050377287736824, - 'Cl-S': -0.353190509282856, - 'F-F': 1.2363169265407195, - 'F-H': -1.4703521420571022, - 'F-O': -0.008583994665357622, - 'F-S': 0.3093056813192921, - 'H-H': 0.16749830148486178, - 'H-N': 0.7806156486742294, - 'H-O': -1.2446586747155781, - 'H-S': 1.186472823080999, - 'N#N': -0.15105524935670453, - 'N-N': 3.437416216021716, - 'N-O': 1.4467328418363092, - 'N=N': 2.786466016509395, - 'N=O': -2.389849264267907, - 'O-O': -2.27124059610634, - 'O-S': -2.6554640707366945, - 'O=O': -9.840434624890442, - 'O=S': -3.470457647257026, - 'S-S': -1.3273180651577856, - 'S=S': -6.864453512935457 + 'Br-Br': 2.9096550001009387, + 'Br-C': 0.8592675618680481, + 'Br-Cl': 1.5245547247675681, + 'Br-F': 3.2753126511073614, + 'Br-H': 2.5103220886226527, + 'Br-Li': -0.24864220550449545, + 'Br-O': -2.4773827783798494, + 'C#C': -7.209816866513801, + 'C#N': -3.41586298496878, + 'C#O': -6.968883330091153, + 'C-C': -0.8614444056543851, + 'C-Cl': -0.4300580843039949, + 'C-F': 2.0073382869923986, + 'C-H': 0.06390034559469764, + 'C-N': 0.7211533088501223, + 'C-O': -1.127662006119026, + 'C-S': -1.1399340018264383, + 'C=C': -3.4156861132340812, + 'C=N': -1.2159947655771626, + 'C=O': -2.5907797037676747, + 'C=S': -3.4172075923548597, + 'Cl-Cl': 0.17317103692834623, + 'Cl-F': 1.5734240871261331, + 'Cl-H': 0.1978643145902481, + 'Cl-Li': -1.6804964132635547, + 'Cl-N': 1.2966633915434702, + 'Cl-O': -1.1545623719240512, + 'Cl-S': -0.30657093499876886, + 'F-F': 2.2594507091911638, + 'F-H': -1.098802512956567, + 'F-Li': -2.3520336052391286, + 'F-O': 0.5400384963164105, + 'F-S': 0.837384749922677, + 'H-H': -0.11140420252333533, + 'H-Li': 2.461514503984155, + 'H-N': 0.6751248289070925, + 'H-O': -1.351533263911874, + 'H-S': 1.064498746853017, + 'Li-O': -1.0621192338158574, + 'N#N': 0.0006168934286477442, + 'N-N': 3.4988148996339716, + 'N-O': 1.5083826373443872, + 'N=N': 2.8995898321093474, + 'N=O': -2.2759867428693505, + 'O-O': -2.209094717623766, + 'O-S': -2.60551578164064, + 'O=O': -9.731758580261866, + 'O=S': -3.4037402216090893, + 'S-S': -1.2638880218262833, + 'S=S': -6.7564087231007335 }, # 'S-H', 'C-S', 'C=S', 'S-S', 'O-S', 'O=S', 'O=S=O' taken from http://hdl.handle.net/1721.1/98155 (both for @@ -661,33 +672,36 @@ "CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro'))": { 'atom_corr': { - 'C': -0.5464261912627, - 'Cl': -0.3331232529849068, - 'F': 0.09684535337591452, - 'H': 0.3093277751661718, - 'N': 0.4773300729311916, - 'O': 0.6949720732175282, - 'S': -0.9142689727759676 + 'C': -0.7059127633130033, + 'Cl': -0.4412553546530635, + 'F': -0.002510094879332254, + 'H': 0.35507379761925006, + 'Li': -0.1285953414578932, + 'N': 0.45492718529230375, + 'O': 0.6757801017116493, + 'S': -0.9335098653436272 }, 'bond_corr_length': { - 'C': 64.67678783352589, - 'Cl': 6.316147607205602, - 'F': 2.9969902462203326e-14, - 'H': 1.8496519952345347e-16, - 'N': 9.624991083595463, - 'O': 1.0824291132601096e-15, - 'S': 735.661291892654 + 'C': 65.89532694057708, + 'Cl': 86.27549689556297, + 'F': 0.008147789017638173, + 'H': 3.0759592151160073e-16, + 'Li': 9999.999979111139, + 'N': 10.050447422491478, + 'O': 1.7712952400332133e-33, + 'S': 740.7284738497274 }, 'bond_corr_neighbor': { - 'C': -0.024587039354705877, - 'Cl': -0.03540309101545116, - 'F': -0.016933453385969043, - 'H': 0.046660614206200754, - 'N': -0.0053021340471547, - 'O': -0.01078514461511072, - 'S': -0.13988268641251655 + 'C': -0.023676044109272903, + 'Cl': -0.1025425494599633, + 'F': -0.026776613639702913, + 'H': 0.04473837478388635, + 'Li': -0.9999999999999999, + 'N': -0.006257902851113856, + 'O': -0.007832846835410459, + 'S': -0.14366595096833745 }, - 'mol_corr': 0.30287826305208276 + 'mol_corr': 0.30535615549926326 }, "LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem')": { @@ -726,36 +740,39 @@ "LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem')": { 'atom_corr': { - 'Br': -4.236702026546933, - 'C': 0.2049164817767285, - 'Cl': -2.5370579912419085, - 'F': -4.390697891358869, - 'H': -2.062847444255194, + 'Br': -4.272023122590651, + 'C': -0.2283098337649838, + 'Cl': -2.622846262101914, + 'F': -4.852426492989461, + 'H': -1.895132476378415, + 'Li': -3.9602144531097183, 'N': -4.999999999999999, - 'O': -2.485820286098204, - 'S': -2.3806435571125646 + 'O': -2.511626034905947, + 'S': -2.386102572654234 }, 'bond_corr_length': { - 'Br': 2886.4449179333255, - 'C': 0.05644392159534064, - 'Cl': 257.3272543651555, - 'F': 136.75193570503143, - 'H': 1.0783080754563377, - 'N': 4.0393833100316303e-35, - 'O': 120.00409931223447, - 'S': 301.39625436311553 + 'Br': 2907.6693916680692, + 'C': 0.06374452176950245, + 'Cl': 409.14611186371184, + 'F': 150.33228709052406, + 'H': 1.0155296302610919, + 'Li': 3795.1799834378517, + 'N': 1.6273725731466327e-22, + 'O': 115.26950339274484, + 'S': 306.6716982852395 }, 'bond_corr_neighbor': { - 'Br': 0.27904803369228603, - 'C': -0.09439333163743208, - 'Cl': 0.17830274429860773, - 'F': 0.14749707198083395, - 'H': -0.1790691880962216, - 'N': -0.3694958066667204, - 'O': -0.07383806558254727, - 'S': -0.13458257713999408 + 'Br': 0.29779690336751835, + 'C': -0.09343211245358056, + 'Cl': 0.2052633300034399, + 'F': 0.12789771316427914, + 'H': -0.18262775903574152, + 'Li': -0.9999999999999999, + 'N': -0.37081110362544867, + 'O': -0.0699218095612538, + 'S': -0.13758321282336955 }, - 'mol_corr': -3.782190737782739 + 'mol_corr': -3.736453661495259 }, } diff --git a/input/reference_sets/main/(E)-Diazene.yml b/input/reference_sets/main/(E)-Diazene.yml index 21af784a7f..19605aedcd 100644 --- a/input/reference_sets/main/(E)-Diazene.yml +++ b/input/reference_sets/main/(E)-Diazene.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 48.479753141609 + value: 48.50735900142238 class: ThermoData xyz_dict: coords: @@ -45,7 +45,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 48.14528957063687 + value: 48.39031338389712 class: ThermoData xyz_dict: coords: @@ -79,7 +79,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 39.06896480058277 + value: 39.07021459240232 class: ThermoData xyz_dict: coords: @@ -147,7 +147,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 45.15878198432827 + value: 45.26902726885248 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/(Methylamino)methyl.yml b/input/reference_sets/main/(Methylamino)methyl.yml index dca5c2c8b4..9e7578459c 100644 --- a/input/reference_sets/main/(Methylamino)methyl.yml +++ b/input/reference_sets/main/(Methylamino)methyl.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 37.077057854121264 + value: 37.009912942767215 class: ThermoData xyz_dict: coords: @@ -76,7 +76,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 36.36331480188426 + value: 37.01430367667037 class: ThermoData xyz_dict: coords: @@ -135,7 +135,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 38.40366419739117 + value: 38.424236441653534 class: ThermoData xyz_dict: coords: @@ -253,7 +253,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 33.4348590737371 + value: 33.24577985511759 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/(Methylthio)cyclopentane.yml b/input/reference_sets/main/(Methylthio)cyclopentane.yml index 3375877a10..40b1140d9e 100644 --- a/input/reference_sets/main/(Methylthio)cyclopentane.yml +++ b/input/reference_sets/main/(Methylthio)cyclopentane.yml @@ -26,7 +26,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -16.495820932589332 + value: -16.849797638973225 class: ThermoData xyz_dict: coords: @@ -135,7 +135,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -16.717858220491976 + value: -15.316053778413469 class: ThermoData xyz_dict: coords: @@ -244,7 +244,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 28.626736761989527 + value: 28.678697947471527 class: ThermoData xyz_dict: coords: @@ -462,7 +462,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -8.28893095596843 + value: -9.485383701565482 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/(Methylthio)ethane.yml b/input/reference_sets/main/(Methylthio)ethane.yml index cdf374c40a..d21cb29246 100644 --- a/input/reference_sets/main/(Methylthio)ethane.yml +++ b/input/reference_sets/main/(Methylthio)ethane.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -15.842128193613782 + value: -15.95931830749007 class: ThermoData xyz_dict: coords: @@ -93,7 +93,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -15.549301372017155 + value: -14.68739359808327 class: ThermoData xyz_dict: coords: @@ -167,7 +167,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -0.06939965552106969 + value: -0.03876908767403879 class: ThermoData xyz_dict: coords: @@ -315,7 +315,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -13.122639683232586 + value: -13.475391333495283 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/(R)-(-)-2-Butanol.yml b/input/reference_sets/main/(R)-(-)-2-Butanol.yml index 3ce9d41976..269100ec6a 100644 --- a/input/reference_sets/main/(R)-(-)-2-Butanol.yml +++ b/input/reference_sets/main/(R)-(-)-2-Butanol.yml @@ -22,7 +22,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -70.41962199444518 + value: -70.59512613662581 class: ThermoData xyz_dict: coords: @@ -111,7 +111,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -71.14998239602224 + value: -70.02525847120039 class: ThermoData xyz_dict: coords: @@ -200,7 +200,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -43.882573244447734 + value: -43.84215125983354 class: ThermoData xyz_dict: coords: @@ -378,7 +378,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -65.03056600830972 + value: -65.57503610313861 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/(Z)-2-Pentene.yml b/input/reference_sets/main/(Z)-2-Pentene.yml index 3c7355e7ab..4e0f93cb33 100644 --- a/input/reference_sets/main/(Z)-2-Pentene.yml +++ b/input/reference_sets/main/(Z)-2-Pentene.yml @@ -22,7 +22,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -5.778208583786122 + value: -6.05560776532249 class: ThermoData xyz_dict: coords: @@ -111,7 +111,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -6.5563830352725665 + value: -5.4238033769497305 class: ThermoData xyz_dict: coords: @@ -200,7 +200,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 24.419949124682425 + value: 24.456896995210336 class: ThermoData xyz_dict: coords: @@ -378,7 +378,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -0.22450483732154158 + value: -1.1695814712147294 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1-(Methylthio)butane.yml b/input/reference_sets/main/1-(Methylthio)butane.yml index 5770141275..9e6085e4c4 100644 --- a/input/reference_sets/main/1-(Methylthio)butane.yml +++ b/input/reference_sets/main/1-(Methylthio)butane.yml @@ -25,7 +25,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -26.203310994754386 + value: -26.434434027009253 class: ThermoData xyz_dict: coords: @@ -129,7 +129,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -26.20954657187774 + value: -24.879196591279353 class: ThermoData xyz_dict: coords: @@ -233,7 +233,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 2.256397309234609 + value: 2.304713435671284 class: ThermoData xyz_dict: coords: @@ -441,7 +441,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -21.537307860859332 + value: -22.27108162090455 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1-Butanethiol.yml b/input/reference_sets/main/1-Butanethiol.yml index 9239734921..cd90db0ba6 100644 --- a/input/reference_sets/main/1-Butanethiol.yml +++ b/input/reference_sets/main/1-Butanethiol.yml @@ -22,7 +22,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -22.743042526164093 + value: -22.91754625746175 class: ThermoData xyz_dict: coords: @@ -111,7 +111,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -22.64897702379266 + value: -21.559813087574213 class: ThermoData xyz_dict: coords: @@ -200,7 +200,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 1.0388857476747673 + value: 1.0779145552093061 class: ThermoData xyz_dict: coords: @@ -378,7 +378,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -19.145780078467748 + value: -19.689312135340895 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1-Butene.yml b/input/reference_sets/main/1-Butene.yml index 275c74a24b..1d19e2b72e 100644 --- a/input/reference_sets/main/1-Butene.yml +++ b/input/reference_sets/main/1-Butene.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 0.5007216646516718 + value: 0.2803367560306485 class: ThermoData xyz_dict: coords: @@ -93,7 +93,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -0.11445109270768154 + value: 0.7862697478099777 class: ThermoData xyz_dict: coords: @@ -167,7 +167,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 24.77669407399796 + value: 24.805738631354473 class: ThermoData xyz_dict: coords: @@ -315,7 +315,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 5.471213365466294 + value: 4.716624846257518 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1-Butyne.yml b/input/reference_sets/main/1-Butyne.yml index 73e989006d..bb0771f578 100644 --- a/input/reference_sets/main/1-Butyne.yml +++ b/input/reference_sets/main/1-Butyne.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 40.71869552748857 + value: 40.42846700075887 class: ThermoData xyz_dict: coords: @@ -81,7 +81,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 39.89361097080379 + value: 40.58986934372455 class: ThermoData xyz_dict: coords: @@ -145,7 +145,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 73.21221879612494 + value: 73.23924872183542 class: ThermoData xyz_dict: coords: @@ -273,7 +273,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 48.93001879785262 + value: 47.89903892723148 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1-Hydroxyethyl.yml b/input/reference_sets/main/1-Hydroxyethyl.yml index 9651d1de48..f3312915a4 100644 --- a/input/reference_sets/main/1-Hydroxyethyl.yml +++ b/input/reference_sets/main/1-Hydroxyethyl.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -13.192979381992512 + value: -13.28657501446801 class: ThermoData xyz_dict: coords: @@ -70,7 +70,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -13.715879135013065 + value: -13.17004624249362 class: ThermoData xyz_dict: coords: @@ -124,7 +124,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -0.056404004710740356 + value: -0.03791092689771976 class: ThermoData xyz_dict: coords: @@ -232,7 +232,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -11.500178486629933 + value: -11.798846349770198 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml b/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml index dfd8e7ec7f..521244007f 100644 --- a/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml +++ b/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml @@ -20,7 +20,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 25.897442046843505 + value: 25.492731508030825 class: ThermoData xyz_dict: coords: @@ -99,7 +99,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 24.520244558156968 + value: 25.430497845203305 class: ThermoData xyz_dict: coords: @@ -178,7 +178,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 63.88086264278401 + value: 63.917179740129406 class: ThermoData xyz_dict: coords: @@ -336,7 +336,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 31.27818866421542 + value: 29.83404143707301 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1-Methylcyclopentene.yml b/input/reference_sets/main/1-Methylcyclopentene.yml index 68906d385c..05775421e8 100644 --- a/input/reference_sets/main/1-Methylcyclopentene.yml +++ b/input/reference_sets/main/1-Methylcyclopentene.yml @@ -23,7 +23,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -0.47278406983149707 + value: -0.8740733002304631 class: ThermoData xyz_dict: coords: @@ -117,7 +117,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -1.48143228450449 + value: -0.2854291300049988 class: ThermoData xyz_dict: coords: @@ -211,7 +211,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 46.30920523752908 + value: 46.35093356207973 class: ThermoData xyz_dict: coords: @@ -399,7 +399,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 7.833515473144659 + value: 6.4244821506432 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1-Methylethenyl.yml b/input/reference_sets/main/1-Methylethenyl.yml index 51c94a6315..504ed8ba23 100644 --- a/input/reference_sets/main/1-Methylethenyl.yml +++ b/input/reference_sets/main/1-Methylethenyl.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 60.80726253670964 + value: 60.61022925920537 class: ThermoData xyz_dict: coords: @@ -70,7 +70,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 60.32135119636197 + value: 60.863573847001874 class: ThermoData xyz_dict: coords: @@ -124,7 +124,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 78.36611286444419 + value: 78.38355018363771 class: ThermoData xyz_dict: coords: @@ -232,7 +232,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 64.01152221319441 + value: 63.312122308823504 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1-Pentanethiol.yml b/input/reference_sets/main/1-Pentanethiol.yml index 2187eb87b6..a25a851c99 100644 --- a/input/reference_sets/main/1-Pentanethiol.yml +++ b/input/reference_sets/main/1-Pentanethiol.yml @@ -25,7 +25,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -27.953234007263358 + value: -28.183830748611268 class: ThermoData xyz_dict: coords: @@ -129,7 +129,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -28.014666044630545 + value: -26.692086252744524 class: ThermoData xyz_dict: coords: @@ -233,7 +233,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 2.4876574293618066 + value: 2.535212056312761 class: ThermoData xyz_dict: coords: @@ -441,7 +441,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -23.32157010227325 + value: -24.054829060463206 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1-Pentanol.yml b/input/reference_sets/main/1-Pentanol.yml index 80c0810293..93e826135c 100644 --- a/input/reference_sets/main/1-Pentanol.yml +++ b/input/reference_sets/main/1-Pentanol.yml @@ -25,7 +25,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -71.22839550681374 + value: -71.45772062830044 class: ThermoData xyz_dict: coords: @@ -129,7 +129,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -72.12466536181952 + value: -70.75411927382349 class: ThermoData xyz_dict: coords: @@ -233,7 +233,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -38.333117062433985 + value: -38.287220138156464 class: ThermoData xyz_dict: coords: @@ -441,7 +441,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -65.12698883007981 + value: -65.85883985101893 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1-Propanethiol.yml b/input/reference_sets/main/1-Propanethiol.yml index 018b1f4b19..345835575f 100644 --- a/input/reference_sets/main/1-Propanethiol.yml +++ b/input/reference_sets/main/1-Propanethiol.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -17.580765180500926 + value: -17.698443579649076 class: ThermoData xyz_dict: coords: @@ -93,7 +93,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -17.346058066611302 + value: -16.490990061226967 class: ThermoData xyz_dict: coords: @@ -167,7 +167,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -0.4531706105212642 + value: -0.42262322105174216 class: ThermoData xyz_dict: coords: @@ -315,7 +315,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -15.019194817050463 + value: -15.372450169275107 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1-Propanol.yml b/input/reference_sets/main/1-Propanol.yml index a671617a3e..5b9349d3f8 100644 --- a/input/reference_sets/main/1-Propanol.yml +++ b/input/reference_sets/main/1-Propanol.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -61.0955916540017 + value: -61.21058613992877 class: ThermoData xyz_dict: coords: @@ -93,7 +93,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -61.66774765107335 + value: -60.76694080883904 class: ThermoData xyz_dict: coords: @@ -167,7 +167,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -41.2175354074885 + value: -41.189328922974866 class: ThermoData xyz_dict: coords: @@ -315,7 +315,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -56.91063409835868 + value: -57.2611138496627 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1-Propenyl.yml b/input/reference_sets/main/1-Propenyl.yml index be372af4a3..c825b5c831 100644 --- a/input/reference_sets/main/1-Propenyl.yml +++ b/input/reference_sets/main/1-Propenyl.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 64.21445410129517 + value: 64.01664329120273 class: ThermoData xyz_dict: coords: @@ -70,7 +70,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 63.785610475265656 + value: 64.32850938232897 class: ThermoData xyz_dict: coords: @@ -124,7 +124,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 83.17771021929298 + value: 83.19585526168238 class: ThermoData xyz_dict: coords: @@ -232,7 +232,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 68.43187469209089 + value: 67.73367376768944 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1-Propynyl anion.yml b/input/reference_sets/main/1-Propynyl anion.yml index 9d84549976..eec07fbdaa 100644 --- a/input/reference_sets/main/1-Propynyl anion.yml +++ b/input/reference_sets/main/1-Propynyl anion.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 63.16308617231471 + value: 62.90057920738634 class: ThermoData xyz_dict: coords: @@ -57,7 +57,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 62.14222601338201 + value: 62.50034736843345 class: ThermoData xyz_dict: coords: @@ -101,7 +101,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 103.36467330532449 + value: 103.37615615108767 class: ThermoData xyz_dict: coords: @@ -189,7 +189,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 73.64105145257163 + value: 72.66817719503584 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1-Propynyl.yml b/input/reference_sets/main/1-Propynyl.yml index 7a3cc49b88..34b15a7e95 100644 --- a/input/reference_sets/main/1-Propynyl.yml +++ b/input/reference_sets/main/1-Propynyl.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 150.34083144317674 + value: 150.3514493010057 class: ThermoData xyz_dict: coords: @@ -102,7 +102,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 134.51419244069913 + value: 133.56091266510353 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/11-Dichloroethane.yml b/input/reference_sets/main/11-Dichloroethane.yml index 6b9bb15918..eea31addc7 100644 --- a/input/reference_sets/main/11-Dichloroethane.yml +++ b/input/reference_sets/main/11-Dichloroethane.yml @@ -15,7 +15,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -33.8070682895516 + value: -33.93634799803672 class: ThermoData xyz_dict: coords: @@ -69,7 +69,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -33.431102760065095 + value: -32.96460858132622 class: ThermoData xyz_dict: coords: @@ -123,7 +123,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -23.028579263058027 + value: -23.004478967408595 class: ThermoData xyz_dict: coords: @@ -231,7 +231,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.54555693123488 + value: -30.96625508293847 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/11-Dichloroethene.yml b/input/reference_sets/main/11-Dichloroethene.yml index bee89a3379..49130dbb96 100644 --- a/input/reference_sets/main/11-Dichloroethene.yml +++ b/input/reference_sets/main/11-Dichloroethene.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -0.5806209802598248 + value: -0.7785209495141028 class: ThermoData xyz_dict: coords: @@ -57,7 +57,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 0.08753203436541093 + value: 0.3565627288335553 class: ThermoData xyz_dict: coords: @@ -101,7 +101,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 16.921286494671936 + value: 16.94255115201551 class: ThermoData xyz_dict: coords: @@ -189,7 +189,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 5.422800899717334 + value: 4.727151148945648 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/11-Difluoroethane.yml b/input/reference_sets/main/11-Difluoroethane.yml index 7e0f8bf279..c481b58ed2 100644 --- a/input/reference_sets/main/11-Difluoroethane.yml +++ b/input/reference_sets/main/11-Difluoroethane.yml @@ -15,7 +15,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -121.17228340094552 + value: -121.54511407630321 class: ThermoData xyz_dict: coords: @@ -69,7 +69,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -121.62917958536735 + value: -121.13323314171707 class: ThermoData xyz_dict: coords: @@ -123,7 +123,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -109.16933668993495 + value: -109.14907431006236 class: ThermoData xyz_dict: coords: @@ -231,7 +231,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -121.86422318066833 + value: -123.2702647831943 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/11-Difluoroethene.yml b/input/reference_sets/main/11-Difluoroethene.yml index 665199402d..0352056ce6 100644 --- a/input/reference_sets/main/11-Difluoroethene.yml +++ b/input/reference_sets/main/11-Difluoroethene.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -84.06762392693206 + value: -84.50931137124712 class: ThermoData xyz_dict: coords: @@ -57,7 +57,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -84.47700569449248 + value: -84.17918130022937 class: ThermoData xyz_dict: coords: @@ -101,7 +101,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -68.86370296868436 + value: -68.8459685770634 class: ThermoData xyz_dict: coords: @@ -189,7 +189,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -83.48395895114238 + value: -85.1651969624384 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/11-Dimethoxyethane.yml b/input/reference_sets/main/11-Dimethoxyethane.yml index 51c5b93170..491b9457a4 100644 --- a/input/reference_sets/main/11-Dimethoxyethane.yml +++ b/input/reference_sets/main/11-Dimethoxyethane.yml @@ -23,7 +23,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -92.83207987906168 + value: -93.02368286098313 class: ThermoData xyz_dict: coords: @@ -117,7 +117,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -93.58183870251412 + value: -92.42127742736709 class: ThermoData xyz_dict: coords: @@ -211,7 +211,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -70.74332223838081 + value: -70.701141692297 class: ThermoData xyz_dict: coords: @@ -399,7 +399,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -86.53627155919742 + value: -87.13789463638835 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/111-Trichloroethane.yml b/input/reference_sets/main/111-Trichloroethane.yml index 46b4c13653..31403b7eaf 100644 --- a/input/reference_sets/main/111-Trichloroethane.yml +++ b/input/reference_sets/main/111-Trichloroethane.yml @@ -15,7 +15,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -36.707458594107614 + value: -36.88601569239551 class: ThermoData xyz_dict: coords: @@ -69,7 +69,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -35.88830742154718 + value: -35.514524786276404 class: ThermoData xyz_dict: coords: @@ -123,7 +123,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -22.141001234448968 + value: -22.109123151437597 class: ThermoData xyz_dict: coords: @@ -231,7 +231,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.79369886678459 + value: -31.37894232600425 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/12-Butadiene.yml b/input/reference_sets/main/12-Butadiene.yml index 193a5a98de..c6c156a3a6 100644 --- a/input/reference_sets/main/12-Butadiene.yml +++ b/input/reference_sets/main/12-Butadiene.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 39.58204780796051 + value: 39.29308019244452 class: ThermoData xyz_dict: coords: @@ -81,7 +81,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 38.89274914473626 + value: 39.5841233788719 class: ThermoData xyz_dict: coords: @@ -145,7 +145,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 67.36746880629079 + value: 67.3927406026448 class: ThermoData xyz_dict: coords: @@ -273,7 +273,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 45.80378908032145 + value: 44.77424549161164 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/12-Butanediamine.yml b/input/reference_sets/main/12-Butanediamine.yml index 9c3edab99a..5ddc89d62d 100644 --- a/input/reference_sets/main/12-Butanediamine.yml +++ b/input/reference_sets/main/12-Butanediamine.yml @@ -25,7 +25,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -16.668299047931846 + value: -16.812333069823598 class: ThermoData xyz_dict: coords: @@ -129,7 +129,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -18.112116137398548 + value: -16.733325219392 class: ThermoData xyz_dict: coords: @@ -233,7 +233,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -1.3157163262478553 + value: -1.2656860442121627 class: ThermoData xyz_dict: coords: @@ -441,7 +441,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -18.70684183819545 + value: -19.09563024069604 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/12-Diaminopropane.yml b/input/reference_sets/main/12-Diaminopropane.yml index 31d7fdd451..09c28fc833 100644 --- a/input/reference_sets/main/12-Diaminopropane.yml +++ b/input/reference_sets/main/12-Diaminopropane.yml @@ -22,7 +22,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -12.34534748743294 + value: -12.432389488743553 class: ThermoData xyz_dict: coords: @@ -111,7 +111,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -13.626220986374639 + value: -12.480285737632109 class: ThermoData xyz_dict: coords: @@ -200,7 +200,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -1.6456109854772283 + value: -1.6043655212394825 class: ThermoData xyz_dict: coords: @@ -378,7 +378,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -15.068632822518756 + value: -15.267151506511478 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/12-Dichloroethane.yml b/input/reference_sets/main/12-Dichloroethane.yml index 77885e1dee..d8f0850a62 100644 --- a/input/reference_sets/main/12-Dichloroethane.yml +++ b/input/reference_sets/main/12-Dichloroethane.yml @@ -15,7 +15,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -33.73119988578941 + value: -33.85638153090549 class: ThermoData xyz_dict: coords: @@ -69,7 +69,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -33.43524717558213 + value: -32.95771189884992 class: ThermoData xyz_dict: coords: @@ -123,7 +123,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -23.64998723132978 + value: -23.629430457852866 class: ThermoData xyz_dict: coords: @@ -231,7 +231,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -31.02773774436768 + value: -31.44414982962352 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/12-Difluoroacetylene.yml b/input/reference_sets/main/12-Difluoroacetylene.yml index 94d61a1e7f..d78ce4b312 100644 --- a/input/reference_sets/main/12-Difluoroacetylene.yml +++ b/input/reference_sets/main/12-Difluoroacetylene.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 0.9555545638061967 + value: 0.4466655936404142 class: ThermoData xyz_dict: coords: @@ -45,7 +45,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 0.30037274816144605 + value: 0.3977092622405732 class: ThermoData xyz_dict: coords: @@ -79,7 +79,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 21.544825927460643 + value: 21.556225365792415 class: ThermoData xyz_dict: coords: @@ -147,7 +147,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 3.2899896069610906 + value: 1.335086631154355 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/12-Difluoroethane.yml b/input/reference_sets/main/12-Difluoroethane.yml index 035c843e98..1b68f29b16 100644 --- a/input/reference_sets/main/12-Difluoroethane.yml +++ b/input/reference_sets/main/12-Difluoroethane.yml @@ -15,7 +15,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -108.12024385153421 + value: -108.48986361440626 class: ThermoData xyz_dict: coords: @@ -69,7 +69,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -108.5643125138294 + value: -108.06094418128342 class: ThermoData xyz_dict: coords: @@ -123,7 +123,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -95.13482370823006 + value: -95.11736491259808 class: ThermoData xyz_dict: coords: @@ -231,7 +231,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -108.74100248282399 + value: -110.143856886424 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/12-Dimethoxyethane.yml b/input/reference_sets/main/12-Dimethoxyethane.yml index ff9dedffa6..cef3a9c4c2 100644 --- a/input/reference_sets/main/12-Dimethoxyethane.yml +++ b/input/reference_sets/main/12-Dimethoxyethane.yml @@ -23,7 +23,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -83.17275811904216 + value: -83.35862757552063 class: ThermoData xyz_dict: coords: @@ -117,7 +117,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -83.91674359568762 + value: -82.74822750964368 class: ThermoData xyz_dict: coords: @@ -211,7 +211,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -61.066420398385496 + value: -61.028280947891226 class: ThermoData xyz_dict: coords: @@ -399,7 +399,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -76.98588598451214 + value: -77.58192916745992 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/12-Ethanedithiol.yml b/input/reference_sets/main/12-Ethanedithiol.yml index 01dde3068b..193da526ec 100644 --- a/input/reference_sets/main/12-Ethanedithiol.yml +++ b/input/reference_sets/main/12-Ethanedithiol.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -5.1173349539323105 + value: -5.2028815498404635 class: ThermoData xyz_dict: coords: @@ -81,7 +81,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -4.164078684104455 + value: -3.553353295930145 class: ThermoData xyz_dict: coords: @@ -145,7 +145,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 11.34348733428361 + value: 11.374546814875929 class: ThermoData xyz_dict: coords: @@ -273,7 +273,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -1.7059563935333042 + value: -1.934902085113496 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/12-Propadienyl anion.yml b/input/reference_sets/main/12-Propadienyl anion.yml index b8f03e9e8e..84efef0204 100644 --- a/input/reference_sets/main/12-Propadienyl anion.yml +++ b/input/reference_sets/main/12-Propadienyl anion.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 64.58613043728066 + value: 64.31808849350008 class: ThermoData xyz_dict: coords: @@ -58,7 +58,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 63.26963449254729 + value: 63.601312528319475 class: ThermoData xyz_dict: coords: @@ -102,7 +102,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 99.63888180655776 + value: 99.65507855038072 class: ThermoData xyz_dict: coords: @@ -190,7 +190,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 73.67297922728122 + value: 72.69499501877964 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/13-Benzodithiole-2-thione.yml b/input/reference_sets/main/13-Benzodithiole-2-thione.yml index 8f0ebcf7e9..dbeda8aacb 100644 --- a/input/reference_sets/main/13-Benzodithiole-2-thione.yml +++ b/input/reference_sets/main/13-Benzodithiole-2-thione.yml @@ -21,7 +21,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 57.36225817804198 + value: 56.56131720064719 class: ThermoData xyz_dict: coords: @@ -105,7 +105,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 58.190900689956806 + value: 58.89762870714284 class: ThermoData xyz_dict: coords: @@ -189,7 +189,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 147.8797362269494 + value: 147.9396593675566 class: ThermoData xyz_dict: coords: @@ -357,7 +357,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 83.79365129002493 + value: 80.90218753272688 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/13-Butadiene.yml b/input/reference_sets/main/13-Butadiene.yml index 9e0680ffb8..3dd72d4254 100644 --- a/input/reference_sets/main/13-Butadiene.yml +++ b/input/reference_sets/main/13-Butadiene.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 27.304681183178843 + value: 27.016362187060906 class: ThermoData xyz_dict: coords: @@ -81,7 +81,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 26.653847778992162 + value: 27.357245883103086 class: ThermoData xyz_dict: coords: @@ -145,7 +145,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 56.80626166893326 + value: 56.83161843159449 class: ThermoData xyz_dict: coords: @@ -273,7 +273,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 35.94270366867963 + value: 34.913690602066794 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/13-Butadiyne.yml b/input/reference_sets/main/13-Butadiyne.yml index 6f3cca7290..8699611d67 100644 --- a/input/reference_sets/main/13-Butadiyne.yml +++ b/input/reference_sets/main/13-Butadiyne.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 111.23759461183276 + value: 110.80837736308395 class: ThermoData xyz_dict: coords: @@ -57,7 +57,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 110.1417735244399 + value: 110.43672270925838 class: ThermoData xyz_dict: coords: @@ -101,7 +101,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 154.13407764941314 + value: 154.1566626346297 class: ThermoData xyz_dict: coords: @@ -189,7 +189,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 126.70240439410871 + value: 125.11962163791365 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/13-Dithiane-2-thione.yml b/input/reference_sets/main/13-Dithiane-2-thione.yml index 96134fd406..7fc2ab0499 100644 --- a/input/reference_sets/main/13-Dithiane-2-thione.yml +++ b/input/reference_sets/main/13-Dithiane-2-thione.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 25.72570130227425 + value: 25.427485569595504 class: ThermoData xyz_dict: coords: @@ -81,7 +81,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 27.160032211293924 + value: 27.685123574091733 class: ThermoData xyz_dict: coords: @@ -145,7 +145,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 63.29705877408739 + value: 63.33432076465608 class: ThermoData xyz_dict: coords: @@ -273,7 +273,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 38.29611640329367 + value: 37.26670125622219 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/13-Propanedithiol.yml b/input/reference_sets/main/13-Propanedithiol.yml index 5d7e379282..51dc9631ff 100644 --- a/input/reference_sets/main/13-Propanedithiol.yml +++ b/input/reference_sets/main/13-Propanedithiol.yml @@ -20,7 +20,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -10.322787044147088 + value: -10.465617557367587 class: ThermoData xyz_dict: coords: @@ -99,7 +99,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -9.499186804366012 + value: -8.65194915634966 class: ThermoData xyz_dict: coords: @@ -178,7 +178,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 11.93078445727982 + value: 11.970947439289183 class: ThermoData xyz_dict: coords: @@ -336,7 +336,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -6.195149134945314 + value: -6.614824098604041 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/135-Triazine.yml b/input/reference_sets/main/135-Triazine.yml index 6b4098388e..1794bd6bf2 100644 --- a/input/reference_sets/main/135-Triazine.yml +++ b/input/reference_sets/main/135-Triazine.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 54.74567955470218 + value: 54.40448858056193 class: ThermoData xyz_dict: coords: @@ -75,7 +75,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 53.29207134075872 + value: 53.82867309515264 class: ThermoData xyz_dict: coords: @@ -134,7 +134,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 71.06931977695608 + value: 71.09317357530236 class: ThermoData xyz_dict: coords: @@ -252,7 +252,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 55.30903510421681 + value: 54.071811352004026 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/135-Trioxane.yml b/input/reference_sets/main/135-Trioxane.yml index 43048d86bb..e73f379e73 100644 --- a/input/reference_sets/main/135-Trioxane.yml +++ b/input/reference_sets/main/135-Trioxane.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -112.80246752591799 + value: -113.02205620656734 class: ThermoData xyz_dict: coords: @@ -93,7 +93,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -113.63207222039887 + value: -112.81252429764244 class: ThermoData xyz_dict: coords: @@ -167,7 +167,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -86.74189833529108 + value: -86.70997956586024 class: ThermoData xyz_dict: coords: @@ -315,7 +315,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -103.35913052323079 + value: -104.1031547551367 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/14-Butanedithiol.yml b/input/reference_sets/main/14-Butanedithiol.yml index d37ca1c25c..f1b7c5fb08 100644 --- a/input/reference_sets/main/14-Butanedithiol.yml +++ b/input/reference_sets/main/14-Butanedithiol.yml @@ -23,7 +23,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -14.845883957020071 + value: -15.045414009332736 class: ThermoData xyz_dict: coords: @@ -117,7 +117,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -14.17400704317533 + value: -13.088242126789044 class: ThermoData xyz_dict: coords: @@ -211,7 +211,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 13.49593497607954 + value: 13.545361989135314 class: ThermoData xyz_dict: coords: @@ -399,7 +399,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -9.93411401964521 + value: -10.54398409584201 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/14-Difluorobenzene.yml b/input/reference_sets/main/14-Difluorobenzene.yml index c251f89e56..69ce3b4800 100644 --- a/input/reference_sets/main/14-Difluorobenzene.yml +++ b/input/reference_sets/main/14-Difluorobenzene.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -72.14379500772492 + value: -73.02102372281982 class: ThermoData xyz_dict: coords: @@ -93,7 +93,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -73.7198592034582 + value: -73.04273879070243 class: ThermoData xyz_dict: coords: @@ -167,7 +167,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -12.867874358956783 + value: -12.822956295589439 class: ThermoData xyz_dict: coords: @@ -315,7 +315,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -62.30092172184601 + value: -65.57074481252617 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/14-Dioxane.yml b/input/reference_sets/main/14-Dioxane.yml index 80042aaf59..a0e1bc36a4 100644 --- a/input/reference_sets/main/14-Dioxane.yml +++ b/input/reference_sets/main/14-Dioxane.yml @@ -21,7 +21,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -76.08560039476242 + value: -76.34355355334507 class: ThermoData xyz_dict: coords: @@ -105,7 +105,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -76.98568740672266 + value: -75.972756780667 class: ThermoData xyz_dict: coords: @@ -189,7 +189,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -45.87201340526511 + value: -45.835337287998136 class: ThermoData xyz_dict: coords: @@ -357,7 +357,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -68.13009063845357 + value: -69.00475128028928 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/15-Hexadiene.yml b/input/reference_sets/main/15-Hexadiene.yml index 16c4baf791..e31200c5e5 100644 --- a/input/reference_sets/main/15-Hexadiene.yml +++ b/input/reference_sets/main/15-Hexadiene.yml @@ -23,7 +23,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 20.564263307479685 + value: 20.162508843735992 class: ThermoData xyz_dict: coords: @@ -117,7 +117,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 19.60699740265468 + value: 20.777184219424136 class: ThermoData xyz_dict: coords: @@ -211,7 +211,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 64.80450184338261 + value: 64.84713194370357 class: ThermoData xyz_dict: coords: @@ -399,7 +399,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 30.79082832768487 + value: 29.381320606399413 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1H-124-Triazole.yml b/input/reference_sets/main/1H-124-Triazole.yml index 24c06f6cff..d8786aa305 100644 --- a/input/reference_sets/main/1H-124-Triazole.yml +++ b/input/reference_sets/main/1H-124-Triazole.yml @@ -15,7 +15,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 47.25723202740063 + value: 47.041200721922856 class: ThermoData xyz_dict: coords: @@ -69,7 +69,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 45.91521430864425 + value: 46.41364819725796 class: ThermoData xyz_dict: coords: @@ -123,7 +123,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 54.14743756818003 + value: 54.16696321534352 class: ThermoData xyz_dict: coords: @@ -231,7 +231,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 43.7166189335652 + value: 42.94443522302326 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1H-Imidazole.yml b/input/reference_sets/main/1H-Imidazole.yml index d2058ae2c8..1f9db488c8 100644 --- a/input/reference_sets/main/1H-Imidazole.yml +++ b/input/reference_sets/main/1H-Imidazole.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 32.742067846854546 + value: 32.45975859773296 class: ThermoData xyz_dict: coords: @@ -75,7 +75,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 31.394952116817574 + value: 31.98449136643952 class: ThermoData xyz_dict: coords: @@ -134,7 +134,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 53.411182876657435 + value: 53.4349296547115 class: ThermoData xyz_dict: coords: @@ -252,7 +252,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 33.46744405834596 + value: 32.45423997223013 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1H-Pyrazole.yml b/input/reference_sets/main/1H-Pyrazole.yml index 86f089b057..5df4071ce3 100644 --- a/input/reference_sets/main/1H-Pyrazole.yml +++ b/input/reference_sets/main/1H-Pyrazole.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 43.71464841463383 + value: 43.432592797709376 class: ThermoData xyz_dict: coords: @@ -75,7 +75,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 42.35160036017075 + value: 42.942358113602836 class: ThermoData xyz_dict: coords: @@ -134,7 +134,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 63.18951483961123 + value: 63.212887290640474 class: ThermoData xyz_dict: coords: @@ -252,7 +252,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 43.93243436341091 + value: 42.919536021616565 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-(Methylthio)propane.yml b/input/reference_sets/main/2-(Methylthio)propane.yml index 9bb296f176..ffe1bb8482 100644 --- a/input/reference_sets/main/2-(Methylthio)propane.yml +++ b/input/reference_sets/main/2-(Methylthio)propane.yml @@ -22,7 +22,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -22.832694860499984 + value: -23.010051543304805 class: ThermoData xyz_dict: coords: @@ -111,7 +111,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -22.672318688165287 + value: -21.580029354050062 class: ThermoData xyz_dict: coords: @@ -200,7 +200,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -0.04537357232932126 + value: -0.0034292287481640722 class: ThermoData xyz_dict: coords: @@ -378,7 +378,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -18.427049138884826 + value: -18.973521463340106 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Bromoethanol.yml b/input/reference_sets/main/2-Bromoethanol.yml index 26cf371f88..23ca933a0d 100644 --- a/input/reference_sets/main/2-Bromoethanol.yml +++ b/input/reference_sets/main/2-Bromoethanol.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -38.25426900334103 + value: -38.230171226913896 class: ThermoData xyz_dict: coords: @@ -134,7 +134,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -49.52303367771682 + value: -49.85518152272669 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Butanethiol.yml b/input/reference_sets/main/2-Butanethiol.yml index e2a494ad96..a0ddfa3c2b 100644 --- a/input/reference_sets/main/2-Butanethiol.yml +++ b/input/reference_sets/main/2-Butanethiol.yml @@ -22,7 +22,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -24.759078032250436 + value: -24.937515552041503 class: ThermoData xyz_dict: coords: @@ -111,7 +111,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -24.640591208775508 + value: -23.559831304774022 class: ThermoData xyz_dict: coords: @@ -200,7 +200,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -1.2001330618563022 + value: -1.1573734338244408 class: ThermoData xyz_dict: coords: @@ -378,7 +378,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -20.62593254811021 + value: -21.173400477473965 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Butyne.yml b/input/reference_sets/main/2-Butyne.yml index 5472320b47..1d486834a8 100644 --- a/input/reference_sets/main/2-Butyne.yml +++ b/input/reference_sets/main/2-Butyne.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 36.46103134805007 + value: 36.17502198745934 class: ThermoData xyz_dict: coords: @@ -81,7 +81,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 35.60872085731079 + value: 36.30777144184822 class: ThermoData xyz_dict: coords: @@ -145,7 +145,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 67.09852340697574 + value: 67.12054196456272 class: ThermoData xyz_dict: coords: @@ -273,7 +273,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 43.145731022089066 + value: 42.11893849660453 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Butynedinitrile.yml b/input/reference_sets/main/2-Butynedinitrile.yml index 4f81d0ad3d..2db0fc8524 100644 --- a/input/reference_sets/main/2-Butynedinitrile.yml +++ b/input/reference_sets/main/2-Butynedinitrile.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 129.69088326806408 + value: 129.1426366183459 class: ThermoData xyz_dict: coords: @@ -57,7 +57,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 128.4304054870817 + value: 128.6307351947544 class: ThermoData xyz_dict: coords: @@ -101,7 +101,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 168.19842423278064 + value: 168.22213726846135 class: ThermoData xyz_dict: coords: @@ -189,7 +189,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 146.1638341846803 + value: 144.13116664180734 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Chlorobutane.yml b/input/reference_sets/main/2-Chlorobutane.yml index 346d979c85..265734f1c0 100644 --- a/input/reference_sets/main/2-Chlorobutane.yml +++ b/input/reference_sets/main/2-Chlorobutane.yml @@ -21,7 +21,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -41.297156483834414 + value: -41.496269559497094 class: ThermoData xyz_dict: coords: @@ -105,7 +105,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -41.559981454215624 + value: -40.54600505586265 class: ThermoData xyz_dict: coords: @@ -189,7 +189,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -21.005159688160848 + value: -20.967169915780204 class: ThermoData xyz_dict: coords: @@ -357,7 +357,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -37.541367784671564 + value: -38.18344006992136 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Chloroethanol.yml b/input/reference_sets/main/2-Chloroethanol.yml index 880f3415e3..6aa7924e48 100644 --- a/input/reference_sets/main/2-Chloroethanol.yml +++ b/input/reference_sets/main/2-Chloroethanol.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -64.21054245881702 + value: -64.3134123111317 class: ThermoData xyz_dict: coords: @@ -75,7 +75,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -64.36948286580689 + value: -63.77654691509477 class: ThermoData xyz_dict: coords: @@ -134,7 +134,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -49.42375002731036 + value: -49.40016279404095 class: ThermoData xyz_dict: coords: @@ -252,7 +252,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -59.69165003994606 + value: -60.01175899902205 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Hydroxyethyl.yml b/input/reference_sets/main/2-Hydroxyethyl.yml index 7176e74d76..37c74c4721 100644 --- a/input/reference_sets/main/2-Hydroxyethyl.yml +++ b/input/reference_sets/main/2-Hydroxyethyl.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -6.120983255839101 + value: -6.216206820957796 class: ThermoData xyz_dict: coords: @@ -70,7 +70,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -6.62901142776715 + value: -6.090417473726626 class: ThermoData xyz_dict: coords: @@ -124,7 +124,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 7.593263209718991 + value: 7.613248215986044 class: ThermoData xyz_dict: coords: @@ -232,7 +232,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -3.112620175198964 + value: -3.4128947065695323 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Methoxypropane.yml b/input/reference_sets/main/2-Methoxypropane.yml index 62d31b57dd..43f3525e12 100644 --- a/input/reference_sets/main/2-Methoxypropane.yml +++ b/input/reference_sets/main/2-Methoxypropane.yml @@ -22,7 +22,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -60.44125855257434 + value: -60.613995819596205 class: ThermoData xyz_dict: coords: @@ -111,7 +111,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -61.08777303635349 + value: -59.96430392198261 class: ThermoData xyz_dict: coords: @@ -200,7 +200,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -40.15431252425466 + value: -40.116400198769966 class: ThermoData xyz_dict: coords: @@ -378,7 +378,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -56.082904990590826 + value: -56.624595886658724 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Methyl-1-butanethiol.yml b/input/reference_sets/main/2-Methyl-1-butanethiol.yml index 138b0c3a9a..5cff0ae5f6 100644 --- a/input/reference_sets/main/2-Methyl-1-butanethiol.yml +++ b/input/reference_sets/main/2-Methyl-1-butanethiol.yml @@ -25,7 +25,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -29.099086495428093 + value: -29.335410523204377 class: ThermoData xyz_dict: coords: @@ -129,7 +129,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -29.182443592628044 + value: -27.863949097489225 class: ThermoData xyz_dict: coords: @@ -233,7 +233,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 0.8927255621565471 + value: 0.9453328379714317 class: ThermoData xyz_dict: coords: @@ -441,7 +441,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -24.07696302689046 + value: -24.81584636927508 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Methyl-1-propanamine.yml b/input/reference_sets/main/2-Methyl-1-propanamine.yml index b0617e2bd7..b85f2604ed 100644 --- a/input/reference_sets/main/2-Methyl-1-propanamine.yml +++ b/input/reference_sets/main/2-Methyl-1-propanamine.yml @@ -23,7 +23,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -23.15241591241663 + value: -23.3018302407018 class: ThermoData xyz_dict: coords: @@ -117,7 +117,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -24.158468333270513 + value: -22.924723079036525 class: ThermoData xyz_dict: coords: @@ -211,7 +211,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -6.373669050384909 + value: -6.331545499133023 class: ThermoData xyz_dict: coords: @@ -399,7 +399,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -22.950253451955227 + value: -23.386017162655733 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Methyl-1-propanethiol.yml b/input/reference_sets/main/2-Methyl-1-propanethiol.yml index 6ee1c64346..26e2d15fac 100644 --- a/input/reference_sets/main/2-Methyl-1-propanethiol.yml +++ b/input/reference_sets/main/2-Methyl-1-propanethiol.yml @@ -22,7 +22,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -24.461744161993227 + value: -24.640502702006394 class: ThermoData xyz_dict: coords: @@ -111,7 +111,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -24.37436087805354 + value: -23.292629564380075 class: ThermoData xyz_dict: coords: @@ -200,7 +200,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -0.4359026761519853 + value: -0.39309475920138226 class: ThermoData xyz_dict: coords: @@ -378,7 +378,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -20.411063870864798 + value: -20.958880158468563 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Methyl-1-propanol.yml b/input/reference_sets/main/2-Methyl-1-propanol.yml index 5f17c53e8c..fb5c8bc749 100644 --- a/input/reference_sets/main/2-Methyl-1-propanol.yml +++ b/input/reference_sets/main/2-Methyl-1-propanol.yml @@ -22,7 +22,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -67.9772083840457 + value: -68.15237988648423 class: ThermoData xyz_dict: coords: @@ -111,7 +111,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -68.71137573342986 + value: -67.58411702406514 class: ThermoData xyz_dict: coords: @@ -200,7 +200,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -41.245822869708434 + value: -41.20589220077661 class: ThermoData xyz_dict: coords: @@ -378,7 +378,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -62.40166211321461 + value: -62.9456971776362 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Methyl-12-propanediamine.yml b/input/reference_sets/main/2-Methyl-12-propanediamine.yml index 50e06c85da..555a26b1cf 100644 --- a/input/reference_sets/main/2-Methyl-12-propanediamine.yml +++ b/input/reference_sets/main/2-Methyl-12-propanediamine.yml @@ -25,7 +25,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -20.508055098140268 + value: -20.657456631003406 class: ThermoData xyz_dict: coords: @@ -129,7 +129,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -21.899394145117032 + value: -20.530577249485344 class: ThermoData xyz_dict: coords: @@ -233,7 +233,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -2.8842309712761773 + value: -2.8295476277929286 class: ThermoData xyz_dict: coords: @@ -441,7 +441,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -21.420229939497275 + value: -21.814540793305905 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Methyl-2-(methylthio)propane.yml b/input/reference_sets/main/2-Methyl-2-(methylthio)propane.yml index 766afc98b8..1a54e4e6e8 100644 --- a/input/reference_sets/main/2-Methyl-2-(methylthio)propane.yml +++ b/input/reference_sets/main/2-Methyl-2-(methylthio)propane.yml @@ -25,7 +25,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.572685753312783 + value: -30.811532550704523 class: ThermoData xyz_dict: coords: @@ -129,7 +129,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.518147416956452 + value: -29.20610087604721 class: ThermoData xyz_dict: coords: @@ -233,7 +233,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -0.3266570227490637 + value: -0.271462647944093 class: ThermoData xyz_dict: coords: @@ -441,7 +441,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -23.987102754729772 + value: -24.728538189650834 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Methyl-2-butanethiol.yml b/input/reference_sets/main/2-Methyl-2-butanethiol.yml index 63ea6e30a7..cf2c89dd46 100644 --- a/input/reference_sets/main/2-Methyl-2-butanethiol.yml +++ b/input/reference_sets/main/2-Methyl-2-butanethiol.yml @@ -25,7 +25,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -32.09850568482194 + value: -32.33918799965221 class: ThermoData xyz_dict: coords: @@ -129,7 +129,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -32.08275716855546 + value: -30.778291556231824 class: ThermoData xyz_dict: coords: @@ -233,7 +233,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -1.0222989831928577 + value: -0.9663521242513203 class: ThermoData xyz_dict: coords: @@ -441,7 +441,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -25.723338979804826 + value: -26.466502438606575 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Methyl-2-propanamine.yml b/input/reference_sets/main/2-Methyl-2-propanamine.yml index f7f314d87f..3df741e87e 100644 --- a/input/reference_sets/main/2-Methyl-2-propanamine.yml +++ b/input/reference_sets/main/2-Methyl-2-propanamine.yml @@ -23,7 +23,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -28.389165442165726 + value: -28.54376387127362 class: ThermoData xyz_dict: coords: @@ -117,7 +117,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -29.33855169332652 + value: -28.11816899812389 class: ThermoData xyz_dict: coords: @@ -211,7 +211,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -9.720629548460467 + value: -9.673941775587107 class: ThermoData xyz_dict: coords: @@ -399,7 +399,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -27.181160194545903 + value: -27.622105405688284 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Methyl-2-propanethiol.yml b/input/reference_sets/main/2-Methyl-2-propanethiol.yml index e5214b66da..21c9f77ee0 100644 --- a/input/reference_sets/main/2-Methyl-2-propanethiol.yml +++ b/input/reference_sets/main/2-Methyl-2-propanethiol.yml @@ -22,7 +22,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -27.611118187801292 + value: -27.794395429702693 class: ThermoData xyz_dict: coords: @@ -111,7 +111,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -27.44907643142162 + value: -26.380490896689196 class: ThermoData xyz_dict: coords: @@ -200,7 +200,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -2.770826023730071 + value: -2.723847174902735 class: ThermoData xyz_dict: coords: @@ -378,7 +378,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -22.338762227699775 + value: -22.891062756931667 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Methyl-2H-tetrazole.yml b/input/reference_sets/main/2-Methyl-2H-tetrazole.yml index 881b6e50b6..918a46f9e1 100644 --- a/input/reference_sets/main/2-Methyl-2H-tetrazole.yml +++ b/input/reference_sets/main/2-Methyl-2H-tetrazole.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 73.24545831951521 + value: 73.03670465189238 class: ThermoData xyz_dict: coords: @@ -81,7 +81,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 71.8743126607931 + value: 72.4994859738834 class: ThermoData xyz_dict: coords: @@ -145,7 +145,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 68.6151900447835 + value: 68.64112660093241 class: ThermoData xyz_dict: coords: @@ -273,7 +273,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 66.29099963025863 + value: 65.56744671145209 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Methylpropanamide.yml b/input/reference_sets/main/2-Methylpropanamide.yml index 75bea6eef6..4973c38e53 100644 --- a/input/reference_sets/main/2-Methylpropanamide.yml +++ b/input/reference_sets/main/2-Methylpropanamide.yml @@ -22,7 +22,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -66.95813908544989 + value: -67.19579866814776 class: ThermoData xyz_dict: coords: @@ -111,7 +111,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -68.13587532323754 + value: -67.06451238123311 class: ThermoData xyz_dict: coords: @@ -200,7 +200,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -43.716549763939476 + value: -43.673104407971394 class: ThermoData xyz_dict: coords: @@ -378,7 +378,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -65.10737078044481 + value: -65.87903683350463 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Methylthiophene.yml b/input/reference_sets/main/2-Methylthiophene.yml index ca5abad344..bb4a808825 100644 --- a/input/reference_sets/main/2-Methylthiophene.yml +++ b/input/reference_sets/main/2-Methylthiophene.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 18.893105609393018 + value: 18.45700785310961 class: ThermoData xyz_dict: coords: @@ -93,7 +93,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 18.957604532584853 + value: 19.72936967919711 class: ThermoData xyz_dict: coords: @@ -167,7 +167,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 71.21931183003757 + value: 71.25714402819693 class: ThermoData xyz_dict: coords: @@ -315,7 +315,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 31.522091654000036 + value: 29.963953746135598 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Propanethiol.yml b/input/reference_sets/main/2-Propanethiol.yml index 9748d9f671..2af00b75e6 100644 --- a/input/reference_sets/main/2-Propanethiol.yml +++ b/input/reference_sets/main/2-Propanethiol.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -19.543779465620904 + value: -19.665063339112688 class: ThermoData xyz_dict: coords: @@ -93,7 +93,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -19.277268937135315 + value: -18.430217233080064 class: ThermoData xyz_dict: coords: @@ -167,7 +167,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -2.267247001607169 + value: -2.233576347935802 class: ThermoData xyz_dict: coords: @@ -315,7 +315,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -16.46641430415091 + value: -16.82318429318359 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Propanol.yml b/input/reference_sets/main/2-Propanol.yml index 12851f38a5..6356b841d5 100644 --- a/input/reference_sets/main/2-Propanol.yml +++ b/input/reference_sets/main/2-Propanol.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -65.32587126026299 + value: -65.44454385816665 class: ThermoData xyz_dict: coords: @@ -93,7 +93,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -65.90088352632905 + value: -65.01004538363767 class: ThermoData xyz_dict: coords: @@ -167,7 +167,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -45.17913646222723 + value: -45.147780911416625 class: ThermoData xyz_dict: coords: @@ -315,7 +315,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -60.89924070469103 + value: -61.25341411642157 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Propynylidyne.yml b/input/reference_sets/main/2-Propynylidyne.yml index bf0432a842..5b21cfa37a 100644 --- a/input/reference_sets/main/2-Propynylidyne.yml +++ b/input/reference_sets/main/2-Propynylidyne.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 172.78227177939243 + value: 172.44945639259248 class: ThermoData xyz_dict: coords: @@ -46,7 +46,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 172.309751637539 + value: 172.44155155187138 class: ThermoData xyz_dict: coords: @@ -114,7 +114,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 183.15980125321454 + value: 181.91330688799385 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/22-Dimethyl-1-propanethiol.yml b/input/reference_sets/main/22-Dimethyl-1-propanethiol.yml index 791b560969..5db7f01d62 100644 --- a/input/reference_sets/main/22-Dimethyl-1-propanethiol.yml +++ b/input/reference_sets/main/22-Dimethyl-1-propanethiol.yml @@ -25,7 +25,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -32.32869329075659 + value: -32.56950715652732 class: ThermoData xyz_dict: coords: @@ -129,7 +129,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -32.33651011847547 + value: -31.03297796941496 class: ThermoData xyz_dict: coords: @@ -233,7 +233,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -0.8960348525853699 + value: -0.8397780074297365 class: ThermoData xyz_dict: coords: @@ -441,7 +441,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -26.2690040445388 + value: -27.012402388847843 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/23-Butanedione.yml b/input/reference_sets/main/23-Butanedione.yml index 2812709be4..5fb19527bf 100644 --- a/input/reference_sets/main/23-Butanedione.yml +++ b/input/reference_sets/main/23-Butanedione.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -78.39180033811486 + value: -78.72152326937251 class: ThermoData xyz_dict: coords: @@ -93,7 +93,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -79.117826698324 + value: -78.35419782744316 class: ThermoData xyz_dict: coords: @@ -241,7 +241,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -69.61510223380424 + value: -70.76800892906914 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/23-Dihydrothiophene.yml b/input/reference_sets/main/23-Dihydrothiophene.yml index 50bd164cff..5fb38a9d9b 100644 --- a/input/reference_sets/main/23-Dihydrothiophene.yml +++ b/input/reference_sets/main/23-Dihydrothiophene.yml @@ -18,7 +18,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 18.380843398266983 + value: 18.071342431828647 class: ThermoData xyz_dict: coords: @@ -87,7 +87,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 18.4794541306651 + value: 19.21709880823371 class: ThermoData xyz_dict: coords: @@ -156,7 +156,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 57.383457315918115 + value: 57.41477111420918 class: ThermoData xyz_dict: coords: @@ -294,7 +294,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 27.60096048635373 + value: 26.50940997728409 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/23-Dimethylbutane.yml b/input/reference_sets/main/23-Dimethylbutane.yml index c4017404d1..f21e627377 100644 --- a/input/reference_sets/main/23-Dimethylbutane.yml +++ b/input/reference_sets/main/23-Dimethylbutane.yml @@ -27,7 +27,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -41.92593193273361 + value: -42.197754642166196 class: ThermoData xyz_dict: coords: @@ -141,7 +141,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -42.76546052021123 + value: -41.21043832520737 class: ThermoData xyz_dict: coords: @@ -255,7 +255,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -10.32015033659511 + value: -10.265838912973305 class: ThermoData xyz_dict: coords: @@ -483,7 +483,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -37.06944673860054 + value: -37.93619423483969 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/25-Dihydrothiophene.yml b/input/reference_sets/main/25-Dihydrothiophene.yml index 2b01942390..7100a3cec1 100644 --- a/input/reference_sets/main/25-Dihydrothiophene.yml +++ b/input/reference_sets/main/25-Dihydrothiophene.yml @@ -18,7 +18,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 18.994974329154818 + value: 18.68742504155494 class: ThermoData xyz_dict: coords: @@ -87,7 +87,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 18.99850509673192 + value: 19.736512295564484 class: ThermoData xyz_dict: coords: @@ -156,7 +156,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 58.24159330459143 + value: 58.27196182958535 class: ThermoData xyz_dict: coords: @@ -294,7 +294,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 27.945035474391617 + value: 26.855479400577956 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml b/input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml index 189cf1f641..b6b4de5914 100644 --- a/input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml +++ b/input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml @@ -24,7 +24,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -24.163919684729684 + value: -24.486930134526673 class: ThermoData xyz_dict: coords: @@ -123,7 +123,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -23.74316848095929 + value: -22.583062391346683 class: ThermoData xyz_dict: coords: @@ -222,7 +222,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 24.890867174780947 + value: 24.94397633191019 class: ThermoData xyz_dict: coords: @@ -420,7 +420,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -12.069006819478894 + value: -13.142501459687022 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/3-Methyl-1-butanethiol.yml b/input/reference_sets/main/3-Methyl-1-butanethiol.yml index 5fd24ba318..fd51b255fb 100644 --- a/input/reference_sets/main/3-Methyl-1-butanethiol.yml +++ b/input/reference_sets/main/3-Methyl-1-butanethiol.yml @@ -25,7 +25,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -29.164390067880163 + value: -29.400535265200425 class: ThermoData xyz_dict: coords: @@ -129,7 +129,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -29.22648169303863 + value: -27.90783229607653 class: ThermoData xyz_dict: coords: @@ -233,7 +233,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 1.2151533014589821 + value: 1.2675132323350506 class: ThermoData xyz_dict: coords: @@ -441,7 +441,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -24.168138929365348 + value: -24.90686800530259 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/3-Methyl-2-butanethiol.yml b/input/reference_sets/main/3-Methyl-2-butanethiol.yml index 29f7540bab..e56bbec396 100644 --- a/input/reference_sets/main/3-Methyl-2-butanethiol.yml +++ b/input/reference_sets/main/3-Methyl-2-butanethiol.yml @@ -25,7 +25,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.831707930270383 + value: -31.07040644331132 class: ThermoData xyz_dict: coords: @@ -129,7 +129,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.855551963807052 + value: -29.545326993419735 class: ThermoData xyz_dict: coords: @@ -233,7 +233,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -0.5305875291263245 + value: -0.4762331269786527 class: ThermoData xyz_dict: coords: @@ -441,7 +441,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -25.16135392444493 + value: -25.902541717092475 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/3-Methyl-2-butanone.yml b/input/reference_sets/main/3-Methyl-2-butanone.yml index d0faa92124..c4fe3fcc6a 100644 --- a/input/reference_sets/main/3-Methyl-2-butanone.yml +++ b/input/reference_sets/main/3-Methyl-2-butanone.yml @@ -23,7 +23,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -62.67610615170094 + value: -62.97526055233525 class: ThermoData xyz_dict: coords: @@ -117,7 +117,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -63.473306921912666 + value: -62.31498362975777 class: ThermoData xyz_dict: coords: @@ -211,7 +211,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.349602809861775 + value: -30.305327997633693 class: ThermoData xyz_dict: coords: @@ -399,7 +399,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -56.13276736201977 + value: -57.14095172207263 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/3-Methylenepentane.yml b/input/reference_sets/main/3-Methylenepentane.yml index c85eb8fa1d..c931f52bd0 100644 --- a/input/reference_sets/main/3-Methylenepentane.yml +++ b/input/reference_sets/main/3-Methylenepentane.yml @@ -25,7 +25,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -12.883625373914258 + value: -13.220857742666086 class: ThermoData xyz_dict: coords: @@ -129,7 +129,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -13.784923486155563 + value: -12.421315158528333 class: ThermoData xyz_dict: coords: @@ -233,7 +233,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 24.99181368367319 + value: 25.04086173114559 class: ThermoData xyz_dict: coords: @@ -441,7 +441,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -5.694443501133606 + value: -6.832908754137031 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/3-Methylisoxazole.yml b/input/reference_sets/main/3-Methylisoxazole.yml index e4b44dc733..1a5777cfb6 100644 --- a/input/reference_sets/main/3-Methylisoxazole.yml +++ b/input/reference_sets/main/3-Methylisoxazole.yml @@ -18,7 +18,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 9.965102290241536 + value: 9.597389506064879 class: ThermoData xyz_dict: coords: @@ -87,7 +87,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 8.895961964045432 + value: 9.601129814739405 class: ThermoData xyz_dict: coords: @@ -156,7 +156,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 40.5915456842694 + value: 40.62344300222198 class: ThermoData xyz_dict: coords: @@ -294,7 +294,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 16.396975516356022 + value: 15.08229870921769 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/3-Methylthiophene.yml b/input/reference_sets/main/3-Methylthiophene.yml index 2980a9ffc9..9213db69b3 100644 --- a/input/reference_sets/main/3-Methylthiophene.yml +++ b/input/reference_sets/main/3-Methylthiophene.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 18.875910166789634 + value: 18.438918696694707 class: ThermoData xyz_dict: coords: @@ -93,7 +93,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 18.925332941460084 + value: 19.69655614055067 class: ThermoData xyz_dict: coords: @@ -167,7 +167,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 71.38896474421072 + value: 71.4272350942439 class: ThermoData xyz_dict: coords: @@ -315,7 +315,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 31.367749936198162 + value: 29.808685425522583 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/34-Dihydro-2H-pyran.yml b/input/reference_sets/main/34-Dihydro-2H-pyran.yml index ba7e193683..90213dd298 100644 --- a/input/reference_sets/main/34-Dihydro-2H-pyran.yml +++ b/input/reference_sets/main/34-Dihydro-2H-pyran.yml @@ -21,7 +21,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -27.861001795670223 + value: -28.224640347218706 class: ThermoData xyz_dict: coords: @@ -105,7 +105,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -28.86623250056607 + value: -27.85273600323575 class: ThermoData xyz_dict: coords: @@ -189,7 +189,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 11.96400048522478 + value: 12.001542244901394 class: ThermoData xyz_dict: coords: @@ -357,7 +357,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -18.988466706008982 + value: -20.267602201086675 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/4-Methylene-2-oxetanone.yml b/input/reference_sets/main/4-Methylene-2-oxetanone.yml index 7ca357b44f..855989e836 100644 --- a/input/reference_sets/main/4-Methylene-2-oxetanone.yml +++ b/input/reference_sets/main/4-Methylene-2-oxetanone.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -45.27863266612565 + value: -45.67645093418247 class: ThermoData xyz_dict: coords: @@ -81,7 +81,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -46.12194968599102 + value: -45.53045569672215 class: ThermoData xyz_dict: coords: @@ -145,7 +145,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -6.838367756223294 + value: -6.805667837189884 class: ThermoData xyz_dict: coords: @@ -273,7 +273,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -35.95347302361506 + value: -37.3805791128061 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/4-Methylthiazole.yml b/input/reference_sets/main/4-Methylthiazole.yml index bee40b0d74..044a334c45 100644 --- a/input/reference_sets/main/4-Methylthiazole.yml +++ b/input/reference_sets/main/4-Methylthiazole.yml @@ -18,7 +18,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 25.791073083828746 + value: 25.419063585410772 class: ThermoData xyz_dict: coords: @@ -87,7 +87,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 25.80912499953999 + value: 26.485611482373095 class: ThermoData xyz_dict: coords: @@ -156,7 +156,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 63.900052650557974 + value: 63.93543639758024 class: ThermoData xyz_dict: coords: @@ -294,7 +294,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 34.406396155782645 + value: 33.0875050116975 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/4-Thiazolecarbonitrile.yml b/input/reference_sets/main/4-Thiazolecarbonitrile.yml index 3e1a2ea0b5..5647484a16 100644 --- a/input/reference_sets/main/4-Thiazolecarbonitrile.yml +++ b/input/reference_sets/main/4-Thiazolecarbonitrile.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 70.52982921368512 + value: 70.02809529152786 class: ThermoData xyz_dict: coords: @@ -75,7 +75,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 70.45912646150477 + value: 70.88658731139726 class: ThermoData xyz_dict: coords: @@ -134,7 +134,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 115.47008141044036 + value: 115.50489669875253 class: ThermoData xyz_dict: coords: @@ -252,7 +252,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 83.19363212309173 + value: 81.37307218390572 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/45-Dihydro-2-methyl-oxazole.yml b/input/reference_sets/main/45-Dihydro-2-methyl-oxazole.yml index 80a8118a63..6c0df8dea9 100644 --- a/input/reference_sets/main/45-Dihydro-2-methyl-oxazole.yml +++ b/input/reference_sets/main/45-Dihydro-2-methyl-oxazole.yml @@ -20,7 +20,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -29.872041913491294 + value: -30.16859477459997 class: ThermoData xyz_dict: coords: @@ -99,7 +99,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.94230356326448 + value: -30.034616461796933 class: ThermoData xyz_dict: coords: @@ -178,7 +178,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -2.1547419429823824 + value: -2.121873392358668 class: ThermoData xyz_dict: coords: @@ -336,7 +336,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -25.2647135463549 + value: -26.30170277419965 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/5-Methylisoxazole.yml b/input/reference_sets/main/5-Methylisoxazole.yml index 9ba13776d3..d5bec58b4d 100644 --- a/input/reference_sets/main/5-Methylisoxazole.yml +++ b/input/reference_sets/main/5-Methylisoxazole.yml @@ -18,7 +18,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 9.089096720520503 + value: 8.722200299085651 class: ThermoData xyz_dict: coords: @@ -87,7 +87,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 8.016964361733564 + value: 8.722447140581732 class: ThermoData xyz_dict: coords: @@ -156,7 +156,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 39.60462654376908 + value: 39.635757824316 class: ThermoData xyz_dict: coords: @@ -294,7 +294,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 15.341038074002034 + value: 14.027240679267699 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Acetaldehyde.yml b/input/reference_sets/main/Acetaldehyde.yml index 98850c1ec8..caf17e57b0 100644 --- a/input/reference_sets/main/Acetaldehyde.yml +++ b/input/reference_sets/main/Acetaldehyde.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -39.73640522273907 + value: -39.859249944186644 class: ThermoData xyz_dict: coords: @@ -63,7 +63,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -40.008261656356645 + value: -39.546754026891094 class: ThermoData xyz_dict: coords: @@ -112,7 +112,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -26.867256693606674 + value: -26.85466211951085 class: ThermoData xyz_dict: coords: @@ -210,7 +210,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -35.99721446213092 + value: -36.42844645367247 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Acetaldoxime.yml b/input/reference_sets/main/Acetaldoxime.yml index a1464a9261..9f3786b5e1 100644 --- a/input/reference_sets/main/Acetaldoxime.yml +++ b/input/reference_sets/main/Acetaldoxime.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -4.447541791341039 + value: -4.568696815688657 class: ThermoData xyz_dict: coords: @@ -75,7 +75,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -5.035641610637444 + value: -4.436583943754806 class: ThermoData xyz_dict: coords: @@ -134,7 +134,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 5.192759521191462 + value: 5.2167279538740186 class: ThermoData xyz_dict: coords: @@ -252,7 +252,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -2.417105473892176 + value: -2.8052800636973907 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Acetic acid.yml b/input/reference_sets/main/Acetic acid.yml index 0bb41ddf6e..9ab38998a6 100644 --- a/input/reference_sets/main/Acetic acid.yml +++ b/input/reference_sets/main/Acetic acid.yml @@ -15,7 +15,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -102.92460503543128 + value: -103.06996980174767 class: ThermoData xyz_dict: coords: @@ -69,7 +69,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -103.44667393073114 + value: -102.93656668197234 class: ThermoData xyz_dict: coords: @@ -177,7 +177,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -97.63015569309134 + value: -98.12520897273686 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Acetone.yml b/input/reference_sets/main/Acetone.yml index 5fe32b5218..8c621ba55e 100644 --- a/input/reference_sets/main/Acetone.yml +++ b/input/reference_sets/main/Acetone.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -51.71036356177652 + value: -51.89280570378605 class: ThermoData xyz_dict: coords: @@ -81,7 +81,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -52.21730314531466 + value: -51.52520463151637 class: ThermoData xyz_dict: coords: @@ -145,7 +145,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -32.34107286723847 + value: -32.317383336063074 class: ThermoData xyz_dict: coords: @@ -273,7 +273,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -47.57921091450151 + value: -48.20359989690561 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Acetonyl.yml b/input/reference_sets/main/Acetonyl.yml index 679e32526a..c463e1b343 100644 --- a/input/reference_sets/main/Acetonyl.yml +++ b/input/reference_sets/main/Acetonyl.yml @@ -11,6 +11,65 @@ adjacency_list: | 8 H u0 p0 c0 {4,S} 9 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.102773198289038 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3503377977 + - -0.360892956 + - -3.34865e-05 + - - -0.0829037713 + - 0.1201564657 + - -0.0001138942 + - - -0.3559311225 + - 1.3150885279 + - -4.4097e-06 + - - -1.1317653671 + - -0.8617892079 + - 4.0041e-06 + - - 2.0209505486 + - 0.495179887 + - -0.0044087048 + - - 1.5453517595 + - -0.9815741948 + - -0.877379942 + - - 1.5472218353 + - -0.9735430935 + - 0.8825705882 + - - -2.158616311 + - -0.5215130243 + - 0.0003460461 + - - -0.9214708089 + - -1.9241036081 + - -0.0002324498 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -70,6 +129,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -4.933741580371789 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3503377977 + - -0.360892956 + - -3.34865e-05 + - - -0.0829037713 + - 0.1201564657 + - -0.0001138942 + - - -0.3559311225 + - 1.3150885279 + - -4.4097e-06 + - - -1.1317653671 + - -0.8617892079 + - 4.0041e-06 + - - 2.0209505486 + - 0.495179887 + - -0.0044087048 + - - 1.5453517595 + - -0.9815741948 + - -0.877379942 + - - 1.5472218353 + - -0.9735430935 + - 0.8825705882 + - - -2.158616311 + - -0.5215130243 + - 0.0003460461 + - - -0.9214708089 + - -1.9241036081 + - -0.0002324498 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Acetyl chloride.yml b/input/reference_sets/main/Acetyl chloride.yml index 0b6ee4a0fb..d40f654674 100644 --- a/input/reference_sets/main/Acetyl chloride.yml +++ b/input/reference_sets/main/Acetyl chloride.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -58.597679080164845 + value: -58.76862577209026 class: ThermoData xyz_dict: coords: @@ -63,7 +63,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -58.45503616132602 + value: -58.06961799603548 class: ThermoData xyz_dict: coords: @@ -112,7 +112,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -45.844313652837876 + value: -45.82473585320246 class: ThermoData xyz_dict: coords: @@ -210,7 +210,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -54.2080231043868 + value: -54.80252127370434 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Acetyl.yml b/input/reference_sets/main/Acetyl.yml index 9739ce78d5..90c270d813 100644 --- a/input/reference_sets/main/Acetyl.yml +++ b/input/reference_sets/main/Acetyl.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -2.6701324613160056 + value: -2.826808022590428 class: ThermoData xyz_dict: coords: @@ -58,7 +58,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -2.875769008542644 + value: -2.5167385747833264 class: ThermoData xyz_dict: coords: @@ -102,7 +102,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 12.0108576084705 + value: 12.021572917886413 class: ThermoData xyz_dict: coords: @@ -190,7 +190,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 0.8890074015400281 + value: 0.32107640344616856 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Acetylene.yml b/input/reference_sets/main/Acetylene.yml index 187cf8300c..673ef6f38d 100644 --- a/input/reference_sets/main/Acetylene.yml +++ b/input/reference_sets/main/Acetylene.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 55.450668696434924 + value: 55.27354554488152 class: ThermoData xyz_dict: coords: @@ -45,7 +45,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 55.04855611326993 + value: 55.27060321255672 class: ThermoData xyz_dict: coords: @@ -79,7 +79,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 77.03144399357294 + value: 77.04193560288631 class: ThermoData xyz_dict: coords: @@ -147,7 +147,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 63.391607215203976 + value: 62.74094245511086 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Adamantane.yml b/input/reference_sets/main/Adamantane.yml index 8e54b13fb1..5387a3053e 100644 --- a/input/reference_sets/main/Adamantane.yml +++ b/input/reference_sets/main/Adamantane.yml @@ -33,7 +33,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -32.80292185596729 + value: -33.5022934322633 class: ThermoData xyz_dict: coords: @@ -177,7 +177,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -34.58373702504003 + value: -32.573945763848165 class: ThermoData xyz_dict: coords: @@ -321,7 +321,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 54.35229085562208 + value: 54.427169816502726 class: ThermoData xyz_dict: coords: @@ -609,7 +609,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -16.608516281181238 + value: -19.056203073984125 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Allene.yml b/input/reference_sets/main/Allene.yml index 3f7df80434..58d3be9790 100644 --- a/input/reference_sets/main/Allene.yml +++ b/input/reference_sets/main/Allene.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 46.27372591178549 + value: 46.04254754423743 class: ThermoData xyz_dict: coords: @@ -63,7 +63,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 45.74322322198619 + value: 46.20144310130003 class: ThermoData xyz_dict: coords: @@ -112,7 +112,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 67.7049443838154 + value: 67.72116239904929 class: ThermoData xyz_dict: coords: @@ -210,7 +210,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 51.70103795321712 + value: 50.86270972340317 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Allyl.yml b/input/reference_sets/main/Allyl.yml index 7b99c34db6..660dee8a1c 100644 --- a/input/reference_sets/main/Allyl.yml +++ b/input/reference_sets/main/Allyl.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 40.57365097808852 + value: 40.374359115871506 class: ThermoData xyz_dict: coords: @@ -70,7 +70,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 40.07473674238073 + value: 40.619917566799494 class: ThermoData xyz_dict: coords: @@ -124,7 +124,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 58.055965194755224 + value: 58.07581753370925 class: ThermoData xyz_dict: coords: @@ -232,7 +232,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 44.07389505392339 + value: 43.370724141397076 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Amidogen.yml b/input/reference_sets/main/Amidogen.yml index b4d85ada54..408e40cf9d 100644 --- a/input/reference_sets/main/Amidogen.yml +++ b/input/reference_sets/main/Amidogen.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 44.7696785632623 + value: 44.820116568077346 class: ThermoData xyz_dict: coords: @@ -40,7 +40,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 44.44491671858235 + value: 44.608674061242624 class: ThermoData xyz_dict: coords: @@ -69,7 +69,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 39.890216195925106 + value: 39.890417157667365 class: ThermoData xyz_dict: coords: @@ -127,7 +127,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 42.21682263535917 + value: 42.41184454960997 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Aminomethyl.yml b/input/reference_sets/main/Aminomethyl.yml index c46c0d9437..c2e53e21f0 100644 --- a/input/reference_sets/main/Aminomethyl.yml +++ b/input/reference_sets/main/Aminomethyl.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 36.45399314147498 + value: 36.44389383613887 class: ThermoData xyz_dict: coords: @@ -58,7 +58,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 35.82876491352367 + value: 36.2442216112306 class: ThermoData xyz_dict: coords: @@ -102,7 +102,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 34.63156627915134 + value: 34.64244595797153 class: ThermoData xyz_dict: coords: @@ -190,7 +190,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 32.41446986151463 + value: 32.41560629261007 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Aminomethylium.yml b/input/reference_sets/main/Aminomethylium.yml index ff344e50e5..dd326b75c6 100644 --- a/input/reference_sets/main/Aminomethylium.yml +++ b/input/reference_sets/main/Aminomethylium.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 179.67411767915362 + value: 179.67154495732512 class: ThermoData xyz_dict: coords: @@ -57,7 +57,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 179.7831549349685 + value: 180.2435266551937 class: ThermoData xyz_dict: coords: @@ -101,7 +101,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 174.20668706197964 + value: 174.21256326880842 class: ThermoData xyz_dict: coords: @@ -189,7 +189,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 176.823515627045 + value: 176.8318757497119 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ammonia.yml b/input/reference_sets/main/Ammonia.yml index 5ffb919359..ed8fcdb458 100644 --- a/input/reference_sets/main/Ammonia.yml +++ b/input/reference_sets/main/Ammonia.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -10.041983815914326 + value: -9.9567831428926 class: ThermoData xyz_dict: coords: @@ -45,7 +45,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -10.473206568249292 + value: -10.17973715688471 class: ThermoData xyz_dict: coords: @@ -79,7 +79,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -13.662805618557224 + value: -13.66167284848641 class: ThermoData xyz_dict: coords: @@ -147,7 +147,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -12.618748614414896 + value: -12.285827419844315 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ammonium.yml b/input/reference_sets/main/Ammonium.yml index 52a4805748..16b29fbf45 100644 --- a/input/reference_sets/main/Ammonium.yml +++ b/input/reference_sets/main/Ammonium.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 151.54775313420126 + value: 151.6696534257224 class: ThermoData xyz_dict: coords: @@ -51,7 +51,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 151.68653884630166 + value: 152.1112088869441 class: ThermoData xyz_dict: coords: @@ -90,7 +90,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 136.77193548572762 + value: 136.77296436977372 class: ThermoData xyz_dict: coords: @@ -168,7 +168,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 146.25274416672198 + value: 146.72559490697245 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Aniline.yml b/input/reference_sets/main/Aniline.yml index aa83a02123..84b7ea900f 100644 --- a/input/reference_sets/main/Aniline.yml +++ b/input/reference_sets/main/Aniline.yml @@ -21,7 +21,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 22.435702344029565 + value: 21.899086568490187 class: ThermoData xyz_dict: coords: @@ -105,7 +105,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 20.54449355009722 + value: 21.501411578487858 class: ThermoData xyz_dict: coords: @@ -189,7 +189,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 76.27294976400981 + value: 76.31928008903195 class: ThermoData xyz_dict: coords: @@ -357,7 +357,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 32.05563614738346 + value: 30.139943200539125 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Anisole.yml b/input/reference_sets/main/Anisole.yml index 8d61907bb0..f671e9d972 100644 --- a/input/reference_sets/main/Anisole.yml +++ b/input/reference_sets/main/Anisole.yml @@ -23,7 +23,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -16.035002843557944 + value: -16.65218899339002 class: ThermoData xyz_dict: coords: @@ -117,7 +117,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -17.67558251459598 + value: -16.588841268751494 class: ThermoData xyz_dict: coords: @@ -211,7 +211,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 47.196397574114094 + value: 47.24673225603192 class: ThermoData xyz_dict: coords: @@ -399,7 +399,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -0.7927853828216854 + value: -3.004819986709306 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Azanide.yml b/input/reference_sets/main/Azanide.yml index de9f3629ed..e40bdf6b8a 100644 --- a/input/reference_sets/main/Azanide.yml +++ b/input/reference_sets/main/Azanide.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 28.97879697586686 + value: 29.029226871549415 class: ThermoData xyz_dict: coords: @@ -39,7 +39,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 27.42008346894539 + value: 27.577895710273417 class: ThermoData xyz_dict: coords: @@ -68,7 +68,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 65.4016661921462 + value: 65.40185869115541 class: ThermoData xyz_dict: coords: @@ -126,7 +126,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 39.22666399965644 + value: 39.421617440227756 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Benzaldehyde.yml b/input/reference_sets/main/Benzaldehyde.yml index 591e5a7eeb..4575f6a774 100644 --- a/input/reference_sets/main/Benzaldehyde.yml +++ b/input/reference_sets/main/Benzaldehyde.yml @@ -21,7 +21,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -8.20375111986288 + value: -8.887049086583266 class: ThermoData xyz_dict: coords: @@ -105,7 +105,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -9.77276814573113 + value: -8.87989560710471 class: ThermoData xyz_dict: coords: @@ -189,7 +189,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 60.942240933022 + value: 60.98698910969027 class: ThermoData xyz_dict: coords: @@ -357,7 +357,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 9.673332131450426 + value: 7.1884650370297525 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Benzene.yml b/input/reference_sets/main/Benzene.yml index c654182c25..f04cff4da3 100644 --- a/input/reference_sets/main/Benzene.yml +++ b/input/reference_sets/main/Benzene.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 20.667376421991285 + value: 20.130533602457156 class: ThermoData xyz_dict: coords: @@ -93,7 +93,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 19.222436218528834 + value: 20.047272242004144 class: ThermoData xyz_dict: coords: @@ -167,7 +167,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 77.50196860250612 + value: 77.53558823360575 class: ThermoData xyz_dict: coords: @@ -315,7 +315,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 33.62883290997585 + value: 31.671396203557983 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Benzenethiol.yml b/input/reference_sets/main/Benzenethiol.yml index eab156b5c7..f1285a0f6f 100644 --- a/input/reference_sets/main/Benzenethiol.yml +++ b/input/reference_sets/main/Benzenethiol.yml @@ -20,7 +20,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 26.512422311440833 + value: 25.951067784006877 class: ThermoData xyz_dict: coords: @@ -99,7 +99,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 25.947968711939993 + value: 26.757682854000254 class: ThermoData xyz_dict: coords: @@ -178,7 +178,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 89.2200114504477 + value: 89.26300083905357 class: ThermoData xyz_dict: coords: @@ -336,7 +336,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 41.35560062933186 + value: 39.33221342131121 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Benzyl.yml b/input/reference_sets/main/Benzyl.yml index 980ec3fb39..f9b9651be1 100644 --- a/input/reference_sets/main/Benzyl.yml +++ b/input/reference_sets/main/Benzyl.yml @@ -22,7 +22,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 51.12173289254703 + value: 50.48751046219394 class: ThermoData xyz_dict: coords: @@ -106,7 +106,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 49.537085884505444 + value: 50.471548518675576 class: ThermoData xyz_dict: coords: @@ -190,7 +190,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 114.10934196542748 + value: 114.15566478453785 class: ThermoData xyz_dict: coords: @@ -358,7 +358,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 65.07585607993697 + value: 62.79238580580458 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Benzylide.yml b/input/reference_sets/main/Benzylide.yml index 7b9ecd7d02..a96904ff63 100644 --- a/input/reference_sets/main/Benzylide.yml +++ b/input/reference_sets/main/Benzylide.yml @@ -21,7 +21,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 31.015640303502867 + value: 30.377834534339208 class: ThermoData xyz_dict: coords: @@ -105,7 +105,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 28.698903797671246 + value: 29.605719900894734 class: ThermoData xyz_dict: coords: @@ -189,7 +189,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 104.31672513847427 + value: 104.36600757016292 class: ThermoData xyz_dict: coords: @@ -357,7 +357,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 48.59423794178168 + value: 46.29920743147865 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Bicyclo1.1.0butane.yml b/input/reference_sets/main/Bicyclo1.1.0butane.yml index b9d1b90870..5d5c859cc3 100644 --- a/input/reference_sets/main/Bicyclo1.1.0butane.yml +++ b/input/reference_sets/main/Bicyclo1.1.0butane.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 54.377334669248796 + value: 54.09185037415683 class: ThermoData xyz_dict: coords: @@ -81,7 +81,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 53.40382956327593 + value: 54.12344540245256 class: ThermoData xyz_dict: coords: @@ -145,7 +145,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 83.91109125111892 + value: 83.93362317308173 class: ThermoData xyz_dict: coords: @@ -273,7 +273,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 57.379630721765785 + value: 56.353431039070635 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Bromine monochloride.yml b/input/reference_sets/main/Bromine monochloride.yml index 663e788f42..197d214e17 100644 --- a/input/reference_sets/main/Bromine monochloride.yml +++ b/input/reference_sets/main/Bromine monochloride.yml @@ -9,7 +9,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 0.9051058881001293 + value: 0.9085038458849495 class: ThermoData xyz_dict: coords: @@ -57,7 +57,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 1.974574897437383 + value: 1.9264490993242105 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Bromine monofluoride.yml b/input/reference_sets/main/Bromine monofluoride.yml index acccea3836..2fd5128b86 100644 --- a/input/reference_sets/main/Bromine monofluoride.yml +++ b/input/reference_sets/main/Bromine monofluoride.yml @@ -9,7 +9,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -17.997614221473473 + value: -17.994985489713685 class: ThermoData xyz_dict: coords: @@ -57,7 +57,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -16.799098415787892 + value: -17.340800222809083 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Bromine monoxide.yml b/input/reference_sets/main/Bromine monoxide.yml index a62b5a7557..b6549e0ba9 100644 --- a/input/reference_sets/main/Bromine monoxide.yml +++ b/input/reference_sets/main/Bromine monoxide.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 26.991393470789408 + value: 26.99376426328769 class: ThermoData xyz_dict: coords: @@ -58,7 +58,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 29.797793975160143 + value: 29.711859469420155 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Bromodifluoromethane.yml b/input/reference_sets/main/Bromodifluoromethane.yml index 8cc42da99c..9d62964802 100644 --- a/input/reference_sets/main/Bromodifluoromethane.yml +++ b/input/reference_sets/main/Bromodifluoromethane.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -95.92442669026045 + value: -95.90949158764026 class: ThermoData xyz_dict: coords: @@ -90,7 +90,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -104.95496484454014 + value: -106.34159820722664 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Bromotrichloromethane.yml b/input/reference_sets/main/Bromotrichloromethane.yml index 2d830ac303..c97112e60b 100644 --- a/input/reference_sets/main/Bromotrichloromethane.yml +++ b/input/reference_sets/main/Bromotrichloromethane.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 0.20271439112795167 + value: 0.22845670604555768 class: ThermoData xyz_dict: coords: @@ -90,7 +90,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -6.746273008544483 + value: -7.310750201182528 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Bromotrifluoromethane.yml b/input/reference_sets/main/Bromotrifluoromethane.yml index df57568a52..8374d16d1b 100644 --- a/input/reference_sets/main/Bromotrifluoromethane.yml +++ b/input/reference_sets/main/Bromotrifluoromethane.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -147.59988515461748 + value: -147.57879542919838 class: ThermoData xyz_dict: coords: @@ -90,7 +90,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -159.92853728673973 + value: -161.97256318872982 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Butanamide.yml b/input/reference_sets/main/Butanamide.yml index 585ff41b05..6376b81c13 100644 --- a/input/reference_sets/main/Butanamide.yml +++ b/input/reference_sets/main/Butanamide.yml @@ -22,7 +22,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -65.95762531708188 + value: -66.19354172283677 class: ThermoData xyz_dict: coords: @@ -111,7 +111,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -67.15839533873495 + value: -66.08102137403576 class: ThermoData xyz_dict: coords: @@ -200,7 +200,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -43.26153781741539 + value: -43.21963666980139 class: ThermoData xyz_dict: coords: @@ -378,7 +378,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -64.55366243690831 + value: -65.32362676378196 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Carbon dioxide.yml b/input/reference_sets/main/Carbon dioxide.yml index 696dca5458..43a6054a49 100644 --- a/input/reference_sets/main/Carbon dioxide.yml +++ b/input/reference_sets/main/Carbon dioxide.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -94.20787283946292 + value: -94.36251803787775 class: ThermoData xyz_dict: coords: @@ -39,7 +39,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -94.38306593497506 + value: -94.28758902673616 class: ThermoData xyz_dict: coords: @@ -68,7 +68,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -80.81923914646394 + value: -80.81333311570468 class: ThermoData xyz_dict: coords: @@ -126,7 +126,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -88.72556027193083 + value: -89.30279373311679 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Carbon disulfide.yml b/input/reference_sets/main/Carbon disulfide.yml index cb7b4af6e8..c30ca4cd34 100644 --- a/input/reference_sets/main/Carbon disulfide.yml +++ b/input/reference_sets/main/Carbon disulfide.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 26.015641199899658 + value: 25.860241906886152 class: ThermoData xyz_dict: coords: @@ -39,7 +39,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 26.811553691673446 + value: 26.857137260721284 class: ThermoData xyz_dict: coords: @@ -68,7 +68,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 36.9416401804242 + value: 36.94786683086404 class: ThermoData xyz_dict: coords: @@ -126,7 +126,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 34.362791862788654 + value: 33.784615790476344 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Carbon monoxide.yml b/input/reference_sets/main/Carbon monoxide.yml index 64cacbdcc3..684631ad75 100644 --- a/input/reference_sets/main/Carbon monoxide.yml +++ b/input/reference_sets/main/Carbon monoxide.yml @@ -9,7 +9,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -27.63104027313254 + value: -27.764918690287672 class: ThermoData xyz_dict: coords: @@ -33,7 +33,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -27.09994272363617 + value: -27.056367483196905 class: ThermoData xyz_dict: coords: @@ -57,7 +57,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -7.940166294262245 + value: -7.940140313792048 class: ThermoData xyz_dict: coords: @@ -105,7 +105,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -18.931324938303064 + value: -19.446508639316114 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Carbonic acid.yml b/input/reference_sets/main/Carbonic acid.yml index 704b40cbfa..d1a939084e 100644 --- a/input/reference_sets/main/Carbonic acid.yml +++ b/input/reference_sets/main/Carbonic acid.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -146.44390969166088 + value: -146.5537307061581 class: ThermoData xyz_dict: coords: @@ -57,7 +57,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -147.00416468268693 + value: -146.67956439361785 class: ThermoData xyz_dict: coords: @@ -101,7 +101,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -126.38765738710106 + value: -126.37047336220121 class: ThermoData xyz_dict: coords: @@ -189,7 +189,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -139.83313341002486 + value: -140.20042356663788 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Carbonoxidesulfide.yml b/input/reference_sets/main/Carbonoxidesulfide.yml index c58369abbb..e61ad5fc50 100644 --- a/input/reference_sets/main/Carbonoxidesulfide.yml +++ b/input/reference_sets/main/Carbonoxidesulfide.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -34.506812788565895 + value: -34.66427430698386 class: ThermoData xyz_dict: coords: @@ -39,7 +39,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -34.08905198110777 + value: -34.01736791747983 class: ThermoData xyz_dict: coords: @@ -68,7 +68,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -22.37059596808116 + value: -22.36244892325301 class: ThermoData xyz_dict: coords: @@ -126,7 +126,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -28.450195317691055 + value: -29.03033041606263 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chlorine fluoride.yml b/input/reference_sets/main/Chlorine fluoride.yml index 194d22b15f..cebbdfdb5a 100644 --- a/input/reference_sets/main/Chlorine fluoride.yml +++ b/input/reference_sets/main/Chlorine fluoride.yml @@ -9,7 +9,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -13.964591912435631 + value: -14.09903089412691 class: ThermoData xyz_dict: coords: @@ -33,7 +33,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -13.70136176079101 + value: -13.687437713186473 class: ThermoData xyz_dict: coords: @@ -57,7 +57,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -16.80842132413774 + value: -16.806288986059204 class: ThermoData xyz_dict: coords: @@ -105,7 +105,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -14.360484120133384 + value: -14.890106687508542 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chlorine monoxide.yml b/input/reference_sets/main/Chlorine monoxide.yml index 95ecd9df91..7fa5e13fe1 100644 --- a/input/reference_sets/main/Chlorine monoxide.yml +++ b/input/reference_sets/main/Chlorine monoxide.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 24.72408113151653 + value: 24.70350324912078 class: ThermoData xyz_dict: coords: @@ -34,7 +34,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 24.65016889224808 + value: 24.66613094127954 class: ThermoData xyz_dict: coords: @@ -58,7 +58,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 22.601621607214387 + value: 22.60347261567074 class: ThermoData xyz_dict: coords: @@ -106,7 +106,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 24.489023952710138 + value: 24.415034025491103 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chloro hypochlorite.yml b/input/reference_sets/main/Chloro hypochlorite.yml index aadce322a7..257d2319a3 100644 --- a/input/reference_sets/main/Chloro hypochlorite.yml +++ b/input/reference_sets/main/Chloro hypochlorite.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 17.692049861134905 + value: 17.659819331272 class: ThermoData xyz_dict: coords: @@ -39,7 +39,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 18.100443523151792 + value: 18.125944720174186 class: ThermoData xyz_dict: coords: @@ -68,7 +68,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 13.32939827471662 + value: 13.338457492868335 class: ThermoData xyz_dict: coords: @@ -126,7 +126,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 21.699697434057107 + value: 21.602014468575828 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chloroacetylene.yml b/input/reference_sets/main/Chloroacetylene.yml index d9c9d6a3a8..65549dcc6d 100644 --- a/input/reference_sets/main/Chloroacetylene.yml +++ b/input/reference_sets/main/Chloroacetylene.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 54.123540083325054 + value: 53.90430739895986 class: ThermoData xyz_dict: coords: @@ -45,7 +45,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 54.234680539340076 + value: 54.38180724114772 class: ThermoData xyz_dict: coords: @@ -79,7 +79,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 76.28544348371797 + value: 76.29687942834875 class: ThermoData xyz_dict: coords: @@ -147,7 +147,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 61.838812394880776 + value: 61.03062216471042 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chloroethane.yml b/input/reference_sets/main/Chloroethane.yml index 423f7d9bfc..e0e5b3ae56 100644 --- a/input/reference_sets/main/Chloroethane.yml +++ b/input/reference_sets/main/Chloroethane.yml @@ -15,7 +15,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -27.48982952330547 + value: -27.570661109035573 class: ThermoData xyz_dict: coords: @@ -69,7 +69,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -27.48707232526531 + value: -26.932593543248437 class: ThermoData xyz_dict: coords: @@ -123,7 +123,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -20.11770729250139 + value: -20.10079223808262 class: ThermoData xyz_dict: coords: @@ -231,7 +231,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -26.283212117186558 + value: -26.540152930494674 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chloroform.yml b/input/reference_sets/main/Chloroform.yml index 82c209ae34..bb6dd4fbe9 100644 --- a/input/reference_sets/main/Chloroform.yml +++ b/input/reference_sets/main/Chloroform.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -26.20461003891994 + value: -26.320795072260815 class: ThermoData xyz_dict: coords: @@ -51,7 +51,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -25.300042177043828 + value: -25.147512756566233 class: ThermoData xyz_dict: coords: @@ -90,7 +90,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -17.75363178678948 + value: -17.735047611169996 class: ThermoData xyz_dict: coords: @@ -168,7 +168,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -22.30144944031367 + value: -22.69060926393682 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chloroformyl.yml b/input/reference_sets/main/Chloroformyl.yml index 3fb0d17945..23a94f3599 100644 --- a/input/reference_sets/main/Chloroformyl.yml +++ b/input/reference_sets/main/Chloroformyl.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -5.8165445815914385 + value: -5.961848755725997 class: ThermoData xyz_dict: coords: @@ -40,7 +40,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -5.380839817648333 + value: -5.329550257861788 class: ThermoData xyz_dict: coords: @@ -69,7 +69,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 1.876166846005578 + value: 1.882508171194058 class: ThermoData xyz_dict: coords: @@ -127,7 +127,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -1.6334892948238322 + value: -2.1710360570754563 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chloromethane.yml b/input/reference_sets/main/Chloromethane.yml index d7cbb66690..608eefc306 100644 --- a/input/reference_sets/main/Chloromethane.yml +++ b/input/reference_sets/main/Chloromethane.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -20.39332716601452 + value: -20.414561765930237 class: ThermoData xyz_dict: coords: @@ -51,7 +51,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -20.265309774097624 + value: -19.947140971732257 class: ThermoData xyz_dict: coords: @@ -90,7 +90,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -19.084433466582503 + value: -19.078726018207 class: ThermoData xyz_dict: coords: @@ -168,7 +168,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -20.127759308235287 + value: -20.19148681888624 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chloromethyl.yml b/input/reference_sets/main/Chloromethyl.yml index a279e2f4a2..27e18cb865 100644 --- a/input/reference_sets/main/Chloromethyl.yml +++ b/input/reference_sets/main/Chloromethyl.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 26.918959170866707 + value: 26.860269342055542 class: ThermoData xyz_dict: coords: @@ -46,7 +46,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 27.017118860842917 + value: 27.206238864943842 class: ThermoData xyz_dict: coords: @@ -114,7 +114,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 26.705118987006006 + value: 26.501669125737955 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chloromethylene.yml b/input/reference_sets/main/Chloromethylene.yml index 1178872c4a..0c387ad1e8 100644 --- a/input/reference_sets/main/Chloromethylene.yml +++ b/input/reference_sets/main/Chloromethylene.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 75.24934611977733 + value: 75.1590446468665 class: ThermoData xyz_dict: coords: @@ -40,7 +40,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 75.5741557807094 + value: 75.66877734206675 class: ThermoData xyz_dict: coords: @@ -69,7 +69,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 83.0725983335209 + value: 83.07540862755445 class: ThermoData xyz_dict: coords: @@ -127,7 +127,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 79.55064673553338 + value: 79.21142664707031 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chlorooxy hypochlorite.yml b/input/reference_sets/main/Chlorooxy hypochlorite.yml index b464c817e5..12a364f50e 100644 --- a/input/reference_sets/main/Chlorooxy hypochlorite.yml +++ b/input/reference_sets/main/Chlorooxy hypochlorite.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 30.58965347839098 + value: 30.534489040219487 class: ThermoData xyz_dict: coords: @@ -45,7 +45,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 31.116150082504433 + value: 31.16125803632873 class: ThermoData xyz_dict: coords: @@ -79,7 +79,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 13.242896615212128 + value: 13.258467376663713 class: ThermoData xyz_dict: coords: @@ -147,7 +147,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 36.05674637615533 + value: 35.8959137554011 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chlorotrifluoromethane.yml b/input/reference_sets/main/Chlorotrifluoromethane.yml index 102cc6ca8c..24e9bab0e2 100644 --- a/input/reference_sets/main/Chlorotrifluoromethane.yml +++ b/input/reference_sets/main/Chlorotrifluoromethane.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -172.1472600263279 + value: -172.67836741523408 class: ThermoData xyz_dict: coords: @@ -51,7 +51,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -171.71807677033993 + value: -171.61136476434953 class: ThermoData xyz_dict: coords: @@ -90,7 +90,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -161.30755261238437 + value: -161.2864381269905 class: ThermoData xyz_dict: coords: @@ -168,7 +168,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -172.77495371590396 + value: -174.80696748386663 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyanato.yml b/input/reference_sets/main/Cyanato.yml index a3b5a6289a..1d196188e4 100644 --- a/input/reference_sets/main/Cyanato.yml +++ b/input/reference_sets/main/Cyanato.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 30.844373107859298 + value: 30.68119685941626 class: ThermoData xyz_dict: coords: @@ -40,7 +40,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 30.5351366599644 + value: 30.61533661139683 class: ThermoData xyz_dict: coords: @@ -69,7 +69,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 34.41634037925746 + value: 34.42329139848944 class: ThermoData xyz_dict: coords: @@ -127,7 +127,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 31.551826844000765 + value: 30.9459391260523 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyanic acid.yml b/input/reference_sets/main/Cyanic acid.yml index 4bb8251348..90b5bcaa78 100644 --- a/input/reference_sets/main/Cyanic acid.yml +++ b/input/reference_sets/main/Cyanic acid.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -2.8009776580324317 + value: -2.929588995195476 class: ThermoData xyz_dict: coords: @@ -45,7 +45,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -3.321703902280895 + value: -3.1434957013727285 class: ThermoData xyz_dict: coords: @@ -79,7 +79,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 9.17101682533384 + value: 9.179274369629333 class: ThermoData xyz_dict: coords: @@ -147,7 +147,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 1.7582450915782721 + value: 1.289726035881346 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyanic fluoride.yml b/input/reference_sets/main/Cyanic fluoride.yml index 91674c1407..3bbee0ab5b 100644 --- a/input/reference_sets/main/Cyanic fluoride.yml +++ b/input/reference_sets/main/Cyanic fluoride.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 1.6589069349738057 + value: 1.3850289111543077 class: ThermoData xyz_dict: coords: @@ -39,7 +39,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 1.2926439624764583 + value: 1.3671437706067466 class: ThermoData xyz_dict: coords: @@ -68,7 +68,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 9.297404726793971 + value: 9.301803597939374 class: ThermoData xyz_dict: coords: @@ -126,7 +126,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 3.6491330131753537 + value: 2.5902713376255115 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyanide.yml b/input/reference_sets/main/Cyanide.yml index d3ce4b3796..f9b4ac3bcd 100644 --- a/input/reference_sets/main/Cyanide.yml +++ b/input/reference_sets/main/Cyanide.yml @@ -9,7 +9,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 16.53786024944526 + value: 16.39672860790854 class: ThermoData xyz_dict: coords: @@ -33,7 +33,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 15.9166769619576 + value: 15.958968945345099 class: ThermoData xyz_dict: coords: @@ -57,7 +57,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 48.84127631467296 + value: 48.84131001317325 class: ThermoData xyz_dict: coords: @@ -105,7 +105,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 23.205888347215936 + value: 22.66280732508889 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyanogen chloride.yml b/input/reference_sets/main/Cyanogen chloride.yml index 512c80ea1b..1db4a94e86 100644 --- a/input/reference_sets/main/Cyanogen chloride.yml +++ b/input/reference_sets/main/Cyanogen chloride.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 31.465357256684506 + value: 31.313519987068695 class: ThermoData xyz_dict: coords: @@ -39,7 +39,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 31.795177612280828 + value: 31.857777410173714 class: ThermoData xyz_dict: coords: @@ -68,7 +68,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 40.22858574052863 + value: 40.23431406028583 class: ThermoData xyz_dict: coords: @@ -126,7 +126,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 35.855932655989854 + value: 35.290024847667695 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyanogen.yml b/input/reference_sets/main/Cyanogen.yml index d933f4f227..a38a40d626 100644 --- a/input/reference_sets/main/Cyanogen.yml +++ b/input/reference_sets/main/Cyanogen.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 74.33904077655139 + value: 74.04389027453632 class: ThermoData xyz_dict: coords: @@ -45,7 +45,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 73.76631644382114 + value: 73.88633787867275 class: ThermoData xyz_dict: coords: @@ -79,7 +79,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 92.25172150612535 + value: 92.26288308668856 class: ThermoData xyz_dict: coords: @@ -147,7 +147,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 83.32123108908772 + value: 82.22223152531038 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyclobutane.yml b/input/reference_sets/main/Cyclobutane.yml index 1d50e48d06..51e9a98566 100644 --- a/input/reference_sets/main/Cyclobutane.yml +++ b/input/reference_sets/main/Cyclobutane.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 6.509408095980032 + value: 6.293584301480983 class: ThermoData xyz_dict: coords: @@ -93,7 +93,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 5.8071862281646585 + value: 6.7325839098869285 class: ThermoData xyz_dict: coords: @@ -167,7 +167,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 31.50618357582161 + value: 31.531041545626273 class: ThermoData xyz_dict: coords: @@ -315,7 +315,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 9.080558123010317 + value: 8.330421032384907 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyclobutene.yml b/input/reference_sets/main/Cyclobutene.yml index 392f1cb81d..c855380996 100644 --- a/input/reference_sets/main/Cyclobutene.yml +++ b/input/reference_sets/main/Cyclobutene.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 38.87814797183097 + value: 38.59338065067307 class: ThermoData xyz_dict: coords: @@ -81,7 +81,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 38.11414920662461 + value: 38.83438623264942 class: ThermoData xyz_dict: coords: @@ -145,7 +145,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 70.55745875613813 + value: 70.57947085550278 class: ThermoData xyz_dict: coords: @@ -273,7 +273,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 44.74278423974921 + value: 43.71731665771815 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyclobutylamine.yml b/input/reference_sets/main/Cyclobutylamine.yml index 9b3b70c737..1e4415a9dc 100644 --- a/input/reference_sets/main/Cyclobutylamine.yml +++ b/input/reference_sets/main/Cyclobutylamine.yml @@ -21,7 +21,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 10.422555001217065 + value: 10.208223086218904 class: ThermoData xyz_dict: coords: @@ -105,7 +105,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 9.28076365835436 + value: 10.339944446553607 class: ThermoData xyz_dict: coords: @@ -189,7 +189,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 35.025928177648005 + value: 35.06193910849967 class: ThermoData xyz_dict: coords: @@ -357,7 +357,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 11.147613563373184 + value: 10.440337549066824 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyclohexane.yml b/input/reference_sets/main/Cyclohexane.yml index 2b8d67a647..00209d4390 100644 --- a/input/reference_sets/main/Cyclohexane.yml +++ b/input/reference_sets/main/Cyclohexane.yml @@ -25,7 +25,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -29.419296496214752 + value: -29.752525630756768 class: ThermoData xyz_dict: coords: @@ -129,7 +129,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.420844231477545 + value: -29.01085859703334 class: ThermoData xyz_dict: coords: @@ -233,7 +233,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 10.324196663253701 + value: 10.36938889489889 class: ThermoData xyz_dict: coords: @@ -441,7 +441,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -23.712419178457946 + value: -24.846725985303475 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyclohexanone.yml b/input/reference_sets/main/Cyclohexanone.yml index 0931524bbb..5195c179c9 100644 --- a/input/reference_sets/main/Cyclohexanone.yml +++ b/input/reference_sets/main/Cyclohexanone.yml @@ -24,7 +24,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -54.74912394021075 + value: -55.171053238361615 class: ThermoData xyz_dict: coords: @@ -123,7 +123,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -55.85716568758956 + value: -54.61214519287027 class: ThermoData xyz_dict: coords: @@ -222,7 +222,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -7.177925251890391 + value: -7.1308327220456125 class: ThermoData xyz_dict: coords: @@ -420,7 +420,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -45.887544991771065 + value: -47.358482423969306 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyclopentadiene.yml b/input/reference_sets/main/Cyclopentadiene.yml index dcd37e0945..386773f8b6 100644 --- a/input/reference_sets/main/Cyclopentadiene.yml +++ b/input/reference_sets/main/Cyclopentadiene.yml @@ -18,7 +18,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 32.69533353130097 + value: 32.28339069154382 class: ThermoData xyz_dict: coords: @@ -87,7 +87,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 31.705683144404276 + value: 32.47110600399204 class: ThermoData xyz_dict: coords: @@ -156,7 +156,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 79.49269633107332 + value: 79.52218692639194 class: ThermoData xyz_dict: coords: @@ -294,7 +294,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 43.34396859105278 + value: 41.851800992629805 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyclopentanamine.yml b/input/reference_sets/main/Cyclopentanamine.yml index 1c7a8afe5c..c3f44fc3d7 100644 --- a/input/reference_sets/main/Cyclopentanamine.yml +++ b/input/reference_sets/main/Cyclopentanamine.yml @@ -24,7 +24,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -13.019753943982485 + value: -13.289269477000968 class: ThermoData xyz_dict: coords: @@ -123,7 +123,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -14.281121193910087 + value: -12.970349869768906 class: ThermoData xyz_dict: coords: @@ -222,7 +222,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 20.928536395857375 + value: 20.972286983477016 class: ThermoData xyz_dict: coords: @@ -420,7 +420,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -9.993179571791439 + value: -10.88907085212384 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyclopentane.yml b/input/reference_sets/main/Cyclopentane.yml index 8c2a3546b5..e77e398ae7 100644 --- a/input/reference_sets/main/Cyclopentane.yml +++ b/input/reference_sets/main/Cyclopentane.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -19.041441448876505 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1428829358 + - 0.6096578893 + - -0.0599394274 + - - -0.2603995722 + - 1.2653258686 + - -0.0809706542 + - - -1.2562539989 + - 0.1321339476 + - 0.2114452196 + - - -0.5350537047 + - -1.1273758866 + - -0.2647468588 + - - 0.9031839637 + - -0.8892755265 + - 0.1940524706 + - - 1.7896825717 + - 1.0472250624 + - 0.7018382214 + - - 1.6452725158 + - 0.759577279 + - -1.0176399355 + - - -0.4608183247 + - 1.6946907835 + - -1.0650385858 + - - -0.3471564165 + - 2.080510275 + - 0.6387235631 + - - -2.2237610462 + - 0.2862615638 + - -0.2693501178 + - - -1.4385270211 + - 0.058681708 + - 1.2880106822 + - - -0.9660702473 + - -2.0482606704 + - 0.1323491012 + - - -0.5747451777 + - -1.1899796851 + - -1.357392715 + - - 1.6291267835 + - -1.5258566786 + - -0.3142761343 + - - 0.98083862 + - -1.105647392 + - 1.2637314214 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -194,6 +283,95 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -15.106587423153702 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1428829358 + - 0.6096578893 + - -0.0599394274 + - - -0.2603995722 + - 1.2653258686 + - -0.0809706542 + - - -1.2562539989 + - 0.1321339476 + - 0.2114452196 + - - -0.5350537047 + - -1.1273758866 + - -0.2647468588 + - - 0.9031839637 + - -0.8892755265 + - 0.1940524706 + - - 1.7896825717 + - 1.0472250624 + - 0.7018382214 + - - 1.6452725158 + - 0.759577279 + - -1.0176399355 + - - -0.4608183247 + - 1.6946907835 + - -1.0650385858 + - - -0.3471564165 + - 2.080510275 + - 0.6387235631 + - - -2.2237610462 + - 0.2862615638 + - -0.2693501178 + - - -1.4385270211 + - 0.058681708 + - 1.2880106822 + - - -0.9660702473 + - -2.0482606704 + - 0.1323491012 + - - -0.5747451777 + - -1.1899796851 + - -1.357392715 + - - 1.6291267835 + - -1.5258566786 + - -0.3142761343 + - - 0.98083862 + - -1.105647392 + - 1.2637314214 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Cyclopentanethiol.yml b/input/reference_sets/main/Cyclopentanethiol.yml index 4e58249158..2196d89164 100644 --- a/input/reference_sets/main/Cyclopentanethiol.yml +++ b/input/reference_sets/main/Cyclopentanethiol.yml @@ -23,7 +23,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -12.95544068433957 + value: -13.253216086504024 class: ThermoData xyz_dict: coords: @@ -117,7 +117,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -13.055392665926 + value: -11.898450944786013 class: ThermoData xyz_dict: coords: @@ -211,7 +211,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 27.099421778681172 + value: 27.142633115492217 class: ThermoData xyz_dict: coords: @@ -399,7 +399,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -6.242668305837455 + value: -7.249275806354662 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyclopentene.yml b/input/reference_sets/main/Cyclopentene.yml index b0c62fa9cc..311086f4ba 100644 --- a/input/reference_sets/main/Cyclopentene.yml +++ b/input/reference_sets/main/Cyclopentene.yml @@ -20,7 +20,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 8.683346675143133 + value: 8.34191732728193 class: ThermoData xyz_dict: coords: @@ -99,7 +99,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 7.8148091637016455 + value: 8.786096333644437 class: ThermoData xyz_dict: coords: @@ -178,7 +178,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 49.0561125717331 + value: 49.08693434695841 class: ThermoData xyz_dict: coords: @@ -336,7 +336,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 16.318177277440046 + value: 15.102503602949394 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cycloprop-1-enyl.yml b/input/reference_sets/main/Cycloprop-1-enyl.yml index ab81b4d306..3f5ba1b794 100644 --- a/input/reference_sets/main/Cycloprop-1-enyl.yml +++ b/input/reference_sets/main/Cycloprop-1-enyl.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 124.98491180183402 + value: 124.72089636498322 class: ThermoData xyz_dict: coords: @@ -58,7 +58,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 124.53434835215792 + value: 124.8914492221464 class: ThermoData xyz_dict: coords: @@ -102,7 +102,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 148.60187052682818 + value: 148.61484248179377 class: ThermoData xyz_dict: coords: @@ -190,7 +190,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 131.2275865142746 + value: 130.25738591243612 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cycloprop-2-enyl.yml b/input/reference_sets/main/Cycloprop-2-enyl.yml index c67c782221..08b6c3d70d 100644 --- a/input/reference_sets/main/Cycloprop-2-enyl.yml +++ b/input/reference_sets/main/Cycloprop-2-enyl.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 116.62172031609533 + value: 116.3578007171885 class: ThermoData xyz_dict: coords: @@ -58,7 +58,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 115.89106633960442 + value: 116.24428381724799 class: ThermoData xyz_dict: coords: @@ -102,7 +102,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 140.10166489920033 + value: 140.11516368986858 class: ThermoData xyz_dict: coords: @@ -190,7 +190,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 120.235829302963 + value: 119.26161475638693 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyclopropane.yml b/input/reference_sets/main/Cyclopropane.yml index 3b4ac35c4a..e9b1eb36b6 100644 --- a/input/reference_sets/main/Cyclopropane.yml +++ b/input/reference_sets/main/Cyclopropane.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 13.461846794017767 + value: 13.302463994686404 class: ThermoData xyz_dict: coords: @@ -75,7 +75,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 12.753408689119517 + value: 13.43427678844647 class: ThermoData xyz_dict: coords: @@ -134,7 +134,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 30.71625225677829 + value: 30.732735114264237 class: ThermoData xyz_dict: coords: @@ -252,7 +252,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 14.28426714657838 + value: 13.724147446185532 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyclopropanecarbonitrile.yml b/input/reference_sets/main/Cyclopropanecarbonitrile.yml index e008703a10..0ea3aa5541 100644 --- a/input/reference_sets/main/Cyclopropanecarbonitrile.yml +++ b/input/reference_sets/main/Cyclopropanecarbonitrile.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 45.77788518169175 + value: 45.42903338306037 class: ThermoData xyz_dict: coords: @@ -81,7 +81,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 44.66476085624766 + value: 45.32745284259769 class: ThermoData xyz_dict: coords: @@ -145,7 +145,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 77.45811202655092 + value: 77.48527312460912 class: ThermoData xyz_dict: coords: @@ -273,7 +273,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 51.25347539112384 + value: 49.99872032350952 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyclopropene.yml b/input/reference_sets/main/Cyclopropene.yml index 9e86158646..28e34b563a 100644 --- a/input/reference_sets/main/Cyclopropene.yml +++ b/input/reference_sets/main/Cyclopropene.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 68.5313541385977 + value: 68.3031602141886 class: ThermoData xyz_dict: coords: @@ -63,7 +63,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 67.91400467692222 + value: 68.38368621102518 class: ThermoData xyz_dict: coords: @@ -112,7 +112,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 91.27524586498336 + value: 91.28926237715078 class: ThermoData xyz_dict: coords: @@ -210,7 +210,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 72.82406377880181 + value: 71.98869982522866 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyclopropenylidene.yml b/input/reference_sets/main/Cyclopropenylidene.yml index bc6f02f11c..b5da5261c7 100644 --- a/input/reference_sets/main/Cyclopropenylidene.yml +++ b/input/reference_sets/main/Cyclopropenylidene.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 118.30127704460627 + value: 118.00681214730398 class: ThermoData xyz_dict: coords: @@ -51,7 +51,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 117.78690002853784 + value: 118.05849140690816 class: ThermoData xyz_dict: coords: @@ -90,7 +90,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 149.5400818755484 + value: 149.5487345457393 class: ThermoData xyz_dict: coords: @@ -168,7 +168,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 124.00959303820669 + value: 122.90166406859761 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Diazenyl.yml b/input/reference_sets/main/Diazenyl.yml index 3e27012699..78d4a2fe34 100644 --- a/input/reference_sets/main/Diazenyl.yml +++ b/input/reference_sets/main/Diazenyl.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 60.198739347224745 + value: 60.19037001102834 class: ThermoData xyz_dict: coords: @@ -40,7 +40,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 59.928971647807025 + value: 60.04434781359226 class: ThermoData xyz_dict: coords: @@ -69,7 +69,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 49.629270926909406 + value: 49.630193056863554 class: ThermoData xyz_dict: coords: @@ -127,7 +127,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 55.45780764533381 + value: 55.42945386921028 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Diazynium.yml b/input/reference_sets/main/Diazynium.yml index af601fbee8..3119fa11fd 100644 --- a/input/reference_sets/main/Diazynium.yml +++ b/input/reference_sets/main/Diazynium.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 247.32739790185332 + value: 247.31748814301804 class: ThermoData xyz_dict: coords: @@ -39,7 +39,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 247.94295807946006 + value: 248.0685584014981 class: ThermoData xyz_dict: coords: @@ -68,7 +68,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 240.34883632914585 + value: 240.3513578088925 class: ThermoData xyz_dict: coords: @@ -126,7 +126,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 246.85806680391997 + value: 246.82750647116936 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dibromine.yml b/input/reference_sets/main/Dibromine.yml index b709c64282..06f513c11d 100644 --- a/input/reference_sets/main/Dibromine.yml +++ b/input/reference_sets/main/Dibromine.yml @@ -9,7 +9,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 4.064397447414653 + value: 4.067652500073644 class: ThermoData xyz_dict: coords: @@ -57,7 +57,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 4.532908010641957 + value: 4.473232189191605 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dibromophosgene.yml b/input/reference_sets/main/Dibromophosgene.yml index 5124e31a10..415bfe8d5d 100644 --- a/input/reference_sets/main/Dibromophosgene.yml +++ b/input/reference_sets/main/Dibromophosgene.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -20.947165954826694 + value: -20.93220062206725 class: ThermoData xyz_dict: coords: @@ -79,7 +79,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -26.334584697010406 + value: -26.922018877377486 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dichlorine.yml b/input/reference_sets/main/Dichlorine.yml index 5edb416bd3..06825346cd 100644 --- a/input/reference_sets/main/Dichlorine.yml +++ b/input/reference_sets/main/Dichlorine.yml @@ -9,7 +9,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 0.014451326911147977 + value: 0.0025335258268591905 class: ThermoData xyz_dict: coords: @@ -33,7 +33,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -0.1382704625282193 + value: -0.13012800825824117 class: ThermoData xyz_dict: coords: @@ -57,7 +57,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -1.3452682321784095 + value: -1.3419636114215037 class: ThermoData xyz_dict: coords: @@ -105,7 +105,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -0.136962629607007 + value: -0.17317103692834623 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dichloroacetylene.yml b/input/reference_sets/main/Dichloroacetylene.yml index 9b72f38bdd..934f0a232f 100644 --- a/input/reference_sets/main/Dichloroacetylene.yml +++ b/input/reference_sets/main/Dichloroacetylene.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 55.232617941059026 + value: 54.966202752548604 class: ThermoData xyz_dict: coords: @@ -45,7 +45,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 55.935773674604285 + value: 56.0149171734261 class: ThermoData xyz_dict: coords: @@ -79,7 +79,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 78.27375699849837 + value: 78.29054613493858 class: ThermoData xyz_dict: coords: @@ -147,7 +147,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 62.9368547974412 + value: 61.96634349108143 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dichloromethane.yml b/input/reference_sets/main/Dichloromethane.yml index 05c5fffde7..995eb09e01 100644 --- a/input/reference_sets/main/Dichloromethane.yml +++ b/input/reference_sets/main/Dichloromethane.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -23.851978917030632 + value: -23.919780154949404 class: ThermoData xyz_dict: coords: @@ -51,7 +51,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -23.391214110491063 + value: -23.14850997397003 class: ThermoData xyz_dict: coords: @@ -90,7 +90,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -19.299615979306036 + value: -19.288198133855364 class: ThermoData xyz_dict: coords: @@ -168,7 +168,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -22.23029901837291 + value: -22.455880024315533 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dichloromethyl.yml b/input/reference_sets/main/Dichloromethyl.yml index 3f9f4d0e4b..18a96ef9d9 100644 --- a/input/reference_sets/main/Dichloromethyl.yml +++ b/input/reference_sets/main/Dichloromethyl.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 20.01864513914241 + value: 19.91427459328382 class: ThermoData xyz_dict: coords: @@ -46,7 +46,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 20.43777291354055 + value: 20.559039815903464 class: ThermoData xyz_dict: coords: @@ -80,7 +80,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 25.036291521479654 + value: 25.047510386909106 class: ThermoData xyz_dict: coords: @@ -148,7 +148,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 20.40945922034719 + value: 20.044165010789456 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dichloromethylene.yml b/input/reference_sets/main/Dichloromethylene.yml index ef743a63bb..64a3deb443 100644 --- a/input/reference_sets/main/Dichloromethylene.yml +++ b/input/reference_sets/main/Dichloromethylene.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 52.931788099965445 + value: 52.79503311132779 class: ThermoData xyz_dict: coords: @@ -40,7 +40,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 53.70340803951879 + value: 53.73154952254565 class: ThermoData xyz_dict: coords: @@ -69,7 +69,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 59.99914551247166 + value: 60.00754436337004 class: ThermoData xyz_dict: coords: @@ -127,7 +127,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 58.361150261175105 + value: 57.86012849335628 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Diethyl sulfoxide.yml b/input/reference_sets/main/Diethyl sulfoxide.yml index e1e009c7dc..a2c1fe5dae 100644 --- a/input/reference_sets/main/Diethyl sulfoxide.yml +++ b/input/reference_sets/main/Diethyl sulfoxide.yml @@ -23,7 +23,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -49.85637306399633 + value: -50.05402725331758 class: ThermoData xyz_dict: coords: @@ -117,7 +117,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -49.27315472999937 + value: -48.149029532562224 class: ThermoData xyz_dict: coords: @@ -211,7 +211,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -12.56487049822273 + value: -12.517924409306094 class: ThermoData xyz_dict: coords: @@ -399,7 +399,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -41.75054921852731 + value: -42.35879096657439 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Diethylhydroxylamine.yml b/input/reference_sets/main/Diethylhydroxylamine.yml index cd7ecd4e20..c42e54803c 100644 --- a/input/reference_sets/main/Diethylhydroxylamine.yml +++ b/input/reference_sets/main/Diethylhydroxylamine.yml @@ -24,7 +24,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -28.602750017541492 + value: -28.772544309549698 class: ThermoData xyz_dict: coords: @@ -123,7 +123,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -29.634102866638173 + value: -28.374072245608268 class: ThermoData xyz_dict: coords: @@ -222,7 +222,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -11.431707643567549 + value: -11.38311216496373 class: ThermoData xyz_dict: coords: @@ -420,7 +420,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -26.71615115313862 + value: -27.213687520320445 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Difluorine.yml b/input/reference_sets/main/Difluorine.yml index 673eccba48..6b49a69741 100644 --- a/input/reference_sets/main/Difluorine.yml +++ b/input/reference_sets/main/Difluorine.yml @@ -9,7 +9,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 0.7037812030852666 + value: 0.4467302423579861 class: ThermoData xyz_dict: coords: @@ -33,7 +33,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 0.6423018409407416 + value: 0.6624729037388452 class: ThermoData xyz_dict: coords: @@ -57,7 +57,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -5.002957678305598 + value: -5.001729541970344 class: ThermoData xyz_dict: coords: @@ -105,7 +105,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -1.2363169265407195 + value: -2.2594507091911638 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Difluorodichloromethane.yml b/input/reference_sets/main/Difluorodichloromethane.yml index 48a13d0f49..dd9c786011 100644 --- a/input/reference_sets/main/Difluorodichloromethane.yml +++ b/input/reference_sets/main/Difluorodichloromethane.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -120.86317964808755 + value: -121.27276260138458 class: ThermoData xyz_dict: coords: @@ -51,7 +51,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -119.91443565284412 + value: -119.82606285889325 class: ThermoData xyz_dict: coords: @@ -90,7 +90,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -109.43944733031269 + value: -109.41644960576613 class: ThermoData xyz_dict: coords: @@ -168,7 +168,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -119.6014387909186 + value: -121.14129604845601 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Difluorodioxidane.yml b/input/reference_sets/main/Difluorodioxidane.yml index 964f44fa01..e910408106 100644 --- a/input/reference_sets/main/Difluorodioxidane.yml +++ b/input/reference_sets/main/Difluorodioxidane.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 9.635743638488975 + value: 9.334527529912679 class: ThermoData xyz_dict: coords: @@ -45,7 +45,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 9.751648872683823 + value: 9.814926084502641 class: ThermoData xyz_dict: coords: @@ -79,7 +79,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -14.73974686085861 + value: -14.72507479590364 class: ThermoData xyz_dict: coords: @@ -147,7 +147,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 9.064804592469853 + value: 7.91504748761921 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Difluoromethylene.yml b/input/reference_sets/main/Difluoromethylene.yml index ceba3dc0d8..a6252b7897 100644 --- a/input/reference_sets/main/Difluoromethylene.yml +++ b/input/reference_sets/main/Difluoromethylene.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -47.91624152698213 + value: -48.29615478710695 class: ThermoData xyz_dict: coords: @@ -40,7 +40,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -47.75969644145237 + value: -47.704182932215765 class: ThermoData xyz_dict: coords: @@ -69,7 +69,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -37.60481033480398 + value: -37.60021817158959 class: ThermoData xyz_dict: coords: @@ -127,7 +127,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -46.61549006434637 + value: -48.10144552409152 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Difluorophosgene.yml b/input/reference_sets/main/Difluorophosgene.yml index 17ad5c9f38..c1630e7b55 100644 --- a/input/reference_sets/main/Difluorophosgene.yml +++ b/input/reference_sets/main/Difluorophosgene.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -145.9909751290948 + value: -146.39199999187795 class: ThermoData xyz_dict: coords: @@ -45,7 +45,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -146.16479595745488 + value: -146.05389447874242 class: ThermoData xyz_dict: coords: @@ -79,7 +79,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -135.3899827579287 + value: -135.37955343256164 class: ThermoData xyz_dict: coords: @@ -147,7 +147,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -145.15734048904918 + value: -146.70562860457304 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dihydro-2-(3H)-thiophenone.yml b/input/reference_sets/main/Dihydro-2-(3H)-thiophenone.yml index 0407250ced..816a3f72ae 100644 --- a/input/reference_sets/main/Dihydro-2-(3H)-thiophenone.yml +++ b/input/reference_sets/main/Dihydro-2-(3H)-thiophenone.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -42.241109201071964 + value: -42.57154592652389 class: ThermoData xyz_dict: coords: @@ -93,7 +93,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -42.082901864200345 + value: -41.3059160008781 class: ThermoData xyz_dict: coords: @@ -167,7 +167,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -4.98092479229961 + value: -4.944009703352777 class: ThermoData xyz_dict: coords: @@ -315,7 +315,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -33.242295356524295 + value: -34.39545610846338 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dihydro-3-(2H)-thiophenone.yml b/input/reference_sets/main/Dihydro-3-(2H)-thiophenone.yml index a8d3663cbf..54307d8be9 100644 --- a/input/reference_sets/main/Dihydro-3-(2H)-thiophenone.yml +++ b/input/reference_sets/main/Dihydro-3-(2H)-thiophenone.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -33.63258956723151 + value: -33.96275297608691 class: ThermoData xyz_dict: coords: @@ -93,7 +93,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -33.62245185619068 + value: -32.85315598496959 class: ThermoData xyz_dict: coords: @@ -167,7 +167,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 5.839473100987926 + value: 5.875954954548871 class: ThermoData xyz_dict: coords: @@ -315,7 +315,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -25.06698062913333 + value: -26.220470245130535 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dihydrogen.yml b/input/reference_sets/main/Dihydrogen.yml index 817c317412..36c1c42927 100644 --- a/input/reference_sets/main/Dihydrogen.yml +++ b/input/reference_sets/main/Dihydrogen.yml @@ -9,7 +9,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 0.00879296155638677 + value: 0.081263220359609 class: ThermoData xyz_dict: coords: @@ -33,7 +33,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 0.24061025875957348 + value: 0.32685290722198723 class: ThermoData xyz_dict: coords: @@ -57,7 +57,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -8.526122583518188 + value: -8.526122581696823 class: ThermoData xyz_dict: coords: @@ -105,7 +105,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -0.16749830148486178 + value: 0.11140420252333533 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dilithium Oxide.yml b/input/reference_sets/main/Dilithium Oxide.yml new file mode 100644 index 0000000000..78de91a980 --- /dev/null +++ b/input/reference_sets/main/Dilithium Oxide.yml @@ -0,0 +1,114 @@ +RMG_version: 3.1.0 +adjacency_list: | + 1 Li u0 p0 c0 {2,S} + 2 O u0 p2 c0 {1,S} {3,S} + 3 Li u0 p0 c0 {2,S} +calculated_data: + # ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) + # : class: CalculatedDataEntry + # thermo_data: + # H298: + # class: ScalarQuantity + # units: kcal/mol + # value: -35.983204118464926 + # class: ThermoData + # xyz_dict: + # coords: + # class: np_array + # object: + # - - -0.0 + # - -0.0002298 + # - 1.61588839 + # - - 0.0 + # - 0.00017235 + # - -3.0e-08 + # - - -0.0 + # - -0.0002298 + # - -1.61588831 + # isotopes: + # - 7 + # - 16 + # - 7 + # symbols: + # - Li + # - O + # - Li + # LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + # class: CalculatedDataEntry + # thermo_data: + # H298: + # class: ScalarQuantity + # units: kcal/mol + # value: -31.34597418576132 + # class: ThermoData + # xyz_dict: + # coords: + # class: np_array + # object: + # - - 0.0 + # - -0.0002411 + # - 1.61588149 + # - - 0.0 + # - 0.00016106 + # - -6.93e-06 + # - - 0.0 + # - -0.00024108 + # - -1.61589521 + # isotopes: + # - 7 + # - 16 + # - 7 + # symbols: + # - Li + # - O + # - Li +charge: 0 +class: ReferenceSpecies +datetime: 2021-09-25 15:51 +default_xyz_chemistry: + basis: def2tzvp + class: LevelOfTheory + method: wb97xd3 + software: qchem +formula: Li2O +inchi: InChI=1/2Li.O/rLi2O/c1-3-2 +inchi_key: XZIUWXMPQBQHMC-UHFFFAOYSA-N +index: 429 +label: Dilithium Oxide +molecular_weight: + class: ScalarQuantity + units: amu + value: 29.881401626166074 +multiplicity: 1 +preferred_reference: CCCBDB +reference_data: + CCCBDB: + class: ReferenceDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kJ/mol + value: -166.94 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.0 + - - 0.0 + - 0.0 + - 1.606 + - - 0.0 + - 0.0 + - -1.606 + isotopes: + - 16 + - 7 + - 7 + symbols: + - O + - Li + - Li +smiles: '[Li]O[Li]' diff --git a/input/reference_sets/main/Dimethoxymethane.yml b/input/reference_sets/main/Dimethoxymethane.yml index 31812d920c..810e32b0c5 100644 --- a/input/reference_sets/main/Dimethoxymethane.yml +++ b/input/reference_sets/main/Dimethoxymethane.yml @@ -20,7 +20,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -84.59380347221105 + value: -84.72452558788034 class: ThermoData xyz_dict: coords: @@ -99,7 +99,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -85.1844701019982 + value: -84.24423467819611 class: ThermoData xyz_dict: coords: @@ -178,7 +178,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -69.7789642302677 + value: -69.74900749860251 class: ThermoData xyz_dict: coords: @@ -336,7 +336,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -79.25175853872032 + value: -79.65918133349558 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dimethyl disulfide.yml b/input/reference_sets/main/Dimethyl disulfide.yml index de9df94ec1..6bd85990da 100644 --- a/input/reference_sets/main/Dimethyl disulfide.yml +++ b/input/reference_sets/main/Dimethyl disulfide.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -7.153219867990415 + value: -7.236241537121834 class: ThermoData xyz_dict: coords: @@ -81,7 +81,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -6.728328329912902 + value: -6.094093299852412 class: ThermoData xyz_dict: coords: @@ -145,7 +145,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 6.9602663932693245 + value: 6.989224697857063 class: ThermoData xyz_dict: coords: @@ -273,7 +273,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -4.949532256557309 + value: -5.175998089196259 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dimethyl ester sulfurous acid.yml b/input/reference_sets/main/Dimethyl ester sulfurous acid.yml index 438fa792c5..59ad1aa593 100644 --- a/input/reference_sets/main/Dimethyl ester sulfurous acid.yml +++ b/input/reference_sets/main/Dimethyl ester sulfurous acid.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -113.83770013751138 + value: -113.9566210068746 class: ThermoData xyz_dict: coords: @@ -93,7 +93,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -112.93800211831271 + value: -112.20519891729165 class: ThermoData xyz_dict: coords: @@ -167,7 +167,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -77.90879562836979 + value: -77.87270599508611 class: ThermoData xyz_dict: coords: @@ -315,7 +315,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -101.388692765298 + value: -101.73351210917309 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dimethyl ether.yml b/input/reference_sets/main/Dimethyl ether.yml index 820536dc51..bfdc5d47d6 100644 --- a/input/reference_sets/main/Dimethyl ether.yml +++ b/input/reference_sets/main/Dimethyl ether.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -44.29684087815243 + value: -44.35135995956869 class: ThermoData xyz_dict: coords: @@ -75,7 +75,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -44.60212729425612 + value: -43.93627643223162 class: ThermoData xyz_dict: coords: @@ -134,7 +134,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -37.6437714219452 + value: -37.62745956719105 class: ThermoData xyz_dict: coords: @@ -252,7 +252,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -42.001901732336215 + value: -42.158262701834865 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dimethyl sulfate.yml b/input/reference_sets/main/Dimethyl sulfate.yml index 3022dd15ac..c84e6df00f 100644 --- a/input/reference_sets/main/Dimethyl sulfate.yml +++ b/input/reference_sets/main/Dimethyl sulfate.yml @@ -20,7 +20,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -169.2835172649915 + value: -169.42336901347207 class: ThermoData xyz_dict: coords: @@ -99,7 +99,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -168.18230454174318 + value: -167.40126836538408 class: ThermoData xyz_dict: coords: @@ -178,7 +178,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -108.68566346170954 + value: -108.64185645816514 class: ThermoData xyz_dict: coords: @@ -336,7 +336,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -153.17642454581542 + value: -153.58338608149805 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dimethyl sulfide.yml b/input/reference_sets/main/Dimethyl sulfide.yml index 2e27640f8d..5a90f48b77 100644 --- a/input/reference_sets/main/Dimethyl sulfide.yml +++ b/input/reference_sets/main/Dimethyl sulfide.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -10.085191925704555 + value: -10.145045115320203 class: ThermoData xyz_dict: coords: @@ -75,7 +75,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -9.67551133091291 + value: -9.045835746521458 class: ThermoData xyz_dict: coords: @@ -134,7 +134,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -0.6264638027084943 + value: -0.6056946498325847 class: ThermoData xyz_dict: coords: @@ -252,7 +252,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -8.583704372755847 + value: -8.7456641469601 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dimethyl sulfoxide.yml b/input/reference_sets/main/Dimethyl sulfoxide.yml index d6d045df13..a81e173045 100644 --- a/input/reference_sets/main/Dimethyl sulfoxide.yml +++ b/input/reference_sets/main/Dimethyl sulfoxide.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -38.031086129470324 + value: -38.11532717702422 class: ThermoData xyz_dict: coords: @@ -81,7 +81,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -37.18001834864878 + value: -36.530509733945614 class: ThermoData xyz_dict: coords: @@ -145,7 +145,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -11.80046262979119 + value: -11.770296006636293 class: ThermoData xyz_dict: coords: @@ -273,7 +273,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -31.960818962449615 + value: -32.1885087753771 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dimethylamine.yml b/input/reference_sets/main/Dimethylamine.yml index 25b74d4bc6..aaf8c8426c 100644 --- a/input/reference_sets/main/Dimethylamine.yml +++ b/input/reference_sets/main/Dimethylamine.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -3.4716515686799037 + value: -3.5007848940959962 class: ThermoData xyz_dict: coords: @@ -81,7 +81,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -4.079993569769875 + value: -3.3089898606772294 class: ThermoData xyz_dict: coords: @@ -145,7 +145,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -3.0156751177471257 + value: -2.9964279022650833 class: ThermoData xyz_dict: coords: @@ -273,7 +273,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -6.113605196898096 + value: -6.162000172912832 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dinitrogen dioxide.yml b/input/reference_sets/main/Dinitrogen dioxide.yml index f0c66c9b7f..a6d9ddb4c4 100644 --- a/input/reference_sets/main/Dinitrogen dioxide.yml +++ b/input/reference_sets/main/Dinitrogen dioxide.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 44.67995624328619 + value: 44.59373413089298 class: ThermoData xyz_dict: coords: @@ -45,7 +45,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 45.12438024981142 + value: 45.218947311834086 class: ThermoData xyz_dict: coords: @@ -113,7 +113,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 49.97622286662615 + value: 49.68395714259796 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dinitrogen pentoxide.yml b/input/reference_sets/main/Dinitrogen pentoxide.yml index 38cbe80cd2..f0f6119585 100644 --- a/input/reference_sets/main/Dinitrogen pentoxide.yml +++ b/input/reference_sets/main/Dinitrogen pentoxide.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 3.9689445428731034 + value: 3.823916026232541 class: ThermoData xyz_dict: coords: @@ -63,7 +63,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 3.7313873198954526 + value: 3.9438813997123714 class: ThermoData xyz_dict: coords: @@ -112,7 +112,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -29.227205681858045 + value: -29.200330041612172 class: ThermoData xyz_dict: coords: @@ -210,7 +210,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 1.6537263145890264 + value: 1.1789431635389471 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dinitrogen tetraoxide.yml b/input/reference_sets/main/Dinitrogen tetraoxide.yml index 2f1e3d7b49..16c3d88289 100644 --- a/input/reference_sets/main/Dinitrogen tetraoxide.yml +++ b/input/reference_sets/main/Dinitrogen tetraoxide.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 3.8462485583378148 + value: 3.7201213809826523 class: ThermoData xyz_dict: coords: @@ -57,7 +57,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 3.8020677554651 + value: 3.98712383059041 class: ThermoData xyz_dict: coords: @@ -145,7 +145,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 1.241280454360535 + value: 0.8266609789703251 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dinitrogen trioxide.yml b/input/reference_sets/main/Dinitrogen trioxide.yml index 3366d18886..940677fa85 100644 --- a/input/reference_sets/main/Dinitrogen trioxide.yml +++ b/input/reference_sets/main/Dinitrogen trioxide.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 21.110750695972882 + value: 21.004799097597115 class: ThermoData xyz_dict: coords: @@ -51,7 +51,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 21.31774330344402 + value: 21.454503291073397 class: ThermoData xyz_dict: coords: @@ -129,7 +129,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 21.70788658349155 + value: 21.35440108107982 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dinitrogen.yml b/input/reference_sets/main/Dinitrogen.yml index 72b6384933..ca6ead634f 100644 --- a/input/reference_sets/main/Dinitrogen.yml +++ b/input/reference_sets/main/Dinitrogen.yml @@ -9,7 +9,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 0.09490324478130255 + value: 0.05141308341439485 class: ThermoData xyz_dict: coords: @@ -33,7 +33,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 0.2932501120981841 + value: 0.3417705808371994 class: ThermoData xyz_dict: coords: @@ -57,7 +57,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 1.1516376362373102 + value: 1.151647649818642 class: ThermoData xyz_dict: coords: @@ -105,7 +105,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 0.9736574916259182 + value: 0.8063643585729615 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dioxidanide.yml b/input/reference_sets/main/Dioxidanide.yml index d415e11949..207b32050f 100644 --- a/input/reference_sets/main/Dioxidanide.yml +++ b/input/reference_sets/main/Dioxidanide.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -20.571406545025905 + value: -20.56720665998667 class: ThermoData xyz_dict: coords: @@ -39,7 +39,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -21.52594248611887 + value: -21.41560286281737 class: ThermoData xyz_dict: coords: @@ -68,7 +68,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 16.040334745905074 + value: 16.044049300066693 class: ThermoData xyz_dict: coords: @@ -126,7 +126,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -8.107153783640598 + value: -8.08227211869138 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dioxidanyl.yml b/input/reference_sets/main/Dioxidanyl.yml index 2cc485ac75..4894f654bd 100644 --- a/input/reference_sets/main/Dioxidanyl.yml +++ b/input/reference_sets/main/Dioxidanyl.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 3.3983888153382713 + value: 3.40455399753501 class: ThermoData xyz_dict: coords: @@ -40,7 +40,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 3.185623632359023 + value: 3.3087024709589468 class: ThermoData xyz_dict: coords: @@ -69,7 +69,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 1.3354885734996151 + value: 1.3367847859324362 class: ThermoData xyz_dict: coords: @@ -127,7 +127,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 2.9324787968934123 + value: 2.9593843087965683 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dioxirane.yml b/input/reference_sets/main/Dioxirane.yml index 75bc46ee6c..45d5de3670 100644 --- a/input/reference_sets/main/Dioxirane.yml +++ b/input/reference_sets/main/Dioxirane.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 0.9810143031813131 + value: 0.8979664087698206 class: ThermoData xyz_dict: coords: @@ -51,7 +51,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 0.534430099122625 + value: 0.8103910397877344 class: ThermoData xyz_dict: coords: @@ -90,7 +90,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 7.6396487683662 + value: 7.646688167048818 class: ThermoData xyz_dict: coords: @@ -168,7 +168,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 5.754096707940225 + value: 5.455052156384922 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dioxygen.yml b/input/reference_sets/main/Dioxygen.yml index 25c54ffa6e..601f4e0f7d 100644 --- a/input/reference_sets/main/Dioxygen.yml +++ b/input/reference_sets/main/Dioxygen.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 0.2573067636298016 + value: 0.22817104590714093 class: ThermoData xyz_dict: coords: @@ -34,7 +34,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 0.3271292705554875 + value: 0.36052499520892645 class: ThermoData xyz_dict: coords: @@ -58,7 +58,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -5.629937483767071 + value: -5.629716388840723 class: ThermoData xyz_dict: coords: @@ -106,7 +106,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -2.1683888135969913 + value: -2.280097654709852 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dioxymethyl.yml b/input/reference_sets/main/Dioxymethyl.yml index 62e0c9967e..d07d85eee1 100644 --- a/input/reference_sets/main/Dioxymethyl.yml +++ b/input/reference_sets/main/Dioxymethyl.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 26.077060342761257 + value: 25.990258277669717 class: ThermoData xyz_dict: coords: @@ -51,7 +51,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 25.938581791922118 + value: 26.198356491112712 class: ThermoData xyz_dict: coords: @@ -90,7 +90,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 27.73995222636044 + value: 27.75046620377315 class: ThermoData xyz_dict: coords: @@ -168,7 +168,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 32.85809074832331 + value: 32.55527809723468 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Disulfur monoxide.yml b/input/reference_sets/main/Disulfur monoxide.yml index 67f736b9a1..77cb437c55 100644 --- a/input/reference_sets/main/Disulfur monoxide.yml +++ b/input/reference_sets/main/Disulfur monoxide.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -13.33151839422071 + value: -13.382203000242752 class: ThermoData xyz_dict: coords: @@ -39,7 +39,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -12.096913794849705 + value: -12.056782394493915 class: ThermoData xyz_dict: coords: @@ -68,7 +68,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 4.466603908724869 + value: 4.473603310840766 class: ThermoData xyz_dict: coords: @@ -126,7 +126,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -3.0589702929623903 + value: -3.2337325084450526 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Disulfur.yml b/input/reference_sets/main/Disulfur.yml index 38f379f0e7..ae567561a4 100644 --- a/input/reference_sets/main/Disulfur.yml +++ b/input/reference_sets/main/Disulfur.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 31.02192980826311 + value: 30.990488223467242 class: ThermoData xyz_dict: coords: @@ -34,7 +34,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 30.76875640984999 + value: 30.781505440070788 class: ThermoData xyz_dict: coords: @@ -58,7 +58,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 30.155921347237733 + value: 30.158371543941495 class: ThermoData xyz_dict: coords: @@ -106,7 +106,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 31.025983390972897 + value: 30.912039994145683 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethane.yml b/input/reference_sets/main/Ethane.yml index 0748141174..3468d4a14a 100644 --- a/input/reference_sets/main/Ethane.yml +++ b/input/reference_sets/main/Ethane.yml @@ -15,7 +15,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -20.106604441305784 + value: -20.141187024291177 class: ThermoData xyz_dict: coords: @@ -69,7 +69,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -20.31143689321175 + value: -19.684324509869292 class: ThermoData xyz_dict: coords: @@ -123,7 +123,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -15.625916862493602 + value: -15.614441711941765 class: ThermoData xyz_dict: coords: @@ -231,7 +231,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -20.119829628691242 + value: -20.215081024096705 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethanedithioamide.yml b/input/reference_sets/main/Ethanedithioamide.yml index de023f7b70..19410373de 100644 --- a/input/reference_sets/main/Ethanedithioamide.yml +++ b/input/reference_sets/main/Ethanedithioamide.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 23.747592883272567 + value: 23.536427422355594 class: ThermoData xyz_dict: coords: @@ -81,7 +81,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 23.18805870315383 + value: 23.746616810213172 class: ThermoData xyz_dict: coords: @@ -145,7 +145,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 34.87743501165052 + value: 34.91745043966322 class: ThermoData xyz_dict: coords: @@ -273,7 +273,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 24.846310958222492 + value: 24.16270382698986 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethanethiol.yml b/input/reference_sets/main/Ethanethiol.yml index a05b42ce75..040167999e 100644 --- a/input/reference_sets/main/Ethanethiol.yml +++ b/input/reference_sets/main/Ethanethiol.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -12.367693257734143 + value: -12.42808096220423 class: ThermoData xyz_dict: coords: @@ -75,7 +75,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -11.997651847339945 + value: -11.378318191983228 class: ThermoData xyz_dict: coords: @@ -134,7 +134,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -1.70035597919712 + value: -1.6788169804086712 class: ThermoData xyz_dict: coords: @@ -252,7 +252,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -10.81609148124776 + value: -10.978477184775572 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethanol.yml b/input/reference_sets/main/Ethanol.yml index 2e4db83db3..5d75a03ff4 100644 --- a/input/reference_sets/main/Ethanol.yml +++ b/input/reference_sets/main/Ethanol.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -56.160796734079355 + value: -56.21809573627265 class: ThermoData xyz_dict: coords: @@ -75,7 +75,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -56.57377996902975 + value: -55.90797779149679 class: ThermoData xyz_dict: coords: @@ -134,7 +134,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -42.50799754114386 + value: -42.489300856037566 class: ThermoData xyz_dict: coords: @@ -252,7 +252,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -52.835045754058875 + value: -52.99427770725384 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethenol.yml b/input/reference_sets/main/Ethenol.yml index 68e8422ea8..16c4d4bfe8 100644 --- a/input/reference_sets/main/Ethenol.yml +++ b/input/reference_sets/main/Ethenol.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -29.40694711874801 + value: -29.533181794461232 class: ThermoData xyz_dict: coords: @@ -63,7 +63,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -29.891774485564053 + value: -29.42208128873005 class: ThermoData xyz_dict: coords: @@ -112,7 +112,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -12.439719242485907 + value: -12.423772199720105 class: ThermoData xyz_dict: coords: @@ -210,7 +210,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -24.162819817352048 + value: -24.5974527000275 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethoxide.yml b/input/reference_sets/main/Ethoxide.yml index 0c1613686c..784248e44f 100644 --- a/input/reference_sets/main/Ethoxide.yml +++ b/input/reference_sets/main/Ethoxide.yml @@ -15,7 +15,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -42.35104533563806 + value: -42.44126099823744 class: ThermoData xyz_dict: coords: @@ -69,7 +69,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -43.29144018607515 + value: -42.75961735200564 class: ThermoData xyz_dict: coords: @@ -123,7 +123,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -14.80812013301776 + value: -14.792213897190463 class: ThermoData xyz_dict: coords: @@ -231,7 +231,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -34.82779314414235 + value: -35.12317003584536 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethoxy.yml b/input/reference_sets/main/Ethoxy.yml index b22e7f6d3f..efc1823ef0 100644 --- a/input/reference_sets/main/Ethoxy.yml +++ b/input/reference_sets/main/Ethoxy.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -3.348993480696464 + value: -3.4399293409054907 class: ThermoData xyz_dict: coords: @@ -70,7 +70,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -3.7459110452024076 + value: -3.2125729718924174 class: ThermoData xyz_dict: coords: @@ -178,7 +178,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -3.946548094619831 + value: -4.242022041233165 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethoxyacetonitrile.yml b/input/reference_sets/main/Ethoxyacetonitrile.yml index 5a9d9fffbc..53892edca6 100644 --- a/input/reference_sets/main/Ethoxyacetonitrile.yml +++ b/input/reference_sets/main/Ethoxyacetonitrile.yml @@ -20,7 +20,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -16.732559165930866 + value: -17.032940880920435 class: ThermoData xyz_dict: coords: @@ -99,7 +99,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -17.604895708560008 + value: -16.72185064123171 class: ThermoData xyz_dict: coords: @@ -178,7 +178,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 11.109211124980204 + value: 11.144510614617019 class: ThermoData xyz_dict: coords: @@ -336,7 +336,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -9.049562770432752 + value: -10.09057856791655 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethoxyethene.yml b/input/reference_sets/main/Ethoxyethene.yml index f6322e046c..f99e6bc0eb 100644 --- a/input/reference_sets/main/Ethoxyethene.yml +++ b/input/reference_sets/main/Ethoxyethene.yml @@ -20,7 +20,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -33.487444192507866 + value: -33.72823792663466 class: ThermoData xyz_dict: coords: @@ -99,7 +99,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -34.20965383037497 + value: -33.2714170257438 class: ThermoData xyz_dict: coords: @@ -178,7 +178,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -9.151497158573271 + value: -9.117390177531284 class: ThermoData xyz_dict: coords: @@ -336,7 +336,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -27.258889021905933 + value: -28.07517615956688 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethyl acetate.yml b/input/reference_sets/main/Ethyl acetate.yml index d4f14b5df8..96c2248233 100644 --- a/input/reference_sets/main/Ethyl acetate.yml +++ b/input/reference_sets/main/Ethyl acetate.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -106.93711166574226 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.1261583084 + - -0.8839274396 + - -0.0002482411 + - - 1.0315099427 + - 0.144778643 + - 0.0003148956 + - - -0.1768018816 + - -0.435171158 + - 0.0005763398 + - - -1.3048943733 + - 0.450590266 + - 0.000697888 + - - -2.5519754571 + - -0.3989704946 + - -0.0006538531 + - - 1.1951530212 + - 1.3348513892 + - -0.0005519991 + - - 2.0368892985 + - -1.5185486336 + - 0.8818760726 + - - 3.0914424739 + - -0.3858092449 + - -0.004559491 + - - 2.0313969859 + - -1.5241612595 + - -0.877691044 + - - -1.2484843039 + - 1.0937615997 + - -0.8798048594 + - - -1.249412031 + - 1.092284056 + - 0.8823542594 + - - -2.5891766749 + - -1.0359790733 + - 0.8838923837 + - - -3.4359971699 + - 0.2406025327 + - -0.0005598643 + - - -2.5882582199 + - -1.0344176744 + - -0.8863663192 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -99,6 +183,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -101.1007387129266 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.1261583084 + - -0.8839274396 + - -0.0002482411 + - - 1.0315099427 + - 0.144778643 + - 0.0003148956 + - - -0.1768018816 + - -0.435171158 + - 0.0005763398 + - - -1.3048943733 + - 0.450590266 + - 0.000697888 + - - -2.5519754571 + - -0.3989704946 + - -0.0006538531 + - - 1.1951530212 + - 1.3348513892 + - -0.0005519991 + - - 2.0368892985 + - -1.5185486336 + - 0.8818760726 + - - 3.0914424739 + - -0.3858092449 + - -0.004559491 + - - 2.0313969859 + - -1.5241612595 + - -0.877691044 + - - -1.2484843039 + - 1.0937615997 + - -0.8798048594 + - - -1.249412031 + - 1.092284056 + - 0.8823542594 + - - -2.5891766749 + - -1.0359790733 + - 0.8838923837 + - - -3.4359971699 + - 0.2406025327 + - -0.0005598643 + - - -2.5882582199 + - -1.0344176744 + - -0.8863663192 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Ethyl bromide.yml b/input/reference_sets/main/Ethyl bromide.yml index d908a78de0..f9e1e9f663 100644 --- a/input/reference_sets/main/Ethyl bromide.yml +++ b/input/reference_sets/main/Ethyl bromide.yml @@ -15,7 +15,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -9.181452034580724 + value: -9.163946564944784 class: ThermoData xyz_dict: coords: @@ -123,7 +123,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -16.12547052977372 + value: -16.39435088112529 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethyl methyl sulfite.yml b/input/reference_sets/main/Ethyl methyl sulfite.yml index 6e401324a5..ee7dbbdb30 100644 --- a/input/reference_sets/main/Ethyl methyl sulfite.yml +++ b/input/reference_sets/main/Ethyl methyl sulfite.yml @@ -22,7 +22,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -124.36415472114057 + value: -124.5422104837161 class: ThermoData xyz_dict: coords: @@ -111,7 +111,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -123.56323407262956 + value: -122.5937800263981 class: ThermoData xyz_dict: coords: @@ -200,7 +200,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -83.62042462855294 + value: -83.57374136667384 class: ThermoData xyz_dict: coords: @@ -378,7 +378,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -111.55700724941123 + value: -112.09459517872227 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethyl propyl sulfide.yml b/input/reference_sets/main/Ethyl propyl sulfide.yml index 9919d75d3f..9fe094fa67 100644 --- a/input/reference_sets/main/Ethyl propyl sulfide.yml +++ b/input/reference_sets/main/Ethyl propyl sulfide.yml @@ -25,7 +25,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -26.45760982899996 + value: -26.69063843254939 class: ThermoData xyz_dict: coords: @@ -129,7 +129,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -26.443671110444424 + value: -25.10738520783964 class: ThermoData xyz_dict: coords: @@ -233,7 +233,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 1.4860742175559196 + value: 1.535841371483136 class: ThermoData xyz_dict: coords: @@ -441,7 +441,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -21.665774549758613 + value: -22.401378470794796 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethyl.yml b/input/reference_sets/main/Ethyl.yml index ee2ef95bb6..997e067f1d 100644 --- a/input/reference_sets/main/Ethyl.yml +++ b/input/reference_sets/main/Ethyl.yml @@ -15,7 +15,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 29.102717012457457 + value: 29.031546923328147 class: ThermoData xyz_dict: coords: @@ -64,7 +64,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 28.7894544387096 + value: 29.285858612113827 class: ThermoData xyz_dict: coords: @@ -113,7 +113,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 34.91776081138007 + value: 34.929645251763915 class: ThermoData xyz_dict: coords: @@ -211,7 +211,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 28.847715977214527 + value: 28.61292824012172 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethylbenzene.yml b/input/reference_sets/main/Ethylbenzene.yml index ae51b8ac97..edd9c1c782 100644 --- a/input/reference_sets/main/Ethylbenzene.yml +++ b/input/reference_sets/main/Ethylbenzene.yml @@ -25,7 +25,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 7.9583525924248075 + value: 7.305855205897545 class: ThermoData xyz_dict: coords: @@ -129,7 +129,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 6.292013965267605 + value: 7.579358006689256 class: ThermoData xyz_dict: coords: @@ -233,7 +233,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 77.59162192067855 + value: 77.64423081815013 class: ThermoData xyz_dict: coords: @@ -441,7 +441,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 23.006060859945347 + value: 20.665856547260756 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethylcyclobutane.yml b/input/reference_sets/main/Ethylcyclobutane.yml index 550e277b23..82d501f6bc 100644 --- a/input/reference_sets/main/Ethylcyclobutane.yml +++ b/input/reference_sets/main/Ethylcyclobutane.yml @@ -25,7 +25,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -6.644526893357135 + value: -6.977379363562832 class: ThermoData xyz_dict: coords: @@ -129,7 +129,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -7.64925792604822 + value: -6.26341830726633 class: ThermoData xyz_dict: coords: @@ -233,7 +233,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 31.805471912615882 + value: 31.850630570480817 class: ThermoData xyz_dict: coords: @@ -441,7 +441,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -1.9451634965317932 + value: -3.0794609197280276 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethylene glycol.yml b/input/reference_sets/main/Ethylene glycol.yml index db1325b574..0443e6103f 100644 --- a/input/reference_sets/main/Ethylene glycol.yml +++ b/input/reference_sets/main/Ethylene glycol.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -93.31111924743382 + value: -93.39030209674931 class: ThermoData xyz_dict: coords: @@ -81,7 +81,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -93.90340653950746 + value: -93.19687367164879 class: ThermoData xyz_dict: coords: @@ -145,7 +145,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -72.1871218958191 + value: -72.16179241303827 class: ThermoData xyz_dict: coords: @@ -273,7 +273,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -86.93275209207083 + value: -87.15514545591151 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethylene.yml b/input/reference_sets/main/Ethylene.yml index 7e7377a11f..1c47ca8fcc 100644 --- a/input/reference_sets/main/Ethylene.yml +++ b/input/reference_sets/main/Ethylene.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 12.938190340026754 + value: 12.8366124818166 class: ThermoData xyz_dict: coords: @@ -57,7 +57,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 12.668999640573475 + value: 13.101019891481489 class: ThermoData xyz_dict: coords: @@ -101,7 +101,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 24.69692404868895 + value: 24.704308205734502 class: ThermoData xyz_dict: coords: @@ -189,7 +189,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 16.53053165509923 + value: 16.16182641336025 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethylenediamine.yml b/input/reference_sets/main/Ethylenediamine.yml index 56843849be..e481e8eeb9 100644 --- a/input/reference_sets/main/Ethylenediamine.yml +++ b/input/reference_sets/main/Ethylenediamine.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -3.6900008844892036 + value: -3.7163416510729874 class: ThermoData xyz_dict: coords: @@ -93,7 +93,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -4.824345106117964 + value: -3.9057634990769854 class: ThermoData xyz_dict: coords: @@ -167,7 +167,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 0.0426087495040683 + value: 0.07189998194968136 class: ThermoData xyz_dict: coords: @@ -315,7 +315,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -7.800763644033738 + value: -7.805031795369573 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethylidene.yml b/input/reference_sets/main/Ethylidene.yml index a7cb041586..6d9d22993d 100644 --- a/input/reference_sets/main/Ethylidene.yml +++ b/input/reference_sets/main/Ethylidene.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 84.52662509867312 + value: 84.42284240396857 class: ThermoData xyz_dict: coords: @@ -58,7 +58,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 84.30650380808852 + value: 84.70009871478084 class: ThermoData xyz_dict: coords: @@ -102,7 +102,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 92.07216529973036 + value: 92.08112241438599 class: ThermoData xyz_dict: coords: @@ -190,7 +190,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 84.78227766228038 + value: 84.4117019688109 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethylidyne.yml b/input/reference_sets/main/Ethylidyne.yml index e393737256..086d1f7f9f 100644 --- a/input/reference_sets/main/Ethylidyne.yml +++ b/input/reference_sets/main/Ethylidyne.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 119.60115186691891 + value: 119.4626952441364 class: ThermoData xyz_dict: coords: @@ -52,7 +52,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 119.4890909568103 + value: 119.7831860130184 class: ThermoData xyz_dict: coords: @@ -91,7 +91,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 132.9724300638637 + value: 132.9797580050345 class: ThermoData xyz_dict: coords: @@ -169,7 +169,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 121.60085748007697 + value: 121.09389261510984 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethynol anion.yml b/input/reference_sets/main/Ethynol anion.yml index 2cb48be67a..56ee0a09bd 100644 --- a/input/reference_sets/main/Ethynol anion.yml +++ b/input/reference_sets/main/Ethynol anion.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -9.715323831050892 + value: -9.94351119593171 class: ThermoData xyz_dict: coords: @@ -45,7 +45,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -10.9720931241474 + value: -10.819994895576885 class: ThermoData xyz_dict: coords: @@ -79,7 +79,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 22.024274880026113 + value: 22.033928918306437 class: ThermoData xyz_dict: coords: @@ -147,7 +147,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -0.7331027942006253 + value: -1.5792746066883379 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Fluoroacetylene.yml b/input/reference_sets/main/Fluoroacetylene.yml index 3bbee791a9..6d7febfca7 100644 --- a/input/reference_sets/main/Fluoroacetylene.yml +++ b/input/reference_sets/main/Fluoroacetylene.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 25.08795936574067 + value: 24.746143068045246 class: ThermoData xyz_dict: coords: @@ -45,7 +45,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 24.535007428786944 + value: 24.692268307577955 class: ThermoData xyz_dict: coords: @@ -79,7 +79,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 45.44159362419082 + value: 45.45208242083245 class: ThermoData xyz_dict: coords: @@ -147,7 +147,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 29.989610947457916 + value: 28.687968040931217 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Fluorobenzene.yml b/input/reference_sets/main/Fluorobenzene.yml index 4a4ce8de5f..c1ac9302cd 100644 --- a/input/reference_sets/main/Fluorobenzene.yml +++ b/input/reference_sets/main/Fluorobenzene.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -26.364014047190263 + value: -27.071032904827735 class: ThermoData xyz_dict: coords: @@ -93,7 +93,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -27.871562597366154 + value: -27.11911349432891 class: ThermoData xyz_dict: coords: @@ -167,7 +167,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 31.608755595425958 + value: 31.648228821918764 class: ThermoData xyz_dict: coords: @@ -315,7 +315,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -14.98552594710807 + value: -17.599450673600156 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Fluorodioxidanyl.yml b/input/reference_sets/main/Fluorodioxidanyl.yml index 203a61a77c..1352dfa927 100644 --- a/input/reference_sets/main/Fluorodioxidanyl.yml +++ b/input/reference_sets/main/Fluorodioxidanyl.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 7.886648288027108 + value: 7.722251413039375 class: ThermoData xyz_dict: coords: @@ -40,7 +40,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 8.183558106285494 + value: 8.22580998568184 class: ThermoData xyz_dict: coords: @@ -69,7 +69,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -8.047833483631731 + value: -8.041570173423658 class: ThermoData xyz_dict: coords: @@ -127,7 +127,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 8.02526857061989 + value: 7.395910171583704 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Fluoroethane.yml b/input/reference_sets/main/Fluoroethane.yml index d1ec30ed2e..79587b7bc5 100644 --- a/input/reference_sets/main/Fluoroethane.yml +++ b/input/reference_sets/main/Fluoroethane.yml @@ -15,7 +15,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -65.56820780984027 + value: -65.77093394449363 class: ThermoData xyz_dict: coords: @@ -69,7 +69,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -65.90158234087173 + value: -65.33613122015926 class: ThermoData xyz_dict: coords: @@ -123,7 +123,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -56.516518574242156 + value: -56.50162962982586 class: ThermoData xyz_dict: coords: @@ -231,7 +231,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -65.82503658387058 + value: -66.57473520588081 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Fluoroform.yml b/input/reference_sets/main/Fluoroform.yml index abbdfe8a52..ba5c943b6d 100644 --- a/input/reference_sets/main/Fluoroform.yml +++ b/input/reference_sets/main/Fluoroform.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -167.94309987067493 + value: -168.4240559153818 class: ThermoData xyz_dict: coords: @@ -51,7 +51,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -168.24311913882792 + value: -168.0401299633503 class: ThermoData xyz_dict: coords: @@ -90,7 +90,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -159.30801262920812 + value: -159.2953835829264 class: ThermoData xyz_dict: coords: @@ -168,7 +168,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -169.3698321446074 + value: -171.2366501174743 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Fluoroformyl.yml b/input/reference_sets/main/Fluoroformyl.yml index aed5ac8d88..1ed52365e5 100644 --- a/input/reference_sets/main/Fluoroformyl.yml +++ b/input/reference_sets/main/Fluoroformyl.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -42.996966566879465 + value: -43.26319408446674 class: ThermoData xyz_dict: coords: @@ -40,7 +40,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -42.950599892727034 + value: -42.88339988355943 class: ThermoData xyz_dict: coords: @@ -69,7 +69,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -33.90270045598979 + value: -33.89853573380409 class: ThermoData xyz_dict: coords: @@ -127,7 +127,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -40.60801036216742 + value: -41.63808866692841 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Fluoromethylene.yml b/input/reference_sets/main/Fluoromethylene.yml index 0bf4e0e6ca..4bd959e128 100644 --- a/input/reference_sets/main/Fluoromethylene.yml +++ b/input/reference_sets/main/Fluoromethylene.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 34.312347055754365 + value: 34.10013414327825 class: ThermoData xyz_dict: coords: @@ -40,7 +40,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 34.44799979265216 + value: 34.55365852021172 class: ThermoData xyz_dict: coords: @@ -69,7 +69,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 42.408449285537905 + value: 42.40956800048253 class: ThermoData xyz_dict: coords: @@ -127,7 +127,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 36.63339023851 + value: 35.80133999376627 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Fluoromethylidyne.yml b/input/reference_sets/main/Fluoromethylidyne.yml index 89fcd312ea..68fbaef364 100644 --- a/input/reference_sets/main/Fluoromethylidyne.yml +++ b/input/reference_sets/main/Fluoromethylidyne.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 57.379404937746436 + value: 57.13152780772646 class: ThermoData xyz_dict: coords: @@ -34,7 +34,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 57.72494504132201 + value: 57.75031203185301 class: ThermoData xyz_dict: coords: @@ -58,7 +58,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 67.2176194538367 + value: 67.2182256252528 class: ThermoData xyz_dict: coords: @@ -106,7 +106,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 58.97796426575409 + value: 58.007072548194095 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Fluorooxidanyl.yml b/input/reference_sets/main/Fluorooxidanyl.yml index a2def7f42e..416643051d 100644 --- a/input/reference_sets/main/Fluorooxidanyl.yml +++ b/input/reference_sets/main/Fluorooxidanyl.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 27.0786855273465 + value: 26.935339115428715 class: ThermoData xyz_dict: coords: @@ -34,7 +34,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 27.01353865250353 + value: 27.035551209405593 class: ThermoData xyz_dict: coords: @@ -58,7 +58,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 20.647961182376733 + value: 20.64898414810974 class: ThermoData xyz_dict: coords: @@ -106,7 +106,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 23.83170539165952 + value: 23.264093617162963 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Formaldehyde cation.yml b/input/reference_sets/main/Formaldehyde cation.yml index eed7120da6..4e7e9c0126 100644 --- a/input/reference_sets/main/Formaldehyde cation.yml +++ b/input/reference_sets/main/Formaldehyde cation.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 224.48472360481153 + value: 224.4192744990328 class: ThermoData xyz_dict: coords: @@ -46,7 +46,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 225.14508844888746 + value: 225.3483859922962 class: ThermoData xyz_dict: coords: @@ -80,7 +80,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 224.1623582457941 + value: 224.16607269844837 class: ThermoData xyz_dict: coords: @@ -148,7 +148,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 224.87329434027407 + value: 224.63349356464738 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Formaldehyde.yml b/input/reference_sets/main/Formaldehyde.yml index 4f79a2b7da..e2ab78f152 100644 --- a/input/reference_sets/main/Formaldehyde.yml +++ b/input/reference_sets/main/Formaldehyde.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -26.407829359857256 + value: -26.471013389808295 class: ThermoData xyz_dict: coords: @@ -45,7 +45,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -26.42128024861384 + value: -26.1934641178931 class: ThermoData xyz_dict: coords: @@ -79,7 +79,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -19.4279584294721 + value: -19.42632488694837 class: ThermoData xyz_dict: coords: @@ -147,7 +147,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -22.515934440832314 + value: -22.753986294204175 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Formate.yml b/input/reference_sets/main/Formate.yml index 83b44241f1..7105d9f46c 100644 --- a/input/reference_sets/main/Formate.yml +++ b/input/reference_sets/main/Formate.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -111.55744865327529 + value: -111.6744101535616 class: ThermoData xyz_dict: coords: @@ -45,7 +45,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -112.38730114460758 + value: -112.21846667703173 class: ThermoData xyz_dict: coords: @@ -79,7 +79,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -82.81332061650372 + value: -82.80904968256618 class: ThermoData xyz_dict: coords: @@ -147,7 +147,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -103.47574316597937 + value: -103.91210907421677 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Formic acid.yml b/input/reference_sets/main/Formic acid.yml index 1294e0c174..80f8388b04 100644 --- a/input/reference_sets/main/Formic acid.yml +++ b/input/reference_sets/main/Formic acid.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -90.56323534092962 + value: -90.64849168205005 class: ThermoData xyz_dict: coords: @@ -51,7 +51,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -90.84340637740772 + value: -90.56106777530835 class: ThermoData xyz_dict: coords: @@ -90,7 +90,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -78.33931972576549 + value: -78.33118007613207 class: ThermoData xyz_dict: coords: @@ -168,7 +168,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -85.42343835751458 + value: -85.72481571941708 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Formyl anion.yml b/input/reference_sets/main/Formyl anion.yml index f05cb8c84b..c73b79bb9b 100644 --- a/input/reference_sets/main/Formyl anion.yml +++ b/input/reference_sets/main/Formyl anion.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 3.2093617301930837 + value: 3.110618834642285 class: ThermoData xyz_dict: coords: @@ -39,7 +39,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 2.562054474964307 + value: 2.6493768320772633 class: ThermoData xyz_dict: coords: @@ -68,7 +68,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 32.07192735438768 + value: 32.073956723199714 class: ThermoData xyz_dict: coords: @@ -126,7 +126,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 11.445700896084523 + value: 11.068898210519539 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Formyl chloride.yml b/input/reference_sets/main/Formyl chloride.yml index 97a2eb3150..a82a3c83a5 100644 --- a/input/reference_sets/main/Formyl chloride.yml +++ b/input/reference_sets/main/Formyl chloride.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -45.014652443883435 + value: -45.12512529441045 class: ThermoData xyz_dict: coords: @@ -45,7 +45,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -44.66356620015277 + value: -44.50704654923541 class: ThermoData xyz_dict: coords: @@ -79,7 +79,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -38.334111410800126 + value: -38.32632947386967 class: ThermoData xyz_dict: coords: @@ -147,7 +147,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -40.9882182113011 + value: -41.38873362345125 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Formyl fluoride.yml b/input/reference_sets/main/Formyl fluoride.yml index 3a564f1d0f..b73b123dec 100644 --- a/input/reference_sets/main/Formyl fluoride.yml +++ b/input/reference_sets/main/Formyl fluoride.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -92.08788178231173 + value: -92.31941772475646 class: ThermoData xyz_dict: coords: @@ -45,7 +45,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -92.17725406663747 + value: -92.00380817693583 class: ThermoData xyz_dict: coords: @@ -79,7 +79,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -83.19581610283936 + value: -83.1903482617071 class: ThermoData xyz_dict: coords: @@ -147,7 +147,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -89.56923197483053 + value: -90.46182612883553 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Formyl.yml b/input/reference_sets/main/Formyl.yml index a5bb068219..f727326da8 100644 --- a/input/reference_sets/main/Formyl.yml +++ b/input/reference_sets/main/Formyl.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 9.529448540243882 + value: 9.430673906724197 class: ThermoData xyz_dict: coords: @@ -40,7 +40,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 9.627723063483058 + value: 9.739386237971116 class: ThermoData xyz_dict: coords: @@ -69,7 +69,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 18.581764606756728 + value: 18.582726663777283 class: ThermoData xyz_dict: coords: @@ -127,7 +127,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 13.379239337337273 + value: 13.00272608194962 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Formyloxidanyl.yml b/input/reference_sets/main/Formyloxidanyl.yml index d12360543f..bd8c897069 100644 --- a/input/reference_sets/main/Formyloxidanyl.yml +++ b/input/reference_sets/main/Formyloxidanyl.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -29.672213454820927 + value: -29.79271543398387 class: ThermoData xyz_dict: coords: @@ -46,7 +46,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -29.708184530388 + value: -29.565125995088337 class: ThermoData xyz_dict: coords: @@ -80,7 +80,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -29.13733650078552 + value: -29.12992788983968 class: ThermoData xyz_dict: coords: @@ -148,7 +148,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -27.087073885662278 + value: -27.52558860096463 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Fulminic acid.yml b/input/reference_sets/main/Fulminic acid.yml index 620c67a969..2c76db5fe7 100644 --- a/input/reference_sets/main/Fulminic acid.yml +++ b/input/reference_sets/main/Fulminic acid.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 56.081104338619646 + value: 55.95238420121669 class: ThermoData xyz_dict: coords: @@ -45,7 +45,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 55.78005833430381 + value: 55.9487428441447 class: ThermoData xyz_dict: coords: @@ -79,7 +79,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 64.39154628427535 + value: 64.39992174850649 class: ThermoData xyz_dict: coords: @@ -147,7 +147,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 59.48740600534745 + value: 59.01873084020399 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Fulvene.yml b/input/reference_sets/main/Fulvene.yml index 255db6128f..00da6608c3 100644 --- a/input/reference_sets/main/Fulvene.yml +++ b/input/reference_sets/main/Fulvene.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 52.517444401408746 + value: 51.97789667809159 class: ThermoData xyz_dict: coords: @@ -93,7 +93,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 51.36051696102918 + value: 52.165491834456695 class: ThermoData xyz_dict: coords: @@ -167,7 +167,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 110.9571976447652 + value: 110.9940825332852 class: ThermoData xyz_dict: coords: @@ -315,7 +315,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 68.29073357026421 + value: 66.33073914931732 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Furan.yml b/input/reference_sets/main/Furan.yml index 41e6df7aa7..c33e811800 100644 --- a/input/reference_sets/main/Furan.yml +++ b/input/reference_sets/main/Furan.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -7.745921981002174 + value: -8.118681475485207 class: ThermoData xyz_dict: coords: @@ -75,7 +75,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -8.655711918092866 + value: -8.076532526002962 class: ThermoData xyz_dict: coords: @@ -134,7 +134,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 31.61091651338263 + value: 31.63491464515967 class: ThermoData xyz_dict: coords: @@ -252,7 +252,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 2.1871288472981125 + value: 0.8259326473199224 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Glyoxal.yml b/input/reference_sets/main/Glyoxal.yml index 15debfbf88..0c892b45d5 100644 --- a/input/reference_sets/main/Glyoxal.yml +++ b/input/reference_sets/main/Glyoxal.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -51.38728833714577 + value: -51.59813737805224 class: ThermoData xyz_dict: coords: @@ -57,7 +57,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -51.64372895929017 + value: -51.34055686046938 class: ThermoData xyz_dict: coords: @@ -101,7 +101,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -31.02549066140337 + value: -31.011691589874786 class: ThermoData xyz_dict: coords: @@ -189,7 +189,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -42.827740295926986 + value: -43.594735348245266 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydrazine.yml b/input/reference_sets/main/Hydrazine.yml index 02efbf595c..f9d6c7f23f 100644 --- a/input/reference_sets/main/Hydrazine.yml +++ b/input/reference_sets/main/Hydrazine.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 24.498328172537143 + value: 24.589613872425844 class: ThermoData xyz_dict: coords: @@ -57,7 +57,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 23.732690496307374 + value: 24.18352498957874 class: ThermoData xyz_dict: coords: @@ -101,7 +101,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 14.161029367481019 + value: 14.169507999670069 class: ThermoData xyz_dict: coords: @@ -189,7 +189,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 17.657511949223498 + value: 18.03784680278602 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydrazinecarbothioamide.yml b/input/reference_sets/main/Hydrazinecarbothioamide.yml index 7cb6e40e40..532fc03f7f 100644 --- a/input/reference_sets/main/Hydrazinecarbothioamide.yml +++ b/input/reference_sets/main/Hydrazinecarbothioamide.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 32.34051377810262 + value: 32.28384507950183 class: ThermoData xyz_dict: coords: @@ -81,7 +81,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 30.950615454112647 + value: 31.59070637542756 class: ThermoData xyz_dict: coords: @@ -209,7 +209,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 22.978250283908267 + value: 22.870838915866887 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydrazino.yml b/input/reference_sets/main/Hydrazino.yml index 4fb68a48bc..2b3fdcdfca 100644 --- a/input/reference_sets/main/Hydrazino.yml +++ b/input/reference_sets/main/Hydrazino.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 54.6964999521458 + value: 54.75315417564108 class: ThermoData xyz_dict: coords: @@ -52,7 +52,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 53.84966055734789 + value: 54.18228482282297 class: ThermoData xyz_dict: coords: @@ -91,7 +91,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 40.90774030825532 + value: 40.914625883638834 class: ThermoData xyz_dict: coords: @@ -169,7 +169,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 45.96844299517285 + value: 46.210957828157824 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydrazoic acid.yml b/input/reference_sets/main/Hydrazoic acid.yml index c841ab3994..b171634256 100644 --- a/input/reference_sets/main/Hydrazoic acid.yml +++ b/input/reference_sets/main/Hydrazoic acid.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 71.45382332804708 + value: 71.41671292666773 class: ThermoData xyz_dict: coords: @@ -45,7 +45,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 70.6751409112186 + value: 70.85410879352116 class: ThermoData xyz_dict: coords: @@ -79,7 +79,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 50.28299233229843 + value: 50.29028114145172 class: ThermoData xyz_dict: coords: @@ -147,7 +147,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 65.03316929365191 + value: 64.91351861772293 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydrogen bromide.yml b/input/reference_sets/main/Hydrogen bromide.yml index 891221b39e..ad141be137 100644 --- a/input/reference_sets/main/Hydrogen bromide.yml +++ b/input/reference_sets/main/Hydrogen bromide.yml @@ -9,7 +9,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -11.646507150779856 + value: -11.646502262745354 class: ThermoData xyz_dict: coords: @@ -57,7 +57,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -11.12330056129438 + value: -11.01175612303948 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydrogen chloride.yml b/input/reference_sets/main/Hydrogen chloride.yml index eec780f0f0..2eebcb6a81 100644 --- a/input/reference_sets/main/Hydrogen chloride.yml +++ b/input/reference_sets/main/Hydrogen chloride.yml @@ -9,7 +9,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -22.406384863519143 + value: -22.374413617620437 class: ThermoData xyz_dict: coords: @@ -33,7 +33,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -22.22389172775871 + value: -22.164971046045597 class: ThermoData xyz_dict: coords: @@ -57,7 +57,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -22.83740673822819 + value: -22.837405300021196 class: ThermoData xyz_dict: coords: @@ -105,7 +105,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -22.35078190968399 + value: -22.227740031607457 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydrogen cyanide.yml b/input/reference_sets/main/Hydrogen cyanide.yml index 750e12eca4..5bfcf1552d 100644 --- a/input/reference_sets/main/Hydrogen cyanide.yml +++ b/input/reference_sets/main/Hydrogen cyanide.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 31.4321780022484 + value: 31.322363914834124 class: ThermoData xyz_dict: coords: @@ -39,7 +39,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 31.26201590587809 + value: 31.398267756557633 class: ThermoData xyz_dict: coords: @@ -68,7 +68,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 40.47879550273953 + value: 40.48303591762731 class: ThermoData xyz_dict: coords: @@ -126,7 +126,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 36.057751490061854 + value: 35.64925240013115 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydrogen fluoride.yml b/input/reference_sets/main/Hydrogen fluoride.yml index 77dd483ae1..6fcb34ef75 100644 --- a/input/reference_sets/main/Hydrogen fluoride.yml +++ b/input/reference_sets/main/Hydrogen fluoride.yml @@ -9,7 +9,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -65.32187461535551 + value: -65.41359923093336 class: ThermoData xyz_dict: coords: @@ -33,7 +33,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -65.29331050705136 + value: -65.21257011291112 class: ThermoData xyz_dict: coords: @@ -57,7 +57,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -56.5966935357726 + value: -56.59669351430824 class: ThermoData xyz_dict: coords: @@ -105,7 +105,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -63.71272625182436 + value: -64.08427588092489 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydrogen isocyanide.yml b/input/reference_sets/main/Hydrogen isocyanide.yml index 0c9d869a58..218f42c143 100644 --- a/input/reference_sets/main/Hydrogen isocyanide.yml +++ b/input/reference_sets/main/Hydrogen isocyanide.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 45.22983733558431 + value: 45.121165345245025 class: ThermoData xyz_dict: coords: @@ -39,7 +39,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 45.05153696525562 + value: 45.173660451295376 class: ThermoData xyz_dict: coords: @@ -68,7 +68,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 55.80916233093711 + value: 55.81251863981068 class: ThermoData xyz_dict: coords: @@ -126,7 +126,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 48.23182887462395 + value: 47.82444023143831 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydrogen peroxide.yml b/input/reference_sets/main/Hydrogen peroxide.yml index f61f3ef3b2..e7476bed36 100644 --- a/input/reference_sets/main/Hydrogen peroxide.yml +++ b/input/reference_sets/main/Hydrogen peroxide.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -31.601248336906927 + value: -31.56395588853557 class: ThermoData xyz_dict: coords: @@ -45,7 +45,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -31.879768517086486 + value: -31.65466040975329 class: ThermoData xyz_dict: coords: @@ -79,7 +79,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -26.82915520655408 + value: -26.823283854367574 class: ThermoData xyz_dict: coords: @@ -147,7 +147,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -27.484131119074203 + value: -27.322960631354416 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydrogen sulfide.yml b/input/reference_sets/main/Hydrogen sulfide.yml index 0def3ffe11..ee49d30de2 100644 --- a/input/reference_sets/main/Hydrogen sulfide.yml +++ b/input/reference_sets/main/Hydrogen sulfide.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -5.512667578192357 + value: -5.455473164800461 class: ThermoData xyz_dict: coords: @@ -39,7 +39,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -5.022199495688019 + value: -4.892177222551838 class: ThermoData xyz_dict: coords: @@ -68,7 +68,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -5.3219490601361805 + value: -5.3213319657590885 class: ThermoData xyz_dict: coords: @@ -126,7 +126,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -5.844692533805104 + value: -5.622490792799388 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydroxide.yml b/input/reference_sets/main/Hydroxide.yml index 3e0fce9250..0c06bca9c2 100644 --- a/input/reference_sets/main/Hydroxide.yml +++ b/input/reference_sets/main/Hydroxide.yml @@ -9,7 +9,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -31.91237457647427 + value: -31.8906335476402 class: ThermoData xyz_dict: coords: @@ -33,7 +33,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -32.807207985240495 + value: -32.73465986911778 class: ThermoData xyz_dict: coords: @@ -57,7 +57,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 22.65687440466561 + value: 22.656874654370245 class: ThermoData xyz_dict: coords: @@ -105,7 +105,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -14.942206426851977 + value: -14.858528181811572 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydroxyformyl.yml b/input/reference_sets/main/Hydroxyformyl.yml index 3b95344478..62d4b69b92 100644 --- a/input/reference_sets/main/Hydroxyformyl.yml +++ b/input/reference_sets/main/Hydroxyformyl.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -42.59740921543797 + value: -42.717958390780076 class: ThermoData xyz_dict: coords: @@ -46,7 +46,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -42.78587706687014 + value: -42.614977814609404 class: ThermoData xyz_dict: coords: @@ -80,7 +80,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -29.579412825772625 + value: -29.57201274614672 class: ThermoData xyz_dict: coords: @@ -148,7 +148,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -37.576042012470964 + value: -38.015237612585366 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydroxyl.yml b/input/reference_sets/main/Hydroxyl.yml index c9d7d64b15..986d16bb90 100644 --- a/input/reference_sets/main/Hydroxyl.yml +++ b/input/reference_sets/main/Hydroxyl.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 8.817952082846773 + value: 8.83969311810046 class: ThermoData xyz_dict: coords: @@ -34,7 +34,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 8.81732771289579 + value: 8.89051436798835 class: ThermoData xyz_dict: coords: @@ -58,7 +58,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 14.989329407013981 + value: 14.989329495817087 class: ThermoData xyz_dict: coords: @@ -106,7 +106,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 10.737601777837817 + value: 10.737601734704935 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydroxylamine.yml b/input/reference_sets/main/Hydroxylamine.yml index be8a670a64..baa4adadfb 100644 --- a/input/reference_sets/main/Hydroxylamine.yml +++ b/input/reference_sets/main/Hydroxylamine.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -9.5636567650975 + value: -9.498637606140683 class: ThermoData xyz_dict: coords: @@ -51,7 +51,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -10.044643724574733 + value: -9.702097794014492 class: ThermoData xyz_dict: coords: @@ -90,7 +90,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -12.076601416684962 + value: -12.06978320212827 class: ThermoData xyz_dict: coords: @@ -168,7 +168,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -10.895915128353655 + value: -10.624433267418368 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydroxymethyl.yml b/input/reference_sets/main/Hydroxymethyl.yml index e159c49bce..4e3c320d69 100644 --- a/input/reference_sets/main/Hydroxymethyl.yml +++ b/input/reference_sets/main/Hydroxymethyl.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -3.936076986475018 + value: -3.9715724378776605 class: ThermoData xyz_dict: coords: @@ -52,7 +52,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -4.239701441196912 + value: -3.9301545852067368 class: ThermoData xyz_dict: coords: @@ -91,7 +91,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 3.4236583960059703 + value: 3.432094842816819 class: ThermoData xyz_dict: coords: @@ -169,7 +169,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -2.2578591997563953 + value: -2.3648517129279005 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydroxymethylene.yml b/input/reference_sets/main/Hydroxymethylene.yml index f434af57b4..338b6ce7f4 100644 --- a/input/reference_sets/main/Hydroxymethylene.yml +++ b/input/reference_sets/main/Hydroxymethylene.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 25.40965743146612 + value: 25.34560624958458 class: ThermoData xyz_dict: coords: @@ -46,7 +46,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 25.427715575649053 + value: 25.656104713105165 class: ThermoData xyz_dict: coords: @@ -80,7 +80,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 37.45069633332349 + value: 37.45314242337266 class: ThermoData xyz_dict: coords: @@ -148,7 +148,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 30.031596118974907 + value: 29.79269386943001 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydroxymethylium.yml b/input/reference_sets/main/Hydroxymethylium.yml index d97cd8bdd0..0be73be388 100644 --- a/input/reference_sets/main/Hydroxymethylium.yml +++ b/input/reference_sets/main/Hydroxymethylium.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 168.87349064074485 + value: 168.84426812406576 class: ThermoData xyz_dict: coords: @@ -51,7 +51,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 169.30309967829595 + value: 169.64844165646193 class: ThermoData xyz_dict: coords: @@ -90,7 +90,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 171.8216702148377 + value: 171.82526390252195 class: ThermoData xyz_dict: coords: @@ -168,7 +168,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 170.89917005247116 + value: 170.79828599939367 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydroxyoxomethylium.yml b/input/reference_sets/main/Hydroxyoxomethylium.yml index 28c911f53d..16f74efcb8 100644 --- a/input/reference_sets/main/Hydroxyoxomethylium.yml +++ b/input/reference_sets/main/Hydroxyoxomethylium.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 142.2933860439158 + value: 142.1723552116425 class: ThermoData xyz_dict: coords: @@ -45,7 +45,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 142.71052903572576 + value: 142.88790222433835 class: ThermoData xyz_dict: coords: @@ -79,7 +79,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 152.19395160871005 + value: 152.2019728673583 class: ThermoData xyz_dict: coords: @@ -147,7 +147,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 146.90089646977842 + value: 146.46057091067652 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hypobromite.yml b/input/reference_sets/main/Hypobromite.yml index 54c68f7530..f6f59082ae 100644 --- a/input/reference_sets/main/Hypobromite.yml +++ b/input/reference_sets/main/Hypobromite.yml @@ -9,7 +9,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 2.1231090514810225 + value: 2.126213805144758 class: ThermoData xyz_dict: coords: @@ -57,7 +57,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -17.299154587382905 + value: -17.38604521779387 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hypobromous acid.yml b/input/reference_sets/main/Hypobromous acid.yml index a0aafd745b..ecc8651228 100644 --- a/input/reference_sets/main/Hypobromous acid.yml +++ b/input/reference_sets/main/Hypobromous acid.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -13.356919189282815 + value: -13.353338878920589 class: ThermoData xyz_dict: coords: @@ -68,7 +68,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -13.680172348832226 + value: -13.628174717584425 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hypochlorous acid.yml b/input/reference_sets/main/Hypochlorous acid.yml index f94f37d779..68c37b8c77 100644 --- a/input/reference_sets/main/Hypochlorous acid.yml +++ b/input/reference_sets/main/Hypochlorous acid.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -18.601552913634304 + value: -18.587129712133216 class: ThermoData xyz_dict: coords: @@ -39,7 +39,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -18.52540460070368 + value: -18.413564613370248 class: ThermoData xyz_dict: coords: @@ -68,7 +68,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -16.47357039681302 + value: -16.470548417289514 class: ThermoData xyz_dict: coords: @@ -126,7 +126,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -15.66899272190771 + value: -15.604773595416217 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hypoflorous acid.yml b/input/reference_sets/main/Hypoflorous acid.yml index 93c0cf1b54..1732cecac5 100644 --- a/input/reference_sets/main/Hypoflorous acid.yml +++ b/input/reference_sets/main/Hypoflorous acid.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -20.36551016104135 + value: -20.473436866646804 class: ThermoData xyz_dict: coords: @@ -39,7 +39,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -20.5556071113957 + value: -20.435396235885207 class: ThermoData xyz_dict: coords: @@ -68,7 +68,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -20.982596787661265 + value: -20.980714429043108 class: ThermoData xyz_dict: coords: @@ -126,7 +126,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -19.518994613721016 + value: -19.948031676858655 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hypofluorite.yml b/input/reference_sets/main/Hypofluorite.yml index 84a8246a09..859061c049 100644 --- a/input/reference_sets/main/Hypofluorite.yml +++ b/input/reference_sets/main/Hypofluorite.yml @@ -9,7 +9,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -25.110307171662196 + value: -25.25496035901064 class: ThermoData xyz_dict: coords: @@ -33,7 +33,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -25.918765400772376 + value: -25.90475693681151 class: ThermoData xyz_dict: coords: @@ -57,7 +57,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 2.8319894722084245 + value: 2.834103401946498 class: ThermoData xyz_dict: coords: @@ -105,7 +105,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -18.233382129467508 + value: -18.80235930950924 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Imidogen.yml b/input/reference_sets/main/Imidogen.yml index 4c6e02fb69..e1c3158723 100644 --- a/input/reference_sets/main/Imidogen.yml +++ b/input/reference_sets/main/Imidogen.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 85.17228645694165 + value: 85.18678021717925 class: ThermoData xyz_dict: coords: @@ -34,7 +34,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 85.43595779034284 + value: 85.50032701437222 class: ThermoData xyz_dict: coords: @@ -58,7 +58,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 80.04338455153336 + value: 80.0433850581842 class: ThermoData xyz_dict: coords: @@ -106,7 +106,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 83.46403158664367 + value: 83.51990631265363 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Iminomethyl.yml b/input/reference_sets/main/Iminomethyl.yml index fd8d288fee..646124582e 100644 --- a/input/reference_sets/main/Iminomethyl.yml +++ b/input/reference_sets/main/Iminomethyl.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 70.05738976237934 + value: 69.9834056611025 class: ThermoData xyz_dict: coords: @@ -46,7 +46,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 69.65191082344256 + value: 69.86201747836743 class: ThermoData xyz_dict: coords: @@ -80,7 +80,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 71.63983316425517 + value: 71.64444888696531 class: ThermoData xyz_dict: coords: @@ -148,7 +148,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 69.5391238112964 + value: 69.27024171067718 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Isobutene.yml b/input/reference_sets/main/Isobutene.yml index 5502674360..2546e30277 100644 --- a/input/reference_sets/main/Isobutene.yml +++ b/input/reference_sets/main/Isobutene.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -3.510770776881454 + value: -3.7331721542526206 class: ThermoData xyz_dict: coords: @@ -93,7 +93,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -4.1042961329015695 + value: -3.210904683229532 class: ThermoData xyz_dict: coords: @@ -167,7 +167,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 20.82738846689534 + value: 20.857030916816854 class: ThermoData xyz_dict: coords: @@ -315,7 +315,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 1.4367417409709224 + value: 0.6801188727297424 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Isocyanic acid.yml b/input/reference_sets/main/Isocyanic acid.yml index e78e149ed2..33ed219939 100644 --- a/input/reference_sets/main/Isocyanic acid.yml +++ b/input/reference_sets/main/Isocyanic acid.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -27.53997082603141 + value: -27.668921576253446 class: ThermoData xyz_dict: coords: @@ -45,7 +45,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -28.206866111607834 + value: -28.03235280146906 class: ThermoData xyz_dict: coords: @@ -79,7 +79,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -21.925816367304765 + value: -21.917448970563736 class: ThermoData xyz_dict: coords: @@ -147,7 +147,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -26.934127671478176 + value: -27.402965029562413 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Isofulminic acid.yml b/input/reference_sets/main/Isofulminic acid.yml index fda1d1b36d..df95fa6c96 100644 --- a/input/reference_sets/main/Isofulminic acid.yml +++ b/input/reference_sets/main/Isofulminic acid.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 41.49476284160841 + value: 41.363677903032055 class: ThermoData xyz_dict: coords: @@ -45,7 +45,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 40.90774639563739 + value: 41.06333308164582 class: ThermoData xyz_dict: coords: @@ -113,7 +113,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 42.81809369372423 + value: 42.34700485382101 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Isoprene.yml b/input/reference_sets/main/Isoprene.yml index 1ffe29bb85..e09efbf509 100644 --- a/input/reference_sets/main/Isoprene.yml +++ b/input/reference_sets/main/Isoprene.yml @@ -20,7 +20,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 18.958894083450975 + value: 18.609890516324043 class: ThermoData xyz_dict: coords: @@ -99,7 +99,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 18.17026139049305 + value: 19.103923404461288 class: ThermoData xyz_dict: coords: @@ -178,7 +178,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 55.46153376385137 + value: 55.49893832647623 class: ThermoData xyz_dict: coords: @@ -336,7 +336,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 28.7430430068911 + value: 27.51989912597508 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ketene.yml b/input/reference_sets/main/Ketene.yml index 7acde3e5ff..78e99cd01e 100644 --- a/input/reference_sets/main/Ketene.yml +++ b/input/reference_sets/main/Ketene.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -11.088534802489443 + value: -11.282634607532792 class: ThermoData xyz_dict: coords: @@ -51,7 +51,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -11.479670020428335 + value: -11.219701361755737 class: ThermoData xyz_dict: coords: @@ -90,7 +90,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 4.945899120186813 + value: 4.957951838290158 class: ThermoData xyz_dict: coords: @@ -168,7 +168,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -6.899829053605681 + value: -7.608658891759396 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Lithium Bromine.yml b/input/reference_sets/main/Lithium Bromine.yml new file mode 100644 index 0000000000..de50be1c25 --- /dev/null +++ b/input/reference_sets/main/Lithium Bromine.yml @@ -0,0 +1,74 @@ +RMG_version: 3.1.0 +adjacency_list: | + 1 Li u0 p0 c0 {2,S} + 2 Br u0 p3 c0 {1,S} +calculated_data: + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -36.55107098761214 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 2.01859144 + - - 0.0 + - 0.0 + - -0.17312375 + isotopes: + - 7 + - 79 + symbols: + - Li + - Br +charge: 0 +class: ReferenceSpecies +datetime: 2021-09-25 15:51 +default_xyz_chemistry: + basis: def2tzvp + class: LevelOfTheory + method: wb97xd3 + software: qchem +formula: BrLi +inchi: InChI=1S/BrH.Li/h1H;/q;+1/p-1 +inchi_key: AMXOYNBUYSYVKV-UHFFFAOYSA-M +index: 432 +label: Lithium Bromine +molecular_weight: + class: ScalarQuantity + units: amu + value: 86.84500475011282 +multiplicity: 1 +preferred_reference: CCCBDB +reference_data: + CCCBDB: + class: ReferenceDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kJ/mol + value: -153.97 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.0 + - - 0.0 + - 0.0 + - 2.1704 + isotopes: + - 7 + - 79 + symbols: + - Li + - Br +smiles: '[Li]Br' diff --git a/input/reference_sets/main/Lithium Chloride.yml b/input/reference_sets/main/Lithium Chloride.yml new file mode 100644 index 0000000000..1f0baa7113 --- /dev/null +++ b/input/reference_sets/main/Lithium Chloride.yml @@ -0,0 +1,108 @@ +RMG_version: 3.1.0 +adjacency_list: | + 1 Li u0 p0 c0 {2,S} + 2 Cl u0 p3 c0 {1,S} +calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -44.9452605890313 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.7276818055 + - - 0.0 + - 0.0 + - -0.3048850245 + isotopes: + - 7 + - 35 + symbols: + - Li + - Cl + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -45.09770626360069 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.7274915 + - - 0.0 + - 0.0 + - -0.30507533 + isotopes: + - 7 + - 35 + symbols: + - Li + - Cl +charge: 0 +class: ReferenceSpecies +datetime: 2021-09-25 15:51 +default_xyz_chemistry: + basis: def2tzvp + class: LevelOfTheory + method: wb97xd3 + software: qchem +formula: ClLi +inchi: InChI=1S/ClH.Li/h1H;/q;+1/p-1 +inchi_key: KWGKDLIKAYFUFQ-UHFFFAOYSA-M +index: 431 +label: Lithium Chloride +molecular_weight: + class: ScalarQuantity + units: amu + value: 42.39314218081344 +multiplicity: 1 +preferred_reference: CCCBDB +reference_data: + CCCBDB: + atomization_energy: + class: ScalarQuantity + units: kJ/mol + value: 472.93 + class: ReferenceDataEntry + thermo_data: + H298: + class: ScalarQuantity + uncertainty: 12.6 + uncertainty_type: +|- + units: kJ/mol + value: -195.72 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.0 + - - 0.0 + - 0.0 + - 2.0207 + isotopes: + - 7 + - 35 + symbols: + - Li + - Cl + zpe: + class: ScalarQuantity + units: kJ/mol + value: 3.8346283324654964 +smiles: '[Li]Cl' diff --git a/input/reference_sets/main/Lithium Fluoride.yml b/input/reference_sets/main/Lithium Fluoride.yml new file mode 100644 index 0000000000..4fa674b5ae --- /dev/null +++ b/input/reference_sets/main/Lithium Fluoride.yml @@ -0,0 +1,108 @@ +RMG_version: 3.1.0 +adjacency_list: | + 1 Li u0 p0 c0 {2,S} + 2 F u0 p3 c0 {1,S} +calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -80.93420076075435 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.1802479025 + - - 0.0 + - 0.0 + - -0.3934159675 + isotopes: + - 7 + - 19 + symbols: + - Li + - F + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -79.09873121311651 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.18030521 + - - 0.0 + - 0.0 + - -0.39335866 + isotopes: + - 7 + - 19 + symbols: + - Li + - F +charge: 0 +class: ReferenceSpecies +datetime: 2021-09-25 15:51 +default_xyz_chemistry: + basis: def2tzvp + class: LevelOfTheory + method: wb97xd3 + software: qchem +formula: FLi +inchi: InChI=1S/FH.Li/h1H;/q;+1/p-1 +inchi_key: PQXKHYXIUOZZFA-UHFFFAOYSA-M +index: 430 +label: Lithium Fluoride +molecular_weight: + class: ScalarQuantity + units: amu + value: 25.939405273131484 +multiplicity: 1 +preferred_reference: CCCBDB +reference_data: + CCCBDB: + atomization_energy: + class: ScalarQuantity + units: kJ/mol + value: 575.57 + class: ReferenceDataEntry + thermo_data: + H298: + class: ScalarQuantity + uncertainty: 8.4 + uncertainty_type: +|- + units: kJ/mol + value: -340.79 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.0 + - - 0.0 + - 0.0 + - 1.5639 + isotopes: + - 19 + - 7 + symbols: + - F + - Li + zpe: + class: ScalarQuantity + units: kJ/mol + value: 5.42754815276786 +smiles: '[Li]F' diff --git a/input/reference_sets/main/Lithium Hydride.yml b/input/reference_sets/main/Lithium Hydride.yml new file mode 100644 index 0000000000..7d68f3e5c1 --- /dev/null +++ b/input/reference_sets/main/Lithium Hydride.yml @@ -0,0 +1,108 @@ +RMG_version: 3.1.0 +adjacency_list: | + 1 Li u0 p0 c0 {2,S} + 2 H u0 p0 c0 {1,S} +calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 32.95874649939025 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.40144624 + - - 0.0 + - 0.0 + - -1.20433872 + isotopes: + - 7 + - 1 + symbols: + - Li + - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 31.14747211169462 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.40139697 + - - 0.0 + - 0.0 + - -1.20438799 + isotopes: + - 7 + - 1 + symbols: + - Li + - H +charge: 0 +class: ReferenceSpecies +datetime: 2021-09-25 15:51 +default_xyz_chemistry: + basis: def2tzvp + class: LevelOfTheory + method: wb97xd3 + software: qchem +formula: HLi +inchi: InChI=1S/Li.H +inchi_key: SIAPCJWMELPYOE-UHFFFAOYSA-N +index: 427 +label: Lithium Hydride +molecular_weight: + class: ScalarQuantity + units: amu + value: 7.9489716696159585 +multiplicity: 1 +preferred_reference: CCCBDB +reference_data: + CCCBDB: + atomization_energy: + class: ScalarQuantity + units: kJ/mol + value: 232.97 + class: ReferenceDataEntry + thermo_data: + H298: + class: ScalarQuantity + uncertainty: 0.04 + uncertainty_type: +|- + units: kJ/mol + value: 140.62 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.0 + - - 0.0 + - 0.0 + - 1.5949 + isotopes: + - 7 + - 1 + symbols: + - Li + - H + zpe: + class: ScalarQuantity + units: kJ/mol + value: 8.34936359140795 +smiles: '[Li][H]' diff --git a/input/reference_sets/main/Lithium Hydroxide.yml b/input/reference_sets/main/Lithium Hydroxide.yml new file mode 100644 index 0000000000..3e6c12d152 --- /dev/null +++ b/input/reference_sets/main/Lithium Hydroxide.yml @@ -0,0 +1,126 @@ +RMG_version: 3.1.0 +adjacency_list: | + 1 Li u0 p0 c0 {2,S} + 2 O u0 p2 c0 {1,S} {3,S} + 3 H u0 p0 c0 {2,S} +calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -56.333029772892836 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -0.0001962384 + - 1.2677313558 + - - 0.0 + - 0.0001967227 + - -0.3173225242 + - - -0.0 + - -0.0009850666 + - -1.2646138742 + isotopes: + - 7 + - 16 + - 1 + symbols: + - Li + - O + - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -52.31866107779808 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -0.00019624 + - 1.26773132 + - - 0.0 + - 0.0001967 + - -0.31732256 + - - 0.0 + - -0.00098511 + - -1.26461391 + isotopes: + - 7 + - 16 + - 1 + symbols: + - Li + - O + - H +charge: 0 +class: ReferenceSpecies +datetime: 2021-09-25 15:51 +default_xyz_chemistry: + basis: def2tzvp + class: LevelOfTheory + method: wb97xd3 + software: qchem +formula: HLiO +inchi: InChI=1S/Li.H2O/h;1H2/q+1;/p-1 +inchi_key: WMFOQBRAJBCJND-UHFFFAOYSA-M +index: 428 +label: Lithium Hydroxide +molecular_weight: + class: ScalarQuantity + units: amu + value: 23.948372134466013 +multiplicity: 1 +preferred_reference: CCCBDB +reference_data: + CCCBDB: + atomization_energy: + class: ScalarQuantity + units: kJ/mol + value: 847.74 + class: ReferenceDataEntry + thermo_data: + H298: + class: ScalarQuantity + uncertainty: 5.0 + uncertainty_type: +|- + units: kJ/mol + value: -229.0 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.0 + - - 0.0 + - 0.0 + - -1.5816 + - - 0.0 + - 0.0 + - 0.9691 + isotopes: + - 16 + - 7 + - 1 + symbols: + - O + - Li + - H + zpe: + class: ScalarQuantity + uncertainty: 0.9 + uncertainty_type: +|- + units: kJ/mol + value: 30.332511723758184 +smiles: '[Li]O' diff --git a/input/reference_sets/main/Malononitrile.yml b/input/reference_sets/main/Malononitrile.yml index e4c962232c..9d84a2880d 100644 --- a/input/reference_sets/main/Malononitrile.yml +++ b/input/reference_sets/main/Malononitrile.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 62.432582692790135 + value: 62.07911715682135 class: ThermoData xyz_dict: coords: @@ -63,7 +63,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 61.66401888720406 + value: 62.026360203826925 class: ThermoData xyz_dict: coords: @@ -112,7 +112,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 90.9210345956827 + value: 90.94229053024156 class: ThermoData xyz_dict: coords: @@ -210,7 +210,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 71.19310403584993 + value: 69.90203164758603 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Metadifluorobenzene.yml b/input/reference_sets/main/Metadifluorobenzene.yml index 3fdb935dc0..2ecc9013b5 100644 --- a/input/reference_sets/main/Metadifluorobenzene.yml +++ b/input/reference_sets/main/Metadifluorobenzene.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -72.89942549233551 + value: -73.77703504997858 class: ThermoData xyz_dict: coords: @@ -93,7 +93,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -74.46164763987046 + value: -73.78596953219828 class: ThermoData xyz_dict: coords: @@ -167,7 +167,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -13.498072066762816 + value: -13.453250761561494 class: ThermoData xyz_dict: coords: @@ -315,7 +315,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -63.15925140008282 + value: -66.42981352896253 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methane.yml b/input/reference_sets/main/Methane.yml index fa74a84d66..55b936fa3c 100644 --- a/input/reference_sets/main/Methane.yml +++ b/input/reference_sets/main/Methane.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -17.68195502585609 + value: -17.658560732506746 class: ThermoData xyz_dict: coords: @@ -51,7 +51,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -17.71375968929687 + value: -17.333108831280327 class: ThermoData xyz_dict: coords: @@ -90,7 +90,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -19.08824062883603 + value: -19.086506446247736 class: ThermoData xyz_dict: coords: @@ -168,7 +168,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -18.141411428561238 + value: -18.04516667726189 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methanethiol.yml b/input/reference_sets/main/Methanethiol.yml index 03fcaaf348..8edd1b2d44 100644 --- a/input/reference_sets/main/Methanethiol.yml +++ b/input/reference_sets/main/Methanethiol.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -6.2923109191362085 + value: -6.293540133209105 class: ThermoData xyz_dict: coords: @@ -57,7 +57,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -5.840520320970291 + value: -5.456087110011559 class: ThermoData xyz_dict: coords: @@ -101,7 +101,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -1.8866488330996802 + value: -1.8758333618975294 class: ThermoData xyz_dict: coords: @@ -189,7 +189,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -5.8843666230893765 + value: -5.854128449962412 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methanide.yml b/input/reference_sets/main/Methanide.yml index 97edb0fdaa..c5e79d9d99 100644 --- a/input/reference_sets/main/Methanide.yml +++ b/input/reference_sets/main/Methanide.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 34.93248918598726 + value: 34.91939388713185 class: ThermoData xyz_dict: coords: @@ -45,7 +45,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 33.919055395515365 + value: 34.15980331824903 class: ThermoData xyz_dict: coords: @@ -79,7 +79,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 62.37256189111173 + value: 62.37422197102509 class: ThermoData xyz_dict: coords: @@ -147,7 +147,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 41.779991561763865 + value: 41.73658706595868 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methanimine.yml b/input/reference_sets/main/Methanimine.yml index dd021d61a7..f8ffaea228 100644 --- a/input/reference_sets/main/Methanimine.yml +++ b/input/reference_sets/main/Methanimine.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 21.583713781503842 + value: 21.547250027350195 class: ThermoData xyz_dict: coords: @@ -51,7 +51,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 21.244054479095677 + value: 21.583845985526604 class: ThermoData xyz_dict: coords: @@ -90,7 +90,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 22.736292436080724 + value: 22.739884391509143 class: ThermoData xyz_dict: coords: @@ -168,7 +168,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 21.8481637317402 + value: 21.719402701621 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methanol.yml b/input/reference_sets/main/Methanol.yml index 0907310303..46ac5107fc 100644 --- a/input/reference_sets/main/Methanol.yml +++ b/input/reference_sets/main/Methanol.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -48.087590261375794 + value: -48.084936447392245 class: ThermoData xyz_dict: coords: @@ -57,7 +57,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -48.32505790052403 + value: -47.89269645249318 class: ThermoData xyz_dict: coords: @@ -101,7 +101,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -41.00417349879958 + value: -40.996780990747276 class: ThermoData xyz_dict: coords: @@ -189,7 +189,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -45.43878388394241 + value: -45.404529425791544 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methoxide.yml b/input/reference_sets/main/Methoxide.yml index f535c30c06..f8b6369fda 100644 --- a/input/reference_sets/main/Methoxide.yml +++ b/input/reference_sets/main/Methoxide.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.79119663210667 + value: -30.819965401772343 class: ThermoData xyz_dict: coords: @@ -51,7 +51,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -31.643854157641506 + value: -31.346383067425997 class: ThermoData xyz_dict: coords: @@ -90,7 +90,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -8.65883671173311 + value: -8.655965622342118 class: ThermoData xyz_dict: coords: @@ -168,7 +168,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -24.289356758168342 + value: -24.389797805932478 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methoxy.yml b/input/reference_sets/main/Methoxy.yml index fc7de3bc1f..8b6ac7bcb8 100644 --- a/input/reference_sets/main/Methoxy.yml +++ b/input/reference_sets/main/Methoxy.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 4.758575847175505 + value: 4.726853568033487 class: ThermoData xyz_dict: coords: @@ -52,7 +52,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 4.556639673269215 + value: 4.863805497547269 class: ThermoData xyz_dict: coords: @@ -91,7 +91,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 6.142179713937708 + value: 6.147909175348803 class: ThermoData xyz_dict: coords: @@ -169,7 +169,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 3.7012298947570987 + value: 3.5981491456146264 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methoxyacetonitrile.yml b/input/reference_sets/main/Methoxyacetonitrile.yml index 30b7232477..2a203e927c 100644 --- a/input/reference_sets/main/Methoxyacetonitrile.yml +++ b/input/reference_sets/main/Methoxyacetonitrile.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -8.372292422132274 + value: -8.615114237291174 class: ThermoData xyz_dict: coords: @@ -81,7 +81,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -9.072613676710919 + value: -8.422779573577081 class: ThermoData xyz_dict: coords: @@ -145,7 +145,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 12.836038163739037 + value: 12.862018075816628 class: ThermoData xyz_dict: coords: @@ -273,7 +273,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -1.4835702413249356 + value: -2.3335229203817236 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methyl bromide.yml b/input/reference_sets/main/Methyl bromide.yml index a1ea931c02..7b18623b8d 100644 --- a/input/reference_sets/main/Methyl bromide.yml +++ b/input/reference_sets/main/Methyl bromide.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -8.53367114535233 + value: -8.526958683798917 class: ThermoData xyz_dict: coords: @@ -90,7 +90,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -10.420189728109237 + value: -10.4965806942067 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methyl fluoride.yml b/input/reference_sets/main/Methyl fluoride.yml index 348a8edd35..81859edcb3 100644 --- a/input/reference_sets/main/Methyl fluoride.yml +++ b/input/reference_sets/main/Methyl fluoride.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -56.78500554957911 + value: -56.92743021359066 class: ThermoData xyz_dict: coords: @@ -51,7 +51,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -56.89972537356489 + value: -56.56712129765841 class: ThermoData xyz_dict: coords: @@ -90,7 +90,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -53.20703176670022 + value: -53.20368636123624 class: ThermoData xyz_dict: coords: @@ -168,7 +168,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -57.3889323288006 + value: -57.94475291694611 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methyl formate.yml b/input/reference_sets/main/Methyl formate.yml index 5c96f3bcf5..8355d47353 100644 --- a/input/reference_sets/main/Methyl formate.yml +++ b/input/reference_sets/main/Methyl formate.yml @@ -15,7 +15,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -86.17306914896217 + value: -86.31415584317645 class: ThermoData xyz_dict: coords: @@ -69,7 +69,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -86.5473445915952 + value: -86.03317802106218 class: ThermoData xyz_dict: coords: @@ -123,7 +123,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -72.654477856599 + value: -72.63744824592426 class: ThermoData xyz_dict: coords: @@ -231,7 +231,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -80.76062507074649 + value: -81.25136279528789 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methyl hydroperoxide.yml b/input/reference_sets/main/Methyl hydroperoxide.yml index 10f2242e30..d8562ce6fe 100644 --- a/input/reference_sets/main/Methyl hydroperoxide.yml +++ b/input/reference_sets/main/Methyl hydroperoxide.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.034767787193182 + value: -30.05470056647345 class: ThermoData xyz_dict: coords: @@ -63,7 +63,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.39723952166772 + value: -29.9408542331833 class: ThermoData xyz_dict: coords: @@ -112,7 +112,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -25.90065212905584 + value: -25.885223148692365 class: ThermoData xyz_dict: coords: @@ -210,7 +210,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -26.255631193128803 + value: -26.285205156344624 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methyl nitrate.yml b/input/reference_sets/main/Methyl nitrate.yml index 533e081087..4ee084dd57 100644 --- a/input/reference_sets/main/Methyl nitrate.yml +++ b/input/reference_sets/main/Methyl nitrate.yml @@ -15,7 +15,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -28.70576671031716 + value: -28.80595375753609 class: ThermoData xyz_dict: coords: @@ -69,7 +69,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -29.188037460532513 + value: -28.740776218475762 class: ThermoData xyz_dict: coords: @@ -123,7 +123,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -40.15462348843995 + value: -40.13184123874848 class: ThermoData xyz_dict: coords: @@ -231,7 +231,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -29.721441779244472 + value: -30.037662449598745 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methyl nitrite.yml b/input/reference_sets/main/Methyl nitrite.yml index a8984a8c33..15103ff55d 100644 --- a/input/reference_sets/main/Methyl nitrite.yml +++ b/input/reference_sets/main/Methyl nitrite.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -14.630656123744307 + value: -14.710097172521541 class: ThermoData xyz_dict: coords: @@ -63,7 +63,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -14.80705721070792 + value: -14.409237711525714 class: ThermoData xyz_dict: coords: @@ -112,7 +112,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -20.17457718055617 + value: -20.157381063580385 class: ThermoData xyz_dict: coords: @@ -210,7 +210,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -13.758656351460946 + value: -14.012904042753437 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methyl propyl ether.yml b/input/reference_sets/main/Methyl propyl ether.yml index cdaeb7e50b..38af279928 100644 --- a/input/reference_sets/main/Methyl propyl ether.yml +++ b/input/reference_sets/main/Methyl propyl ether.yml @@ -22,7 +22,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -57.53692286186226 + value: -57.70640038222185 class: ThermoData xyz_dict: coords: @@ -111,7 +111,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -58.181380144748935 + value: -57.04905382668252 class: ThermoData xyz_dict: coords: @@ -200,7 +200,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -37.8652355239781 + value: -37.829918300877004 class: ThermoData xyz_dict: coords: @@ -378,7 +378,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -53.557354202457724 + value: -54.095709189777686 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methyl.yml b/input/reference_sets/main/Methyl.yml index 0f09b6a01d..b6f5dbb697 100644 --- a/input/reference_sets/main/Methyl.yml +++ b/input/reference_sets/main/Methyl.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 34.98060309074098 + value: 34.96538388581636 class: ThermoData xyz_dict: coords: @@ -46,7 +46,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 34.884724172749976 + value: 35.13488253198877 class: ThermoData xyz_dict: coords: @@ -80,7 +80,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 36.196122008299156 + value: 36.20009581720052 class: ThermoData xyz_dict: coords: @@ -148,7 +148,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 35.32652922037944 + value: 35.28094227124083 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methylamidogen anion.yml b/input/reference_sets/main/Methylamidogen anion.yml index e4e87fd3f7..bc08528dd3 100644 --- a/input/reference_sets/main/Methylamidogen anion.yml +++ b/input/reference_sets/main/Methylamidogen anion.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 33.29144002554013 + value: 33.28596651077531 class: ThermoData xyz_dict: coords: @@ -57,7 +57,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 31.971328565710294 + value: 32.36232413419147 class: ThermoData xyz_dict: coords: @@ -101,7 +101,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 52.443073041967125 + value: 52.45071558392712 class: ThermoData xyz_dict: coords: @@ -189,7 +189,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 37.96516236939064 + value: 37.97067103891742 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methylamidogen.yml b/input/reference_sets/main/Methylamidogen.yml index e40022cb8e..7440cb0427 100644 --- a/input/reference_sets/main/Methylamidogen.yml +++ b/input/reference_sets/main/Methylamidogen.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 42.95247015414784 + value: 42.94676385529454 class: ThermoData xyz_dict: coords: @@ -58,7 +58,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 42.49449955595169 + value: 42.90553216581488 class: ThermoData xyz_dict: coords: @@ -102,7 +102,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 38.71289342070193 + value: 38.72123384287436 class: ThermoData xyz_dict: coords: @@ -190,7 +190,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 38.91390165817024 + value: 38.91917616498759 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methylamine.yml b/input/reference_sets/main/Methylamine.yml index a7a87a1e1a..2b3c1c3108 100644 --- a/input/reference_sets/main/Methylamine.yml +++ b/input/reference_sets/main/Methylamine.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -4.462417700410358 + value: -4.43360600266889 class: ThermoData xyz_dict: coords: @@ -63,7 +63,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -4.975310866197949 + value: -4.436183033084006 class: ThermoData xyz_dict: coords: @@ -112,7 +112,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -6.650111803596077 + value: -6.640582218287305 class: ThermoData xyz_dict: coords: @@ -210,7 +210,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -7.350607816246181 + value: -7.207582323393817 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methylcyclopentane.yml b/input/reference_sets/main/Methylcyclopentane.yml index b1a9495c38..9757c2805b 100644 --- a/input/reference_sets/main/Methylcyclopentane.yml +++ b/input/reference_sets/main/Methylcyclopentane.yml @@ -25,7 +25,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -25.36411759258069 + value: -25.695368685434918 class: ThermoData xyz_dict: coords: @@ -129,7 +129,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -26.346113770694856 + value: -24.948021928865312 class: ThermoData xyz_dict: coords: @@ -233,7 +233,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 15.306560143340946 + value: 15.350429559624914 class: ThermoData xyz_dict: coords: @@ -441,7 +441,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -19.550012273418748 + value: -20.68252506760383 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methylene fluoride.yml b/input/reference_sets/main/Methylene fluoride.yml index e45ab38d18..9105919569 100644 --- a/input/reference_sets/main/Methylene fluoride.yml +++ b/input/reference_sets/main/Methylene fluoride.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -108.68670303420646 + value: -108.99731975706713 class: ThermoData xyz_dict: coords: @@ -51,7 +51,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -108.89199885582626 + value: -108.6175993828091 class: ThermoData xyz_dict: coords: @@ -90,7 +90,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -102.61019870896847 + value: -102.6031302644781 class: ThermoData xyz_dict: coords: @@ -168,7 +168,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -109.78447900460873 + value: -110.99473336069525 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methylene.yml b/input/reference_sets/main/Methylene.yml index 8740878597..1b5dba4680 100644 --- a/input/reference_sets/main/Methylene.yml +++ b/input/reference_sets/main/Methylene.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 93.17509925919343 + value: 93.12699524628766 class: ThermoData xyz_dict: coords: @@ -40,7 +40,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 93.28318019890906 + value: 93.42948328332903 class: ThermoData xyz_dict: coords: @@ -69,7 +69,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 97.63586107547737 + value: 97.63692853169846 class: ThermoData xyz_dict: coords: @@ -127,7 +127,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 94.79096671690394 + value: 94.60929546994211 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methyleneamidogen anion.yml b/input/reference_sets/main/Methyleneamidogen anion.yml index 1e650c3053..08026cf6a9 100644 --- a/input/reference_sets/main/Methyleneamidogen anion.yml +++ b/input/reference_sets/main/Methyleneamidogen anion.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 46.89833678292014 + value: 46.82693563791957 class: ThermoData xyz_dict: coords: @@ -45,7 +45,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 45.84178838396334 + value: 46.03676100342988 class: ThermoData xyz_dict: coords: @@ -79,7 +79,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 64.32340904914302 + value: 64.32585650139073 class: ThermoData xyz_dict: coords: @@ -147,7 +147,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 50.79486778569063 + value: 50.52801500913211 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methyleneamidogen.yml b/input/reference_sets/main/Methyleneamidogen.yml index fdcec0fb09..413d69813e 100644 --- a/input/reference_sets/main/Methyleneamidogen.yml +++ b/input/reference_sets/main/Methyleneamidogen.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 57.42199485456439 + value: 57.34971651379509 class: ThermoData xyz_dict: coords: @@ -46,7 +46,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 57.2776590094174 + value: 57.491808027251544 class: ThermoData xyz_dict: coords: @@ -80,7 +80,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 58.17169100187083 + value: 58.175127099008584 class: ThermoData xyz_dict: coords: @@ -148,7 +148,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 56.68253935505438 + value: 56.41534190112269 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methylidyne.yml b/input/reference_sets/main/Methylidyne.yml index 791a513407..50ff8edbfb 100644 --- a/input/reference_sets/main/Methylidyne.yml +++ b/input/reference_sets/main/Methylidyne.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 141.03979876442912 + value: 140.9556989367646 class: ThermoData xyz_dict: coords: @@ -34,7 +34,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 141.33982729193377 + value: 141.3956631503176 class: ThermoData xyz_dict: coords: @@ -58,7 +58,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 151.50481529806638 + value: 151.50481775694095 class: ThermoData xyz_dict: coords: @@ -106,7 +106,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 145.66239323284944 + value: 145.34248436760922 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methylium.yml b/input/reference_sets/main/Methylium.yml index bddcf16bf9..999915fb50 100644 --- a/input/reference_sets/main/Methylium.yml +++ b/input/reference_sets/main/Methylium.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 260.7584951565509 + value: 260.7465274473248 class: ThermoData xyz_dict: coords: @@ -45,7 +45,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 261.09335412948644 + value: 261.3592221807573 class: ThermoData xyz_dict: coords: @@ -79,7 +79,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 261.6691278611204 + value: 261.67020481938795 class: ThermoData xyz_dict: coords: @@ -147,7 +147,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 260.90735064873166 + value: 260.86501370808503 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methylperoxy anion.yml b/input/reference_sets/main/Methylperoxy anion.yml index 51e74e6b21..d03ab8947f 100644 --- a/input/reference_sets/main/Methylperoxy anion.yml +++ b/input/reference_sets/main/Methylperoxy anion.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -23.055681491417943 + value: -23.10886207892072 class: ThermoData xyz_dict: coords: @@ -57,7 +57,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -24.024213372636602 + value: -23.682276964439833 class: ThermoData xyz_dict: coords: @@ -101,7 +101,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 5.434491986537564 + value: 5.446769199927168 class: ThermoData xyz_dict: coords: @@ -189,7 +189,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -13.190421604604278 + value: -13.356498209110752 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methylperoxy.yml b/input/reference_sets/main/Methylperoxy.yml index 1233c09ca7..0f18967d74 100644 --- a/input/reference_sets/main/Methylperoxy.yml +++ b/input/reference_sets/main/Methylperoxy.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 3.369110462036147 + value: 3.3180393816515705 class: ThermoData xyz_dict: coords: @@ -58,7 +58,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 3.0924765660027975 + value: 3.4519164890870675 class: ThermoData xyz_dict: coords: @@ -102,7 +102,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 1.5792506444517604 + value: 1.5901166145241916 class: ThermoData xyz_dict: coords: @@ -190,7 +190,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 2.674690992729299 + value: 2.510932898714522 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methylthiirane.yml b/input/reference_sets/main/Methylthiirane.yml index 982e080095..6db90bc668 100644 --- a/input/reference_sets/main/Methylthiirane.yml +++ b/input/reference_sets/main/Methylthiirane.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 9.556767661067312 + value: 9.371874598066354 class: ThermoData xyz_dict: coords: @@ -81,7 +81,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 9.512102717529974 + value: 10.19861142497898 class: ThermoData xyz_dict: coords: @@ -145,7 +145,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 32.2841718643913 + value: 32.31039088386378 class: ThermoData xyz_dict: coords: @@ -273,7 +273,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 13.629188199906675 + value: 13.002420283337132 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitrate.yml b/input/reference_sets/main/Nitrate.yml index cb4408de16..d0f85f4802 100644 --- a/input/reference_sets/main/Nitrate.yml +++ b/input/reference_sets/main/Nitrate.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -71.96088884986472 + value: -72.03520628393258 class: ThermoData xyz_dict: coords: @@ -45,7 +45,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -73.05924986068285 + value: -72.94334138584402 class: ThermoData xyz_dict: coords: @@ -79,7 +79,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -63.15909151847751 + value: -63.15045228042284 class: ThermoData xyz_dict: coords: @@ -147,7 +147,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -71.42280686179926 + value: -71.682785892001 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitric acid.yml b/input/reference_sets/main/Nitric acid.yml index 51f24202c9..2f01b58153 100644 --- a/input/reference_sets/main/Nitric acid.yml +++ b/input/reference_sets/main/Nitric acid.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -31.380785534652752 + value: -31.42462771197233 class: ThermoData xyz_dict: coords: @@ -51,7 +51,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -31.754785723748544 + value: -31.536956528127735 class: ThermoData xyz_dict: coords: @@ -90,7 +90,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -42.8494262264808 + value: -42.8352185188873 class: ThermoData xyz_dict: coords: @@ -168,7 +168,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -32.742277976723166 + value: -32.868581699347125 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitric oxide.yml b/input/reference_sets/main/Nitric oxide.yml index b21d3f139d..69f6ef2eba 100644 --- a/input/reference_sets/main/Nitric oxide.yml +++ b/input/reference_sets/main/Nitric oxide.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 21.85970633624263 + value: 21.823424739043773 class: ThermoData xyz_dict: coords: @@ -34,7 +34,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 21.928188843455185 + value: 21.967812893719923 class: ThermoData xyz_dict: coords: @@ -58,7 +58,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 19.473636742864866 + value: 19.47369682642818 class: ThermoData xyz_dict: coords: @@ -106,7 +106,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 21.030637639578508 + value: 20.891785887481397 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitrilomethyl.yml b/input/reference_sets/main/Nitrilomethyl.yml index 201e768f0a..4ed5962893 100644 --- a/input/reference_sets/main/Nitrilomethyl.yml +++ b/input/reference_sets/main/Nitrilomethyl.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 105.53076805372338 + value: 105.38963751588282 class: ThermoData xyz_dict: coords: @@ -34,7 +34,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 105.4618373618781 + value: 105.50448447541487 class: ThermoData xyz_dict: coords: @@ -58,7 +58,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 113.82879743981715 + value: 113.82882599713382 class: ThermoData xyz_dict: coords: @@ -106,7 +106,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 114.8187420623477 + value: 114.27624344866433 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitrite.yml b/input/reference_sets/main/Nitrite.yml index f9d1743d72..488c131778 100644 --- a/input/reference_sets/main/Nitrite.yml +++ b/input/reference_sets/main/Nitrite.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -43.215806447067656 + value: -43.269640596359295 class: ThermoData xyz_dict: coords: @@ -39,7 +39,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -44.03510151518418 + value: -43.96750578884032 class: ThermoData xyz_dict: coords: @@ -68,7 +68,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -23.66697831199227 + value: -23.663655446339984 class: ThermoData xyz_dict: coords: @@ -126,7 +126,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -38.20424195203638 + value: -38.4025641951434 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitrobenzene.yml b/input/reference_sets/main/Nitrobenzene.yml index 6e3bc42d01..fc8e115306 100644 --- a/input/reference_sets/main/Nitrobenzene.yml +++ b/input/reference_sets/main/Nitrobenzene.yml @@ -21,7 +21,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 16.36369591598344 + value: 15.724439647865319 class: ThermoData xyz_dict: coords: @@ -105,7 +105,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 14.593784680845618 + value: 15.433702858465102 class: ThermoData xyz_dict: coords: @@ -189,7 +189,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 65.2793761989547 + value: 65.32764603752997 class: ThermoData xyz_dict: coords: @@ -357,7 +357,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 29.213303136839677 + value: 26.90596685679393 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitrogen dioxide.yml b/input/reference_sets/main/Nitrogen dioxide.yml index 6bc900f4c7..d9c8716054 100644 --- a/input/reference_sets/main/Nitrogen dioxide.yml +++ b/input/reference_sets/main/Nitrogen dioxide.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 8.965503311438486 + value: 8.911830448533452 class: ThermoData xyz_dict: coords: @@ -40,7 +40,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 8.89707387163442 + value: 8.97219361677578 class: ThermoData xyz_dict: coords: @@ -69,7 +69,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -4.929561423434816 + value: -4.926696927015406 class: ThermoData xyz_dict: coords: @@ -127,7 +127,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 6.165190313248506 + value: 5.967415884842725 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitromethane.yml b/input/reference_sets/main/Nitromethane.yml index a0770666fd..585ee0d85c 100644 --- a/input/reference_sets/main/Nitromethane.yml +++ b/input/reference_sets/main/Nitromethane.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -16.914078549463 + value: -16.99124279516223 class: ThermoData xyz_dict: coords: @@ -63,7 +63,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -17.363286906772064 + value: -16.947674606121804 class: ThermoData xyz_dict: coords: @@ -112,7 +112,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -23.171544916953547 + value: -23.156561621570706 class: ThermoData xyz_dict: coords: @@ -210,7 +210,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -17.862866125474426 + value: -18.114843474524708 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitronium.yml b/input/reference_sets/main/Nitronium.yml index 40695e0df8..8282184bad 100644 --- a/input/reference_sets/main/Nitronium.yml +++ b/input/reference_sets/main/Nitronium.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 228.95540135139896 + value: 228.89832595387554 class: ThermoData xyz_dict: coords: @@ -39,7 +39,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 229.8209502532999 + value: 229.919011805478 class: ThermoData xyz_dict: coords: @@ -68,7 +68,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 211.8878387392565 + value: 211.89380642857424 class: ThermoData xyz_dict: coords: @@ -126,7 +126,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 228.74371997867962 + value: 228.5421637206722 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitrooxidanyl.yml b/input/reference_sets/main/Nitrooxidanyl.yml index a84a7187dd..9a25869e60 100644 --- a/input/reference_sets/main/Nitrooxidanyl.yml +++ b/input/reference_sets/main/Nitrooxidanyl.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 20.514760881135672 + value: 20.436214203295645 class: ThermoData xyz_dict: coords: @@ -46,7 +46,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 20.38158821593832 + value: 20.470453958601418 class: ThermoData xyz_dict: coords: @@ -80,7 +80,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -4.467936616575822 + value: -4.457115404856116 class: ThermoData xyz_dict: coords: @@ -148,7 +148,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 17.56460567381465 + value: 17.301178714477032 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitrosyl chloride.yml b/input/reference_sets/main/Nitrosyl chloride.yml index f2683ccff5..16f078647b 100644 --- a/input/reference_sets/main/Nitrosyl chloride.yml +++ b/input/reference_sets/main/Nitrosyl chloride.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 13.199722831232782 + value: 13.152053098598389 class: ThermoData xyz_dict: coords: @@ -39,7 +39,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 13.472663785850068 + value: 13.522824605317725 class: ThermoData xyz_dict: coords: @@ -68,7 +68,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -3.0250236716662444 + value: -3.018682434702178 class: ThermoData xyz_dict: coords: @@ -126,7 +126,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 14.551904332192807 + value: 14.38911662781401 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitrosyl hydride.yml b/input/reference_sets/main/Nitrosyl hydride.yml index 712ef69d59..5cca8c2623 100644 --- a/input/reference_sets/main/Nitrosyl hydride.yml +++ b/input/reference_sets/main/Nitrosyl hydride.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 25.86980132208628 + value: 25.869422419990684 class: ThermoData xyz_dict: coords: @@ -39,7 +39,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 25.813786567809284 + value: 25.93528626911932 class: ThermoData xyz_dict: coords: @@ -68,7 +68,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 21.663819463130146 + value: 21.664218808500873 class: ThermoData xyz_dict: coords: @@ -126,7 +126,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 26.502673888624326 + value: 26.502312419363008 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitrous acid.yml b/input/reference_sets/main/Nitrous acid.yml index 8ce5ba3e08..a56dd54a72 100644 --- a/input/reference_sets/main/Nitrous acid.yml +++ b/input/reference_sets/main/Nitrous acid.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -17.91298127056207 + value: -17.935380172565576 class: ThermoData xyz_dict: coords: @@ -45,7 +45,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -18.03231428089278 + value: -17.862177647568934 class: ThermoData xyz_dict: coords: @@ -79,7 +79,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -24.65358610745447 + value: -24.64564162296448 class: ThermoData xyz_dict: coords: @@ -147,7 +147,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -17.14131890988158 + value: -17.204786950630368 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitrous oxide.yml b/input/reference_sets/main/Nitrous oxide.yml index 09c840e1b1..627f04a0ca 100644 --- a/input/reference_sets/main/Nitrous oxide.yml +++ b/input/reference_sets/main/Nitrous oxide.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 19.954753132807866 + value: 19.893096214602718 class: ThermoData xyz_dict: coords: @@ -39,7 +39,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 19.601773332167127 + value: 19.684144309574865 class: ThermoData xyz_dict: coords: @@ -68,7 +68,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 4.176352289393357 + value: 4.179681517144128 class: ThermoData xyz_dict: coords: @@ -126,7 +126,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 17.334575937249053 + value: 17.107713260587165 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitroxyl.yml b/input/reference_sets/main/Nitroxyl.yml index dcda859b71..d519c6a7ef 100644 --- a/input/reference_sets/main/Nitroxyl.yml +++ b/input/reference_sets/main/Nitroxyl.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 16.252591607606877 + value: 16.284298037887744 class: ThermoData xyz_dict: coords: @@ -46,7 +46,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 15.67861980356779 + value: 15.901910364680772 class: ThermoData xyz_dict: coords: @@ -80,7 +80,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 7.0441692529154665 + value: 7.048459151857441 class: ThermoData xyz_dict: coords: @@ -148,7 +148,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 9.826668953180185 + value: 9.961629796034384 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitryl chloride.yml b/input/reference_sets/main/Nitryl chloride.yml index b4e684dd26..fe51f64150 100644 --- a/input/reference_sets/main/Nitryl chloride.yml +++ b/input/reference_sets/main/Nitryl chloride.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 2.81743603296454 + value: 2.749000241260663 class: ThermoData xyz_dict: coords: @@ -45,7 +45,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 3.1015462866377517 + value: 3.196856251516647 class: ThermoData xyz_dict: coords: @@ -79,7 +79,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -18.016526773038336 + value: -18.00449160452086 class: ThermoData xyz_dict: coords: @@ -147,7 +147,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 1.8194187328661473 + value: 1.607992561776348 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Octasulfur.yml b/input/reference_sets/main/Octasulfur.yml index 0d8152c68e..51d48d245c 100644 --- a/input/reference_sets/main/Octasulfur.yml +++ b/input/reference_sets/main/Octasulfur.yml @@ -15,7 +15,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 22.863099070611934 + value: 22.6881539641204 class: ThermoData xyz_dict: coords: @@ -69,7 +69,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 23.205370028420123 + value: 23.259922420076965 class: ThermoData xyz_dict: coords: @@ -123,7 +123,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 58.95094533083531 + value: 59.001137277209324 class: ThermoData xyz_dict: coords: @@ -231,7 +231,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 35.073153476400556 + value: 34.567110062749855 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Orthodifluorobenzene.yml b/input/reference_sets/main/Orthodifluorobenzene.yml index 59cd928273..731f3d7f9e 100644 --- a/input/reference_sets/main/Orthodifluorobenzene.yml +++ b/input/reference_sets/main/Orthodifluorobenzene.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -69.2008552215521 + value: -70.07797618386005 class: ThermoData xyz_dict: coords: @@ -93,7 +93,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -70.75653321222161 + value: -70.07984898128721 class: ThermoData xyz_dict: coords: @@ -167,7 +167,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -9.474821095771086 + value: -9.430361505520274 class: ThermoData xyz_dict: coords: @@ -315,7 +315,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -59.0299536638116 + value: -62.29997485046014 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Oxetane.yml b/input/reference_sets/main/Oxetane.yml index 6e19930b40..50a967c93c 100644 --- a/input/reference_sets/main/Oxetane.yml +++ b/input/reference_sets/main/Oxetane.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -19.149195578565678 + value: -19.32405373219938 class: ThermoData xyz_dict: coords: @@ -81,7 +81,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -19.778998453843435 + value: -19.049279176804696 class: ThermoData xyz_dict: coords: @@ -145,7 +145,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 1.1805409425486848 + value: 1.1981974059608738 class: ThermoData xyz_dict: coords: @@ -273,7 +273,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -15.5227313007179 + value: -16.139604174307728 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Oxirane.yml b/input/reference_sets/main/Oxirane.yml index c518bdb738..4f30b0d91d 100644 --- a/input/reference_sets/main/Oxirane.yml +++ b/input/reference_sets/main/Oxirane.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -12.432632021100074 + value: -12.552844688607777 class: ThermoData xyz_dict: coords: @@ -63,7 +63,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -13.01110329968308 + value: -12.528880782523153 class: ThermoData xyz_dict: coords: @@ -112,7 +112,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 0.9404416109883671 + value: 0.951318890980108 class: ThermoData xyz_dict: coords: @@ -210,7 +210,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -9.873299406538512 + value: -10.301919100672393 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Oxoethenyl.yml b/input/reference_sets/main/Oxoethenyl.yml index 47b47e453a..166a6798ff 100644 --- a/input/reference_sets/main/Oxoethenyl.yml +++ b/input/reference_sets/main/Oxoethenyl.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 43.06643136248507 + value: 42.83772235114518 class: ThermoData xyz_dict: coords: @@ -46,7 +46,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 42.63869298824704 + value: 42.78888419665224 class: ThermoData xyz_dict: coords: @@ -80,7 +80,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 57.90643837007923 + value: 57.916530276353235 class: ThermoData xyz_dict: coords: @@ -148,7 +148,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 47.398920742645736 + value: 46.55293831601123 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Oxomethylium.yml b/input/reference_sets/main/Oxomethylium.yml index b51d2e5ba2..81c139696e 100644 --- a/input/reference_sets/main/Oxomethylium.yml +++ b/input/reference_sets/main/Oxomethylium.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 196.65117607827352 + value: 196.54954365083904 class: ThermoData xyz_dict: coords: @@ -39,7 +39,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 197.5078294377802 + value: 197.6452468903045 class: ThermoData xyz_dict: coords: @@ -68,7 +68,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 209.18331835019782 + value: 209.18695765816432 class: ThermoData xyz_dict: coords: @@ -126,7 +126,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 204.3160996690968 + value: 203.93638261417624 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Oxonium.yml b/input/reference_sets/main/Oxonium.yml index 18850437f3..f9c332eace 100644 --- a/input/reference_sets/main/Oxonium.yml +++ b/input/reference_sets/main/Oxonium.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 143.37801767435263 + value: 143.4693924776497 class: ThermoData xyz_dict: coords: @@ -45,7 +45,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 143.72311710472002 + value: 144.0165460581063 class: ThermoData xyz_dict: coords: @@ -79,7 +79,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 142.1034131341925 + value: 142.10518781686275 class: ThermoData xyz_dict: coords: @@ -147,7 +147,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 144.1237824809415 + value: 144.48351912769854 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Oxygen difluoride.yml b/input/reference_sets/main/Oxygen difluoride.yml index a889621e1e..675168613b 100644 --- a/input/reference_sets/main/Oxygen difluoride.yml +++ b/input/reference_sets/main/Oxygen difluoride.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 6.480603774347401 + value: 6.203667140803766 class: ThermoData xyz_dict: coords: @@ -39,7 +39,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 6.375751467407725 + value: 6.418843419418625 class: ThermoData xyz_dict: coords: @@ -68,7 +68,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -5.077370989639289 + value: -5.07067092008701 class: ThermoData xyz_dict: coords: @@ -126,7 +126,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 4.206420825410021 + value: 3.122153669600395 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ozone.yml b/input/reference_sets/main/Ozone.yml index dd28c67192..ed68ea6d3d 100644 --- a/input/reference_sets/main/Ozone.yml +++ b/input/reference_sets/main/Ozone.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 37.309899825724905 + value: 37.262937530879476 class: ThermoData xyz_dict: coords: @@ -39,7 +39,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 37.37227180947868 + value: 37.43647542576346 class: ThermoData xyz_dict: coords: @@ -68,7 +68,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 29.998445394095043 + value: 30.002725594092265 class: ThermoData xyz_dict: coords: @@ -126,7 +126,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 45.98691422673292 + value: 45.81609230362177 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Peroxyhypochlorous acid.yml b/input/reference_sets/main/Peroxyhypochlorous acid.yml index da2e70ec55..76ec8941d8 100644 --- a/input/reference_sets/main/Peroxyhypochlorous acid.yml +++ b/input/reference_sets/main/Peroxyhypochlorous acid.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -0.31744106929519655 + value: -0.3271065084793637 class: ThermoData xyz_dict: coords: @@ -45,7 +45,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -0.24818166917362805 + value: -0.1112251146095698 class: ThermoData xyz_dict: coords: @@ -79,7 +79,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -4.9983815493630255 + value: -4.9867045261611995 class: ThermoData xyz_dict: coords: @@ -147,7 +147,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 3.8997704846777514 + value: 3.898655075475245 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Peroxynitrous acid.yml b/input/reference_sets/main/Peroxynitrous acid.yml index 56c8a297e1..171f17a4cd 100644 --- a/input/reference_sets/main/Peroxynitrous acid.yml +++ b/input/reference_sets/main/Peroxynitrous acid.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -2.5215539113331262 + value: -2.5682937462206175 class: ThermoData xyz_dict: coords: @@ -51,7 +51,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -2.718674491222254 + value: -2.527244336127421 class: ThermoData xyz_dict: coords: @@ -90,7 +90,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -14.845404068577498 + value: -14.828237245617588 class: ThermoData xyz_dict: coords: @@ -168,7 +168,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 0.29207378994093985 + value: 0.16295027110847085 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Phenide.yml b/input/reference_sets/main/Phenide.yml index f384e6111f..ee633add72 100644 --- a/input/reference_sets/main/Phenide.yml +++ b/input/reference_sets/main/Phenide.yml @@ -18,7 +18,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 55.96240374302029 + value: 55.390550463919574 class: ThermoData xyz_dict: coords: @@ -87,7 +87,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 54.1072703816609 + value: 54.80503033162615 class: ThermoData xyz_dict: coords: @@ -156,7 +156,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 127.18323596540624 + value: 127.21620208662222 class: ThermoData xyz_dict: coords: @@ -294,7 +294,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 74.15410379471388 + value: 72.05840990247705 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Phenol.yml b/input/reference_sets/main/Phenol.yml index 1b0db82f88..8d19340f54 100644 --- a/input/reference_sets/main/Phenol.yml +++ b/input/reference_sets/main/Phenol.yml @@ -20,7 +20,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -21.05658918413028 + value: -21.618465939823352 class: ThermoData xyz_dict: coords: @@ -99,7 +99,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -22.650548004530055 + value: -21.79645644193672 class: ThermoData xyz_dict: coords: @@ -178,7 +178,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 41.16929684159807 + value: 41.21263570130338 class: ThermoData xyz_dict: coords: @@ -336,7 +336,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -6.190217501251392 + value: -8.21378986534425 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Phenolate.yml b/input/reference_sets/main/Phenolate.yml index 1db4d5acba..fa736e172d 100644 --- a/input/reference_sets/main/Phenolate.yml +++ b/input/reference_sets/main/Phenolate.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -37.073334477594905 + value: -37.66870659412202 class: ThermoData xyz_dict: coords: @@ -93,7 +93,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -39.23072720576407 + value: -38.49764859923322 class: ThermoData xyz_dict: coords: @@ -167,7 +167,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 32.717489935573894 + value: 32.75817272356168 class: ThermoData xyz_dict: coords: @@ -315,7 +315,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -19.74655031596134 + value: -21.906728802820183 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Phenoxy.yml b/input/reference_sets/main/Phenoxy.yml index 80b2a818ed..c2e4bdc037 100644 --- a/input/reference_sets/main/Phenoxy.yml +++ b/input/reference_sets/main/Phenoxy.yml @@ -20,7 +20,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 14.449048455845515 + value: 13.855062847517278 class: ThermoData xyz_dict: coords: @@ -94,7 +94,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 12.995313845038828 + value: 13.738867089229 class: ThermoData xyz_dict: coords: @@ -168,7 +168,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 71.26624288946527 + value: 71.30572097721948 class: ThermoData xyz_dict: coords: @@ -316,7 +316,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 27.797687585212717 + value: 25.642257534656743 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Phenyl.yml b/input/reference_sets/main/Phenyl.yml index 22b24f79e4..c9b482b63c 100644 --- a/input/reference_sets/main/Phenyl.yml +++ b/input/reference_sets/main/Phenyl.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 81.4787707117908 + value: 80.90776828837289 class: ThermoData xyz_dict: coords: @@ -88,7 +88,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 80.06319634858062 + value: 80.78088059354545 class: ThermoData xyz_dict: coords: @@ -157,7 +157,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 138.18738268343031 + value: 138.2199965269686 class: ThermoData xyz_dict: coords: @@ -295,7 +295,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 94.59012418702807 + value: 92.51094527605119 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Phenylethene.yml b/input/reference_sets/main/Phenylethene.yml index bd0e3bbf90..5c9f5999ef 100644 --- a/input/reference_sets/main/Phenylethene.yml +++ b/input/reference_sets/main/Phenylethene.yml @@ -23,7 +23,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 36.74257637640364 + value: 36.0206968222676 class: ThermoData xyz_dict: coords: @@ -117,7 +117,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 35.02221427482005 + value: 36.11190215709625 class: ThermoData xyz_dict: coords: @@ -211,7 +211,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 112.16891639073788 + value: 112.21912394356342 class: ThermoData xyz_dict: coords: @@ -399,7 +399,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 55.4094413874789 + value: 52.79364117335244 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Phenylium.yml b/input/reference_sets/main/Phenylium.yml index 5d5008b432..45d8eebdd0 100644 --- a/input/reference_sets/main/Phenylium.yml +++ b/input/reference_sets/main/Phenylium.yml @@ -18,7 +18,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 272.05653134675515 + value: 271.4813194435538 class: ThermoData xyz_dict: coords: @@ -87,7 +87,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 271.02036732737724 + value: 271.71555623446994 class: ThermoData xyz_dict: coords: @@ -156,7 +156,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 323.06713844986473 + value: 323.1036541019098 class: ThermoData xyz_dict: coords: @@ -294,7 +294,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 284.0334499765015 + value: 281.93573858287766 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Phosgene.yml b/input/reference_sets/main/Phosgene.yml index 080a835e94..3c186c473d 100644 --- a/input/reference_sets/main/Phosgene.yml +++ b/input/reference_sets/main/Phosgene.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -54.35553881496944 + value: -54.514382448405975 class: ThermoData xyz_dict: coords: @@ -45,7 +45,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -53.43427644233528 + value: -53.358299965379615 class: ThermoData xyz_dict: coords: @@ -79,7 +79,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -45.02590256181008 + value: -45.01102814315882 class: ThermoData xyz_dict: coords: @@ -147,7 +147,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -49.29944747024821 + value: -49.863710379276704 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Piperidine.yml b/input/reference_sets/main/Piperidine.yml index 9a779f34b8..d7badcaefb 100644 --- a/input/reference_sets/main/Piperidine.yml +++ b/input/reference_sets/main/Piperidine.yml @@ -24,7 +24,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -11.106861485729894 + value: -11.37639960389624 class: ThermoData xyz_dict: coords: @@ -123,7 +123,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -12.321266924199094 + value: -11.002488594945156 class: ThermoData xyz_dict: coords: @@ -222,7 +222,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 18.41057887551707 + value: 18.45378624614131 class: ThermoData xyz_dict: coords: @@ -420,7 +420,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -8.95356067939124 + value: -9.84934909880493 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Propadienylidene.yml b/input/reference_sets/main/Propadienylidene.yml index 2c7e5ab3b9..83d0e99c69 100644 --- a/input/reference_sets/main/Propadienylidene.yml +++ b/input/reference_sets/main/Propadienylidene.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 132.64386165478038 + value: 132.34721569261924 class: ThermoData xyz_dict: coords: @@ -52,7 +52,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 132.37297257314967 + value: 132.63020962310915 class: ThermoData xyz_dict: coords: @@ -91,7 +91,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 159.75231481185452 + value: 159.7619938498664 class: ThermoData xyz_dict: coords: @@ -169,7 +169,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 143.47660617481688 + value: 142.3663233129205 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Propanamide.yml b/input/reference_sets/main/Propanamide.yml index 81717f7a7b..9558126755 100644 --- a/input/reference_sets/main/Propanamide.yml +++ b/input/reference_sets/main/Propanamide.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -60.61338719877159 + value: -60.791547797745075 class: ThermoData xyz_dict: coords: @@ -93,7 +93,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -61.66804559027919 + value: -60.82742600555079 class: ThermoData xyz_dict: coords: @@ -167,7 +167,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -44.22751141129736 + value: -44.195006619391734 class: ThermoData xyz_dict: coords: @@ -315,7 +315,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -60.259525023164045 + value: -60.838245727446036 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Propane.yml b/input/reference_sets/main/Propane.yml index 5e0757024a..540021b81d 100644 --- a/input/reference_sets/main/Propane.yml +++ b/input/reference_sets/main/Propane.yml @@ -18,7 +18,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -25.04981478102579 + value: -25.143620946483484 class: ThermoData xyz_dict: coords: @@ -87,7 +87,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -25.43105303692491 + value: -24.567203141992607 class: ThermoData xyz_dict: coords: @@ -156,7 +156,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -14.129512960568647 + value: -14.10756556761524 class: ThermoData xyz_dict: coords: @@ -294,7 +294,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -24.15809990361422 + value: -24.4461937345024 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Propene.yml b/input/reference_sets/main/Propene.yml index a5abb87925..af11425c87 100644 --- a/input/reference_sets/main/Propene.yml +++ b/input/reference_sets/main/Propene.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 5.080418488578122 + value: 4.918687255380004 class: ThermoData xyz_dict: coords: @@ -75,7 +75,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 4.639626857556818 + value: 5.302482723228186 class: ThermoData xyz_dict: coords: @@ -134,7 +134,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 22.864047513799783 + value: 22.882276426369764 class: ThermoData xyz_dict: coords: @@ -252,7 +252,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 9.111605469672735 + value: 8.549200524371255 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Propionaldehyde.yml b/input/reference_sets/main/Propionaldehyde.yml index 3eed5bb97b..99c06aafa4 100644 --- a/input/reference_sets/main/Propionaldehyde.yml +++ b/input/reference_sets/main/Propionaldehyde.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -45.07357207427224 + value: -45.25426621230943 class: ThermoData xyz_dict: coords: @@ -81,7 +81,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -45.52957223605865 + value: -44.83173199103544 class: ThermoData xyz_dict: coords: @@ -145,7 +145,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -26.20956473303715 + value: -26.18713764204522 class: ThermoData xyz_dict: coords: @@ -273,7 +273,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -40.59459559722788 + value: -41.21725351399183 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Propyl.yml b/input/reference_sets/main/Propyl.yml index b77c62d9dc..0acbb54405 100644 --- a/input/reference_sets/main/Propyl.yml +++ b/input/reference_sets/main/Propyl.yml @@ -18,7 +18,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 24.2872112004003 + value: 24.157218522143015 class: ThermoData xyz_dict: coords: @@ -82,7 +82,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 23.80261174355393 + value: 24.533327588204127 class: ThermoData xyz_dict: coords: @@ -146,7 +146,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 36.79540542709767 + value: 36.817758344858504 class: ThermoData xyz_dict: coords: @@ -274,7 +274,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 25.032100592082625 + value: 24.605270703455062 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Propylene oxide.yml b/input/reference_sets/main/Propylene oxide.yml index 3094160cbd..48b7bded15 100644 --- a/input/reference_sets/main/Propylene oxide.yml +++ b/input/reference_sets/main/Propylene oxide.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -22.261620153897276 + value: -22.442592855739722 class: ThermoData xyz_dict: coords: @@ -81,7 +81,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -23.00465092653611 + value: -22.294536810593613 class: ThermoData xyz_dict: coords: @@ -145,7 +145,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -2.525928264485112 + value: -2.503006762434682 class: ThermoData xyz_dict: coords: @@ -273,7 +273,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -18.960838952105252 + value: -19.58371496839226 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Propyne.yml b/input/reference_sets/main/Propyne.yml index ec10e8c08b..917c1f43d7 100644 --- a/input/reference_sets/main/Propyne.yml +++ b/input/reference_sets/main/Propyne.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 45.35262283547427 + value: 45.120580781449235 class: ThermoData xyz_dict: coords: @@ -63,7 +63,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 44.69691445315143 + value: 45.1575312290405 class: ThermoData xyz_dict: coords: @@ -112,7 +112,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 71.32057095294815 + value: 71.33745213923447 class: ThermoData xyz_dict: coords: @@ -210,7 +210,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 52.497405288594365 + value: 51.65830245922332 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Propynylidene.yml b/input/reference_sets/main/Propynylidene.yml index 5d2652c3ff..74b7c0f63c 100644 --- a/input/reference_sets/main/Propynylidene.yml +++ b/input/reference_sets/main/Propynylidene.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 130.62404117671562 + value: 130.32300535404067 class: ThermoData xyz_dict: coords: @@ -52,7 +52,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 130.03871224649242 + value: 130.23847998098685 class: ThermoData xyz_dict: coords: @@ -130,7 +130,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 136.01899596918702 + value: 134.9052666546348 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Pyridine.yml b/input/reference_sets/main/Pyridine.yml index 99a4e34f3a..5d5997e688 100644 --- a/input/reference_sets/main/Pyridine.yml +++ b/input/reference_sets/main/Pyridine.yml @@ -18,7 +18,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 34.522944376128564 + value: 34.051861265916266 class: ThermoData xyz_dict: coords: @@ -87,7 +87,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 33.113381187756914 + value: 33.8458214495472 class: ThermoData xyz_dict: coords: @@ -156,7 +156,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 76.60512895291276 + value: 76.63554117282521 class: ThermoData xyz_dict: coords: @@ -294,7 +294,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 43.22057339309687 + value: 41.50373787030805 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Pyrrolidine.yml b/input/reference_sets/main/Pyrrolidine.yml index 56ddd0e1eb..59b84b3d18 100644 --- a/input/reference_sets/main/Pyrrolidine.yml +++ b/input/reference_sets/main/Pyrrolidine.yml @@ -21,7 +21,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -0.4540181216601793 + value: -0.6616131499898606 class: ThermoData xyz_dict: coords: @@ -105,7 +105,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -1.5340272153072008 + value: -0.4525682086645991 class: ThermoData xyz_dict: coords: @@ -189,7 +189,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 23.073459073882415 + value: 23.10405049494165 class: ThermoData xyz_dict: coords: @@ -357,7 +357,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 0.6619969382809502 + value: -0.03831026811148468 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/S-Ethyl thioacetate.yml b/input/reference_sets/main/S-Ethyl thioacetate.yml index 17af3f2845..a634433294 100644 --- a/input/reference_sets/main/S-Ethyl thioacetate.yml +++ b/input/reference_sets/main/S-Ethyl thioacetate.yml @@ -21,7 +21,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -55.97601057345677 + value: -56.23974743319363 class: ThermoData xyz_dict: coords: @@ -105,7 +105,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -55.71436139786162 + value: -54.77928697537811 class: ThermoData xyz_dict: coords: @@ -189,7 +189,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -28.07880735817206 + value: -28.037085163330666 class: ThermoData xyz_dict: coords: @@ -357,7 +357,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -48.672499517511746 + value: -49.55265923752457 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/S-Isopropyl thioacetate.yml b/input/reference_sets/main/S-Isopropyl thioacetate.yml index d35e1652e1..8502c7e9d0 100644 --- a/input/reference_sets/main/S-Isopropyl thioacetate.yml +++ b/input/reference_sets/main/S-Isopropyl thioacetate.yml @@ -18,6 +18,105 @@ adjacency_list: | 16 H u0 p0 c0 {6,S} 17 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -63.762214644381736 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.6072162239 + - -1.2774795437 + - 0.7347993038 + - - 1.3146278241 + - -0.1621524393 + - -0.2577536752 + - - 2.5087504471 + - 0.7596625565 + - -0.4697172595 + - - -0.0959740918 + - 0.8522643807 + - 0.2785383704 + - - -1.4570085927 + - -0.1827651086 + - -0.1747126372 + - - -1.3286669748 + - -1.2428379933 + - -0.7279735082 + - - -2.7991914165 + - 0.3844372736 + - 0.2126271466 + - - 0.7436570706 + - -1.9305027965 + - 0.8552570534 + - - 2.4422189611 + - -1.8844225645 + - 0.3754327322 + - - 1.8787598155 + - -0.8698139809 + - 1.711021302 + - - 1.0048833845 + - -0.5968911896 + - -1.2095465297 + - - 2.8054465126 + - 1.2468031963 + - 0.4622565735 + - - 3.3615553818 + - 0.1776207804 + - -0.8250289424 + - - 2.2926933459 + - 1.5339626319 + - -1.2066239829 + - - -3.1801267922 + - -0.1915437618 + - 1.0579539461 + - - -2.7422016355 + - 1.4343100837 + - 0.4965816472 + - - -3.4883316922 + - 0.2567350241 + - -0.6215869305 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -216,6 +315,105 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -55.50885685865808 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.6072162239 + - -1.2774795437 + - 0.7347993038 + - - 1.3146278241 + - -0.1621524393 + - -0.2577536752 + - - 2.5087504471 + - 0.7596625565 + - -0.4697172595 + - - -0.0959740918 + - 0.8522643807 + - 0.2785383704 + - - -1.4570085927 + - -0.1827651086 + - -0.1747126372 + - - -1.3286669748 + - -1.2428379933 + - -0.7279735082 + - - -2.7991914165 + - 0.3844372736 + - 0.2126271466 + - - 0.7436570706 + - -1.9305027965 + - 0.8552570534 + - - 2.4422189611 + - -1.8844225645 + - 0.3754327322 + - - 1.8787598155 + - -0.8698139809 + - 1.711021302 + - - 1.0048833845 + - -0.5968911896 + - -1.2095465297 + - - 2.8054465126 + - 1.2468031963 + - 0.4622565735 + - - 3.3615553818 + - 0.1776207804 + - -0.8250289424 + - - 2.2926933459 + - 1.5339626319 + - -1.2066239829 + - - -3.1801267922 + - -0.1915437618 + - 1.0579539461 + - - -2.7422016355 + - 1.4343100837 + - 0.4965816472 + - - -3.4883316922 + - 0.2567350241 + - -0.6215869305 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Succinic acid.yml b/input/reference_sets/main/Succinic acid.yml index 253c4639bd..1a36402d18 100644 --- a/input/reference_sets/main/Succinic acid.yml +++ b/input/reference_sets/main/Succinic acid.yml @@ -21,7 +21,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -196.4210477992787 + value: -196.79175983656125 class: ThermoData xyz_dict: coords: @@ -105,7 +105,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -197.55391004362852 + value: -196.69159112373276 class: ThermoData xyz_dict: coords: @@ -189,7 +189,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -150.98361336138484 + value: -150.93738479164207 class: ThermoData xyz_dict: coords: @@ -357,7 +357,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -183.88912515465123 + value: -185.1655184750704 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Succinonitrile.yml b/input/reference_sets/main/Succinonitrile.yml index 5abfa43d4f..ea8824ce2d 100644 --- a/input/reference_sets/main/Succinonitrile.yml +++ b/input/reference_sets/main/Succinonitrile.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 51.18383696310498 + value: 50.7738558013843 class: ThermoData xyz_dict: coords: @@ -81,7 +81,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 50.174366501445576 + value: 50.77287856924378 class: ThermoData xyz_dict: coords: @@ -145,7 +145,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 85.9558767139197 + value: 85.9854896007123 class: ThermoData xyz_dict: coords: @@ -273,7 +273,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 60.49862167885842 + value: 59.017420108048235 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Sulfanyl.yml b/input/reference_sets/main/Sulfanyl.yml index 9d94d73faa..57fa60041b 100644 --- a/input/reference_sets/main/Sulfanyl.yml +++ b/input/reference_sets/main/Sulfanyl.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 34.18385236966249 + value: 34.20461989501943 class: ThermoData xyz_dict: coords: @@ -34,7 +34,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 34.284652002635276 + value: 34.33763340995022 class: ThermoData xyz_dict: coords: @@ -58,7 +58,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 33.16287354125981 + value: 33.16287740395974 class: ThermoData xyz_dict: coords: @@ -106,7 +106,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 33.52207559091666 + value: 33.604651829325995 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Sulfur Hexafluoride.yml b/input/reference_sets/main/Sulfur Hexafluoride.yml index 08390591cf..b954b1ad38 100644 --- a/input/reference_sets/main/Sulfur Hexafluoride.yml +++ b/input/reference_sets/main/Sulfur Hexafluoride.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -297.3839969332638 + value: -298.21262936877764 class: ThermoData xyz_dict: coords: @@ -63,7 +63,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -296.80807164883345 + value: -296.67230874578826 class: ThermoData xyz_dict: coords: @@ -112,7 +112,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -266.7418585688302 + value: -266.7000877531663 class: ThermoData xyz_dict: coords: @@ -210,7 +210,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -293.5551648718546 + value: -296.7236392834749 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Sulfur dioxide.yml b/input/reference_sets/main/Sulfur dioxide.yml index fbc6b86528..f3446f5dac 100644 --- a/input/reference_sets/main/Sulfur dioxide.yml +++ b/input/reference_sets/main/Sulfur dioxide.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -72.88944617538252 + value: -72.93766380403076 class: ThermoData xyz_dict: coords: @@ -39,7 +39,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -71.01561800064738 + value: -70.95755975285654 class: ThermoData xyz_dict: coords: @@ -68,7 +68,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -43.62670336406156 + value: -43.62185448243758 class: ThermoData xyz_dict: coords: @@ -126,7 +126,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -61.26821187045023 + value: -61.44029560375642 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Sulfur monoxide.yml b/input/reference_sets/main/Sulfur monoxide.yml index 380084eed8..c035550a11 100644 --- a/input/reference_sets/main/Sulfur monoxide.yml +++ b/input/reference_sets/main/Sulfur monoxide.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 0.3968911070012158 + value: 0.3671359491086837 class: ThermoData xyz_dict: coords: @@ -34,7 +34,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 1.161380608146088 + value: 1.1845112649854928 class: ThermoData xyz_dict: coords: @@ -58,7 +58,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 4.899823912888645 + value: 4.900815294188607 class: ThermoData xyz_dict: coords: @@ -106,7 +106,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 2.9072800119593247 + value: 2.795165009472452 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Sulfur trioxide.yml b/input/reference_sets/main/Sulfur trioxide.yml index aec11c4c1f..51a2ed9c57 100644 --- a/input/reference_sets/main/Sulfur trioxide.yml +++ b/input/reference_sets/main/Sulfur trioxide.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -97.32119692114432 + value: -97.3918257673786 class: ThermoData xyz_dict: coords: @@ -45,7 +45,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -95.3632229652792 + value: -95.26574928350395 class: ThermoData xyz_dict: coords: @@ -79,7 +79,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -53.49576622561653 + value: -53.48351795426028 class: ThermoData xyz_dict: coords: @@ -147,7 +147,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -84.6203442135746 + value: -84.85620517930302 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Sulfuric acid.yml b/input/reference_sets/main/Sulfuric acid.yml index ca96ddc7de..63de33dec1 100644 --- a/input/reference_sets/main/Sulfuric acid.yml +++ b/input/reference_sets/main/Sulfuric acid.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -176.80894785550615 + value: -176.84167663962896 class: ThermoData xyz_dict: coords: @@ -63,7 +63,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -175.57986328542418 + value: -175.26952323159853 class: ThermoData xyz_dict: coords: @@ -112,7 +112,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -116.42521456984363 + value: -116.39526847254974 class: ThermoData xyz_dict: coords: @@ -210,7 +210,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -161.79358928188614 + value: -161.82652469713474 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Sulfuryl chloride.yml b/input/reference_sets/main/Sulfuryl chloride.yml index 235890c55b..e02919d715 100644 --- a/input/reference_sets/main/Sulfuryl chloride.yml +++ b/input/reference_sets/main/Sulfuryl chloride.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -87.93881151055471 + value: -88.0173941247898 class: ThermoData xyz_dict: coords: @@ -51,7 +51,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -85.85509111620682 + value: -85.77215056655349 class: ThermoData xyz_dict: coords: @@ -90,7 +90,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -50.30706761461502 + value: -50.28379060696685 class: ThermoData xyz_dict: coords: @@ -168,7 +168,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -77.1519388685646 + value: -77.37861286842865 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Tetrachloromethane.yml b/input/reference_sets/main/Tetrachloromethane.yml index fcd024ed7f..fb05512972 100644 --- a/input/reference_sets/main/Tetrachloromethane.yml +++ b/input/reference_sets/main/Tetrachloromethane.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -25.207684183052375 + value: -25.373095880193105 class: ThermoData xyz_dict: coords: @@ -51,7 +51,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -23.816605163646265 + value: -23.761654292566284 class: ThermoData xyz_dict: coords: @@ -90,7 +90,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -11.993741919623469 + value: -11.967377077575435 class: ThermoData xyz_dict: coords: @@ -168,7 +168,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -18.30168044459982 + value: -18.855346069199317 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Tetrafluoroethylene.yml b/input/reference_sets/main/Tetrafluoroethylene.yml index 754bb9b297..5b4d9e757b 100644 --- a/input/reference_sets/main/Tetrafluoroethylene.yml +++ b/input/reference_sets/main/Tetrafluoroethylene.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -162.01065877355245 + value: -162.79023299484243 class: ThermoData xyz_dict: coords: @@ -57,7 +57,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -162.42684111411148 + value: -162.2677827816768 class: ThermoData xyz_dict: coords: @@ -101,7 +101,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -142.91192327050558 + value: -142.88608338432346 class: ThermoData xyz_dict: coords: @@ -189,7 +189,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -163.5056008345713 + value: -166.49723821579036 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Tetrafluoromethane.yml b/input/reference_sets/main/Tetrafluoromethane.yml index 97d39fe9a3..ac587c76d0 100644 --- a/input/reference_sets/main/Tetrafluoromethane.yml +++ b/input/reference_sets/main/Tetrafluoromethane.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -224.94224713509757 + value: -225.59459427956784 class: ThermoData xyz_dict: coords: @@ -51,7 +51,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -225.32551036496545 + value: -225.1997110338253 class: ThermoData xyz_dict: coords: @@ -90,7 +90,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -214.04805045093346 + value: -214.02891440655796 class: ThermoData xyz_dict: coords: @@ -168,7 +168,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -226.8439463987071 + value: -229.3684344588608 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml b/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml index a52ae6fecc..a72fc287c3 100644 --- a/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml +++ b/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml @@ -23,7 +23,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -16.598729932039173 + value: -16.898500132568476 class: ThermoData xyz_dict: coords: @@ -117,7 +117,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -16.66205269717571 + value: -15.4931861255032 class: ThermoData xyz_dict: coords: @@ -211,7 +211,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 22.175930085657303 + value: 22.220884455559126 class: ThermoData xyz_dict: coords: @@ -399,7 +399,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -9.092191163296851 + value: -10.100967233594458 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Tetrahydro-2H-pyran.yml b/input/reference_sets/main/Tetrahydro-2H-pyran.yml index 1bb0e97590..e87f333913 100644 --- a/input/reference_sets/main/Tetrahydro-2H-pyran.yml +++ b/input/reference_sets/main/Tetrahydro-2H-pyran.yml @@ -23,7 +23,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -53.405386487471574 + value: -53.700937718711224 class: ThermoData xyz_dict: coords: @@ -117,7 +117,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -54.3466352798644 + value: -53.134519588411436 class: ThermoData xyz_dict: coords: @@ -211,7 +211,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -18.67263956896904 + value: -18.631738964494875 class: ThermoData xyz_dict: coords: @@ -399,7 +399,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -46.660838936860586 + value: -47.665352217143415 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Tetrahydro-2H-thiopyran.yml b/input/reference_sets/main/Tetrahydro-2H-thiopyran.yml index fe91e4997c..b19d690d28 100644 --- a/input/reference_sets/main/Tetrahydro-2H-thiopyran.yml +++ b/input/reference_sets/main/Tetrahydro-2H-thiopyran.yml @@ -23,7 +23,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -16.52436897431442 + value: -16.82443300099621 class: ThermoData xyz_dict: coords: @@ -117,7 +117,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -16.61041019545669 + value: -15.433498124425698 class: ThermoData xyz_dict: coords: @@ -211,7 +211,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 21.494415694726502 + value: 21.53925532224107 class: ThermoData xyz_dict: coords: @@ -399,7 +399,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -9.563264782289528 + value: -10.572325424691153 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Tetrahydro-3-methylthiophene.yml b/input/reference_sets/main/Tetrahydro-3-methylthiophene.yml index 0933cf839d..c73c009084 100644 --- a/input/reference_sets/main/Tetrahydro-3-methylthiophene.yml +++ b/input/reference_sets/main/Tetrahydro-3-methylthiophene.yml @@ -23,7 +23,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -16.21186197293736 + value: -16.511443151376092 class: ThermoData xyz_dict: coords: @@ -117,7 +117,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -16.293511266857404 + value: -15.12437431696574 class: ThermoData xyz_dict: coords: @@ -211,7 +211,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 22.71649565255282 + value: 22.761269290710697 class: ThermoData xyz_dict: coords: @@ -399,7 +399,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -8.910084042616111 + value: -9.918721446320031 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Tetrahydrofuran.yml b/input/reference_sets/main/Tetrahydrofuran.yml index c2b7146a56..8b624f960b 100644 --- a/input/reference_sets/main/Tetrahydrofuran.yml +++ b/input/reference_sets/main/Tetrahydrofuran.yml @@ -20,7 +20,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -43.858844217966926 + value: -44.09128929881046 class: ThermoData xyz_dict: coords: @@ -99,7 +99,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -44.65483136632478 + value: -43.6830010464682 class: ThermoData xyz_dict: coords: @@ -178,7 +178,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -15.463934202881322 + value: -15.436151975069293 class: ThermoData xyz_dict: coords: @@ -336,7 +336,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -38.345852557184855 + value: -39.15373910206937 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Tetrahydrothiophene.yml b/input/reference_sets/main/Tetrahydrothiophene.yml index 5871b6dc2f..c378c3e202 100644 --- a/input/reference_sets/main/Tetrahydrothiophene.yml +++ b/input/reference_sets/main/Tetrahydrothiophene.yml @@ -20,7 +20,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -9.188744280704048 + value: -9.428510066366073 class: ThermoData xyz_dict: coords: @@ -99,7 +99,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -9.152523894279152 + value: -8.211477383367834 class: ThermoData xyz_dict: coords: @@ -178,7 +178,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 22.8446205668734 + value: 22.87839161368278 class: ThermoData xyz_dict: coords: @@ -336,7 +336,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -3.188039732149104 + value: -4.003343972598583 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Tetramethylthiourea.yml b/input/reference_sets/main/Tetramethylthiourea.yml index 1fa21a624c..0d10774a21 100644 --- a/input/reference_sets/main/Tetramethylthiourea.yml +++ b/input/reference_sets/main/Tetramethylthiourea.yml @@ -27,7 +27,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 10.537178821126538 + value: 10.248196488096513 class: ThermoData xyz_dict: coords: @@ -141,7 +141,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 9.503931499909255 + value: 10.93228718460569 class: ThermoData xyz_dict: coords: @@ -255,7 +255,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 26.873117703154527 + value: 26.93257367375688 class: ThermoData xyz_dict: coords: @@ -483,7 +483,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 10.761198500650547 + value: 9.845855962730582 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Thietane.yml b/input/reference_sets/main/Thietane.yml index 783ca53fcf..bcf9fa013c 100644 --- a/input/reference_sets/main/Thietane.yml +++ b/input/reference_sets/main/Thietane.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 13.593573621880852 + value: 13.412406465883683 class: ThermoData xyz_dict: coords: @@ -81,7 +81,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 13.799338495243722 + value: 14.498402559300898 class: ThermoData xyz_dict: coords: @@ -145,7 +145,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 38.08299589801447 + value: 38.10599664329233 class: ThermoData xyz_dict: coords: @@ -273,7 +273,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 17.71511677796723 + value: 17.091965077962282 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Thioacetamide.yml b/input/reference_sets/main/Thioacetamide.yml index e63725df06..573b1ada89 100644 --- a/input/reference_sets/main/Thioacetamide.yml +++ b/input/reference_sets/main/Thioacetamide.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 3.9381165692257483 + value: 3.8152433077813925 class: ThermoData xyz_dict: coords: @@ -75,7 +75,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 3.447576392253828 + value: 4.035962281298475 class: ThermoData xyz_dict: coords: @@ -134,7 +134,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 13.475412271359865 + value: 13.500327082527141 class: ThermoData xyz_dict: coords: @@ -252,7 +252,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 3.958188102793111 + value: 3.568641801881873 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Thiophene.yml b/input/reference_sets/main/Thiophene.yml index 62758d1df3..75f92cae48 100644 --- a/input/reference_sets/main/Thiophene.yml +++ b/input/reference_sets/main/Thiophene.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 26.577939081328505 + value: 26.200212339036415 class: ThermoData xyz_dict: coords: @@ -75,7 +75,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 26.745052014561686 + value: 27.291006759985326 class: ThermoData xyz_dict: coords: @@ -134,7 +134,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 72.64625259841452 + value: 72.67455719122671 class: ThermoData xyz_dict: coords: @@ -252,7 +252,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 38.3164301232669 + value: 36.95014388036669 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Thiourea.yml b/input/reference_sets/main/Thiourea.yml index 0d59696d6c..67a2452d90 100644 --- a/input/reference_sets/main/Thiourea.yml +++ b/input/reference_sets/main/Thiourea.yml @@ -15,7 +15,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 6.040608174127556 + value: 5.976628873240272 class: ThermoData xyz_dict: coords: @@ -69,7 +69,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 5.035105765304874 + value: 5.5310612395471495 class: ThermoData xyz_dict: coords: @@ -123,7 +123,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 7.206984501286538 + value: 7.234410461870958 class: ThermoData xyz_dict: coords: @@ -231,7 +231,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 1.0807717348321202 + value: 0.9247049259561274 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Toluene.yml b/input/reference_sets/main/Toluene.yml index fc19843f71..13ce8a2d4b 100644 --- a/input/reference_sets/main/Toluene.yml +++ b/input/reference_sets/main/Toluene.yml @@ -22,7 +22,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 13.21584280393088 + value: 12.62162463658017 class: ThermoData xyz_dict: coords: @@ -111,7 +111,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 11.670209493646166 + value: 12.72218077286894 class: ThermoData xyz_dict: coords: @@ -200,7 +200,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 76.32347139721857 + value: 76.36683433686586 class: ThermoData xyz_dict: coords: @@ -378,7 +378,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 27.048284011116184 + value: 24.899785028621586 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Trichloromethyl.yml b/input/reference_sets/main/Trichloromethyl.yml index 3c5d58469c..7afa10b476 100644 --- a/input/reference_sets/main/Trichloromethyl.yml +++ b/input/reference_sets/main/Trichloromethyl.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 15.335783666621312 + value: 15.185341681749696 class: ThermoData xyz_dict: coords: @@ -46,7 +46,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 16.164620765591785 + value: 16.209095898965238 class: ThermoData xyz_dict: coords: @@ -80,7 +80,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 23.7773738967124 + value: 23.794313024484428 class: ThermoData xyz_dict: coords: @@ -148,7 +148,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 17.316084421670784 + value: 16.79011770428878 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Trifluoromethyl.yml b/input/reference_sets/main/Trifluoromethyl.yml index 23ef99e5a2..d3957f3e25 100644 --- a/input/reference_sets/main/Trifluoromethyl.yml +++ b/input/reference_sets/main/Trifluoromethyl.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -113.08098287436091 + value: -113.59694038324146 class: ThermoData xyz_dict: coords: @@ -46,7 +46,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -113.38696831966361 + value: -113.29500505508861 class: ThermoData xyz_dict: coords: @@ -80,7 +80,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -105.63487555917364 + value: -105.62319372977484 class: ThermoData xyz_dict: coords: @@ -148,7 +148,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -116.22041811131746 + value: -118.22401202680663 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Trimethylamine.yml b/input/reference_sets/main/Trimethylamine.yml index 7469d4d2b9..89c98e7f3a 100644 --- a/input/reference_sets/main/Trimethylamine.yml +++ b/input/reference_sets/main/Trimethylamine.yml @@ -20,7 +20,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -5.734825029521337 + value: -5.823770842536607 class: ThermoData xyz_dict: coords: @@ -99,7 +99,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -6.43112015165119 + value: -5.4360181102211715 class: ThermoData xyz_dict: coords: @@ -178,7 +178,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -0.9247617880766195 + value: -0.8940828290289511 class: ThermoData xyz_dict: coords: @@ -336,7 +336,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -7.224783211042742 + value: -7.4664152350091 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Trimethylthiirane.yml b/input/reference_sets/main/Trimethylthiirane.yml index 51e1902b75..04f5336c48 100644 --- a/input/reference_sets/main/Trimethylthiirane.yml +++ b/input/reference_sets/main/Trimethylthiirane.yml @@ -23,7 +23,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -6.735987978295902 + value: -7.041460745994996 class: ThermoData xyz_dict: coords: @@ -117,7 +117,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -6.949110859290379 + value: -5.810388859557651 class: ThermoData xyz_dict: coords: @@ -211,7 +211,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 29.4849024426091 + value: 29.534210480570387 class: ThermoData xyz_dict: coords: @@ -399,7 +399,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 0.42299499809193214 + value: -0.5913619883468927 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Trioxidane.yml b/input/reference_sets/main/Trioxidane.yml index 982c162364..82a693cd57 100644 --- a/input/reference_sets/main/Trioxidane.yml +++ b/input/reference_sets/main/Trioxidane.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -20.741764383408338 + value: -20.72821756290546 class: ThermoData xyz_dict: coords: @@ -51,7 +51,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -21.0989540953538 + value: -20.84796420850102 class: ThermoData xyz_dict: coords: @@ -90,7 +90,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -21.490809542475848 + value: -21.47578583272927 class: ThermoData xyz_dict: coords: @@ -168,7 +168,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -16.16958333258418 + value: -16.07346676918904 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Trioxidanyl.yml b/input/reference_sets/main/Trioxidanyl.yml index fc8e8a6900..ce6f6baa7d 100644 --- a/input/reference_sets/main/Trioxidanyl.yml +++ b/input/reference_sets/main/Trioxidanyl.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 8.170217611288017 + value: 8.152542852586475 class: ThermoData xyz_dict: coords: @@ -46,7 +46,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 7.998736895386388 + value: 8.145550439616796 class: ThermoData xyz_dict: coords: @@ -80,7 +80,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -3.6930795609030986 + value: -3.6827339803864407 class: ThermoData xyz_dict: coords: @@ -148,7 +148,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 9.357023269002793 + value: 9.318844938648933 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Vinoxide.yml b/input/reference_sets/main/Vinoxide.yml index b32eeedfac..586da62d96 100644 --- a/input/reference_sets/main/Vinoxide.yml +++ b/input/reference_sets/main/Vinoxide.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -37.40439665349257 + value: -37.563771088402795 class: ThermoData xyz_dict: coords: @@ -57,7 +57,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -38.493038692581315 + value: -38.147997206764316 class: ThermoData xyz_dict: coords: @@ -101,7 +101,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -8.615981358112276 + value: -8.603142401666467 class: ThermoData xyz_dict: coords: @@ -189,7 +189,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -29.959339003394078 + value: -30.530343522782434 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Vinoxy.yml b/input/reference_sets/main/Vinoxy.yml index d3eea0f09a..63724f5f88 100644 --- a/input/reference_sets/main/Vinoxy.yml +++ b/input/reference_sets/main/Vinoxy.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 3.7842468692752953 + value: 3.624642275716035 class: ThermoData xyz_dict: coords: @@ -58,7 +58,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 3.4196997512293215 + value: 3.770121875901681 class: ThermoData xyz_dict: coords: @@ -102,7 +102,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 16.115680584155893 + value: 16.12890172537295 class: ThermoData xyz_dict: coords: @@ -190,7 +190,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 6.918236792219787 + value: 6.349450644426817 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Vinyl anion.yml b/input/reference_sets/main/Vinyl anion.yml index 8e2775cc92..f6fcdc6229 100644 --- a/input/reference_sets/main/Vinyl anion.yml +++ b/input/reference_sets/main/Vinyl anion.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 56.10097249197537 + value: 55.96469926267052 class: ThermoData xyz_dict: coords: @@ -51,7 +51,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 55.22432628733216 + value: 55.52403845122269 class: ThermoData xyz_dict: coords: @@ -90,7 +90,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 86.3438431351408 + value: 86.34938808420985 class: ThermoData xyz_dict: coords: @@ -168,7 +168,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 63.98370375142151 + value: 63.477080560799706 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Vinyl bromide.yml b/input/reference_sets/main/Vinyl bromide.yml index f83340bfce..bd18c0a2e9 100644 --- a/input/reference_sets/main/Vinyl bromide.yml +++ b/input/reference_sets/main/Vinyl bromide.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 30.80189185450972 + value: 30.816328923694524 class: ThermoData xyz_dict: coords: @@ -101,7 +101,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 20.187279801282212 + value: 19.642952546183867 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Vinyl ether.yml b/input/reference_sets/main/Vinyl ether.yml index f9e6ea94d2..c22bb27919 100644 --- a/input/reference_sets/main/Vinyl ether.yml +++ b/input/reference_sets/main/Vinyl ether.yml @@ -18,7 +18,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -2.348858957648437 + value: -2.6583732860741365 class: ThermoData xyz_dict: coords: @@ -87,7 +87,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -3.0847827787300597 + value: -2.3478175936610235 class: ThermoData xyz_dict: coords: @@ -156,7 +156,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 27.868366891305993 + value: 27.899836968837953 class: ThermoData xyz_dict: coords: @@ -294,7 +294,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 6.550137017757965 + value: 5.458744456946167 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Vinyl fluoride.yml b/input/reference_sets/main/Vinyl fluoride.yml index 3d04b30d61..5aadcf9438 100644 --- a/input/reference_sets/main/Vinyl fluoride.yml +++ b/input/reference_sets/main/Vinyl fluoride.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -34.08303793599566 + value: -34.354392549988 class: ThermoData xyz_dict: coords: @@ -57,7 +57,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -34.41523060071591 + value: -34.049588688615216 class: ThermoData xyz_dict: coords: @@ -101,7 +101,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -20.118392226653718 + value: -20.106302704096578 class: ThermoData xyz_dict: coords: @@ -189,7 +189,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -31.73465687471067 + value: -32.75936827140467 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Vinyl.yml b/input/reference_sets/main/Vinyl.yml index eb6bceef51..07a094be5d 100644 --- a/input/reference_sets/main/Vinyl.yml +++ b/input/reference_sets/main/Vinyl.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 71.26879765786747 + value: 71.13024632566325 class: ThermoData xyz_dict: coords: @@ -52,7 +52,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 71.01938513081247 + value: 71.32491651866029 class: ThermoData xyz_dict: coords: @@ -91,7 +91,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 83.97152098498778 + value: 83.97928635695452 class: ThermoData xyz_dict: coords: @@ -169,7 +169,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 74.85670448886317 + value: 74.34840071242473 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Vinylidene.yml b/input/reference_sets/main/Vinylidene.yml index 16f195a53d..8eef3ce21a 100644 --- a/input/reference_sets/main/Vinylidene.yml +++ b/input/reference_sets/main/Vinylidene.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 98.24666671007759 + value: 98.07318558328475 class: ThermoData xyz_dict: coords: @@ -46,7 +46,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 98.18382136607944 + value: 98.38069541056096 class: ThermoData xyz_dict: coords: @@ -80,7 +80,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 117.97313793583598 + value: 117.97965966678828 class: ThermoData xyz_dict: coords: @@ -148,7 +148,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 104.32586074226047 + value: 103.67877013362028 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Water.yml b/input/reference_sets/main/Water.yml index f014db5596..def97479a8 100644 --- a/input/reference_sets/main/Water.yml +++ b/input/reference_sets/main/Water.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -57.443769953114874 + value: -57.386005821515056 class: ThermoData xyz_dict: coords: @@ -39,7 +39,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -57.61604518237058 + value: -57.43219685740424 class: ThermoData xyz_dict: coords: @@ -68,7 +68,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -47.6287568000208 + value: -47.62862144055959 class: ThermoData xyz_dict: coords: @@ -126,7 +126,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -53.37079645418634 + value: -53.147885572621234 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/cis-12-Dichloroethene.yml b/input/reference_sets/main/cis-12-Dichloroethene.yml index fb4efb9471..f589c9a1e1 100644 --- a/input/reference_sets/main/cis-12-Dichloroethene.yml +++ b/input/reference_sets/main/cis-12-Dichloroethene.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -1.405728862850724 + value: -1.6011023839783305 class: ThermoData xyz_dict: coords: @@ -57,7 +57,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -0.8106590137242985 + value: -0.5343608320949689 class: ThermoData xyz_dict: coords: @@ -101,7 +101,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 15.187596678143414 + value: 15.206446713090635 class: ThermoData xyz_dict: coords: @@ -189,7 +189,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 4.2815584843019 + value: 3.588396749995128 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/cyclohexene.yml b/input/reference_sets/main/cyclohexene.yml index 1152439489..e6bb83ff41 100644 --- a/input/reference_sets/main/cyclohexene.yml +++ b/input/reference_sets/main/cyclohexene.yml @@ -23,7 +23,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -0.7285803626614776 + value: -1.1296891688475443 class: ThermoData xyz_dict: coords: @@ -117,7 +117,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -1.7902287127778773 + value: -0.5798761341900057 class: ThermoData xyz_dict: coords: @@ -211,7 +211,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 45.841278654141085 + value: 45.88290419030098 class: ThermoData xyz_dict: coords: @@ -399,7 +399,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 7.725056057670062 + value: 6.316249108778813 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/gammaButyrolactone.yml b/input/reference_sets/main/gammaButyrolactone.yml index 5015ec89ff..77b6f8a1d0 100644 --- a/input/reference_sets/main/gammaButyrolactone.yml +++ b/input/reference_sets/main/gammaButyrolactone.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -88.37859741423077 + value: -88.70369430548979 class: ThermoData xyz_dict: coords: @@ -93,7 +93,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -89.24304505230981 + value: -88.42964613439283 class: ThermoData xyz_dict: coords: @@ -167,7 +167,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -53.559886090422 + value: -53.527476666952836 class: ThermoData xyz_dict: coords: @@ -315,7 +315,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -80.6503048332875 + value: -81.79848784808253 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/iso-Butane.yml b/input/reference_sets/main/iso-Butane.yml index 32291fa1ae..64b16f4ccc 100644 --- a/input/reference_sets/main/iso-Butane.yml +++ b/input/reference_sets/main/iso-Butane.yml @@ -21,7 +21,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -32.13410342674075 + value: -32.28846568933206 class: ThermoData xyz_dict: coords: @@ -105,7 +105,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -32.679294442781824 + value: -31.59151314887612 class: ThermoData xyz_dict: coords: @@ -189,7 +189,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -13.917542151744305 + value: -13.883300655280014 class: ThermoData xyz_dict: coords: @@ -357,7 +357,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -29.78028870171564 + value: -30.26251159603944 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/iso-Butyl.yml b/input/reference_sets/main/iso-Butyl.yml index 3a9ca2af27..e17a38774c 100644 --- a/input/reference_sets/main/iso-Butyl.yml +++ b/input/reference_sets/main/iso-Butyl.yml @@ -21,7 +21,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 17.691976266692716 + value: 17.500837544139422 class: ThermoData xyz_dict: coords: @@ -100,7 +100,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 17.07767017254999 + value: 18.03679704977973 class: ThermoData xyz_dict: coords: @@ -179,7 +179,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 37.49816602810362 + value: 37.533027549526686 class: ThermoData xyz_dict: coords: @@ -337,7 +337,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 20.074027911621425 + value: 19.45281275018439 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/iso-Pentane.yml b/input/reference_sets/main/iso-Pentane.yml index 593f7c1225..36562cfada 100644 --- a/input/reference_sets/main/iso-Pentane.yml +++ b/input/reference_sets/main/iso-Pentane.yml @@ -24,7 +24,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -36.629925225821886 + value: -36.84138132778068 class: ThermoData xyz_dict: coords: @@ -123,7 +123,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -37.33423906365418 + value: -36.010572577207896 class: ThermoData xyz_dict: coords: @@ -222,7 +222,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -11.909410701027008 + value: -11.866354236911576 class: ThermoData xyz_dict: coords: @@ -420,7 +420,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -33.229592753885576 + value: -33.90241953980867 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/iso-Propyl.yml b/input/reference_sets/main/iso-Propyl.yml index f9709d87b2..c7f0efb12b 100644 --- a/input/reference_sets/main/iso-Propyl.yml +++ b/input/reference_sets/main/iso-Propyl.yml @@ -18,7 +18,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 21.367132389358638 + value: 21.240820028990434 class: ThermoData xyz_dict: coords: @@ -82,7 +82,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 20.84722474984536 + value: 21.576325032766643 class: ThermoData xyz_dict: coords: @@ -146,7 +146,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 32.8343149348776 + value: 32.85430998037322 class: ThermoData xyz_dict: coords: @@ -274,7 +274,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 21.131658041190658 + value: 20.708324864911287 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/meta-Xylene.yml b/input/reference_sets/main/meta-Xylene.yml index 56155bb26b..df363c1fdd 100644 --- a/input/reference_sets/main/meta-Xylene.yml +++ b/input/reference_sets/main/meta-Xylene.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {7,S} 18 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 4.2298762930083385 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.5145858399 + - -1.0275461587 + - 0.0052032154 + - - 1.2196130316 + - -0.2618866658 + - -0.0080878955 + - - 0.0030209921 + - -0.9405157151 + - 0.0001646156 + - - -1.2132943316 + - -0.2723164363 + - 0.0084380845 + - - -2.5129464503 + - -1.0302335552 + - -0.0055088207 + - - -1.2032463285 + - 1.1209512817 + - 0.0103603405 + - - -0.0055140305 + - 1.8126906087 + - -0.0001292684 + - - 1.2010297324 + - 1.1260425634 + - -0.0102845761 + - - 2.5085327377 + - -1.8272790284 + - -0.7377695731 + - - 2.682253624 + - -1.4898090167 + - 0.9811876171 + - - 3.3626552513 + - -0.3756983917 + - -0.2053651207 + - - 0.0068606055 + - -2.0270608002 + - 0.0008227569 + - - -3.2157991772 + - -0.6257517475 + - 0.7251251265 + - - -2.358908888 + - -2.0855172746 + - 0.2215723345 + - - -2.990037688 + - -0.9680057916 + - -0.9867926784 + - - -2.1425375731 + - 1.6638072172 + - 0.0185953458 + - - -0.0084414025 + - 2.896619296 + - -0.0001723727 + - - 2.1359317804 + - 1.6755800017 + - -0.0181376073 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -227,6 +331,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 17.387686049804284 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.5145858399 + - -1.0275461587 + - 0.0052032154 + - - 1.2196130316 + - -0.2618866658 + - -0.0080878955 + - - 0.0030209921 + - -0.9405157151 + - 0.0001646156 + - - -1.2132943316 + - -0.2723164363 + - 0.0084380845 + - - -2.5129464503 + - -1.0302335552 + - -0.0055088207 + - - -1.2032463285 + - 1.1209512817 + - 0.0103603405 + - - -0.0055140305 + - 1.8126906087 + - -0.0001292684 + - - 1.2010297324 + - 1.1260425634 + - -0.0102845761 + - - 2.5085327377 + - -1.8272790284 + - -0.7377695731 + - - 2.682253624 + - -1.4898090167 + - 0.9811876171 + - - 3.3626552513 + - -0.3756983917 + - -0.2053651207 + - - 0.0068606055 + - -2.0270608002 + - 0.0008227569 + - - -3.2157991772 + - -0.6257517475 + - 0.7251251265 + - - -2.358908888 + - -2.0855172746 + - 0.2215723345 + - - -2.990037688 + - -0.9680057916 + - -0.9867926784 + - - -2.1425375731 + - 1.6638072172 + - 0.0185953458 + - - -0.0084414025 + - 2.896619296 + - -0.0001723727 + - - 2.1359317804 + - 1.6755800017 + - -0.0181376073 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/n-Butane.yml b/input/reference_sets/main/n-Butane.yml index 8d15bb2c85..46b9fd1286 100644 --- a/input/reference_sets/main/n-Butane.yml +++ b/input/reference_sets/main/n-Butane.yml @@ -21,7 +21,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.511163375518912 + value: -30.661623259810074 class: ThermoData xyz_dict: coords: @@ -105,7 +105,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -31.061221074949085 + value: -29.969204500509544 class: ThermoData xyz_dict: coords: @@ -189,7 +189,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -12.661298498135519 + value: -12.629945746649168 class: ThermoData xyz_dict: coords: @@ -357,7 +357,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -28.55206366742595 + value: -29.03038604590956 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/n-Butyl.yml b/input/reference_sets/main/n-Butyl.yml index 87e1269175..d4ca1d30af 100644 --- a/input/reference_sets/main/n-Butyl.yml +++ b/input/reference_sets/main/n-Butyl.yml @@ -21,7 +21,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 19.0641331099663 + value: 18.8769863523201 class: ThermoData xyz_dict: coords: @@ -100,7 +100,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 18.414686624790388 + value: 19.378231788620727 class: ThermoData xyz_dict: coords: @@ -179,7 +179,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 38.146532272464995 + value: 38.17808016677036 class: ThermoData xyz_dict: coords: @@ -337,7 +337,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 20.81034886987639 + value: 20.192869249719916 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/n-Heptane.yml b/input/reference_sets/main/n-Heptane.yml index 30dec1e98f..d5b0296943 100644 --- a/input/reference_sets/main/n-Heptane.yml +++ b/input/reference_sets/main/n-Heptane.yml @@ -30,7 +30,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -45.39259802995917 + value: -45.7153337915356 class: ThermoData xyz_dict: coords: @@ -159,7 +159,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -46.433904802679 + value: -44.630057724933984 class: ThermoData xyz_dict: coords: @@ -288,7 +288,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -8.295705148282595 + value: -8.238300904886291 class: ThermoData xyz_dict: coords: @@ -546,7 +546,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -40.57937260966398 + value: -41.63072418589295 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/n-Hexane.yml b/input/reference_sets/main/n-Hexane.yml index aa736b795f..f91086e209 100644 --- a/input/reference_sets/main/n-Hexane.yml +++ b/input/reference_sets/main/n-Hexane.yml @@ -27,7 +27,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -40.50486383887376 + value: -40.76971586526554 class: ThermoData xyz_dict: coords: @@ -141,7 +141,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -41.38514486160045 + value: -39.82012236046378 class: ThermoData xyz_dict: coords: @@ -255,7 +255,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -9.757726223328453 + value: -9.708941787515707 class: ThermoData xyz_dict: coords: @@ -483,7 +483,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -36.6223547511325 + value: -37.48219030929543 class: ThermoData xyz_dict: coords: diff --git 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c69c536c2b..58cfe2743c 100644 --- a/input/reference_sets/main/n-Pentane.yml +++ b/input/reference_sets/main/n-Pentane.yml @@ -24,7 +24,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -35.20419558256756 + value: -35.41304713656884 class: ThermoData xyz_dict: coords: @@ -123,7 +123,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -35.92066054371819 + value: -34.58688984969169 class: ThermoData xyz_dict: coords: @@ -222,7 +222,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -11.208194444112753 + value: -11.168020634450741 class: ThermoData xyz_dict: coords: @@ -420,7 +420,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -32.3703028325711 + value: -33.04056938780102 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/n-Propyl benzene.yml b/input/reference_sets/main/n-Propyl benzene.yml index 7cfa0cc4d9..106ff32517 100644 --- a/input/reference_sets/main/n-Propyl benzene.yml +++ b/input/reference_sets/main/n-Propyl benzene.yml @@ -28,7 +28,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 2.598089429784433 + value: 1.8885899983891885 class: ThermoData xyz_dict: coords: @@ -147,7 +147,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 0.7766367519646904 + value: 2.2988783582379533 class: ThermoData xyz_dict: coords: @@ -266,7 +266,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 78.72951641656738 + value: 78.79042212318139 class: ThermoData xyz_dict: coords: @@ -504,7 +504,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 18.65505752293076 + value: 16.124273958328246 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/neo-Pentane.yml b/input/reference_sets/main/neo-Pentane.yml index 5bd9257de7..831f7e2e58 100644 --- a/input/reference_sets/main/neo-Pentane.yml +++ b/input/reference_sets/main/neo-Pentane.yml @@ -24,7 +24,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -40.20376858828628 + value: -40.420281683462434 class: ThermoData xyz_dict: coords: @@ -123,7 +123,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -40.869772000645014 + value: -39.56113505467553 class: ThermoData xyz_dict: coords: @@ -222,7 +222,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -14.103186509820526 + value: -14.055675136864659 class: ThermoData xyz_dict: coords: @@ -420,7 +420,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -35.8747393986748 + value: -36.55217965033669 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/o-Benzyne.yml b/input/reference_sets/main/o-Benzyne.yml index f515636c36..3044b2905f 100644 --- a/input/reference_sets/main/o-Benzyne.yml +++ b/input/reference_sets/main/o-Benzyne.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 111.14649198609257 + value: 110.54052665305272 class: ThermoData xyz_dict: coords: @@ -81,7 +81,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 109.88701808138167 + value: 110.50091047960133 class: ThermoData xyz_dict: coords: @@ -145,7 +145,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 174.61141673655322 + value: 174.642578176797 class: ThermoData xyz_dict: coords: @@ -273,7 +273,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 132.88378993199956 + value: 130.65103100302773 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/sec-Butyl.yml b/input/reference_sets/main/sec-Butyl.yml index a08da1bb75..383f16ce63 100644 --- a/input/reference_sets/main/sec-Butyl.yml +++ b/input/reference_sets/main/sec-Butyl.yml @@ -21,7 +21,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 16.697546565622872 + value: 16.511634185648255 class: ThermoData xyz_dict: coords: @@ -100,7 +100,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 16.02392428136024 + value: 16.992101861877433 class: ThermoData xyz_dict: coords: @@ -179,7 +179,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 34.6459016473901 + value: 34.67578374225185 class: ThermoData xyz_dict: coords: @@ -337,7 +337,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 17.43811210226276 + value: 16.82175893123717 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/t-Butyl.yml b/input/reference_sets/main/t-Butyl.yml index c9261f6802..d293db3c59 100644 --- a/input/reference_sets/main/t-Butyl.yml +++ b/input/reference_sets/main/t-Butyl.yml @@ -21,7 +21,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 13.004486784020278 + value: 12.818738874592201 class: ThermoData xyz_dict: coords: @@ -100,7 +100,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 12.313232664903971 + value: 13.277672631125347 class: ThermoData xyz_dict: coords: @@ -179,7 +179,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 30.547000774182838 + value: 30.57658082052284 class: ThermoData xyz_dict: coords: @@ -337,7 +337,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 13.328179892125915 + value: 12.711960292493593 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/trans-2-Butene.yml b/input/reference_sets/main/trans-2-Butene.yml index 26a0390f24..282b70d62e 100644 --- a/input/reference_sets/main/trans-2-Butene.yml +++ b/input/reference_sets/main/trans-2-Butene.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -2.339644954536987 + value: -2.559809645218578 class: ThermoData xyz_dict: coords: @@ -93,7 +93,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -2.939371230428679 + value: -2.0469223675587673 class: ThermoData xyz_dict: coords: @@ -167,7 +167,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 21.535372890599277 + value: 21.56317882906358 class: ThermoData xyz_dict: coords: @@ -315,7 +315,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 2.2380772454792317 + value: 1.4835997531448 class: ThermoData xyz_dict: coords: diff --git a/input/solvation/groups/group.py b/input/solvation/groups/group.py index 5d63b37f41..934b19ee8d 100644 --- a/input/solvation/groups/group.py +++ b/input/solvation/groups/group.py @@ -31252,6 +31252,474 @@ """, ) +entry( + index = 1159, + label = "Li", + group = +""" +1 * Li u0 p0 c0 +""", + solute = SoluteData( + S=1.679590681940116, + B=1.9412741559624818, + E=0.9981037858921663, + L=7.772927085067973, + A=1.0502805148986403), + dataCount = DataCountGAV( + S = 24, + B = 24, + E = 24, + L = 24, + A = 24, + ), + shortDesc = u"""COSMO fit""", + longDesc = +u""" +Fit to solute library data +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +Solutes used: ['[Li]O', '[Li]OCC', '[Li]N', '[Li]NCC', '[Li]N(C)C', 'CCN(C)[Li]', '[LiH]', '[Li]OO', +'[Li]OCCCCC=O', '[Li]OCCCC=O', '[Li]OC(=O)OCCO', '[Li]C', '[Li]Cl', '[Li]OC1CCCO1', '[Li]OC1CCCCO1', +'[Li]OC1CCO1', '[Li]OCCC=O', '[Li]OC1CO1', '[Li]OCC=O', '[Li]OC(=O)OC', '[Li]N=C', '[Li]OC=C', '[Li]S', +'[Li]OC=O', '[Li]OC1OCCO1', '[Li]OCO', '[Li]OS(=O)(=C)C', '[Li]OC', '[Li]NC', '[Li]CC', '[Li]OCF', '[Li]F', +'[Li]OCCl'] +""", +) + +entry( + index = 1160, + label = "Li-S", + group = +""" +1 * Li u0 p0 c0 {2,S} +2 S u0 p2 {1,S} +""", + solute = SoluteData( + S=3.7440093310741154, + B=2.1727750471130496, + E=2.478723346050125, + L=13.153240900638012, + A=0.6768056827937391), + dataCount = DataCountGAV( + S = 24, + B = 24, + E = 24, + L = 24, + A = 24, + ), + shortDesc = u"""COSMO fit""", + longDesc = +u""" +Fit to solute library data +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +Solutes used: ['[Li]S'] +""", +) + +entry( + index = 1161, + label = "Li-O", + group = +""" +1 * Li u0 p0 c0 {2,S} +2 O u0 p2 {1,S} +""", + solute = SoluteData( + S=1.379376377096772, + B=1.8896258497237213, + E=0.6416288960583721, + L=6.549821321693341, + A=1.0722694710521268), + dataCount = DataCountGAV( + S = 24, + B = 24, + E = 24, + L = 24, + A = 24, + ), + shortDesc = u"""COSMO fit""", + longDesc = +u""" +Fit to solute library data +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +Solutes used: ['[Li]O', '[Li]OCC', '[Li]OO', '[Li]OCCCCC=O', '[Li]OCCCC=O', '[Li]OC(=O)OCCO', +'[Li]OC1CCCO1', '[Li]OC1CCCCO1', '[Li]OC1CCO1', '[Li]OCCC=O', '[Li]OC1CO1', '[Li]OCC=O', '[Li]OC(=O)OC', +'[Li]OC=C', '[Li]OC=O', '[Li]OC1OCCO1', '[Li]OCO', '[Li]OS(=O)(=C)C', '[Li]OC', '[Li]OCF', '[Li]OCCl'] +""", +) + +entry( + index = 1162, + label = "Li-OC", + group = +""" +1 O u0 p2 c0 {2,S} {3,S} +2 * Li u0 p0 c0 {1,S} +3 C u0 p0 c0 {1,S} +""", + solute = SoluteData( + S=1.4520957858992123, + B=1.80509599961885, + E=0.588474489473133, + L=6.451593647322665, + A=0.9789994551251399), + dataCount = DataCountGAV( + S = 24, + B = 24, + E = 24, + L = 24, + A = 24, + ), + shortDesc = u"""COSMO fit""", + longDesc = +u""" +Fit to solute library data +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +Solutes used: ['[Li]OCC', '[Li]OCCCCC=O', '[Li]OCCCC=O', '[Li]OC(=O)OCCO', '[Li]OC1CCCO1', +'[Li]OC1CCCCO1', '[Li]OC1CCO1', '[Li]OCCC=O', '[Li]OC1CO1', '[Li]OCC=O', '[Li]OC(=O)OC', '[Li]OC=C', +'[Li]OC=O', '[Li]OC1OCCO1', '[Li]OCO', '[Li]OC', '[Li]OCF', '[Li]OCCl'] +""", +) + +entry( + index = 1163, + label = "Li-OCH2C", + group = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 O u0 p2 c0 {1,S} {6,S} +3 C u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 * Li u0 p0 c0 {2,S} +""", + solute = SoluteData( + S=1.157535542407929, + B=2.410966683719559, + E=0.10295667320580519, + L=5.9414723708188095, + A=0.9186342857115715), + dataCount = DataCountGAV( + S = 24, + B = 24, + E = 24, + L = 24, + A = 24, + ), + shortDesc = u"""COSMO fit""", + longDesc = +u""" +Fit to solute library data +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +Solutes used: ['[Li]OCC', '[Li]OCCCCC=O', '[Li]OCCCC=O', '[Li]OCCC=O', '[Li]OCC=O'] +""", +) + +entry( + index = 1164, + label = "Li-OCH2O", + group = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 O u0 p2 c0 {1,S} {6,S} +3 O u0 p2 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 * Li u0 p0 c0 {2,S} +""", + solute = SoluteData( + S=0.7843722149580006, + B=2.210065751094626, + E=-0.16820751601437797, + L=6.408437891707274, + A=1.0922946311982453), + dataCount = DataCountGAV( + S = 24, + B = 24, + E = 24, + L = 24, + A = 24, + ), + shortDesc = u"""COSMO fit""", + longDesc = +u""" +Fit to solute library data +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +Solutes used: ['[Li]OCO'] +""", +) + +entry( + index = 1165, + label = "Li-OCOdO", + group = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,D} +2 O u0 p2 c0 {1,S} {5,S} +3 O u0 p2 c0 {1,S} +4 O u0 p2 c0 {1,D} +5 * Li u0 p0 c0 {2,S} +""", + solute = SoluteData( + S=1.9582972732689496, + B=1.4999092090309292, + E=0.9516109885718775, + L=7.328569032693727, + A=0.5133372046232801), + dataCount = DataCountGAV( + S = 24, + B = 24, + E = 24, + L = 24, + A = 24, + ), + shortDesc = u"""COSMO fit""", + longDesc = +u""" +Fit to solute library data +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +Solutes used: ['[Li]OC(=O)OCCO', '[Li]OC(=O)OC'] +""", +) + +entry( + index = 1166, + label = "Li-OCring", + group = +""" +1 O u0 p2 c0 {2,S} {3,S} +2 * Li u0 p0 c0 {1,S} +3 C u0 p0 c0 r1 {1,S} +""", + solute = SoluteData( + S=0.808971608697569, + B=1.5326830859348612, + E=-0.03720914724281377, + L=4.925583098289425, + A=1.5141384131105242), + dataCount = DataCountGAV( + S = 24, + B = 24, + E = 24, + L = 24, + A = 24, + ), + shortDesc = u"""COSMO fit""", + longDesc = +u""" +Fit to solute library data +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +Solutes used: ['[Li]OC1CCCO1', '[Li]OC1CCCCO1', '[Li]OC1CCO1', '[Li]OC1CO1', '[Li]OC1OCCO1'] +""", +) + +entry( + index = 1167, + label = "Li-N", + group = +""" +1 * Li u0 p0 c0 {2,S} +2 N u0 p1 c0 {1,S} +""", + solute = SoluteData( + S=1.6220787463353357, + B=1.6892083290218312, + E=1.975413695997725, + L=8.845292631161495, + A=1.0770781622454282), + dataCount = DataCountGAV( + S = 24, + B = 24, + E = 24, + L = 24, + A = 24, + ), + shortDesc = u"""COSMO fit""", + longDesc = +u""" +Fit to solute library data +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +Solutes used: ['[Li]N', '[Li]NCC', '[Li]N(C)C', 'CCN(C)[Li]', '[Li]N=C', '[Li]NC'] +""", +) + +entry( + index = 1168, + label = "Li-NHC", + group = +""" +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 * Li u0 p0 c0 {1,S} +3 C u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +""", + solute = SoluteData( + S=1.547474837367056, + B=2.0591824581296176, + E=0.5869981675383105, + L=8.79689937083829, + A=0.8526549911062606), + dataCount = DataCountGAV( + S = 24, + B = 24, + E = 24, + L = 24, + A = 24, + ), + shortDesc = u"""COSMO fit""", + longDesc = +u""" +Fit to solute library data +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +Solutes used: ['[Li]NCC', '[Li]NC'] +""", +) + +entry( + index = 1169, + label = "Li-NCC", + group = +""" +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 * Li u0 p0 c0 {1,S} +3 C u0 p0 c0 {1,S} +4 C u0 p0 c0 {1,S} +""", + solute = SoluteData( + S=2.1688679689647654, + B=0.15113989769852093, + E=4.217359774531738, + L=7.8401796315459285, + A=1.2329914547019059), + dataCount = DataCountGAV( + S = 24, + B = 24, + E = 24, + L = 24, + A = 24, + ), + shortDesc = u"""COSMO fit""", + longDesc = +u""" +Fit to solute library data +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +Solutes used: ['[Li]N(C)C', 'CCN(C)[Li]'] +""", +) + +entry( + index = 1170, + label = "Li-C", + group = +""" +1 * Li u0 p0 c0 {2,S} +2 C u0 p0 c0 {1,S} +""", + solute = SoluteData( + S=2.9805039809073506, + B=1.1842633474785202, + E=1.844234837768536, + L=9.360349256347435, + A=0.5971256988931359), + dataCount = DataCountGAV( + S = 24, + B = 24, + E = 24, + L = 24, + A = 24, + ), + shortDesc = u"""COSMO fit""", + longDesc = +u""" +Fit to solute library data +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +Solutes used: ['[Li]C', '[Li]CC'] +""", +) + tree( """ L1: R @@ -32410,5 +32878,17 @@ L5: P5d-S2dO2sO2sS L6: P5d-S2dO2sO2sS2s L5: P5d-S2dO2sO2sO2s + L2: Li + L3: Li-S + L3: Li-O + L4: Li-OC + L5: Li-OCH2C + L5: Li-OCH2O + L5: Li-OCOdO + L5: Li-OCring + L3: Li-N + L4: Li-NHC + L4: Li-NCC + L3: Li-C """ ) diff --git a/input/solvation/libraries/solute.py b/input/solvation/libraries/solute.py index 545cdfe155..86d3854098 100644 --- a/input/solvation/libraries/solute.py +++ b/input/solvation/libraries/solute.py @@ -2,14 +2,13 @@ # encoding: utf-8 name = "Solute Descriptors" -shortDesc = u"" -longDesc = u""" +shortDesc = "" +longDesc = """ From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 or from in-house database received from Prof. Abraham """ - entry( - index = 1, + index = 0, label = "methane", molecule = "C", solute = SoluteData( @@ -20,16 +19,16 @@ A = 0, V = 0.2495, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 2, + index = 1, label = "ethane", molecule = "CC", solute = SoluteData( @@ -40,16 +39,16 @@ A = 0, V = 0.3904, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 3, + index = 2, label = "propane", molecule = "CCC", solute = SoluteData( @@ -60,16 +59,16 @@ A = 0, V = 0.5313, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 4, + index = 3, label = "n-butane", molecule = "CCCC", solute = SoluteData( @@ -80,16 +79,16 @@ A = 0, V = 0.6722, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 5, + index = 4, label = "2-methylpropane", molecule = "CC(C)C", solute = SoluteData( @@ -100,16 +99,16 @@ A = 0, V = 0.6722, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 6, + index = 5, label = "n-pentane", molecule = "CCCCC", solute = SoluteData( @@ -120,16 +119,16 @@ A = 0, V = 0.8131, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 7, + index = 6, label = "2-methylbutane", molecule = "CCC(C)C", solute = SoluteData( @@ -140,16 +139,16 @@ A = 0, V = 0.8131, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 8, + index = 7, label = "2,2-dimethylpropane", molecule = "CC(C)(C)C", solute = SoluteData( @@ -160,16 +159,16 @@ A = 0, V = 0.8131, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 9, + index = 8, label = "n-hexane", molecule = "CCCCCC", solute = SoluteData( @@ -180,16 +179,16 @@ A = 0, V = 0.954, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 10, + index = 9, label = "2-methylpentane", molecule = "CCCC(C)C", solute = SoluteData( @@ -200,16 +199,16 @@ A = 0, V = 0.954, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 11, + index = 10, label = "3-methylpentane", molecule = "CCC(C)CC", solute = SoluteData( @@ -220,16 +219,16 @@ A = 0, V = 0.954, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 12, + index = 11, label = "2,2-dimethylbutane", molecule = "CCC(C)(C)C", solute = SoluteData( @@ -240,16 +239,16 @@ A = 0, V = 0.954, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 13, + index = 12, label = "2,3-dimethylbutane", molecule = "CC(C)C(C)C", solute = SoluteData( @@ -260,16 +259,16 @@ A = 0, V = 0.954, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 14, + index = 13, label = "n-heptane", molecule = "CCCCCCC", solute = SoluteData( @@ -280,16 +279,16 @@ A = 0, V = 1.0949, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 15, + index = 14, label = "2-methylhexane", molecule = "CCCCC(C)C", solute = SoluteData( @@ -300,16 +299,16 @@ A = 0, V = 1.0949, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 16, + index = 15, label = "3-methylhexane", molecule = "CCCC(C)CC", solute = SoluteData( @@ -320,16 +319,16 @@ A = 0, V = 1.0949, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 17, + index = 16, label = "2,2-dimethylpentane", molecule = "CCCC(C)(C)C", solute = SoluteData( @@ -340,16 +339,16 @@ A = 0, V = 1.0949, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 18, + index = 17, label = "2,3-dimethylpentane", molecule = "CCC(C)C(C)C", solute = SoluteData( @@ -360,16 +359,16 @@ A = 0, V = 1.0949, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 19, + index = 18, label = "2,4-dimethylpentane", molecule = "CC(C)CC(C)C", solute = SoluteData( @@ -380,16 +379,16 @@ A = 0, V = 1.0949, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 20, + index = 19, label = "3,3-dimethylpentane", molecule = "CCC(C)(C)CC", solute = SoluteData( @@ -400,16 +399,16 @@ A = 0, V = 1.0949, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 21, + index = 20, label = "n-octane", molecule = "CCCCCCCC", solute = SoluteData( @@ -420,16 +419,16 @@ A = 0, V = 1.2358, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 22, + index = 21, label = "3-methylheptane", molecule = "CCCCC(C)CC", solute = SoluteData( @@ -440,16 +439,16 @@ A = 0, V = 1.2358, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 23, + index = 22, label = "2,2,4-trimethylpentane", molecule = "CC(C)CC(C)(C)C", solute = SoluteData( @@ -460,16 +459,16 @@ A = 0, V = 1.2358, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 24, + index = 23, label = "2,3,4-trimethylpentane", molecule = "CC(C)C(C)C(C)C", solute = SoluteData( @@ -480,16 +479,16 @@ A = 0, V = 1.2358, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 25, + index = 24, label = "n-nonane", molecule = "CCCCCCCCC", solute = SoluteData( @@ -500,16 +499,16 @@ A = 0, V = 1.3767, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 26, + index = 25, label = "2,2,5-trimethylhexane", molecule = "CC(C)CCC(C)(C)C", solute = SoluteData( @@ -520,16 +519,16 @@ A = 0, V = 1.3767, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 27, + index = 26, label = "n-decane", molecule = "CCCCCCCCCC", solute = SoluteData( @@ -540,16 +539,16 @@ A = 0, V = 1.5176, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 28, + index = 27, label = "cyclopropane", molecule = "C1CC1", solute = SoluteData( @@ -560,16 +559,16 @@ A = 0, V = 0.4227, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 29, + index = 28, label = "cyclopentane", molecule = "C1CCCC1", solute = SoluteData( @@ -580,16 +579,16 @@ A = 0, V = 0.7045, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 30, + index = 29, label = "methylcyclopentane", molecule = "CC1CCCC1", solute = SoluteData( @@ -600,16 +599,16 @@ A = 0, V = 0.8454, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 31, + index = 30, label = "n-propylcyclopentane", molecule = "CCCC1CCCC1", solute = SoluteData( @@ -620,16 +619,16 @@ A = 0, V = 1.272, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 32, + index = 31, label = "cyclohexane", molecule = "C1CCCCC1", solute = SoluteData( @@ -640,16 +639,16 @@ A = 0, V = 0.8454, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 33, + index = 32, label = "methylcyclohexane", molecule = "CC1CCCCC1", solute = SoluteData( @@ -660,16 +659,16 @@ A = 0, V = 0.9863, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 34, + index = 33, label = "1,2-dimethylcyclohexane", molecule = "CC1CCCCC1C", solute = SoluteData( @@ -680,16 +679,16 @@ A = 0, V = 1.272, ), - shortDesc = u"""E, L values are the average of those for cis and trans isomers.""", - longDesc = -u""" + shortDesc = """E, L values are the average of those for cis and trans isomers.""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 35, + index = 34, label = "ethene", molecule = "C=C", solute = SoluteData( @@ -700,16 +699,16 @@ A = 0, V = 0.3474, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 36, + index = 35, label = "propene", molecule = "C=CC", solute = SoluteData( @@ -720,16 +719,16 @@ A = 0, V = 0.4883, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 37, + index = 36, label = "1-butene", molecule = "C=CCC", solute = SoluteData( @@ -740,16 +739,16 @@ A = 0, V = 0.6292, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 38, + index = 37, label = "1-pentene", molecule = "C=CCCC", solute = SoluteData( @@ -760,16 +759,16 @@ A = 0, V = 0.7701, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 39, + index = 38, label = "2-pentene", molecule = "CC=CCC", solute = SoluteData( @@ -780,16 +779,16 @@ A = 0, V = 0.7701, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 40, + index = 39, label = "3-methylbut-1-ene", molecule = "C=CC(C)C", solute = SoluteData( @@ -800,16 +799,16 @@ A = 0, V = 0.7701, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 41, + index = 40, label = "2-methylbut-2-ene", molecule = "CC=C(C)C", solute = SoluteData( @@ -820,16 +819,16 @@ A = 0, V = 0.7701, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 42, + index = 41, label = "1-hexene", molecule = "C=CCCCC", solute = SoluteData( @@ -840,16 +839,16 @@ A = 0, V = 0.911, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 43, + index = 42, label = "2-methylpent-1-ene", molecule = "C=C(C)CCC", solute = SoluteData( @@ -860,16 +859,16 @@ A = 0, V = 0.911, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 44, + index = 43, label = "1-heptene", molecule = "C=CCCCCC", solute = SoluteData( @@ -880,16 +879,16 @@ A = 0, V = 1.0519, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 45, + index = 44, label = "1-octene", molecule = "C=CCCCCCC", solute = SoluteData( @@ -900,16 +899,16 @@ A = 0, V = 1.1928, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 46, + index = 45, label = "1-nonene", molecule = "C=CCCCCCCC", solute = SoluteData( @@ -920,16 +919,16 @@ A = 0, V = 1.3337, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 47, + index = 46, label = "1,3-butadiene", molecule = "C=CC=C", solute = SoluteData( @@ -940,16 +939,16 @@ A = 0, V = 0.5862, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 48, + index = 47, label = "2-methylbuta-1,3-diene", molecule = "C=CC(=C)C", solute = SoluteData( @@ -960,16 +959,16 @@ A = 0, V = 0.7271, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 49, + index = 48, label = "2,3-dimethylbuta-1,3-diene", molecule = "C=C(C)C(=C)C", solute = SoluteData( @@ -980,16 +979,16 @@ A = 0, V = 0.868, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 50, + index = 49, label = "cyclopentene", molecule = "C1=CCCC1", solute = SoluteData( @@ -1000,16 +999,16 @@ A = 0, V = 0.6615, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 51, + index = 50, label = "cyclohexene", molecule = "C1=CCCCC1", solute = SoluteData( @@ -1020,16 +1019,16 @@ A = 0, V = 0.8024, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 52, + index = 51, label = "1-methylcyclohexene", molecule = "CC1=CCCCC1", solute = SoluteData( @@ -1040,16 +1039,16 @@ A = 0, V = 0.9433, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 53, + index = 52, label = "cyclohepta-1,3,5-triene", molecule = "C1=CC=CCC=C1", solute = SoluteData( @@ -1060,16 +1059,16 @@ A = 0, V = 0.8573, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 54, + index = 53, label = "propyne", molecule = "C#CC", solute = SoluteData( @@ -1080,16 +1079,16 @@ A = 0.13, V = 0.4453, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 55, + index = 54, label = "but-1-yne", molecule = "C#CCC", solute = SoluteData( @@ -1100,16 +1099,16 @@ A = 0.13, V = 0.5862, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 56, + index = 55, label = "pent-1-yne", molecule = "C#CCCC", solute = SoluteData( @@ -1120,16 +1119,16 @@ A = 0.13, V = 0.7271, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 57, + index = 56, label = "hex-1-yne", molecule = "C#CCCCC", solute = SoluteData( @@ -1140,16 +1139,16 @@ A = 0.13, V = 0.868, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 58, + index = 57, label = "hept-1-yne", molecule = "C#CCCCCC", solute = SoluteData( @@ -1160,16 +1159,16 @@ A = 0.13, V = 1.0089, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 59, + index = 58, label = "oct-1-yne", molecule = "C#CCCCCCC", solute = SoluteData( @@ -1180,16 +1179,16 @@ A = 0.13, V = 1.1498, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 60, + index = 59, label = "diethylether", molecule = "CCOCC", solute = SoluteData( @@ -1200,16 +1199,16 @@ A = 0, V = 0.7309, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 61, + index = 60, label = "di-n-propyl ether", molecule = "CCCOCCC", solute = SoluteData( @@ -1220,16 +1219,16 @@ A = 0, V = 1.0127, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 62, + index = 61, label = "diisopropyl ether", molecule = "CC(C)OC(C)C", solute = SoluteData( @@ -1240,16 +1239,16 @@ A = 0, V = 1.0127, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 63, + index = 62, label = "di-n-butyl ether", molecule = "CCCCOCCCC", solute = SoluteData( @@ -1260,16 +1259,16 @@ A = 0, V = 1.2945, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 64, + index = 63, label = "tetrahydrofuran", molecule = "C1CCOC1", solute = SoluteData( @@ -1280,16 +1279,16 @@ A = 0, V = 0.6223, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 65, + index = 64, label = "2-methyltetrahydrofuran", molecule = "CC1CCCO1", solute = SoluteData( @@ -1300,16 +1299,16 @@ A = 0, V = 0.7632, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 66, + index = 65, label = "2,5-dimethyltetrahydrofuran", molecule = "CC1CCC(C)O1", solute = SoluteData( @@ -1320,16 +1319,16 @@ A = 0, V = 0.9041, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 67, + index = 66, label = "tetrahydropyran", molecule = "C1CCOCC1", solute = SoluteData( @@ -1340,16 +1339,16 @@ A = 0, V = 0.8288, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 68, + index = 67, label = "1,4-dioxane", molecule = "C1COCCO1", solute = SoluteData( @@ -1360,16 +1359,16 @@ A = 0, V = 0.681, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 69, + index = 68, label = "formaldehyde", molecule = "C=O", solute = SoluteData( @@ -1380,16 +1379,16 @@ A = 0, V = 0.2652, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 70, + index = 69, label = "acetaldehyde", molecule = "CC=O", solute = SoluteData( @@ -1400,16 +1399,16 @@ A = 0, V = 0.4061, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 71, + index = 70, label = "propionaldehyde", molecule = "CCC=O", solute = SoluteData( @@ -1420,16 +1419,16 @@ A = 0, V = 0.547, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 72, + index = 71, label = "butyraldehyde", molecule = "CCCC=O", solute = SoluteData( @@ -1440,16 +1439,16 @@ A = 0, V = 0.6879, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 73, + index = 72, label = "isobutyraldehyde", molecule = "CC(C)C=O", solute = SoluteData( @@ -1460,16 +1459,16 @@ A = 0, V = 0.6879, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 74, + index = 73, label = "pentanal", molecule = "CCCCC=O", solute = SoluteData( @@ -1480,16 +1479,16 @@ A = 0, V = 0.8288, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 75, + index = 74, label = "hexanal", molecule = "CCCCCC=O", solute = SoluteData( @@ -1500,16 +1499,16 @@ A = 0, V = 0.9697, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 76, + index = 75, label = "heptanal", molecule = "CCCCCCC=O", solute = SoluteData( @@ -1520,16 +1519,16 @@ A = 0, V = 1.1106, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 77, + index = 76, label = "octanal", molecule = "CCCCCCCC=O", solute = SoluteData( @@ -1540,16 +1539,16 @@ A = 0, V = 1.2515, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 78, + index = 77, label = "nonanal", molecule = "CCCCCCCCC=O", solute = SoluteData( @@ -1560,16 +1559,16 @@ A = 0, V = 1.3924, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 79, + index = 78, label = "but-2-enal", molecule = "CC=CC=O", solute = SoluteData( @@ -1580,16 +1579,16 @@ A = 0, V = 0.6449, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 80, + index = 79, label = "hex-2-enal", molecule = "CCCC=CC=O", solute = SoluteData( @@ -1600,16 +1599,16 @@ A = 0, V = 0.786, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 81, + index = 80, label = "propanone", molecule = "CC(C)=O", solute = SoluteData( @@ -1620,16 +1619,16 @@ A = 0.04, V = 0.547, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 82, + index = 81, label = "butanone", molecule = "CCC(C)=O", solute = SoluteData( @@ -1640,16 +1639,16 @@ A = 0, V = 0.6879, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 83, + index = 82, label = "pentan-2-one", molecule = "CCCC(C)=O", solute = SoluteData( @@ -1660,16 +1659,16 @@ A = 0, V = 0.8288, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 84, + index = 83, label = "pentan-3-one", molecule = "CCC(=O)CC", solute = SoluteData( @@ -1680,16 +1679,16 @@ A = 0, V = 0.8288, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 85, + index = 84, label = "3-methylbutan-2-one", molecule = "CC(=O)C(C)C", solute = SoluteData( @@ -1700,16 +1699,16 @@ A = 0, V = 0.8288, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 86, + index = 85, label = "hexan-2-one", molecule = "CCCCC(C)=O", solute = SoluteData( @@ -1720,16 +1719,16 @@ A = 0, V = 0.9676, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 87, + index = 86, label = "4-methylpentan-2-one", molecule = "CC(=O)CC(C)C", solute = SoluteData( @@ -1740,16 +1739,16 @@ A = 0, V = 0.9676, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 88, + index = 87, label = "heptan-2-one", molecule = "CCCCCC(C)=O", solute = SoluteData( @@ -1760,16 +1759,16 @@ A = 0, V = 1.1106, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 89, + index = 88, label = "heptan-4-one", molecule = "CCCC(=O)CCC", solute = SoluteData( @@ -1780,16 +1779,16 @@ A = 0, V = 1.1106, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 90, + index = 89, label = "octan-2-one", molecule = "CCCCCCC(C)=O", solute = SoluteData( @@ -1800,16 +1799,16 @@ A = 0, V = 1.2515, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 91, + index = 90, label = "nonan-2-one", molecule = "CCCCCCCC(C)=O", solute = SoluteData( @@ -1820,16 +1819,16 @@ A = 0, V = 1.3924, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 92, + index = 91, label = "nonan-5-one", molecule = "CCCCC(=O)CCCC", solute = SoluteData( @@ -1840,16 +1839,16 @@ A = 0, V = 1.3924, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 93, + index = 92, label = "decan-2-one", molecule = "CCCCCCCCC(C)=O", solute = SoluteData( @@ -1860,16 +1859,16 @@ A = 0, V = 1.5333, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 94, + index = 93, label = "undecan-2-one", molecule = "CCCCCCCCCC(C)=O", solute = SoluteData( @@ -1880,16 +1879,16 @@ A = 0, V = 1.6742, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 95, + index = 94, label = "cyclopentanone", molecule = "O=C1CCCC1", solute = SoluteData( @@ -1900,16 +1899,16 @@ A = 0, V = 0.7202, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 96, + index = 95, label = "cyclohexanone", molecule = "O=C1CCCCC1", solute = SoluteData( @@ -1920,16 +1919,16 @@ A = 0, V = 0.8611, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 97, + index = 96, label = "methyl formate", molecule = "COC=O", solute = SoluteData( @@ -1940,16 +1939,16 @@ A = 0, V = 0.4648, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 98, + index = 97, label = "ethyl formate", molecule = "CCOC=O", solute = SoluteData( @@ -1960,16 +1959,16 @@ A = 0, V = 0.6057, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 99, + index = 98, label = "n-propyl formate", molecule = "CCCOC=O", solute = SoluteData( @@ -1980,16 +1979,16 @@ A = 0, V = 0.7466, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 100, + index = 99, label = "isopropyl formate", molecule = "CC(C)OC=O", solute = SoluteData( @@ -2000,16 +1999,16 @@ A = 0, V = 0.7466, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 101, + index = 100, label = "isobutyl formate", molecule = "CC(C)COC=O", solute = SoluteData( @@ -2020,16 +2019,16 @@ A = 0, V = 0.8875, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 102, + index = 101, label = "isoamyl formate", molecule = "CC(C)CCOC=O", solute = SoluteData( @@ -2040,16 +2039,16 @@ A = 0, V = 1.0284, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 103, + index = 102, label = "methyl acetate", molecule = "COC(C)=O", solute = SoluteData( @@ -2060,16 +2059,16 @@ A = 0, V = 0.6057, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 104, + index = 103, label = "ethyl acetate", molecule = "CCOC(C)=O", solute = SoluteData( @@ -2080,16 +2079,16 @@ A = 0, V = 0.7466, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 105, + index = 104, label = "n-propyl acetate", molecule = "CCCOC(C)=O", solute = SoluteData( @@ -2100,16 +2099,16 @@ A = 0, V = 0.8875, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 106, + index = 105, label = "isopropyl acetate", molecule = "CC(=O)OC(C)C", solute = SoluteData( @@ -2120,16 +2119,16 @@ A = 0, V = 0.8875, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 107, + index = 106, label = "n-butyl acetate", molecule = "CCCCOC(C)=O", solute = SoluteData( @@ -2140,16 +2139,16 @@ A = 0, V = 1.0284, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 108, + index = 107, label = "isobutyl acetate", molecule = "CC(=O)OCC(C)C", solute = SoluteData( @@ -2160,16 +2159,16 @@ A = 0, V = 1.0284, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 109, + index = 108, label = "n-pentyl acetate", molecule = "CCCCCOC(C)=O", solute = SoluteData( @@ -2180,16 +2179,16 @@ A = 0, V = 1.1693, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 110, + index = 109, label = "isoamyl acetate", molecule = "CC(=O)OCCC(C)C", solute = SoluteData( @@ -2200,16 +2199,16 @@ A = 0, V = 1.1693, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 111, + index = 110, label = "n-hexyl acetate", molecule = "CCCCCCOC(C)=O", solute = SoluteData( @@ -2220,16 +2219,16 @@ A = 0, V = 1.3102, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 112, + index = 111, label = "methyl propanoate", molecule = "CCC(=O)OC", solute = SoluteData( @@ -2240,16 +2239,16 @@ A = 0, V = 0.7466, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 113, + index = 112, label = "ethyl propanoate", molecule = "CCOC(=O)CC", solute = SoluteData( @@ -2260,16 +2259,16 @@ A = 0, V = 0.8875, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 114, + index = 113, label = "n-propyl propanoate", molecule = "CCCOC(=O)CC", solute = SoluteData( @@ -2280,16 +2279,16 @@ A = 0, V = 1.0284, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 115, + index = 114, label = "n-pentyl propanoate", molecule = "CCCCCOC(=O)CC", solute = SoluteData( @@ -2300,16 +2299,16 @@ A = 0, V = 1.3102, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 116, + index = 115, label = "methyl butanoate", molecule = "CCCC(=O)OC", solute = SoluteData( @@ -2320,16 +2319,16 @@ A = 0, V = 0.8875, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 117, + index = 116, label = "ethyl butanoate", molecule = "CCCC(=O)OCC", solute = SoluteData( @@ -2340,16 +2339,16 @@ A = 0, V = 1.0284, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 118, + index = 117, label = "n-propyl butanoate", molecule = "CCCOC(=O)CCC", solute = SoluteData( @@ -2360,16 +2359,16 @@ A = 0, V = 1.1693, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 119, + index = 118, label = "methyl pentanoate", molecule = "CCCCC(=O)OC", solute = SoluteData( @@ -2380,16 +2379,16 @@ A = 0, V = 1.0284, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 120, + index = 119, label = "ethyl pentanoate", molecule = "CCCCC(=O)OCC", solute = SoluteData( @@ -2400,16 +2399,16 @@ A = 0, V = 1.1693, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 121, + index = 120, label = "methyl hexanoate", molecule = "CCCCCC(=O)OC", solute = SoluteData( @@ -2420,16 +2419,16 @@ A = 0, V = 1.1693, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 122, + index = 121, label = "ethyl hexanoate", molecule = "CCCCCC(=O)OCC", solute = SoluteData( @@ -2440,16 +2439,16 @@ A = 0, V = 1.3102, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 123, + index = 122, label = "isobutyl isobutanoate", molecule = "CC(C)COC(=O)C(C)C", solute = SoluteData( @@ -2460,16 +2459,16 @@ A = 0, V = 1.3102, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 124, + index = 123, label = "acetic acid", molecule = "CC(=O)O", solute = SoluteData( @@ -2480,16 +2479,16 @@ A = 0.61, V = 0.4648, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 125, + index = 124, label = "propanoic acid", molecule = "CCC(=O)O", solute = SoluteData( @@ -2500,16 +2499,16 @@ A = 0.6, V = 0.6057, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 126, + index = 125, label = "butanoic acid", molecule = "CCCC(=O)O", solute = SoluteData( @@ -2520,16 +2519,16 @@ A = 0.6, V = 0.7466, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 127, + index = 126, label = "pentanoic acid", molecule = "CCCCC(=O)O", solute = SoluteData( @@ -2540,16 +2539,16 @@ A = 0.6, V = 0.8875, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 128, + index = 127, label = "3-methylbutanoic acid", molecule = "CC(C)CC(=O)O", solute = SoluteData( @@ -2560,16 +2559,16 @@ A = 0.6, V = 0.8875, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 129, + index = 128, label = "hexanoic acid", molecule = "CCCCCC(=O)O", solute = SoluteData( @@ -2580,16 +2579,16 @@ A = 0.6, V = 1.0284, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 130, + index = 129, label = "water", molecule = "O", solute = SoluteData( @@ -2600,16 +2599,16 @@ A = 0.82, V = 0.1673, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 131, + index = 130, label = "methanol", molecule = "CO", solute = SoluteData( @@ -2620,16 +2619,16 @@ A = 0.43, V = 0.3082, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 132, + index = 131, label = "ethanol", molecule = "CCO", solute = SoluteData( @@ -2640,16 +2639,16 @@ A = 0.37, V = 0.4491, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 133, + index = 132, label = "propan-1-ol", molecule = "CCCO", solute = SoluteData( @@ -2660,16 +2659,16 @@ A = 0.37, V = 0.59, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 134, + index = 133, label = "propan-2-ol", molecule = "CC(C)O", solute = SoluteData( @@ -2680,16 +2679,16 @@ A = 0.33, V = 0.59, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 135, + index = 134, label = "butan-1-ol", molecule = "CCCCO", solute = SoluteData( @@ -2700,16 +2699,16 @@ A = 0.37, V = 0.7309, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 136, + index = 135, label = "2-methylpropan-1-ol", molecule = "CC(C)CO", solute = SoluteData( @@ -2720,16 +2719,16 @@ A = 0.37, V = 0.7309, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 137, + index = 136, label = "butan-2-ol", molecule = "CCC(C)O", solute = SoluteData( @@ -2740,16 +2739,16 @@ A = 0.33, V = 0.7309, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 138, + index = 137, label = "2-methylpropan-2-ol", molecule = "CC(C)(C)O", solute = SoluteData( @@ -2760,16 +2759,16 @@ A = 0.31, V = 0.7309, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 139, + index = 138, label = "pentan-1-ol", molecule = "CCCCCO", solute = SoluteData( @@ -2780,16 +2779,16 @@ A = 0.37, V = 0.8718, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 140, + index = 139, label = "pentan-2-ol", molecule = "CCCC(C)O", solute = SoluteData( @@ -2800,16 +2799,16 @@ A = 0.33, V = 0.8718, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 141, + index = 140, label = "pentan-3-ol", molecule = "CCC(O)CC", solute = SoluteData( @@ -2820,16 +2819,16 @@ A = 0.33, V = 0.8718, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 142, + index = 141, label = "2-methylbutan-1-ol", molecule = "CCC(C)CO", solute = SoluteData( @@ -2840,16 +2839,16 @@ A = 0.37, V = 0.8718, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 143, + index = 142, label = "3-methylbutan-1-ol", molecule = "CC(C)CCO", solute = SoluteData( @@ -2860,16 +2859,16 @@ A = 0.37, V = 0.8718, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 144, + index = 143, label = "2-methylbutan-2-ol", molecule = "CCC(C)(C)O", solute = SoluteData( @@ -2880,16 +2879,16 @@ A = 0.31, V = 0.8718, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 145, + index = 144, label = "hexan-1-ol", molecule = "CCCCCCO", solute = SoluteData( @@ -2900,16 +2899,16 @@ A = 0.37, V = 1.0127, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 146, + index = 145, label = "hexan-3-ol", molecule = "CCCC(O)CC", solute = SoluteData( @@ -2920,16 +2919,16 @@ A = 0.33, V = 1.0127, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 147, + index = 146, label = "2-methylpentan-2-ol", molecule = "CCCC(C)(C)O", solute = SoluteData( @@ -2940,16 +2939,16 @@ A = 0.31, V = 1.0127, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 148, + index = 147, label = "Ar", molecule = "[Ar]", solute = SoluteData( @@ -2960,15 +2959,15 @@ A = 0.0, V = 0.19, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 149, + index = 148, label = "Ne", molecule = "[Ne]", solute = SoluteData( @@ -2979,15 +2978,15 @@ A = 0.0, V = 0.085, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 150, + index = 149, label = "He", molecule = "[He]", solute = SoluteData( @@ -2998,28 +2997,28 @@ A = 0.0, V = 0.068, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 151, + index = 150, label = "N2", molecule = "N#N", solute = SoluteData( S = 0.0, - B = 0.00, - E = 0.00, + B = 0.0, + E = 0.0, L = -0.978, - A = 0.00, - V = 0.2222 + A = 0.0, + V = 0.2222, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" Michael H. Abraham,a Andreas M. Zissimos, a and William E. Acree, Jr. Phys. Chem. Chem. Phys., 2001,3, 3732-3736 DOI: 10.1039/B104682A @@ -3027,48 +3026,47 @@ ) entry( - index = 152, + index = 151, label = "O2", molecule = "[O][O]", solute = SoluteData( S = 0.0, - B = 0.00, - E = 0.00, + B = 0.0, + E = 0.0, L = -0.723, - A = 0.00, - V = 0.1830 + A = 0.0, + V = 0.183, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" Michael H. Abraham,a Andreas M. Zissimos, a and William E. Acree, Jr. Phys. Chem. Chem. Phys., 2001,3, 3732-3736 -DOI: 10.1039/B104682A +DOI: 10.1039/B104682A """, ) entry( - index = 153, + index = 152, label = "3-Chloropropan-1-ol", molecule = "OCCCCl", solute = SoluteData( S = 0.71, - B = 0.50, + B = 0.5, E = 0.407, L = 2.651, - A = 0.40, - V = 0.7124 + A = 0.4, + V = 0.7124, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) - entry( - index = 154, + index = 153, label = "hydrogen", molecule = "[H][H]", solute = SoluteData( @@ -3079,15 +3077,15 @@ A = 0.0, V = 0.1086, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 155, + index = 154, label = "ozone", molecule = "[O-][O+]=O", solute = SoluteData( @@ -3098,15 +3096,15 @@ A = 0.09, V = 0.2417, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 156, + index = 155, label = "nitrous oxide", molecule = "[N-]=[N+]=O", solute = SoluteData( @@ -3117,15 +3115,15 @@ A = 0.0, V = 0.2809, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 157, + index = 156, label = "nitric oxide", molecule = "[N]=O", solute = SoluteData( @@ -3136,15 +3134,15 @@ A = 0.0, V = 0.2026, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 158, + index = 157, label = "carbon monoxide", molecule = "[C-]#[O+]", solute = SoluteData( @@ -3155,17 +3153,17 @@ A = 0.0, V = 0.222, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 159, + index = 158, label = "carbon dioxide", - molecule = "C(=O)=O", + molecule = "O=C=O", solute = SoluteData( S = 0.28, B = 0.1, @@ -3174,15 +3172,15 @@ A = 0.05, V = 0.2809, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 160, + index = 159, label = "hydrogen peroxide", molecule = "OO", solute = SoluteData( @@ -3193,15 +3191,15 @@ A = 0.78, V = 0.226, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 161, + index = 160, label = "sulfur dioxide", molecule = "O=S=O", solute = SoluteData( @@ -3212,17 +3210,17 @@ A = 0.28, V = 0.3465, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 162, + index = 161, label = "carbonoxysulfide", - molecule = "C(=O)=S", + molecule = "O=C=S", solute = SoluteData( S = 0.28, B = 0.0, @@ -3231,17 +3229,17 @@ A = 0.0, V = 0.3857, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 163, + index = 162, label = "chlorine", - molecule = "ClCl", + molecule = "[Cl][Cl]", solute = SoluteData( S = 0.32, B = 0.0, @@ -3250,15 +3248,15 @@ A = 0.1, V = 0.3534, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 164, + index = 163, label = "bromine", molecule = "BrBr", solute = SoluteData( @@ -3269,17 +3267,17 @@ A = 0.18, V = 0.4586, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 165, + index = 164, label = "iodine", - molecule = "II", + molecule = "[I][I]", solute = SoluteData( S = 0.63, B = 0.0, @@ -3288,15 +3286,15 @@ A = 0.28, V = 0.625, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 166, + index = 165, label = "hydrazine", molecule = "NN", solute = SoluteData( @@ -3307,17 +3305,17 @@ A = 0.39, V = 0.3082, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 167, + index = 166, label = "nitrogen trifluoride", - molecule = "N(F)(F)F", + molecule = "FN(F)F", solute = SoluteData( S = -0.2, B = 0.0, @@ -3326,17 +3324,17 @@ A = 0.0, V = 0.2615, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 168, + index = 167, label = "dinitrogen tetrafluoride", - molecule = "N(N(F)F)(F)F", + molecule = "FN(N(F)F)F", solute = SoluteData( S = -0.15, B = 0.0, @@ -3345,15 +3343,15 @@ A = 0.0, V = 0.379, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 169, + index = 168, label = "phosphine", molecule = "P", solute = SoluteData( @@ -3364,17 +3362,17 @@ A = 0.0, V = 0.3132, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 170, + index = 169, label = "nitrosylchloride", - molecule = "N(=O)Cl", + molecule = "ClN=O", solute = SoluteData( S = 0.38, B = 0.21, @@ -3383,15 +3381,15 @@ A = 0.1, V = 0.3465, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 171, + index = 170, label = "hydrogen chloride", molecule = "Cl", solute = SoluteData( @@ -3402,15 +3400,15 @@ A = 0.467, V = 0.231, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 172, + index = 171, label = "hydrogen bromide", molecule = "Br", solute = SoluteData( @@ -3421,15 +3419,15 @@ A = 0.373, V = 0.2836, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 173, + index = 172, label = "hydrogen iodide", molecule = "I", solute = SoluteData( @@ -3440,15 +3438,15 @@ A = 0.255, V = 0.3668, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 174, + index = 173, label = "hydrogen cyanide", molecule = "C#N", solute = SoluteData( @@ -3459,17 +3457,17 @@ A = 0.38, V = 0.2633, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 175, + index = 174, label = "hydrazoic acid", - molecule = "N=[N+]=[N-]", + molecule = "[N-]=[N+]=N", solute = SoluteData( S = 0.78, B = 0.0, @@ -3478,15 +3476,15 @@ A = 0.45, V = 0.322, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 176, + index = 175, label = "ethyne", molecule = "C#C", solute = SoluteData( @@ -3497,15 +3495,15 @@ A = 0.0, V = 0.3044, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 177, + index = 176, label = "fluoromethane", molecule = "CF", solute = SoluteData( @@ -3516,15 +3514,15 @@ A = 0.0, V = 0.2672, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 178, + index = 177, label = "fluoroethane", molecule = "CCF", solute = SoluteData( @@ -3535,15 +3533,15 @@ A = 0.0, V = 0.4081, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 179, + index = 178, label = "1,1-difluoroethane", molecule = "CC(F)F", solute = SoluteData( @@ -3554,15 +3552,15 @@ A = 0.03, V = 0.4258, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 180, + index = 179, label = "1,1,1-trifluoroethane", molecule = "CC(F)(F)F", solute = SoluteData( @@ -3573,17 +3571,17 @@ A = 0.0, V = 0.4435, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 181, + index = 180, label = "1,1,2-trifluoroethane", - molecule = "C(C(F)F)F", + molecule = "FCC(F)F", solute = SoluteData( S = 0.3, B = 0.12, @@ -3592,17 +3590,17 @@ A = 0.16, V = 0.4435, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 182, + index = 181, label = "1,1,1,2-tetrafluoroethane", - molecule = "C(C(F)(F)F)F", + molecule = "FCC(F)(F)F", solute = SoluteData( S = 0.45, B = 0.0, @@ -3611,17 +3609,17 @@ A = 0.06, V = 0.4612, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 183, + index = 182, label = "1,1,2,2-tetrafluoroethane", - molecule = "C(C(F)F)(F)F", + molecule = "FC(F)C(F)F", solute = SoluteData( S = 0.24, B = 0.12, @@ -3630,17 +3628,17 @@ A = 0.1, V = 0.4612, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 184, + index = 183, label = "pentafluoroethane", - molecule = "C(C(F)(F)F)(F)F", + molecule = "FC(F)C(F)(F)F", solute = SoluteData( S = 0.12, B = 0.0, @@ -3649,17 +3647,17 @@ A = 0.12, V = 0.4789, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 185, + index = 184, label = "difluoromethane", - molecule = "C(F)F", + molecule = "FCF", solute = SoluteData( S = 0.54, B = 0.04, @@ -3668,17 +3666,17 @@ A = 0.03, V = 0.2849, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 186, + index = 185, label = "trifluoromethane", - molecule = "C(F)(F)F", + molecule = "FC(F)F", solute = SoluteData( S = 0.32, B = 0.0, @@ -3687,17 +3685,17 @@ A = 0.06, V = 0.3026, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 187, + index = 186, label = "tetrafluoromethane", - molecule = "C(F)(F)(F)F", + molecule = "FC(F)(F)F", solute = SoluteData( S = -0.23, B = 0.0, @@ -3706,17 +3704,17 @@ A = 0.0, V = 0.3203, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 188, + index = 187, label = "hexafluoroethane", - molecule = "C(C(F)(F)F)(F)(F)F", + molecule = "FC(F)(F)C(F)(F)F", solute = SoluteData( S = -0.4, B = 0.0, @@ -3725,15 +3723,15 @@ A = 0.0, V = 0.4966, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 189, + index = 188, label = "fluoroethene", molecule = "C=CF", solute = SoluteData( @@ -3744,15 +3742,15 @@ A = 0.0, V = 0.3651, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 190, + index = 189, label = "1,1-difluoroethene", molecule = "C=C(F)F", solute = SoluteData( @@ -3763,15 +3761,15 @@ A = 0.0, V = 0.3828, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 191, + index = 190, label = "chloromethane", molecule = "CCl", solute = SoluteData( @@ -3782,17 +3780,17 @@ A = 0.0, V = 0.3719, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 192, + index = 191, label = "dichloromethane", - molecule = "C(Cl)Cl", + molecule = "ClCCl", solute = SoluteData( S = 0.58, B = 0.05, @@ -3801,17 +3799,17 @@ A = 0.12, V = 0.4943, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 193, + index = 192, label = "trichloromethane", - molecule = "C(Cl)(Cl)Cl", + molecule = "ClC(Cl)Cl", solute = SoluteData( S = 0.49, B = 0.04, @@ -3820,17 +3818,17 @@ A = 0.15, V = 0.6167, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 194, + index = 193, label = "tetrachloromethane", - molecule = "C(Cl)(Cl)(Cl)Cl", + molecule = "ClC(Cl)(Cl)Cl", solute = SoluteData( S = 0.38, B = 0.0, @@ -3839,15 +3837,15 @@ A = 0.0, V = 0.7391, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 195, + index = 194, label = "chloroethane", molecule = "CCCl", solute = SoluteData( @@ -3858,15 +3856,15 @@ A = 0.0, V = 0.5128, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 196, + index = 195, label = "1,1-dichloroethane", molecule = "CC(Cl)Cl", solute = SoluteData( @@ -3877,17 +3875,17 @@ A = 0.07, V = 0.6352, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 197, + index = 196, label = "1,2-dichloroethane", - molecule = "C(CCl)Cl", + molecule = "ClCCCl", solute = SoluteData( S = 0.71, B = 0.09, @@ -3896,15 +3894,15 @@ A = 0.09, V = 0.6352, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 198, + index = 197, label = "1,1,1-trichloroethane", molecule = "CC(Cl)(Cl)Cl", solute = SoluteData( @@ -3915,17 +3913,17 @@ A = 0.0, V = 0.7576, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 199, + index = 198, label = "1,1,2-trichloroethane", - molecule = "C(C(Cl)Cl)Cl", + molecule = "ClCC(Cl)Cl", solute = SoluteData( S = 0.68, B = 0.13, @@ -3934,17 +3932,17 @@ A = 0.13, V = 0.7576, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 200, + index = 199, label = "1,1,2,2-tetrachloroethane", - molecule = "C(C(Cl)Cl)(Cl)Cl", + molecule = "ClC(Cl)C(Cl)Cl", solute = SoluteData( S = 0.76, B = 0.12, @@ -3953,17 +3951,17 @@ A = 0.16, V = 0.88, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 201, + index = 200, label = "1,1,1,2-tetrachloroethane", - molecule = "C(C(Cl)(Cl)Cl)Cl", + molecule = "ClCC(Cl)(Cl)Cl", solute = SoluteData( S = 0.63, B = 0.08, @@ -3972,17 +3970,17 @@ A = 0.1, V = 0.88, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 202, + index = 201, label = "pentachloroethane", - molecule = "C(C(Cl)(Cl)Cl)(Cl)Cl", + molecule = "ClC(Cl)C(Cl)(Cl)Cl", solute = SoluteData( S = 0.66, B = 0.06, @@ -3991,17 +3989,17 @@ A = 0.17, V = 1.0024, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 203, + index = 202, label = "hexachloroethane", - molecule = "C(C(Cl)(Cl)Cl)(Cl)(Cl)Cl", + molecule = "ClC(Cl)(Cl)C(Cl)(Cl)Cl", solute = SoluteData( S = 0.68, B = 0.0, @@ -4010,17 +4008,17 @@ A = 0.0, V = 1.1248, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 204, + index = 203, label = "tetrafluoroethene", - molecule = "C(=C(F)F)(F)F", + molecule = "FC(F)=C(F)F", solute = SoluteData( S = -0.21, B = 0.14, @@ -4029,15 +4027,15 @@ A = 0.0, V = 0.4182, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 205, + index = 204, label = "chloroethene", molecule = "C=CCl", solute = SoluteData( @@ -4048,15 +4046,15 @@ A = 0.0, V = 0.4698, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 206, + index = 205, label = "1,1-dichloroethene", molecule = "C=C(Cl)Cl", solute = SoluteData( @@ -4067,17 +4065,17 @@ A = 0.0, V = 0.5922, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 207, + index = 206, label = "trans-1,2,-dichloroethene", - molecule = "C(=C/Cl)\Cl", + molecule = "ClC=CCl", solute = SoluteData( S = 0.41, B = 0.05, @@ -4086,17 +4084,17 @@ A = 0.09, V = 0.5922, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 208, + index = 207, label = "trichloroethene", - molecule = "C(=C(Cl)Cl)Cl", + molecule = "ClC=C(Cl)Cl", solute = SoluteData( S = 0.66, B = 0.01, @@ -4105,17 +4103,17 @@ A = 0.0, V = 0.7146, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 209, + index = 208, label = "tetrachloroethene", - molecule = "C(=C(Cl)Cl)(Cl)Cl", + molecule = "ClC(Cl)=C(Cl)Cl", solute = SoluteData( S = 0.44, B = 0.0, @@ -4124,15 +4122,15 @@ A = 0.0, V = 0.837, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 210, + index = 209, label = "bromomethane", molecule = "CBr", solute = SoluteData( @@ -4143,17 +4141,17 @@ A = 0.0, V = 0.4245, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 211, + index = 210, label = "dibromomethane", - molecule = "C(Br)Br", + molecule = "BrCBr", solute = SoluteData( S = 0.69, B = 0.07, @@ -4162,17 +4160,17 @@ A = 0.11, V = 0.5995, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 212, + index = 211, label = "tribromomethane", - molecule = "C(Br)(Br)Br", + molecule = "BrC(Br)Br", solute = SoluteData( S = 0.68, B = 0.06, @@ -4181,17 +4179,17 @@ A = 0.15, V = 0.7745, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 213, + index = 212, label = "tetrabromomethane", - molecule = "C(Br)(Br)(Br)Br", + molecule = "BrC(Br)(Br)Br", solute = SoluteData( S = 0.94, B = 0.0, @@ -4200,15 +4198,15 @@ A = 0.0, V = 0.9495, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 214, + index = 213, label = "bromoethane", molecule = "CCBr", solute = SoluteData( @@ -4219,15 +4217,15 @@ A = 0.0, V = 0.5654, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 215, + index = 214, label = "1,1-dibromoethane", molecule = "CC(Br)Br", solute = SoluteData( @@ -4238,17 +4236,17 @@ A = 0.1, V = 0.7404, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 216, + index = 215, label = "1,2-dibromoethane", - molecule = "C(CBr)Br", + molecule = "BrCCBr", solute = SoluteData( S = 0.76, B = 0.17, @@ -4257,17 +4255,17 @@ A = 0.1, V = 0.7404, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 217, + index = 216, label = "1,1,2,2-tetrabromoethane", - molecule = "C(C(Br)Br)(Br)Br", + molecule = "BrC(Br)C(Br)Br", solute = SoluteData( S = 0.93, B = 0.24, @@ -4276,15 +4274,15 @@ A = 0.17, V = 1.0904, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 218, + index = 217, label = "bromoethene", molecule = "C=CBr", solute = SoluteData( @@ -4295,17 +4293,17 @@ A = 0.0, V = 0.5224, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 219, + index = 218, label = "trans-1,2-dibromoethene", - molecule = "C(=C/Br)\Br", + molecule = "BrC=CBr", solute = SoluteData( S = 0.53, B = 0.07, @@ -4314,15 +4312,15 @@ A = 0.09, V = 0.6974, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 220, + index = 219, label = "iodomethane", molecule = "CI", solute = SoluteData( @@ -4333,17 +4331,17 @@ A = 0.0, V = 0.5077, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 221, + index = 220, label = "diiodomethane", - molecule = "C(I)I", + molecule = "ICI", solute = SoluteData( S = 0.69, B = 0.17, @@ -4352,17 +4350,17 @@ A = 0.05, V = 0.7659, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 222, + index = 221, label = "triiodomethane", - molecule = "C(I)(I)I", + molecule = "IC(I)I", solute = SoluteData( S = 1.17, B = 0.26, @@ -4371,15 +4369,15 @@ A = 0.09, V = 1.0241, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 223, + index = 222, label = "iodoethane", molecule = "CCI", solute = SoluteData( @@ -4390,17 +4388,17 @@ A = 0.0, V = 0.6486, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 224, + index = 223, label = "fluorochloromethane", - molecule = "C(F)Cl", + molecule = "FCCl", solute = SoluteData( S = 0.61, B = 0.04, @@ -4409,17 +4407,17 @@ A = 0.07, V = 0.3896, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 225, + index = 224, label = "chlorobromomethane", - molecule = "C(Cl)Br", + molecule = "ClCBr", solute = SoluteData( S = 0.8, B = 0.06, @@ -4428,17 +4426,17 @@ A = 0.01, V = 0.5469, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 226, + index = 225, label = "chloroiodomethane", - molecule = "C(Cl)I", + molecule = "ClCI", solute = SoluteData( S = 0.66, B = 0.08, @@ -4447,17 +4445,17 @@ A = 0.13, V = 0.6301, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 227, + index = 226, label = "fluorochlorobromomethane", - molecule = "C(F)(Cl)Br", + molecule = "FC(Cl)Br", solute = SoluteData( S = 0.45, B = 0.07, @@ -4466,17 +4464,17 @@ A = 0.11, V = 0.5646, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 228, + index = 227, label = "fluorodichloromethane", - molecule = "C(F)(Cl)Cl", + molecule = "FC(Cl)Cl", solute = SoluteData( S = 0.39, B = 0.05, @@ -4485,17 +4483,17 @@ A = 0.15, V = 0.512, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 229, + index = 228, label = "difluorochloromethane", - molecule = "C(F)(F)Cl", + molecule = "FC(F)Cl", solute = SoluteData( S = 0.4, B = 0.01, @@ -4504,17 +4502,17 @@ A = 0.09, V = 0.4073, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 230, + index = 229, label = "fluorodibromomethane", - molecule = "C(F)(Br)Br", + molecule = "FC(Br)Br", solute = SoluteData( S = 0.7, B = 0.05, @@ -4523,17 +4521,17 @@ A = 0.15, V = 0.6172, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 231, + index = 230, label = "dichlorobromomethane", - molecule = "C(Cl)(Cl)Br", + molecule = "ClC(Cl)Br", solute = SoluteData( S = 0.69, B = 0.04, @@ -4542,17 +4540,17 @@ A = 0.1, V = 0.6693, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 232, + index = 231, label = "chlorodibromomethane", - molecule = "C(Cl)(Br)Br", + molecule = "ClC(Br)Br", solute = SoluteData( S = 0.68, B = 0.1, @@ -4561,17 +4559,17 @@ A = 0.12, V = 0.7219, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 233, + index = 232, label = "fluorotrichloromethane", - molecule = "C(F)(Cl)(Cl)Cl", + molecule = "FC(Cl)(Cl)Cl", solute = SoluteData( S = 0.23, B = 0.05, @@ -4580,17 +4578,17 @@ A = 0.0, V = 0.6344, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 234, + index = 233, label = "difluorodichloromethane", - molecule = "C(F)(F)(Cl)Cl", + molecule = "FC(F)(Cl)Cl", solute = SoluteData( S = 0.09, B = 0.02, @@ -4599,17 +4597,17 @@ A = 0.0, V = 0.5297, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 235, + index = 234, label = "trifluorochloromethane", - molecule = "C(F)(F)(F)Cl", + molecule = "FC(F)(F)Cl", solute = SoluteData( S = -0.08, B = 0.02, @@ -4618,17 +4616,17 @@ A = 0.0, V = 0.425, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 236, + index = 235, label = "difluorochlorobromomethane", - molecule = "C(F)(F)(Cl)Br", + molecule = "FC(F)(Cl)Br", solute = SoluteData( S = 0.25, B = 0.0, @@ -4637,17 +4635,17 @@ A = 0.0, V = 0.5823, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 237, + index = 236, label = "dibromodifluoromethane", - molecule = "C(F)(F)(Br)Br", + molecule = "FC(F)(Br)Br", solute = SoluteData( S = 0.36, B = 0.0, @@ -4656,17 +4654,17 @@ A = 0.0, V = 0.6349, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 238, + index = 237, label = "trifluorobromomethane", - molecule = "C(F)(F)(F)Br", + molecule = "FC(F)(F)Br", solute = SoluteData( S = -0.02, B = 0.01, @@ -4675,17 +4673,17 @@ A = 0.0, V = 0.4776, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 239, + index = 238, label = "bromotrichloromethane", - molecule = "C(Cl)(Cl)(Cl)Br", + molecule = "ClC(Cl)(Cl)Br", solute = SoluteData( S = 0.46, B = 0.0, @@ -4694,17 +4692,17 @@ A = 0.0, V = 0.7917, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 240, + index = 239, label = "1-fluoro-2-bromoethane", - molecule = "C(CBr)F", + molecule = "FCCBr", solute = SoluteData( S = 0.73, B = 0.14, @@ -4713,17 +4711,17 @@ A = 0.09, V = 0.5831, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 241, + index = 240, label = "1-chloro-2-bromoethane", - molecule = "C(CBr)Cl", + molecule = "ClCCBr", solute = SoluteData( S = 0.7, B = 0.09, @@ -4732,15 +4730,15 @@ A = 0.1, V = 0.6878, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 242, + index = 241, label = "1,1-difluoro-1-chloroethane", molecule = "CC(F)(F)Cl", solute = SoluteData( @@ -4751,17 +4749,17 @@ A = 0.0, V = 0.5482, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 243, + index = 242, label = "1,1-difluoro-2-chloroethane", - molecule = "C(C(F)F)Cl", + molecule = "FC(F)CCl", solute = SoluteData( S = 0.87, B = 0.04, @@ -4770,15 +4768,15 @@ A = 0.09, V = 0.5482, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 244, + index = 243, label = "1-fluoro-1,1-dichloroethane", molecule = "CC(F)(Cl)Cl", solute = SoluteData( @@ -4789,15 +4787,15 @@ A = 0.0, V = 0.6529, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 245, + index = 244, label = "1,2-difluoro-1,1,2-trichloroethane", molecule = "FC(Cl)C(F)(Cl)Cl", solute = SoluteData( @@ -4808,15 +4806,15 @@ A = 0.09, V = 0.793, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 246, + index = 245, label = "1,1-difluoro-1-bromo-2-chloroethane", molecule = "FC(F)(Br)CCl", solute = SoluteData( @@ -4827,17 +4825,17 @@ A = 0.0, V = 0.7232, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 247, + index = 246, label = "1,1-difluoro-1-chloro-2-bromoethane", - molecule = "C(C(F)(F)Cl)Br", + molecule = "FC(F)(Cl)CBr", solute = SoluteData( S = 0.5, B = 0.06, @@ -4846,17 +4844,17 @@ A = 0.0, V = 0.7232, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 248, + index = 247, label = "1,2-difluoro-1,2-dichloroethane", - molecule = "C(C(F)Cl)(F)Cl", + molecule = "FC(Cl)C(F)Cl", solute = SoluteData( S = 0.65, B = 0.08, @@ -4865,17 +4863,17 @@ A = 0.18, V = 0.6706, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 249, + index = 248, label = "1,1-difluoro-1,2-dichloroethane", - molecule = "C(C(F)(F)Cl)Cl", + molecule = "FC(F)(Cl)CCl", solute = SoluteData( S = 0.48, B = 0.05, @@ -4884,17 +4882,17 @@ A = 0.0, V = 0.6706, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 250, + index = 249, label = "1,1,1-trifluoro-2-chloroethane", - molecule = "C(C(F)(F)F)Cl", + molecule = "FC(F)(F)CCl", solute = SoluteData( S = 0.41, B = 0.06, @@ -4903,17 +4901,17 @@ A = 0.07, V = 0.5659, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 251, + index = 250, label = "1,1,2-trifluoro-1-chloroethane", - molecule = "C(C(F)(F)Cl)F", + molecule = "FCC(F)(F)Cl", solute = SoluteData( S = 0.35, B = 0.08, @@ -4922,17 +4920,17 @@ A = 0.06, V = 0.5659, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 252, + index = 251, label = "1,1,1-trifluoro-2,2-dibromoethane", - molecule = "C(C(F)(F)F)(Br)Br", + molecule = "FC(F)(F)C(Br)Br", solute = SoluteData( S = 0.56, B = 0.04, @@ -4941,17 +4939,17 @@ A = 0.12, V = 0.7935, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 253, + index = 252, label = "1,1,1-trifluoro-2,2-dichloroethane", - molecule = "C(C(F)(F)F)(Cl)Cl", + molecule = "FC(F)(F)C(Cl)Cl", solute = SoluteData( S = 0.24, B = 0.03, @@ -4960,17 +4958,17 @@ A = 0.13, V = 0.6883, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 254, + index = 253, label = "1,1,2-trifluoro-1,2-dichloroethane", - molecule = "C(C(F)(F)Cl)(F)Cl", + molecule = "FC(Cl)C(F)(F)Cl", solute = SoluteData( S = 0.37, B = 0.03, @@ -4979,17 +4977,17 @@ A = 0.09, V = 0.6883, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 255, + index = 254, label = "1,1,2-trifluoro-1,2-dibromoethane", - molecule = "C(C(F)(F)Br)(F)Br", + molecule = "FC(Br)C(F)(F)Br", solute = SoluteData( S = 0.54, B = 0.04, @@ -4998,17 +4996,17 @@ A = 0.07, V = 0.7935, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 256, + index = 255, label = "1,1,1-trifluoro-2-chloro-2-bromoethane", - molecule = "C(C(F)(F)F)(Cl)Br", + molecule = "FC(F)(F)C(Cl)Br", solute = SoluteData( S = 0.39, B = 0.05, @@ -5017,17 +5015,17 @@ A = 0.13, V = 0.7409, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 257, + index = 256, label = "1,1,1,2-tetrafluoro-2-bromoethane", - molecule = "C(C(F)(F)F)(F)Br", + molecule = "FC(Br)C(F)(F)F", solute = SoluteData( S = 0.3, B = 0.04, @@ -5036,17 +5034,17 @@ A = 0.09, V = 0.636, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 258, + index = 257, label = "1,1,2,2-tetrafluoro-1-bromoethane", - molecule = "C(C(F)(F)Br)(F)F", + molecule = "FC(F)C(F)(F)Br", solute = SoluteData( S = 0.3, B = 0.04, @@ -5055,15 +5053,15 @@ A = 0.09, V = 0.636, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 259, + index = 258, label = "1,1,1,2-tetrafluoro-2-chloroethane", molecule = "FC(Cl)C(F)(F)F", solute = SoluteData( @@ -5074,17 +5072,17 @@ A = 0.06, V = 0.5836, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 260, + index = 259, label = "1,1-difluoro-1,2,2-trichloroethane", - molecule = "C(C(F)(F)Cl)(Cl)Cl", + molecule = "FC(F)(Cl)C(Cl)Cl", solute = SoluteData( S = 0.38, B = 0.02, @@ -5093,17 +5091,17 @@ A = 0.09, V = 0.793, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 261, + index = 260, label = "1,1,2-trifluoro-1-bromo-2-chloroethane", - molecule = "C(C(F)(F)Br)(F)Cl", + molecule = "FC(Cl)C(F)(F)Br", solute = SoluteData( S = 0.37, B = 0.04, @@ -5112,15 +5110,15 @@ A = 0.07, V = 0.7409, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 262, + index = 261, label = "1,1,2-trifluoro-1-chloro-2-bromoethane", molecule = "FC(Br)C(F)(F)Cl", solute = SoluteData( @@ -5131,15 +5129,15 @@ A = 0.07, V = 0.7409, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 263, + index = 262, label = "1,1-difluoro-1,2-dichloro-2-bromoethane", molecule = "FC(F)(Cl)C(Cl)Br", solute = SoluteData( @@ -5150,17 +5148,17 @@ A = 0.09, V = 0.8456, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 264, + index = 263, label = "1,1,1-trifluorotrichloroethane", - molecule = "C(C(Cl)(Cl)Cl)(F)(F)F", + molecule = "FC(F)(F)C(Cl)(Cl)Cl", solute = SoluteData( S = -0.12, B = 0.09, @@ -5169,17 +5167,17 @@ A = 0.0, V = 0.8107, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 265, + index = 264, label = "1,1,2-trifluorotrichloroethane", - molecule = "C(C(F)(Cl)Cl)(F)(F)Cl", + molecule = "FC(F)(Cl)C(F)(Cl)Cl", solute = SoluteData( S = 0.14, B = 0.02, @@ -5188,17 +5186,17 @@ A = 0.0, V = 0.8107, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 266, + index = 265, label = "1,1-difluorotetrachloroethane", - molecule = "C(C(Cl)(Cl)Cl)(F)(F)Cl", + molecule = "FC(F)(Cl)C(Cl)(Cl)Cl", solute = SoluteData( S = 0.61, B = 0.04, @@ -5207,17 +5205,17 @@ A = 0.07, V = 0.3896, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 267, + index = 266, label = "1,2-difluorotetrachloroethane", - molecule = "C(C(F)(Cl)Cl)(F)(Cl)Cl", + molecule = "FC(Cl)(Cl)C(F)(Cl)Cl", solute = SoluteData( S = 0.33, B = 0.03, @@ -5226,17 +5224,17 @@ A = 0.0, V = 0.9154, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 268, + index = 267, label = "1,2-dichlorotetrafluoroethane", - molecule = "C(C(F)(F)Cl)(F)(F)Cl", + molecule = "FC(F)(Cl)C(F)(F)Cl", solute = SoluteData( S = 0.02, B = 0.01, @@ -5245,17 +5243,17 @@ A = 0.0, V = 0.706, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 269, + index = 268, label = "1,2-dibromotetrafluoroethane", - molecule = "C(C(F)(F)Br)(F)(F)Br", + molecule = "FC(F)(Br)C(F)(F)Br", solute = SoluteData( S = 0.1, B = 0.0, @@ -5264,17 +5262,17 @@ A = 0.0, V = 0.8112, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 270, + index = 269, label = "1,1,1,2-tetrafluoro-2-chloro-2-bromoethane", - molecule = "C(C(F)(Cl)Br)(F)(F)F", + molecule = "FC(F)(F)C(F)(Cl)Br", solute = SoluteData( S = 0.21, B = 0.0, @@ -5283,17 +5281,17 @@ A = 0.0, V = 0.7586, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 271, + index = 270, label = "chloropentafluoroethane", - molecule = "C(C(F)(F)Cl)(F)(F)F", + molecule = "FC(F)(F)C(F)(F)Cl", solute = SoluteData( S = -0.18, B = 0.03, @@ -5302,17 +5300,17 @@ A = 0.0, V = 0.6013, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 272, + index = 271, label = "bromopentafluoroethane", - molecule = "C(C(F)(F)Br)(F)(F)F", + molecule = "FC(F)(F)C(F)(F)Br", solute = SoluteData( S = -0.2, B = 0.04, @@ -5321,17 +5319,17 @@ A = 0.0, V = 0.6539, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 273, + index = 272, label = "chlorotrifluoroethene", - molecule = "C(=C(F)Cl)(F)F", + molecule = "FC(F)=C(F)Cl", solute = SoluteData( S = 0.12, B = 0.07, @@ -5340,17 +5338,17 @@ A = 0.0, V = 0.5229, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 274, + index = 273, label = "bromotrifluoroethene", - molecule = "C(=C(F)Br)(F)F", + molecule = "FC(F)=C(F)Br", solute = SoluteData( S = 0.36, B = 0.05, @@ -5359,17 +5357,17 @@ A = 0.0, V = 0.5755, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 275, + index = 274, label = "1,1,-difluoro-2-chloroethene", - molecule = "C(=C(F)F)Cl", + molecule = "FC(F)=CCl", solute = SoluteData( S = 0.3, B = 0.04, @@ -5378,15 +5376,15 @@ A = 0.02, V = 0.5052, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 276, + index = 275, label = "dimethyl ether", molecule = "COC", solute = SoluteData( @@ -5397,15 +5395,15 @@ A = 0.0, V = 0.4491, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 277, + index = 276, label = "ethylene oxide", molecule = "C1CO1", solute = SoluteData( @@ -5416,15 +5414,15 @@ A = 0.02, V = 0.3405, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 278, + index = 277, label = "chloromethyl methyl ether", molecule = "COCCl", solute = SoluteData( @@ -5435,15 +5433,15 @@ A = 0.0, V = 0.5715, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 279, + index = 278, label = "ketene", molecule = "C=C=O", solute = SoluteData( @@ -5454,17 +5452,17 @@ A = 0.0, V = 0.3631, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 280, + index = 279, label = "trichloroethanal", - molecule = "C(=O)C(Cl)(Cl)Cl", + molecule = "O=CC(Cl)(Cl)Cl", solute = SoluteData( S = 0.9, B = 0.21, @@ -5473,15 +5471,15 @@ A = 0.0, V = 0.7733, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 281, + index = 280, label = "acetonitrile", molecule = "CC#N", solute = SoluteData( @@ -5492,17 +5490,17 @@ A = 0.07, V = 0.4042, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 282, + index = 281, label = "chloroacetonitrile", - molecule = "C(C#N)Cl", + molecule = "ClCC#N", solute = SoluteData( S = 0.99, B = 0.24, @@ -5511,17 +5509,17 @@ A = 0.13, V = 0.5266, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 283, + index = 282, label = "dichloroacetonitrile", - molecule = "ClC(Cl)C#N", + molecule = "ClC(C#N)Cl", solute = SoluteData( S = 0.96, B = 0.17, @@ -5530,17 +5528,17 @@ A = 0.2, V = 0.649, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 284, + index = 283, label = "trichloroacetonitrile", - molecule = "C(#N)C(Cl)(Cl)Cl", + molecule = "N#CC(Cl)(Cl)Cl", solute = SoluteData( S = 1.2, B = 0.0, @@ -5549,17 +5547,17 @@ A = 0.0, V = 0.7714, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 285, + index = 284, label = "dibromoacetonitrile", - molecule = "BrC(Br)C#N", + molecule = "BrC(C#N)Br", solute = SoluteData( S = 1.24, B = 0.26, @@ -5568,17 +5566,17 @@ A = 0.25, V = 0.7542, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 286, + index = 285, label = "bromochloroacetonitrile", - molecule = "C(#N)C(Cl)Br", + molecule = "ClC(C#N)Br", solute = SoluteData( S = 1.1, B = 0.21, @@ -5587,17 +5585,17 @@ A = 0.22, V = 0.7016, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 287, + index = 286, label = "methylisocyanide", - molecule = "C[N+]#[C-]", + molecule = "[C-]#[N+]C", solute = SoluteData( S = 0.43, B = 0.09, @@ -5606,15 +5604,15 @@ A = 0.0, V = 0.4042, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 288, + index = 287, label = "ammonia", molecule = "N", solute = SoluteData( @@ -5625,15 +5623,15 @@ A = 0.16, V = 0.2084, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 289, + index = 288, label = "methylamine", molecule = "CN", solute = SoluteData( @@ -5644,15 +5642,15 @@ A = 0.16, V = 0.3493, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 290, + index = 289, label = "ethylamine", molecule = "CCN", solute = SoluteData( @@ -5663,15 +5661,15 @@ A = 0.16, V = 0.4902, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 291, + index = 290, label = "dimethylamine", molecule = "CNC", solute = SoluteData( @@ -5682,17 +5680,17 @@ A = 0.08, V = 0.4902, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 292, + index = 291, label = "aziridine", - molecule = "C1CN1", + molecule = "N1CC1", solute = SoluteData( S = 0.92, B = 0.44, @@ -5701,17 +5699,17 @@ A = 0.17, V = 0.3816, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 293, + index = 292, label = "cyanamide", - molecule = "C(#N)N", + molecule = "NC#N", solute = SoluteData( S = 1.36, B = 0.32, @@ -5720,17 +5718,17 @@ A = 0.26, V = 0.3631, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 294, + index = 293, label = "formamide", - molecule = "C(=O)N", + molecule = "NC=O", solute = SoluteData( S = 1.31, B = 0.57, @@ -5739,17 +5737,17 @@ A = 0.64, V = 0.365, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 295, + index = 294, label = "formic acid", - molecule = "C(=O)O", + molecule = "O=CO", solute = SoluteData( S = 0.75, B = 0.33, @@ -5758,17 +5756,17 @@ A = 0.76, V = 0.3239, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 296, + index = 295, label = "chloroacetoyl chloride", - molecule = "C(C(=O)Cl)Cl", + molecule = "O=C(Cl)CCl", solute = SoluteData( S = 0.93, B = 0.33, @@ -5777,17 +5775,17 @@ A = 0.0, V = 0.6509, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 297, + index = 296, label = "2,2,2-trifluoroethanol", - molecule = "C(C(F)(F)F)O", + molecule = "OCC(F)(F)F", solute = SoluteData( S = 0.6, B = 0.25, @@ -5796,17 +5794,17 @@ A = 0.57, V = 0.5022, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 298, + index = 297, label = "2-chloroethanol", - molecule = "C(CCl)O", + molecule = "OCCCl", solute = SoluteData( S = 0.77, B = 0.49, @@ -5815,17 +5813,17 @@ A = 0.39, V = 0.5715, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 299, + index = 298, label = "2,2,2-trichloroethanol", - molecule = "C(C(Cl)(Cl)Cl)O", + molecule = "OCC(Cl)(Cl)Cl", solute = SoluteData( S = 1.02, B = 0.3, @@ -5834,17 +5832,17 @@ A = 0.4, V = 0.8163, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 300, + index = 299, label = "2-bromoethanol", - molecule = "C(CBr)O", + molecule = "OCCBr", solute = SoluteData( S = 0.86, B = 0.49, @@ -5853,15 +5851,15 @@ A = 0.38, V = 0.6241, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 301, + index = 300, label = "sulfur hexafluoride", molecule = "FS(F)(F)(F)(F)F", solute = SoluteData( @@ -5872,17 +5870,17 @@ A = 0.0, V = 0.4643, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 302, + index = 301, label = "carbon disulphide", - molecule = "C(=S)=S", + molecule = "S=C=S", solute = SoluteData( S = 0.26, B = 0.03, @@ -5891,15 +5889,15 @@ A = 0.0, V = 0.4905, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 303, + index = 302, label = "hydrogen sulfide", molecule = "S", solute = SoluteData( @@ -5910,15 +5908,15 @@ A = 0.1, V = 0.2721, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 304, + index = 303, label = "methylthiol", molecule = "CS", solute = SoluteData( @@ -5929,15 +5927,15 @@ A = 0.0, V = 0.413, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 305, + index = 304, label = "ethylthiol", molecule = "CCS", solute = SoluteData( @@ -5948,17 +5946,17 @@ A = 0.0, V = 0.5539, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 306, + index = 305, label = "vinylthiol", - molecule = "C=CS", + molecule = "SC=C", solute = SoluteData( S = 0.51, B = 0.27, @@ -5967,15 +5965,15 @@ A = 0.0, V = 0.5109, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 307, + index = 306, label = "trichloromethylmercaptan", molecule = "SC(Cl)(Cl)Cl", solute = SoluteData( @@ -5986,15 +5984,15 @@ A = 0.0, V = 0.7802, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 308, + index = 307, label = "dimethyl sulfide", molecule = "CSC", solute = SoluteData( @@ -6005,17 +6003,17 @@ A = 0.0, V = 0.5539, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 309, + index = 308, label = "ethylene sulfide", - molecule = "C1CS1", + molecule = "S1CC1", solute = SoluteData( S = 0.54, B = 0.38, @@ -6024,15 +6022,15 @@ A = 0.0, V = 0.4453, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 310, + index = 309, label = "benzene", molecule = "C1=CC=CC=C1", solute = SoluteData( @@ -6043,10 +6041,3789 @@ A = 0.0, V = 0.7164, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) +entry( + index = 310, + label = "[Li]", + molecule = "[Li]", + solute = SoluteData( + S = 0.2378728688343419, + B = 0.04166649317280261, + E = -0.32160628768588617, + L = -0.6625844710100646, + A = 0.11146170902236835, + V = 0.2223, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 846.5493072256846 J/mol +""", +) + +entry( + index = 311, + label = "C[CH2]", + molecule = "C[CH2]", + solute = SoluteData( + S = 0.029886644448947394, + B = 0.035238174949951614, + E = -0.02409805305165871, + L = 0.2915363334930743, + A = 0.04718053948818579, + V = 0.36890000000000006, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 275.2109543075044 J/mol +""", +) + +entry( + index = 312, + label = "[CH3]", + molecule = "[CH3]", + solute = SoluteData( + S = 0.017707270532096222, + B = -0.051626958653394645, + E = 0.015961604756635304, + L = -0.41966184971462545, + A = 0.09900549201220424, + V = 0.22800000000000004, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 289.25649324347114 J/mol +""", +) + +entry( + index = 313, + label = "[H]", + molecule = "[H]", + solute = SoluteData( + S = 0.009917209321176406, + B = 0.010062547253891637, + E = 0.035007023087017176, + L = -0.9403020244919961, + A = 0.10767178381468873, + V = 0.08710000000000001, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 1224.937438036041 J/mol +""", +) + +entry( + index = 314, + label = "[Li]O", + molecule = "[Li]O", + solute = SoluteData( + S = -0.07650718291044735, + B = 3.2133715369887055, + E = 1.8691021366848775, + L = 7.636667557151115, + A = 2.8849326408799243, + V = 0.3025, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 5761.213941561311 J/mol +""", +) + +entry( + index = 315, + label = "[Li]OCC", + molecule = "[Li]OCC", + solute = SoluteData( + S = 2.337651348350603, + B = 2.365620366463586, + E = 0.5382918852485151, + L = 9.852389372870665, + A = 0.7736523023713682, + V = 0.5843, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 1154.6895316309879 J/mol +""", +) + +entry( + index = 316, + label = "[Li]N", + molecule = "[Li]N", + solute = SoluteData( + S = 0.03358471448814186, + B = 4.0360710854430195, + E = 1.564456257074107, + L = 11.402883939237517, + A = 1.6347054341387597, + V = 0.3436, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 11947.961627455905 J/mol +""", +) + +entry( + index = 317, + label = "[Li]NCC", + molecule = "[Li]NCC", + solute = SoluteData( + S = 1.6304999624974792, + B = 2.4847124802571767, + E = 1.0717114024025025, + L = 10.581354083822534, + A = 0.7921732876888157, + V = 0.6254, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 1925.6363490550166 J/mol +""", +) + +entry( + index = 318, + label = "[Li]N(C)C", + molecule = "[Li]N(C)C", + solute = SoluteData( + S = 2.5628239052124573, + B = 0.8129998042337674, + E = 5.027479777663435, + L = 10.688530437849836, + A = 1.1608672681839645, + V = 0.6254, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 3854.4292307632704 J/mol +""", +) + +entry( + index = 319, + label = "CCN(C)[Li]", + molecule = "CCN(C)[Li]", + solute = SoluteData( + S = 2.2322720327170735, + B = 0.6217799911632743, + E = 3.763989771400043, + L = 8.731108825242021, + A = 1.4519756412198472, + V = 0.7663000000000002, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 1125.149588794787 J/mol +""", +) + +entry( + index = 320, + label = "COC", + molecule = "COC", + solute = SoluteData( + S = 1.234275084903342, + B = 4.918829596186765, + E = -14.161395495322376, + L = 0.6798676637243137, + A = -2.263544855419802, + V = 0.44910000000000005, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 2144.7276101817033 J/mol +""", +) + +entry( + index = 321, + label = "CCOC", + molecule = "CCOC", + solute = SoluteData( + S = 0.2677585080335532, + B = 0.3879113744556529, + E = -0.09070194297809595, + L = 1.2684953782744677, + A = 0.06805279383007247, + V = 0.5900000000000001, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 194.86967402554728 J/mol +""", +) + +entry( + index = 322, + label = "CNCC", + molecule = "CNCC", + solute = SoluteData( + S = 0.0274969691447589, + B = 0.8605448355615797, + E = -0.49446157204224, + L = 1.1366124287606367, + A = 0.29273797652394246, + V = 0.6311000000000001, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 6419.536250057268 J/mol +""", +) + +entry( + index = 323, + label = "O", + molecule = "O", + solute = SoluteData( + S = 0.4918840142587866, + B = 0.3715392443528396, + E = 0.2276028900314657, + L = 0.32185701305814246, + A = 0.7586770128958757, + V = 0.16730000000000003, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 690.7656073418842 J/mol +""", +) + +entry( + index = 324, + label = "N", + molecule = "N", + solute = SoluteData( + S = 0.020255996099974145, + B = 0.7316329305863835, + E = -0.609746938850165, + L = -0.14081062038641443, + A = 0.45771293121816825, + V = 0.20840000000000003, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 765.8554103726054 J/mol +""", +) + +entry( + index = 325, + label = "CCO", + molecule = "CCO", + solute = SoluteData( + S = 0.4143499332883971, + B = 0.5273005669421865, + E = 0.6996440748670156, + L = 2.2417871286947397, + A = 0.30530206790500974, + V = 0.44910000000000005, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 1417.2587701112275 J/mol +""", +) + +entry( + index = 326, + label = "CCN", + molecule = "CCN", + solute = SoluteData( + S = -0.08232082758953203, + B = 0.7367488867194483, + E = -0.3817079399007379, + L = 1.0323356597769704, + A = 0.4030875349990615, + V = 0.4902, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 732.2196459313031 J/mol +""", +) + +entry( + index = 327, + label = "[LiH]", + molecule = "[LiH]", + solute = SoluteData( + S = 3.0354290212304944, + B = 2.5811942997996247, + E = 1.2667830451167807, + L = 11.126565773264446, + A = 0.939842213429438, + V = 0.2438, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 2732.7208613352977 J/mol +""", +) + +entry( + index = 328, + label = "C=C", + molecule = "C=C", + solute = SoluteData( + S = 0.10276422586412912, + B = -0.0037750288704687675, + E = 0.2740658572064522, + L = 0.4643649524480337, + A = 0.055384264554492295, + V = 0.34740000000000004, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 252.09377538380627 J/mol +""", +) + +entry( + index = 329, + label = "C=O", + molecule = "C=O", + solute = SoluteData( + S = 0.592452944129597, + B = 0.20646273505395457, + E = 0.03185347630918699, + L = 0.508631715454551, + A = 0.10627186859539195, + V = 0.2652, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 223.7375802956106 J/mol +""", +) + +entry( + index = 330, + label = "C=N", + molecule = "C=N", + solute = SoluteData( + S = -0.9494593034548461, + B = 3.9296217306910415, + E = -12.84346055742084, + L = -2.0560995298151603, + A = -0.5340962476643873, + V = 0.3063, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 3422.938825857465 J/mol +""", +) + +entry( + index = 331, + label = "[Li]OO[Li]", + molecule = "[Li]OO[Li]", + solute = SoluteData( + S = 0.25947973200098445, + B = 6.085313646339911, + E = 3.11077688871717, + L = 13.95119047342487, + A = 2.0163428757634, + V = 0.4964, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 15736.41689329623 J/mol +""", +) + +entry( + index = 332, + label = "[Li]O[O]", + molecule = "[Li]O[O]", + solute = SoluteData( + S = 2.648898051404627, + B = 2.0611016585686293, + E = 0.3716966098882074, + L = 8.757506953665128, + A = 0.8642554784866198, + V = 0.3397, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 5547.208825774742 J/mol +""", +) + +entry( + index = 333, + label = "O=C1OCCOC(=O)O1", + molecule = "O=C1OCCOC(=O)O1", + solute = SoluteData( + S = 1.7351832307494854, + B = 0.6566907191797258, + E = 0.7781174470373672, + L = 5.658079561711316, + A = 0.0026275046974988943, + V = 0.7711000000000005, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 881.8190829791696 J/mol +""", +) + +entry( + index = 334, + label = "[Li]O[Li]", + molecule = "[Li]O[Li]", + solute = SoluteData( + S = -2.992432983582197, + B = 3.59727067538993, + E = -6.914285421141515, + L = -6.490169782164169, + A = 10.019702059792623, + V = 0.4377, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 6747.9387909328225 J/mol +""", +) + +entry( + index = 335, + label = "[Li]OCCCCC=O", + molecule = "[Li]OCCCCC=O", + solute = SoluteData( + S = 2.9098948030312197, + B = 2.5284013396238736, + E = 1.816992211646855, + L = 13.340640337881041, + A = 0.5672282274189542, + V = 1.0227000000000006, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 2356.869627132027 J/mol +""", +) + +entry( + index = 336, + label = "[Li]O[CH]O", + molecule = "[Li]O[CH]O", + solute = SoluteData( + S = 2.001305974145483, + B = 2.599638438340198, + E = 1.3618531242605452, + L = 10.027738480028379, + A = 0.980635379859469, + V = 0.4806, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 1804.2715068353687 J/mol +""", +) + +entry( + index = 337, + label = "[Li]OCCCC=O", + molecule = "[Li]OCCCC=O", + solute = SoluteData( + S = 1.068248237359625, + B = 4.20149189004237, + E = -1.0315100014313567, + L = 5.882180084740846, + A = 1.1870629901894332, + V = 0.8818000000000004, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 3945.3056396818647 J/mol +""", +) + +entry( + index = 338, + label = "[Li]OC(=O)OCCO", + molecule = "[Li]OC(=O)OCCO", + solute = SoluteData( + S = 2.9895167021010325, + B = 2.510771537159226, + E = 1.2410238308916064, + L = 11.1644030150115, + A = 0.737759914780522, + V = 0.8583000000000004, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 1422.7401934413053 J/mol +""", +) + +entry( + index = 339, + label = "[Li]OCC(C)O[C]=O", + molecule = "[Li]OCC(C)O[C]=O", + solute = SoluteData( + S = 0.8904428550376621, + B = 2.9356587603667053, + E = 1.9732323946109147, + L = 11.672231153748003, + A = 0.919894721534209, + V = 0.9190000000000004, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 2517.6222640596384 J/mol +""", +) + +entry( + index = 340, + label = "[Li]OC=CO[C]=O", + molecule = "[Li]OC=CO[C]=O", + solute = SoluteData( + S = 2.107617862475565, + B = 2.0115485757491856, + E = 1.323713266334835, + L = 10.35660760697232, + A = 0.6779965298322976, + V = 0.7350999999999999, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 1422.677700906106 J/mol +""", +) + +entry( + index = 341, + label = "[Li]OC(=O)OC([CH2])C", + molecule = "[Li]OC(=O)OC([CH2])C", + solute = SoluteData( + S = 2.6144185436147693, + B = 2.1758157119432244, + E = 1.3676768610802124, + L = 11.121928076966878, + A = 0.5586828518912743, + V = 0.9190000000000006, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 1499.170707588487 J/mol +""", +) + +entry( + index = 342, + label = "[Li]OC(F)[CH]F", + molecule = "[Li]OC(F)[CH]F", + solute = SoluteData( + S = 0.8477657607038828, + B = 2.9508556231666976, + E = 0.13313089283818844, + L = 7.164099159898419, + A = 1.0296929623767623, + V = 0.5980000000000001, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 3574.219755760116 J/mol +""", +) + +entry( + index = 343, + label = "[Li]NCCCC[CH2]", + molecule = "[Li]NCCCC[CH2]", + solute = SoluteData( + S = 1.4659110848650656, + B = 2.6763793062808694, + E = -0.6861120647721041, + L = 8.768498045897053, + A = 1.1301974536940653, + V = 1.0266000000000006, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 1726.6343371414637 J/mol +""", +) + +entry( + index = 344, + label = "[CH2]CCCCCN[Li]", + molecule = "[CH2]CCCCCN[Li]", + solute = SoluteData( + S = 1.7119474064547946, + B = -0.2538643530022745, + E = 9.095242960897616, + L = 10.847020237915746, + A = 2.463222932786715, + V = 1.1675000000000009, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 2746.928295895225 J/mol +""", +) + +entry( + index = 345, + label = "[Li][O]", + molecule = "[Li][O]", + solute = SoluteData( + S = 1.3072352725795395, + B = 4.671218147045485, + E = 0.45152866978419126, + L = 13.304395493821115, + A = 1.76959460038948, + V = 0.281, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 11884.509855602739 J/mol +""", +) + +entry( + index = 346, + label = "[Li]C", + molecule = "[Li]C", + solute = SoluteData( + S = 2.866905965462038, + B = 1.4686187386994407, + E = 1.1147425057761697, + L = 9.563573834914054, + A = 0.6357563053906814, + V = 0.3847, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 1488.1864853913735 J/mol +""", +) + +entry( + index = 347, + label = "[Li]Cl", + molecule = "[Li]Cl", + solute = SoluteData( + S = 3.6320229063155955, + B = 2.255944809041672, + E = 0.25059677516870366, + L = 11.745851681146823, + A = 1.1099786183972729, + V = 0.36619999999999997, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 4969.011336486932 J/mol +""", +) + +entry( + index = 348, + label = "C1CO1", + molecule = "C1CO1", + solute = SoluteData( + S = 0.4835632501968204, + B = 0.2777511438597002, + E = -0.05294229866850979, + L = 0.8661417239435127, + A = 0.08126037852416867, + V = 0.3405, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 133.34498503282876 J/mol +""", +) + +entry( + index = 349, + label = "N1CC1", + molecule = "N1CC1", + solute = SoluteData( + S = 0.3922747060803342, + B = 0.7128316452790046, + E = 0.027317956454610704, + L = 1.3074449309550356, + A = 0.18718798638953074, + V = 0.38160000000000005, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 360.1201664190635 J/mol +""", +) + +entry( + index = 350, + label = "O=C1CCCCC1", + molecule = "O=C1CCCCC1", + solute = SoluteData( + S = 2.064783607868261, + B = 2.998563244467485, + E = -0.8623849671969026, + L = 1.0911329388786923, + A = -0.27865606125761405, + V = 0.8611000000000004, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 4528.191235901193 J/mol +""", +) + +entry( + index = 351, + label = "O=C1CC1", + molecule = "O=C1CC1", + solute = SoluteData( + S = 0.7166643421010391, + B = 0.2782205370253287, + E = 0.4216865358183927, + L = 2.0142347094941533, + A = 0.08013855368420916, + V = 0.4384, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 198.50374621231458 J/mol +""", +) + +entry( + index = 352, + label = "[Li]O[C]1CC1", + molecule = "[Li]O[C]1CC1", + solute = SoluteData( + S = 2.0745189431568534, + B = 2.517781165016488, + E = 1.6054825460751392, + L = 10.738243238445285, + A = 0.6586723885466735, + V = 0.5951000000000001, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 1742.8842404976288 J/mol +""", +) + +entry( + index = 353, + label = "O=C1OCCO1", + molecule = "O=C1OCCO1", + solute = SoluteData( + S = 1.4414625885068424, + B = 0.6087409669170928, + E = 0.48747282563214217, + L = 3.801651320535991, + A = 0.1314404766215532, + V = 0.5558000000000001, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 792.6877315698252 J/mol +""", +) + +entry( + index = 354, + label = "[Li]O[C]1CCCCC1", + molecule = "[Li]O[C]1CCCCC1", + solute = SoluteData( + S = 2.923608288572171, + B = 2.0260500024723442, + E = 2.062723749236654, + L = 12.931631073485853, + A = 0.6419141141209543, + V = 1.0178000000000005, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 1866.330993202906 J/mol +""", +) + +entry( + index = 355, + label = "[Li]O[C]1OCCO1", + molecule = "[Li]O[C]1OCCO1", + solute = SoluteData( + S = 2.5222736804295325, + B = 2.3591470766364004, + E = 1.695347013169669, + L = 10.45859744533131, + A = 0.8023869552960974, + V = 0.7125000000000002, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 1617.776094934204 J/mol +""", +) + +entry( + index = 356, + label = "[Li]OC1CCCO1", + molecule = "[Li]OC1CCCO1", + solute = SoluteData( + S = 1.1532165806630683, + B = 2.8210489899914353, + E = 0.6639643163745594, + L = 9.802057028081464, + A = 0.887218285384589, + V = 0.8162000000000004, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 2335.939034133507 J/mol +""", +) + +entry( + index = 357, + label = "[Li]OC1CCCCO1", + molecule = "[Li]OC1CCCCO1", + solute = SoluteData( + S = 0.902863386057042, + B = 2.8466755686221323, + E = 0.45865375607698977, + L = 10.206814531084676, + A = 1.0543721206105747, + V = 0.9571000000000006, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 2581.015841806696 J/mol +""", +) + +entry( + index = 358, + label = "[Li]OC1CCO1", + molecule = "[Li]OC1CCO1", + solute = SoluteData( + S = 1.3980849556776456, + B = 2.5440469049798846, + E = 0.3998583573849202, + L = 8.583064848797475, + A = 0.8495016291417852, + V = 0.6753, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 1768.2107934171386 J/mol +""", +) + +entry( + index = 359, + label = "[Li]OCCC=O", + molecule = "[Li]OCCC=O", + solute = SoluteData( + S = 1.014878268355191, + B = 3.6275988208429886, + E = -0.4063792966361973, + L = 6.454272731011828, + A = 0.9890497492071662, + V = 0.7409000000000003, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 1958.622181298166 J/mol +""", +) + +entry( + index = 360, + label = "[Li]OC1CO1", + molecule = "[Li]OC1CO1", + solute = SoluteData( + S = 0.5225027347087636, + B = -0.9203414194983078, + E = -1.8144868103788314, + L = -1.0252446786162943, + A = 3.9847153690540327, + V = 0.5344000000000001, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 6811.03817737812 J/mol +""", +) + +entry( + index = 361, + label = "[Li]OCC=O", + molecule = "[Li]OCC=O", + solute = SoluteData( + S = 0.7540150549430052, + B = 2.7497910016249767, + E = 0.24890856720120993, + L = 8.004509327589668, + A = 1.076178159370936, + V = 0.6000000000000001, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 2598.8410402041477 J/mol +""", +) + +entry( + index = 362, + label = "[Li]OC(=O)OC", + molecule = "[Li]OC(=O)OC", + solute = SoluteData( + S = 2.5992878444368666, + B = 2.2633268809026323, + E = 1.0893081462521486, + L = 10.139705050375953, + A = 0.5811144944660381, + V = 0.6587000000000001, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 1529.4092651626129 J/mol +""", +) + +entry( + index = 363, + label = "[Li][CH2]", + molecule = "[Li][CH2]", + solute = SoluteData( + S = 2.860676230034827, + B = 1.9716505384997265, + E = 1.4471008315937206, + L = 10.689277964688735, + A = 0.448444368680379, + V = 0.3632, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 7478.715767885991 J/mol +""", +) + +entry( + index = 364, + label = "[Li][CH]C", + molecule = "[Li][CH]C", + solute = SoluteData( + S = 2.4119825385371043, + B = 1.839226956215431, + E = 1.0830149665925648, + L = 9.677685887906001, + A = 0.6442957082444887, + V = 0.5041, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 1543.494733950569 J/mol +""", +) + +entry( + index = 365, + label = "[Li]N=[CH]", + molecule = "[Li]N=[CH]", + solute = SoluteData( + S = 2.722578288765497, + B = 2.487064588921215, + E = 1.0804636568955917, + L = 11.558918090051518, + A = 0.942542591780421, + V = 0.4200000000000001, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 2263.634495488247 J/mol +""", +) + +entry( + index = 366, + label = "[Li][S]", + molecule = "[Li][S]", + solute = SoluteData( + S = 3.875890637194302, + B = 2.4287749092850457, + E = 2.105090110380423, + L = 14.176539042000286, + A = 0.5293290230474348, + V = 0.3858, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 2323.479076601207 J/mol +""", +) + +entry( + index = 367, + label = "[Li][N]C", + molecule = "[Li][N]C", + solute = SoluteData( + S = 2.3920573621589605, + B = 3.0719333176470442, + E = 0.2108116243882895, + L = 8.291395469021031, + A = 0.7499500535384193, + V = 0.463, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 1778.4581243535522 J/mol +""", +) + +entry( + index = 368, + label = "[Li]OC=C", + molecule = "[Li]OC=C", + solute = SoluteData( + S = 3.5002798933349277, + B = 1.6600509136908135, + E = 3.336798091048406, + L = 12.358559812544254, + A = 0.8841020176800717, + V = 0.5413, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 2033.6071741416345 J/mol +""", +) + +entry( + index = 369, + label = "[Li]N[Li]", + molecule = "[Li]N[Li]", + solute = SoluteData( + S = -2.136918580522525, + B = 6.881743516376007, + E = -3.776089160414479, + L = 10.19742565756351, + A = 4.186100992735474, + V = 0.4788, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 10373.935899173728 J/mol +""", +) + +entry( + index = 370, + label = "[Li]N([Li])[Li]", + molecule = "[Li]N([Li])[Li]", + solute = SoluteData( + S = -4.029108809850675, + B = 4.183015311789379, + E = -1.5545812189038561, + L = -2.9616069608620204, + A = 9.155964945277958, + V = 0.6140000000000001, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 17825.699661946306 J/mol +""", +) + +entry( + index = 371, + label = "[Li]S[Li]", + molecule = "[Li]S[Li]", + solute = SoluteData( + S = 2.8981277748953493, + B = 5.272495111333712, + E = 1.0148656348778085, + L = 17.769376469326097, + A = 2.336322090438336, + V = 0.5425, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 14074.624412572062 J/mol +""", +) + +entry( + index = 372, + label = "[Li][N][Li]", + molecule = "[Li][N][Li]", + solute = SoluteData( + S = -3.4037326222808613, + B = 5.643374662333283, + E = -4.489566986879308, + L = 2.1903567406229207, + A = 4.311877594026288, + V = 0.45730000000000004, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 10328.611066654714 J/mol +""", +) + +entry( + index = 373, + label = "[Li+]", + molecule = "[Li+]", + solute = SoluteData( + S = 11.052408872784397, + B = 9.02300621905227, + E = 7.743844443729307, + L = 56.2448951191034, + A = 0.9962390689356239, + V = 0.2223, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 7438.656080524757 J/mol +""", +) + +entry( + index = 374, + label = "[Li]O[CH]OC", + molecule = "[Li]O[CH]OC", + solute = SoluteData( + S = 2.140831568085474, + B = 1.8861797079386964, + E = 3.404711409356652, + L = 9.228759277932506, + A = 1.1427361447338729, + V = 0.6215, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 1588.9549457850856 J/mol +""", +) + +entry( + index = 375, + label = "[Li]OCCC[CH2]", + molecule = "[Li]OCCC[CH2]", + solute = SoluteData( + S = 2.4391709783513305, + B = 2.0951946947960005, + E = 1.6823365420893253, + L = 11.649265801254344, + A = 0.6446532507528827, + V = 0.8446000000000004, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 1874.4812343067877 J/mol +""", +) + +entry( + index = 376, + label = "[Li]S", + molecule = "[Li]S", + solute = SoluteData( + S = 3.8489293310741153, + B = 2.3743850471130497, + E = 2.613823346050125, + L = 14.138010900638012, + A = 0.6768056827937391, + V = 0.4073, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 2364.4878644823566 J/mol +""", +) + +entry( + index = 377, + label = "[Li]O[C]1CCCC1", + molecule = "[Li]O[C]1CCCC1", + solute = SoluteData( + S = 2.8914017983324043, + B = 1.2403602696745935, + E = 3.194599659401805, + L = 10.994910882530403, + A = 0.8755457672151208, + V = 0.8769000000000002, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 1695.5397159638671 J/mol +""", +) + +entry( + index = 378, + label = "[Li]O[C]1CCC1", + molecule = "[Li]O[C]1CCC1", + solute = SoluteData( + S = 3.1072999082953534, + B = 1.4578462331810353, + E = 3.104940886116582, + L = 11.797603999394541, + A = 0.82822473535439, + V = 0.7360000000000002, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 1707.8490919801459 J/mol +""", +) + +entry( + index = 379, + label = "[Li]N[C]1CCC1", + molecule = "[Li]N[C]1CCC1", + solute = SoluteData( + S = 1.3996033521486548, + B = 1.9467865217265095, + E = 0.3895282563295533, + L = 7.809010081868531, + A = 0.8858751897795136, + V = 0.7771000000000003, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 1763.5139810965288 J/mol +""", +) + +entry( + index = 380, + label = "[Li]N[C]1CC1", + molecule = "[Li]N[C]1CC1", + solute = SoluteData( + S = 1.4306042794260265, + B = 2.217544681106471, + E = 0.016478977995086106, + L = 7.960730008017691, + A = 0.9794684783200032, + V = 0.6362000000000001, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 1882.3339060590101 J/mol +""", +) + +entry( + index = 381, + label = "[Li]O[C]1OC(F)C(F)O1", + molecule = "[Li]O[C]1OC(F)C(F)O1", + solute = SoluteData( + S = 3.0734089243390894, + B = 1.256661777211119, + E = 3.1291981740652135, + L = 11.167881065069086, + A = 0.66428571433597, + V = 0.7477000000000004, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 1752.5103882751587 J/mol +""", +) + +entry( + index = 382, + label = "[Li]O[C]1OC=CO1", + molecule = "[Li]O[C]1OC=CO1", + solute = SoluteData( + S = 2.937529150585057, + B = 2.279403842306333, + E = 1.4318616892553382, + L = 11.364323929231194, + A = 0.5795217506082829, + V = 0.6695000000000002, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 1653.9657058387363 J/mol +""", +) + +entry( + index = 383, + label = "[Li]O[C]1OCC(C)O1", + molecule = "[Li]O[C]1OCC(C)O1", + solute = SoluteData( + S = 2.2781217625637113, + B = 1.9793458325324735, + E = 1.083084994569977, + L = 11.657856754808053, + A = 0.7038546154648809, + V = 0.8534000000000003, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 1974.8837690790238 J/mol +""", +) + +entry( + index = 384, + label = "[Li]O[C]1OCC(F)O1", + molecule = "[Li]O[C]1OCC(F)O1", + solute = SoluteData( + S = 2.4173643961636784, + B = 0.8356599885102011, + E = 3.2122989543741487, + L = 8.573124403082344, + A = 0.823760394267584, + V = 0.7301000000000002, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 675.646551174844 J/mol +""", +) + +entry( + index = 385, + label = "[Li]OC(=O)O[Li]", + molecule = "[Li]OC(=O)O[Li]", + solute = SoluteData( + S = 2.7127488747299897, + B = 1.7961223571992184, + E = 10.090171918117568, + L = 14.432939434238024, + A = 3.2755967099040024, + V = 0.653, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 4900.3742843270475 J/mol +""", +) + +entry( + index = 386, + label = "[Li]OC(=O)OC=[CH]", + molecule = "[Li]OC(=O)OC=[CH]", + solute = SoluteData( + S = 2.986782778399644, + B = 1.810379470056665, + E = 1.7822192167837114, + L = 11.19591967895117, + A = 0.5307043845107587, + V = 0.7350999999999999, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 1612.9187243887168 J/mol +""", +) + +entry( + index = 387, + label = "[Li]OC([CH2])C", + molecule = "[Li]OC([CH2])C", + solute = SoluteData( + S = 2.474361072729989, + B = 0.9913735035140631, + E = 4.395119864014037, + L = 9.902812117490502, + A = 1.3514025026021406, + V = 0.7037, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 1348.14961500153 J/mol +""", +) + +entry( + index = 388, + label = "[Li]OC=[CH]", + molecule = "[Li]OC=[CH]", + solute = SoluteData( + S = 1.7906147322401729, + B = 1.4851625452588395, + E = 0.866349317000478, + L = 6.882457866615697, + A = 0.7420405465868842, + V = 0.5198, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 1366.5752005604725 J/mol +""", +) + +entry( + index = 389, + label = "[Li]OC(F)C(F)O[C]=O", + molecule = "[Li]OC(F)C(F)O[C]=O", + solute = SoluteData( + S = 2.58270803120634, + B = 1.6321581750688223, + E = 1.4055065397174242, + L = 10.17564543487215, + A = 0.41683870056104727, + V = 0.8133000000000001, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 1470.948987689809 J/mol +""", +) + +entry( + index = 390, + label = "O=[C]OC(F)C=O", + molecule = "O=[C]OC(F)C=O", + solute = SoluteData( + S = 0.9009465721341539, + B = 0.16581135219002424, + E = 0.6040424758283026, + L = 3.1017679271380247, + A = 0.06992065311334689, + V = 0.6175, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 467.87858951903075 J/mol +""", +) + +entry( + index = 391, + label = "[Li]OCC(F)O[C]=O", + molecule = "[Li]OCC(F)O[C]=O", + solute = SoluteData( + S = 3.1470503741480083, + B = 2.557731704003467, + E = 0.8295542441544631, + L = 11.743063302940426, + A = 0.6019987453208994, + V = 0.7957000000000002, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 1909.548724646434 J/mol +""", +) + +entry( + index = 392, + label = "[Li]OC(C)CO[C]=O", + molecule = "[Li]OC(C)CO[C]=O", + solute = SoluteData( + S = 3.1691543249659886, + B = 1.420269442042431, + E = 3.2296132858263977, + L = 12.538526832458762, + A = 0.775533650824097, + V = 0.9190000000000004, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 1850.6825065110665 J/mol +""", +) + +entry( + index = 393, + label = "[Li]OC(=O)OC[CH]C", + molecule = "[Li]OC(=O)OC[CH]C", + solute = SoluteData( + S = 2.566563489308274, + B = 2.33369783084355, + E = 1.3148083243911273, + L = 11.212039963058182, + A = 0.5584167069522801, + V = 0.9190000000000006, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 1517.5557793128646 J/mol +""", +) + +entry( + index = 394, + label = "[Li]OC(=O)OC[CH]F", + molecule = "[Li]OC(=O)OC[CH]F", + solute = SoluteData( + S = 2.714563343186099, + B = 2.1636391629168883, + E = 1.38878019946819, + L = 11.076751410993522, + A = 0.5276750087096621, + V = 0.7957000000000002, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 2677.3986447794455 J/mol +""", +) + +entry( + index = 395, + label = "[Li]OC(=O)OC(F)[CH]F", + molecule = "[Li]OC(=O)OC(F)[CH]F", + solute = SoluteData( + S = 3.058946686945917, + B = 1.791206779121666, + E = 1.574510523289389, + L = 11.288641115172705, + A = 0.4872431967241869, + V = 0.8133000000000004, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 1796.719042792082 J/mol +""", +) + +entry( + index = 396, + label = "[Li]OC(=O)OC([CH2])F", + molecule = "[Li]OC(=O)OC([CH2])F", + solute = SoluteData( + S = 2.8053798857366523, + B = 2.339792668935524, + E = 0.8081323702211205, + L = 11.817980555339798, + A = 0.39192264017381195, + V = 0.7957000000000002, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 2177.320320555762 J/mol +""", +) + +entry( + index = 397, + label = "[Li]OC[CH]C", + molecule = "[Li]OC[CH]C", + solute = SoluteData( + S = 2.6020609104322285, + B = 2.091577375952577, + E = 1.6166223942186484, + L = 11.02891059032292, + A = 0.6479662043204204, + V = 0.7037, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 1876.7580965533498 J/mol +""", +) + +entry( + index = 398, + label = "[Li]OC[CH]F", + molecule = "[Li]OC[CH]F", + solute = SoluteData( + S = 0.8213903488046076, + B = 3.004274488987045, + E = 0.38684244116756095, + L = 9.55232774952177, + A = 1.1652844526755926, + V = 0.5804, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 2885.636594382007 J/mol +""", +) + +entry( + index = 399, + label = "[Li]OC([CH2])F", + molecule = "[Li]OC([CH2])F", + solute = SoluteData( + S = 0.3366684965169991, + B = 2.8697536667510146, + E = -0.3998544108431914, + L = 6.903976432650292, + A = 1.3303491981110924, + V = 0.5804, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 2725.1295161891144 J/mol +""", +) + +entry( + index = 400, + label = "[Li]OC(F)CO[C]=O", + molecule = "[Li]OC(F)CO[C]=O", + solute = SoluteData( + S = 2.688942896676623, + B = 1.2399627500274106, + E = 1.510542394596901, + L = 9.255031444963384, + A = 0.40087733905875705, + V = 0.7957000000000002, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 1434.6812764843457 J/mol +""", +) + +entry( + index = 401, + label = "[Li]OCC[CH2]", + molecule = "[Li]OCC[CH2]", + solute = SoluteData( + S = 2.339582641397045, + B = 2.2106618103698694, + E = 1.2892175619956403, + L = 10.901321964560115, + A = 0.6800756324350851, + V = 0.7037, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 3926.5664001170994 J/mol +""", +) + +entry( + index = 402, + label = "[Li]OCCCC[CH2]", + molecule = "[Li]OCCCC[CH2]", + solute = SoluteData( + S = 0.5495371418308331, + B = 2.639032926116214, + E = 1.289567479001724, + L = 9.76434917580289, + A = 1.0116846080036028, + V = 0.9855000000000004, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 3102.1841388311627 J/mol +""", +) + +entry( + index = 403, + label = "[Li]OCCCCC[CH2]", + molecule = "[Li]OCCCCC[CH2]", + solute = SoluteData( + S = 2.277497474454718, + B = 2.3013029411458903, + E = 0.9932230969283211, + L = 12.314644654681468, + A = 0.7030076130628222, + V = 1.1264000000000007, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 1547.3660042562685 J/mol +""", +) + +entry( + index = 404, + label = "[Li]NCC[CH2]", + molecule = "[Li]NCC[CH2]", + solute = SoluteData( + S = 0.876168670899076, + B = 1.8244647268846619, + E = 0.2999985317513791, + L = 7.009113997136004, + A = 0.8152350036890865, + V = 0.7448000000000001, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 2074.7441136711905 J/mol +""", +) + +entry( + index = 405, + label = "[Li]NCCC[CH2]", + molecule = "[Li]NCCC[CH2]", + solute = SoluteData( + S = 0.876437612879451, + B = 0.41110344161225726, + E = 2.614245636386794, + L = 4.92419006705967, + A = 1.8454044531508376, + V = 0.8857000000000005, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 2342.2892582144814 J/mol +""", +) + +entry( + index = 406, + label = "[Li]O[S](=O)(C)C", + molecule = "[Li]O[S](=O)(C)C", + solute = SoluteData( + S = 1.6189395897910512, + B = 1.7919684527552995, + E = 0.8418857268574612, + L = 7.180576451533989, + A = 0.42907636029122964, + V = 0.8280000000000001, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 988.2498882629342 J/mol +""", +) + +entry( + index = 407, + label = "[Li]OC=O", + molecule = "[Li]OC=O", + solute = SoluteData( + S = 2.600238722956337, + B = 2.17115813736515, + E = 1.071519896120783, + L = 9.680739508615757, + A = 0.5321426984766591, + V = 0.45910000000000006, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 1503.8612392319003 J/mol +""", +) + +entry( + index = 408, + label = "[Li]OC1OCCO1", + molecule = "[Li]OC1OCCO1", + solute = SoluteData( + S = 1.9734603863813256, + B = 2.946295385579161, + E = 0.9464546443282932, + L = 10.732663762099804, + A = 0.7948846613616398, + V = 0.7340000000000003, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 2026.5145786532623 J/mol +""", +) + +entry( + index = 409, + label = "C", + molecule = "C", + solute = SoluteData( + S = -0.022273171582020787, + B = -0.02029050356506003, + E = -0.08377201577571983, + L = -0.422516048894072, + A = 0.10887426637614764, + V = 0.24950000000000003, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 4689.699795146863 J/mol +""", +) + +entry( + index = 410, + label = "CF", + molecule = "CF", + solute = SoluteData( + S = 0.298946811001192, + B = 0.061510974852123555, + E = -0.18391762961131686, + L = 0.022054685596656347, + A = 0.09297922959345033, + V = 0.2671, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 179.42050439551653 J/mol +""", +) + +entry( + index = 411, + label = "CCl", + molecule = "CCl", + solute = SoluteData( + S = 0.43862992492758446, + B = 0.0996129819432517, + E = -0.0315252911986376, + L = 0.9053527284595844, + A = 0.08538138624581276, + V = 0.37189999999999995, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 181.12632448440593 J/mol +""", +) + +entry( + index = 412, + label = "O=C=O", + molecule = "O=C=O", + solute = SoluteData( + S = 0.18710601859454523, + B = -0.024527638906556418, + E = 0.15620605363472448, + L = 0.3359362211862756, + A = 0.10544801294455522, + V = 0.2809, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 270.7342364979162 J/mol +""", +) + +entry( + index = 413, + label = "[Li]OCO", + molecule = "[Li]OCO", + solute = SoluteData( + S = 1.1348522149580005, + B = 2.8314957510946264, + E = 0.042582483985622026, + L = 8.444017891707274, + A = 1.3515446311982453, + V = 0.5021, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 2493.6642777457128 J/mol +""", +) + +entry( + index = 414, + label = "[CH2]CCS(=O)(=O)C", + molecule = "[CH2]CCS(=O)(=O)C", + solute = SoluteData( + S = 1.6567473534908763, + B = 1.0380386748146124, + E = 0.926643142428632, + L = 4.953733579104824, + A = -0.06753999042135296, + V = 0.9316000000000002, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 1815.932613448308 J/mol +""", +) + +entry( + index = 415, + label = "[Li]OS(=O)(=C)C", + molecule = "[Li]OS(=O)(=C)C", + solute = SoluteData( + S = 2.654454073465979, + B = 1.9443213921286695, + E = 1.7270337972184244, + L = 10.058031807632858, + A = 0.56024530621003, + V = 0.8065000000000001, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 1413.8716382877265 J/mol +""", +) + +entry( + index = 416, + label = "[CH2]CCC=O", + molecule = "[CH2]CCC=O", + solute = SoluteData( + S = 0.657997340477045, + B = 0.3752051495183913, + E = 0.20487640597542744, + L = 2.3644482718825857, + A = 0.02373396578947598, + V = 0.6664000000000001, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 137.59185550321067 J/mol +""", +) + +entry( + index = 417, + label = "C=COCC", + molecule = "C=COCC", + solute = SoluteData( + S = 0.37502421823595655, + B = 0.19029478748373274, + E = 0.16526190569425742, + L = 1.928542161816494, + A = 0.0228018059363895, + V = 0.6879000000000002, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 101.933301400903 J/mol +""", +) + +entry( + index = 418, + label = "CCOC(=O)OCC", + molecule = "CCOC(=O)OCC", + solute = SoluteData( + S = 0.7250221791290908, + B = 0.4230165791039153, + E = 0.4526622890011669, + L = 3.50302463988054, + A = 0.0036217450180100917, + V = 0.9462000000000006, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 195.85269952789312 J/mol +""", +) + +entry( + index = 419, + label = "[Li]OCO[Li]", + molecule = "[Li]OCO[Li]", + solute = SoluteData( + S = 2.4834912218478147, + B = 8.794355803831435, + E = 2.6330166970275113, + L = 14.457428944449767, + A = 1.3415958906903693, + V = 0.6373000000000001, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 4374.801931714737 J/mol +""", +) + +entry( + index = 420, + label = "[Li]OC([O])=O", + molecule = "[Li]OC([O])=O", + solute = SoluteData( + S = 3.840078717400686, + B = 1.1704621762379464, + E = 3.8888183539207857, + L = 12.30464187875246, + A = 0.707459745001288, + V = 0.4963, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 2215.3862115331976 J/mol +""", +) + +entry( + index = 421, + label = "[Li]OC", + molecule = "[Li]OC", + solute = SoluteData( + S = 2.304202264139489, + B = 2.2632566432026393, + E = 1.183437100963014, + L = 9.900044907361304, + A = 0.7316962771012547, + V = 0.4434, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 1864.5411742329293 J/mol +""", +) + +entry( + index = 422, + label = "[Li]NC", + molecule = "[Li]NC", + solute = SoluteData( + S = 1.6658697122366326, + B = 2.5107924360020593, + E = 0.28536493267411844, + L = 9.358434657854046, + A = 1.0960166945237055, + V = 0.48450000000000004, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 2335.385458338196 J/mol +""", +) + +entry( + index = 423, + label = "CNC", + molecule = "CNC", + solute = SoluteData( + S = -0.055195996607795256, + B = 0.6481885747991178, + E = -0.9733192266085086, + L = 0.3883455035939101, + A = 0.40268230534594934, + V = 0.4902, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 396.0031268099676 J/mol +""", +) + +entry( + index = 424, + label = "CO", + molecule = "CO", + solute = SoluteData( + S = 0.49457416393270354, + B = 0.32298183003008735, + E = 0.39992645377965363, + L = 0.9967110845902462, + A = 0.46561335980834107, + V = 0.30820000000000003, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 469.6089538317632 J/mol +""", +) + +entry( + index = 425, + label = "CN", + molecule = "CN", + solute = SoluteData( + S = -0.031201046872730193, + B = 0.7268284238132948, + E = -1.151540568167841, + L = -0.11458145415244005, + A = 0.4967489028215609, + V = 0.3493, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 811.3706176779143 J/mol +""", +) + +entry( + index = 426, + label = "[Li]CC", + molecule = "[Li]CC", + solute = SoluteData( + S = 3.0941019963526637, + B = 0.8999079562576, + E = 2.573727169760902, + L = 10.322484677780816, + A = 0.5584950923955905, + V = 0.5256000000000001, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 1871.764694430902 J/mol +""", +) + +entry( + index = 427, + label = "[Li]OC[CH2]", + molecule = "[Li]OC[CH2]", + solute = SoluteData( + S = 2.665329295071941, + B = 2.230852901869935, + E = 1.5847625002898673, + L = 11.434741319369573, + A = 0.4827658746338709, + V = 0.5628, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 4592.807071031406 J/mol +""", +) + +entry( + index = 428, + label = "[Li]OC(=O)OCCOC(=O)O[Li]", + molecule = "[Li]OC(=O)OCCOC(=O)O[Li]", + solute = SoluteData( + S = 3.5931814095551986, + B = 2.3918806823925687, + E = 2.388506044445367, + L = 12.795484720851041, + A = 0.653682105726839, + V = 1.2088000000000003, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 1996.8260608697303 J/mol +""", +) + +entry( + index = 429, + label = "[Li]OCCO[C]=O", + molecule = "[Li]OCCO[C]=O", + solute = SoluteData( + S = 3.08585791796471, + B = 1.7160752795103986, + E = 2.84923847779363, + L = 12.592910863706974, + A = 0.7497245368017824, + V = 0.7781000000000003, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 1891.0525119253166 J/mol +""", +) + +entry( + index = 430, + label = "[Li][NH]", + molecule = "[Li][NH]", + solute = SoluteData( + S = 0.4908064721796692, + B = 3.7691371222619887, + E = -0.13251084617208522, + L = 9.733659066795882, + A = 1.6897332470145883, + V = 0.3221, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 4127.405057868225 J/mol +""", +) + +entry( + index = 431, + label = "[Li]OCF", + molecule = "[Li]OCF", + solute = SoluteData( + S = 1.7134819994574333, + B = 2.3952902110532563, + E = 0.9522362882755837, + L = 7.784273500016691, + A = 0.6713373451275273, + V = 0.4610000000000001, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 2000.6193898551735 J/mol +""", +) + +entry( + index = 432, + label = "[Li]F", + molecule = "[Li]F", + solute = SoluteData( + S = 0.9263368865446874, + B = 4.998333477521378, + E = 0.004833099356647455, + L = 12.139183396969829, + A = 1.7582512136811719, + V = 0.2614, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 5712.553232543548 J/mol +""", +) + +entry( + index = 433, + label = "[Li]OCCl", + molecule = "[Li]OCCl", + solute = SoluteData( + S = 2.6996787492742444, + B = 0.9516190703988542, + E = 2.4393173431642716, + L = 8.861564620634063, + A = 0.5198793193117214, + V = 0.5658, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 1425.7947129716952 J/mol +""", +) + +entry( + index = 434, + label = "[Li]O[CH2]", + molecule = "[Li]O[CH2]", + solute = SoluteData( + S = 1.8308492553553852, + B = 2.485215055820431, + E = 0.6891236182978417, + L = 8.927752299288967, + A = 0.9850647207869556, + V = 0.4219, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 2020.2331200330404 J/mol +""", +) + +entry( + index = 435, + label = "[Li]N[CH2]", + molecule = "[Li]N[CH2]", + solute = SoluteData( + S = 1.141114566007296, + B = 2.349959753946475, + E = -0.8707342915955593, + L = 6.2876771399966085, + A = 1.2769924773716825, + V = 0.463, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 2174.0738857672663 J/mol +""", +) + +entry( + index = 436, + label = "[Li]NC[CH2]", + molecule = "[Li]NC[CH2]", + solute = SoluteData( + S = 1.2803114534379803, + B = 1.1919655225553636, + E = 4.643694251723627, + L = 9.304392339596696, + A = 1.1718416105518168, + V = 0.6039, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 3039.0797324349082 J/mol +""", +) + +entry( + index = 437, + label = "[Li]OC(=O)OC[CH2]", + molecule = "[Li]OC(=O)OC[CH2]", + solute = SoluteData( + S = 2.589540067455046, + B = 1.9685232447106633, + E = 1.8435450522586994, + L = 10.36329987807694, + A = 0.7597681417760411, + V = 0.7781000000000003, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 1566.4078076199085 J/mol +""", +) + +entry( + index = 438, + label = "[Li]O[C](OC)OC", + molecule = "[Li]O[C](OC)OC", + solute = SoluteData( + S = 2.4196921192558447, + B = 2.5115538694734503, + E = 0.9759440163332417, + L = 8.712264187775068, + A = 0.9297262728588639, + V = 0.8211000000000004, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 9363.4540737332 J/mol +""", +) + +entry( + index = 439, + label = "[CH2]CO", + molecule = "[CH2]CO", + solute = SoluteData( + S = 0.5015557418739555, + B = 0.3670658803053081, + E = 0.08204155371490521, + L = 1.3143294699057182, + A = 0.3398283877749812, + V = 0.42760000000000004, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 323.5829169621791 J/mol +""", +) + +entry( + index = 440, + label = "[Li]OO", + molecule = "[Li]OO", + solute = SoluteData( + S = 1.0890885327566928, + B = 2.220477091727068, + E = 2.8855363620588586, + L = 8.186856137979111, + A = 2.4946402837380584, + V = 0.36119999999999997, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 3568.8207356703847 J/mol +""", +) + +entry( + index = 441, + label = "O=C1O[CH]C(F)O1", + molecule = "O=C1OC(F)[CH]O1", + solute = SoluteData( + S = 0.9344145893213571, + B = 0.247623024547937, + E = 0.7362532956173921, + L = 3.267239075882746, + A = 0.0640835949200346, + V = 0.5519000000000002, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 458.58006346007124 J/mol +""", +) + +entry( + index = 442, + label = "O=C1O[C](F)C(F)O1", + molecule = "O=C1O[C](F)C(F)O1", + solute = SoluteData( + S = 0.7655251840604846, + B = 0.1101364231969707, + E = 0.48907772098055147, + L = 2.6877948102593137, + A = 0.07996832416474363, + V = 0.5695000000000002, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 363.1742659556204 J/mol +""", +) + +entry( + index = 443, + label = "[CH2]OC(=O)OC", + molecule = "O=C(OC)O[CH2]", + solute = SoluteData( + S = 0.6070331164714177, + B = 0.22660763205977227, + E = 0.32609262906807057, + L = 2.2655467978691646, + A = 0.03436290833230774, + V = 0.6428999999999999, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 159.07778592074789 J/mol +""", +) + +entry( + index = 444, + label = "CC#N", + molecule = "CC#N", + solute = SoluteData( + S = 0.9208351564613124, + B = 0.4350580464677394, + E = 0.2900111501581211, + L = 2.134473367509988, + A = 0.09146615143401224, + V = 0.4042, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 338.24106930860614 J/mol +""", +) + +entry( + index = 445, + label = "[CH2]C#N", + molecule = "[CH2]C#N", + solute = SoluteData( + S = 0.7226294628586785, + B = 0.275263364146514, + E = 0.36098612048535306, + L = 1.6565672899562982, + A = 0.08638404095819292, + V = 0.38270000000000004, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 327.26695136535136 J/mol +""", +) + +entry( + index = 446, + label = "[Li]N=[C]C", + molecule = "[Li]N=[C]C", + solute = SoluteData( + S = 1.4513173966915625, + B = -0.27835764694942744, + E = -1.2673127438243226, + L = -2.6006955393353177, + A = 0.7770304835469325, + V = 0.5609000000000001, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 2241.244088637031 J/mol +""", +) + +entry( + index = 447, + label = "[Li]N=CC", + molecule = "[Li]N=CC", + solute = SoluteData( + S = 2.3911832766581886, + B = 1.0992931819767824, + E = 5.293383956077945, + L = 10.95579513481804, + A = 1.180528540913622, + V = 0.5824, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 1736.8183201862364 J/mol +""", +) + +entry( + index = 448, + label = "[Li]N=C", + molecule = "[Li]N=C", + solute = SoluteData( + S = 2.4252244262290703, + B = 1.9065820586546751, + E = 1.3360802721467124, + L = 9.310291553059947, + A = 1.0115361254972879, + V = 0.44150000000000006, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 1758.8412270840297 J/mol +""", +) + +entry( + index = 449, + label = "COCCOC", + molecule = "COCCOC", + solute = SoluteData( + S = 0.6922832073165028, + B = 0.6043092756084932, + E = 0.37153850418665363, + L = 2.5907705659920097, + A = -0.024079786061062106, + V = 0.7896000000000004, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 209.3206888575568 J/mol +""", +) diff --git a/input/solvation/libraries/solvent.py b/input/solvation/libraries/solvent.py index f720f489cc..8980f3bbf2 100644 --- a/input/solvation/libraries/solvent.py +++ b/input/solvation/libraries/solvent.py @@ -4,9 +4,9 @@ name = "Solvent Descriptors" shortDesc = u"" longDesc = u""" -Most of the Abraham (s_g, b_g, e_g, l_g, a_g, c_g) and Mintz solvent parameters (s_h, b_h, e_h, l_h, a_h, c_h) -are fitted by Yunsie Chung and Pierre Walker using experimental solute parameter, solvation free energy, -and solvation enthalpy data (manuscript in preparation). Abraham solvent parameters are used for solvation +Most of the Abraham (s_g, b_g, e_g, l_g, a_g, c_g) and Mintz solvent parameters (s_h, b_h, e_h, l_h, a_h, c_h) +are fitted by Yunsie Chung and Pierre Walker using experimental solute parameter, solvation free energy, +and solvation enthalpy data (manuscript in preparation). Abraham solvent parameters are used for solvation free energy (dGsolv) calculations, and Mintz solvent parameters are used for solvation enthalpy (dHsolv) calculations. The majority of the viscosity parameters (A, B, C, D, E) are obtained from: @@ -14,7 +14,7 @@ Springer, The Netherlands: Dordrecht. The rest of the viscosity parameters are found from the DIPPR. -'alpha' and 'beta' are the SOLUTE parameters A and B that can be potentially used for intrinsic rate correction +'alpha' and 'beta' are the SOLUTE parameters A and B that can be potentially used for intrinsic rate correction in H-abstraction rxns. But these parameters are currently not used in RMG. 'eps' is the dielectric constant of a solvent. It is currently not used in RMG. @@ -22,7 +22,7 @@ 'name_in_coolprop' represents the solvent's name used in the external package CoolProp. CoolProp is used for fluid property calculation. If the solvent is not available in CoolProp, 'name_in_coolprop' is set to None. -'dataCount' stores the information on the number of data used to fit the Abraham and Mintz solvent parameters and +'dataCount' stores the information on the number of data used to fit the Abraham and Mintz solvent parameters and their associated solvation free energy and solvation enthalpy mean absolute error (MAE). Reference legend: @@ -63,6 +63,8 @@ beta = 0.38, # Dielectric constant eps = 80.4, + #index of refraction + n = 1.333, # Name of the solvent used in the external fluid property calculation package, CoolProp. name_in_coolprop = "water", ), @@ -75,7 +77,7 @@ dHsolvMAE = (1.04,'kcal/mol'), ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham and Mintz parameters: fitted by Chung et al. (manuscript in preparation) Viscosity parameters (A, B, C, D, E): the DIPPR @@ -107,6 +109,7 @@ alpha = 0.328, beta = 0.45, eps = 10.3, + n = 1.4205, name_in_coolprop = None, ), dataCount = DataCountSolvent( @@ -116,7 +119,7 @@ dHsolvMAE = (0.5,'kcal/mol'), ), shortDesc = u""" """, - longDesc = + longDesc = u""" alpha = 0.328, #primary alcohols beta = 0.45, #primary alcohols, @@ -150,6 +153,7 @@ alpha = 0, beta = 0.14, eps = 2.3, + n = 1.5011, name_in_coolprop = "benzene", ), dataCount = DataCountSolvent( @@ -159,7 +163,7 @@ dHsolvMAE = (0.35,'kcal/mol'), ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham and Mintz parameters: fitted by Chung et al. (manuscript in preparation) Viscosity parameters (A, B, C, D, E): the DIPPR @@ -191,6 +195,7 @@ alpha = 0, beta = 0, eps = 2.0, + n = 1.42662, name_in_coolprop = "CycloHexane", ), dataCount = DataCountSolvent( @@ -200,7 +205,7 @@ dHsolvMAE = (0.31,'kcal/mol'), ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham and Mintz parameters: fitted by Chung et al. (manuscript in preparation) Viscosity parameters (A, B, C, D, E): the DIPPR @@ -232,6 +237,7 @@ alpha = 0, beta = 0.45, eps = 3.1, + n = 1.3992, name_in_coolprop = None, ), dataCount = DataCountSolvent( @@ -241,7 +247,7 @@ dHsolvMAE = (0.27,'kcal/mol'), ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham and Mintz parameters: fitted by Chung et al. (manuscript in preparation) Viscosity parameters (A, B, C, D, E): the DIPPR @@ -273,6 +279,7 @@ alpha = 0, beta = 0, eps = 2.0, + n = 1.3944, name_in_coolprop = "Octane", ), dataCount = DataCountSolvent( @@ -282,7 +289,7 @@ dHsolvMAE = (0.29,'kcal/mol'), ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham and Mintz parameters: fitted by Chung et al. (manuscript in preparation) Viscosity parameters (A, B, C, D, E): the DIPPR @@ -314,6 +321,7 @@ alpha = 0.37, beta = 0.48, eps = 17.8, + n = 1.3993, name_in_coolprop = None, ), dataCount = DataCountSolvent( @@ -323,7 +331,7 @@ dHsolvMAE = (0.47,'kcal/mol'), ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham and Mintz parameters: fitted by Chung et al. (manuscript in preparation) Viscosity parameters (A, B, C, D, E): the DIPPR @@ -355,6 +363,7 @@ alpha = 0, beta = 0.05, eps = 2.23, + n = 1.4601, name_in_coolprop = None, ), dataCount = DataCountSolvent( @@ -364,7 +373,7 @@ dHsolvMAE = (0.37,'kcal/mol'), ), shortDesc = u""" """, - longDesc = + longDesc = u""" beta = 0.05, # Note 24 in Snelgrove et al. 2001 Abraham and Mintz parameters: fitted by Chung et al. (manuscript in preparation) @@ -397,6 +406,7 @@ alpha = 0.15, beta = 0.02, eps = 4.8, + n = 1.4476, name_in_coolprop = None, ), dataCount = DataCountSolvent( @@ -406,7 +416,7 @@ dHsolvMAE = (0.39,'kcal/mol'), ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham and Mintz parameters: fitted by Chung et al. (manuscript in preparation) Viscosity parameters (A, B, C, D, E): the DIPPR @@ -438,6 +448,7 @@ alpha = 0, beta = 0, eps = 2.0, + n = 1.4102, name_in_coolprop = "decane", ), dataCount = DataCountSolvent( @@ -447,7 +458,7 @@ dHsolvMAE = (0.35,'kcal/mol'), ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham and Mintz parameters: fitted by Chung et al. (manuscript in preparation) Viscosity parameters (A, B, C, D, E): the DIPPR @@ -479,11 +490,12 @@ alpha = 0.1, beta = 0.105, eps = 10.7, + n = 1.4167, name_in_coolprop = None, ), dataCount = None, shortDesc = u""" """, - longDesc = + longDesc = u""" The source of the Abarham and Mintz parameters is unknown. Viscosity parameters (A, B, C, D, E): the DIPPR @@ -515,6 +527,7 @@ alpha = 0, beta = 0.73, eps = 36.7, + n = 1.4305, name_in_coolprop = None, ), dataCount = DataCountSolvent( @@ -524,7 +537,7 @@ dHsolvMAE = (0.71,'kcal/mol'), ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham and Mintz parameters: fitted by Chung et al. (manuscript in preparation) Viscosity parameters (A, B, C, D, E): the DIPPR @@ -556,6 +569,7 @@ alpha = 0, beta = 0.88, eps = 46.7, + n = 1.4783, name_in_coolprop = None, ), dataCount = DataCountSolvent( @@ -565,7 +579,7 @@ dHsolvMAE = (0.53,'kcal/mol'), ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham and Mintz parameters: fitted by Chung et al. (manuscript in preparation) Viscosity parameters (A, B, C, D, E): the DIPPR @@ -597,6 +611,7 @@ alpha = 0, beta = 0, eps = 2.0, + n = 1.4216, name_in_coolprop = "Dodecane", ), dataCount = DataCountSolvent( @@ -606,7 +621,7 @@ dHsolvMAE = (0.3,'kcal/mol'), ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham and Mintz parameters: fitted by Chung et al. (manuscript in preparation) Viscosity parameters (A, B, C, D, E): the DIPPR @@ -638,6 +653,7 @@ alpha = 0.37, beta = 0.48, eps = 24.3, + n = 1.3611, name_in_coolprop = "ethanol", ), dataCount = DataCountSolvent( @@ -647,7 +663,7 @@ dHsolvMAE = (0.53,'kcal/mol'), ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham and Mintz parameters: fitted by Chung et al. (manuscript in preparation) Viscosity parameters (A, B, C, D, E): the DIPPR @@ -679,6 +695,7 @@ alpha = 0, beta = 0, eps = 1.9, + n = 1.3855, name_in_coolprop = "Heptane", ), dataCount = DataCountSolvent( @@ -688,7 +705,7 @@ dHsolvMAE = (0.34,'kcal/mol'), ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham and Mintz parameters: fitted by Chung et al. (manuscript in preparation) Viscosity parameters (A, B, C, D, E): the DIPPR @@ -720,6 +737,7 @@ alpha = 0, beta = 0, eps = 2.08, + n = 1.4329, name_in_coolprop = None, ), dataCount = DataCountSolvent( @@ -729,7 +747,7 @@ dHsolvMAE = (0.38,'kcal/mol'), ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham and Mintz parameters: fitted by Chung et al. (manuscript in preparation) Viscosity parameters (A, B, C, D, E): the DIPPR @@ -761,6 +779,7 @@ alpha = 0, beta = 0, eps = 2.0, + n = 1.3727, name_in_coolprop = "Hexane", ), dataCount = DataCountSolvent( @@ -770,7 +789,7 @@ dHsolvMAE = (0.29,'kcal/mol'), ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham and Mintz parameters: fitted by Chung et al. (manuscript in preparation) Viscosity parameters (A, B, C, D, E): the DIPPR @@ -802,6 +821,7 @@ alpha = 0, beta = 0, eps = 1.94, + n = 1.39157, name_in_coolprop = None, ), dataCount = DataCountSolvent( @@ -811,7 +831,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham: fitted by Chung et al. (manuscript in preparation) The source of the Mintz parameters is unknown. @@ -844,6 +864,7 @@ alpha = 0, beta = 0, eps = 2.0, + n = 1.4058, name_in_coolprop = "nonane", ), dataCount = DataCountSolvent( @@ -853,7 +874,7 @@ dHsolvMAE = (0.28,'kcal/mol'), ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham and Mintz parameters: fitted by Chung et al. (manuscript in preparation) Viscosity parameters (A, B, C, D, E): the DIPPR @@ -885,6 +906,7 @@ alpha = 0, beta = 0, eps = 1.8, + n = 1.3575, name_in_coolprop = "Pentane", ), dataCount = DataCountSolvent( @@ -894,7 +916,7 @@ dHsolvMAE = (0.26,'kcal/mol'), ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham and Mintz parameters: fitted by Chung et al. (manuscript in preparation) Viscosity parameters (A, B, C, D, E): the DIPPR @@ -926,6 +948,7 @@ alpha = 0, beta = 0.14, eps = 2.2, + n = 1.4967, name_in_coolprop = "toluene", ), dataCount = DataCountSolvent( @@ -935,7 +958,7 @@ dHsolvMAE = (0.36,'kcal/mol'), ), shortDesc = u""" """, - longDesc = + longDesc = u""" eps = 2.2 # aerage of range 2.0-2.4 Abraham and Mintz parameters: fitted by Chung et al. (manuscript in preparation) @@ -968,6 +991,7 @@ alpha = 0, beta = 0, eps = 2.0, + n = 1.4398, name_in_coolprop = "Undecane", ), dataCount = DataCountSolvent( @@ -977,7 +1001,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung et al. (manuscript in preparation) The source of the Mintz parameters is unknown. @@ -1010,6 +1034,7 @@ alpha = 0.04, beta = 0.33, eps = 37.5, + n = 1.33934, name_in_coolprop = None, ), dataCount = DataCountSolvent( @@ -1019,7 +1044,7 @@ dHsolvMAE = (0.51,'kcal/mol'), ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham and Mintz parameters: fitted by Chung et al. (manuscript in preparation) Viscosity parameters (A, B, C, D, E): the DIPPR @@ -1051,6 +1076,7 @@ alpha = 0, beta = 0.45, eps = 6.0, + n = 1.3723, name_in_coolprop = None, ), dataCount = DataCountSolvent( @@ -1060,7 +1086,7 @@ dHsolvMAE = (0.4,'kcal/mol'), ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham and Mintz parameters: fitted by Chung et al. (manuscript in preparation) Viscosity parameters (A, B, C, D, E): the DIPPR @@ -1092,6 +1118,7 @@ alpha = None, beta = None, eps = 33.0, + n = 1.3292, name_in_coolprop = "Methanol", ), dataCount = DataCountSolvent( @@ -1101,7 +1128,7 @@ dHsolvMAE = (0.57,'kcal/mol'), ), shortDesc = u""" """, - longDesc = + longDesc = u""" [Abraham2012]: Michael H. Abraham and William E. Acree Jr Phys. Chem. Chem. Phys., 2012,14, 7433–7440 [Mohsen-Nia2012]: DOI: 10.1016/j.jct.2012.08.009 @@ -1140,7 +1167,7 @@ ), dataCount = None, shortDesc = u""" """, - longDesc = + longDesc = u""" [Abraham2016]: Michael H. Abraham and William E. Acree Jr J Solution Chem (2016) 45:861–874 [Mohsen-Nia2012]: DOI: 10.1016/j.jct.2012.08.009 @@ -1178,7 +1205,7 @@ ), dataCount = None, shortDesc = u""" """, - longDesc = + longDesc = u""" [JIRKAL2016]: DOI: 10.1556/1326.2016.28.1.06 [Gagliardi2007]: DOI: 10.1021/je700055p @@ -1216,7 +1243,7 @@ ), dataCount = None, shortDesc = u""" """, - longDesc = + longDesc = u""" [JIRKAL2016]: DOI: 10.1556/1326.2016.28.1.06 [Gagliardi2007]: DOI: 10.1021/je700055p @@ -1248,7 +1275,8 @@ E = 0, alpha = None, beta = None, - eps = None, + eps = 9.47, + n = 1.4957, name_in_coolprop = None, ), dataCount = DataCountSolvent( @@ -1258,7 +1286,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung et al. (manuscript in preparation) Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., @@ -1290,7 +1318,8 @@ E = 0, alpha = None, beta = None, - eps = None, + eps = 13.135, + n = 1.3962, name_in_coolprop = None, ), dataCount = DataCountSolvent( @@ -1300,7 +1329,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung et al. (manuscript in preparation) Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., @@ -1332,7 +1361,8 @@ E = 0, alpha = None, beta = None, - eps = None, + eps = 6.2, + n = 1.3720, name_in_coolprop = None, ), dataCount = DataCountSolvent( @@ -1342,7 +1372,7 @@ dHsolvMAE = (0.41,'kcal/mol'), ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham and Mintz parameters: fitted by Chung et al. (manuscript in preparation) Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., @@ -1374,7 +1404,8 @@ E = 0, alpha = None, beta = None, - eps = None, + eps = 16.0, + n = 1.5372, name_in_coolprop = None, ), dataCount = DataCountSolvent( @@ -1384,7 +1415,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung et al. (manuscript in preparation) Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., @@ -1416,7 +1447,8 @@ E = 0, alpha = None, beta = None, - eps = None, + eps = 6.89, + n = 1.5863, name_in_coolprop = None, ), dataCount = DataCountSolvent( @@ -1426,7 +1458,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung et al. (manuscript in preparation) Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., @@ -1458,7 +1490,8 @@ E = 0, alpha = None, beta = None, - eps = None, + eps = 4.2, + n = 1.51791, name_in_coolprop = None, ), dataCount = DataCountSolvent( @@ -1468,7 +1501,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung et al. (manuscript in preparation) Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., @@ -1500,7 +1533,8 @@ E = 0, alpha = None, beta = None, - eps = None, + eps = 25.5, + n = 1.5289, name_in_coolprop = None, ), dataCount = DataCountSolvent( @@ -1510,7 +1544,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung et al. (manuscript in preparation) Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., @@ -1542,7 +1576,8 @@ E = 0, alpha = None, beta = None, - eps = None, + eps = 1.66, + n = 1.5396, name_in_coolprop = None, ), dataCount = DataCountSolvent( @@ -1552,7 +1587,7 @@ dHsolvMAE = (0.06,'kcal/mol'), ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham and Mintz parameters: fitted by Chung et al. (manuscript in preparation) Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., @@ -1584,7 +1619,8 @@ E = 0, alpha = None, beta = None, - eps = None, + eps = 5.1, + n = 1.5597, name_in_coolprop = None, ), dataCount = DataCountSolvent( @@ -1594,7 +1630,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung et al. (manuscript in preparation) Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., @@ -1626,7 +1662,8 @@ E = 0, alpha = None, beta = None, - eps = None, + eps = 8.0, + n = 1.4242, name_in_coolprop = None, ), dataCount = DataCountSolvent( @@ -1636,7 +1673,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung et al. (manuscript in preparation) Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., @@ -1668,7 +1705,8 @@ E = 0, alpha = None, beta = None, - eps = None, + eps = 4.5, + n = 1.5948, name_in_coolprop = None, ), dataCount = DataCountSolvent( @@ -1678,7 +1716,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung et al. (manuscript in preparation) Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., @@ -1710,7 +1748,8 @@ E = 0, alpha = None, beta = None, - eps = None, + eps = 16.5, + n = 1.3788, name_in_coolprop = None, ), dataCount = DataCountSolvent( @@ -1720,7 +1759,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung et al. (manuscript in preparation) Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., @@ -1752,7 +1791,8 @@ E = 0, alpha = None, beta = None, - eps = None, + eps = 4.7, + n = 1.3941, name_in_coolprop = None, ), dataCount = DataCountSolvent( @@ -1762,7 +1802,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung et al. (manuscript in preparation) Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., @@ -1794,7 +1834,8 @@ E = 0, alpha = None, beta = None, - eps = None, + eps = 2.34, + n = 1.4898, name_in_coolprop = None, ), dataCount = DataCountSolvent( @@ -1804,7 +1845,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung et al. (manuscript in preparation) Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., @@ -1836,7 +1877,8 @@ E = 0, alpha = None, beta = None, - eps = None, + eps = 2.641, + n = 1.6319, name_in_coolprop = None, ), dataCount = DataCountSolvent( @@ -1846,7 +1888,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung et al. (manuscript in preparation) Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., @@ -1878,7 +1920,8 @@ E = 0, alpha = None, beta = None, - eps = None, + eps = 5.641, + n = 1.5241, name_in_coolprop = None, ), dataCount = DataCountSolvent( @@ -1888,7 +1931,7 @@ dHsolvMAE = (0.31,'kcal/mol'), ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham and Mintz parameters: fitted by Chung et al. (manuscript in preparation) Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., @@ -1920,7 +1963,8 @@ E = None, alpha = None, beta = None, - eps = None, + eps = 5.4, + n = 1.425, name_in_coolprop = None, ), dataCount = DataCountSolvent( @@ -1930,7 +1974,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung et al. (manuscript in preparation) """, @@ -1960,7 +2004,8 @@ E = None, alpha = None, beta = None, - eps = None, + eps = 14.5, + n = 1.4507, name_in_coolprop = None, ), dataCount = DataCountSolvent( @@ -1970,7 +2015,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung et al. (manuscript in preparation) """, @@ -2000,7 +2045,8 @@ E = None, alpha = None, beta = None, - eps = None, + eps = 2.14, + n = 1.4695, name_in_coolprop = None, ), dataCount = DataCountSolvent( @@ -2010,7 +2056,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung et al. (manuscript in preparation) """, @@ -2040,7 +2086,8 @@ E = 0, alpha = None, beta = None, - eps = None, + eps = 6.5, + n = 1.4372, name_in_coolprop = None, ), dataCount = DataCountSolvent( @@ -2050,7 +2097,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung et al. (manuscript in preparation) Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., @@ -2083,6 +2130,7 @@ alpha = None, beta = None, eps = None, + n = 1.5128, name_in_coolprop = None, ), dataCount = DataCountSolvent( @@ -2092,7 +2140,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung et al. (manuscript in preparation) """, @@ -2122,7 +2170,8 @@ E = 0, alpha = None, beta = None, - eps = None, + eps = 9.25, + n = 1.4422, name_in_coolprop = "Dichloroethane", ), dataCount = DataCountSolvent( @@ -2132,7 +2181,7 @@ dHsolvMAE = (0.34,'kcal/mol'), ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham and Mintz parameters: fitted by Chung et al. (manuscript in preparation) Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., @@ -2164,7 +2213,8 @@ E = 0, alpha = None, beta = None, - eps = None, + eps = 4.197, + n = 1.3526, name_in_coolprop = "DiethylEther", ), dataCount = DataCountSolvent( @@ -2174,7 +2224,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung et al. (manuscript in preparation) Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., @@ -2206,7 +2256,8 @@ E = 0, alpha = None, beta = None, - eps = None, + eps = 3.75, + n = 1.3679, name_in_coolprop = None, ), dataCount = DataCountSolvent( @@ -2216,7 +2267,7 @@ dHsolvMAE = (0.1,'kcal/mol'), ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham and Mintz parameters: fitted by Chung et al. (manuscript in preparation) Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., @@ -2248,7 +2299,8 @@ E = 0, alpha = None, beta = None, - eps = None, + eps = 35.0, + n = 1.4230, name_in_coolprop = None, ), dataCount = DataCountSolvent( @@ -2258,7 +2310,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung et al. (manuscript in preparation) Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., @@ -2290,7 +2342,8 @@ E = 0, alpha = None, beta = None, - eps = None, + eps = 4.05, + n = 1.5076, name_in_coolprop = None, ), dataCount = DataCountSolvent( @@ -2300,7 +2353,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung et al. (manuscript in preparation) Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., @@ -2332,7 +2385,8 @@ E = 0, alpha = None, beta = None, - eps = None, + eps = 2.35, + n = 1.4959, name_in_coolprop = "EthylBenzene", ), dataCount = DataCountSolvent( @@ -2342,7 +2396,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung et al. (manuscript in preparation) Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., @@ -2374,7 +2428,8 @@ E = 0, alpha = None, beta = None, - eps = None, + eps = 5.0, + n = 1.53, name_in_coolprop = None, ), dataCount = DataCountSolvent( @@ -2384,7 +2439,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung et al. (manuscript in preparation) Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., @@ -2416,7 +2471,8 @@ E = 0, alpha = None, beta = None, - eps = None, + eps = 9.0, + n = 1.4249, name_in_coolprop = None, ), dataCount = DataCountSolvent( @@ -2426,7 +2482,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung et al. (manuscript in preparation) Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., @@ -2458,7 +2514,8 @@ E = None, alpha = None, beta = None, - eps = None, + eps = 3.4, + n = 1.491, name_in_coolprop = None, ), dataCount = DataCountSolvent( @@ -2468,7 +2525,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung et al. (manuscript in preparation) """, @@ -2498,7 +2555,8 @@ E = 0, alpha = None, beta = None, - eps = None, + eps = 10.0, + n = 1.4162, name_in_coolprop = None, ), dataCount = DataCountSolvent( @@ -2508,7 +2566,7 @@ dHsolvMAE = (0.44,'kcal/mol'), ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham and Mintz parameters: fitted by Chung et al. (manuscript in preparation) Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., @@ -2540,7 +2598,8 @@ E = 0, alpha = None, beta = None, - eps = None, + eps = 4.35, + n = 1.6200, name_in_coolprop = None, ), dataCount = DataCountSolvent( @@ -2550,7 +2609,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung et al. (manuscript in preparation) Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., @@ -2582,7 +2641,8 @@ E = 10, alpha = None, beta = None, - eps = None, + eps = 17.93, + n = 1.3955, name_in_coolprop = None, ), dataCount = DataCountSolvent( @@ -2592,7 +2652,7 @@ dHsolvMAE = (0.41,'kcal/mol'), ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham and Mintz parameters: fitted by Chung et al. (manuscript in preparation) Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., @@ -2624,7 +2684,8 @@ E = 0, alpha = None, beta = None, - eps = None, + eps = 16.0, + n = 1.37723, name_in_coolprop = None, ), dataCount = DataCountSolvent( @@ -2634,7 +2695,7 @@ dHsolvMAE = (0.48,'kcal/mol'), ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham and Mintz parameters: fitted by Chung et al. (manuscript in preparation) Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., @@ -2666,7 +2727,8 @@ E = 0, alpha = None, beta = None, - eps = None, + eps = 2.33, + n = 1.4915, name_in_coolprop = None, ), dataCount = DataCountSolvent( @@ -2676,7 +2738,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung et al. (manuscript in preparation) Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., @@ -2708,7 +2770,8 @@ E = 0, alpha = None, beta = None, - eps = None, + eps = 9.2, + n = 1.5398, name_in_coolprop = None, ), dataCount = DataCountSolvent( @@ -2718,7 +2781,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung et al. (manuscript in preparation) Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., @@ -2750,7 +2813,8 @@ E = 0, alpha = None, beta = None, - eps = None, + eps = 15.25, + n = 1.4024, name_in_coolprop = None, ), dataCount = DataCountSolvent( @@ -2760,7 +2824,7 @@ dHsolvMAE = (0.3,'kcal/mol'), ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham and Mintz parameters: fitted by Chung et al. (manuscript in preparation) Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., @@ -2792,7 +2856,8 @@ E = 0, alpha = None, beta = None, - eps = None, + eps = 8.72, + n = 1.4244, name_in_coolprop = None, ), dataCount = DataCountSolvent( @@ -2802,7 +2867,7 @@ dHsolvMAE = (0.4,'kcal/mol'), ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham and Mintz parameters: fitted by Chung et al. (manuscript in preparation) Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., @@ -2834,7 +2899,8 @@ E = 0, alpha = None, beta = None, - eps = None, + eps = 182.4, + n = 1.4319, name_in_coolprop = None, ), dataCount = DataCountSolvent( @@ -2844,7 +2910,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung et al. (manuscript in preparation) Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., @@ -2876,7 +2942,8 @@ E = 0, alpha = None, beta = None, - eps = None, + eps = 32.0, + n = 1.5562, name_in_coolprop = None, ), dataCount = DataCountSolvent( @@ -2886,7 +2953,7 @@ dHsolvMAE = (0.27,'kcal/mol'), ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham and Mintz parameters: fitted by Chung et al. (manuscript in preparation) Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., @@ -2918,7 +2985,8 @@ E = 0, alpha = None, beta = None, - eps = None, + eps = 28.06, + n = 1.3917, name_in_coolprop = None, ), dataCount = DataCountSolvent( @@ -2928,7 +2996,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung et al. (manuscript in preparation) Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., @@ -2960,7 +3028,8 @@ E = 0, alpha = None, beta = None, - eps = None, + eps = 33.3, + n = 1.3817, name_in_coolprop = None, ), dataCount = DataCountSolvent( @@ -2970,7 +3039,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung et al. (manuscript in preparation) Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., @@ -3002,7 +3071,8 @@ E = 0, alpha = None, beta = None, - eps = None, + eps = 7.3, + n = 1.4338, name_in_coolprop = None, ), dataCount = DataCountSolvent( @@ -3012,7 +3082,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung et al. (manuscript in preparation) Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., @@ -3044,7 +3114,8 @@ E = 0, alpha = None, beta = None, - eps = None, + eps = 9.2, + n = 1.577, name_in_coolprop = None, ), dataCount = DataCountSolvent( @@ -3054,7 +3125,7 @@ dHsolvMAE = (0.31,'kcal/mol'), ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham and Mintz parameters: fitted by Chung et al. (manuscript in preparation) Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., @@ -3086,7 +3157,8 @@ E = 0, alpha = None, beta = None, - eps = None, + eps = 2.01, + n = 1.4315, name_in_coolprop = None, ), dataCount = DataCountSolvent( @@ -3096,7 +3168,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung et al. (manuscript in preparation) Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., @@ -3128,7 +3200,8 @@ E = 0, alpha = None, beta = None, - eps = None, + eps = 12.5, + n = 1.4103, name_in_coolprop = None, ), dataCount = DataCountSolvent( @@ -3138,7 +3211,7 @@ dHsolvMAE = (0.46,'kcal/mol'), ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham and Mintz parameters: fitted by Chung et al. (manuscript in preparation) Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., @@ -3170,7 +3243,8 @@ E = 0, alpha = None, beta = None, - eps = None, + eps = 2.0, + n = 1.3845, name_in_coolprop = None, ), dataCount = DataCountSolvent( @@ -3180,7 +3254,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung et al. (manuscript in preparation) Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., @@ -3212,7 +3286,8 @@ E = 0, alpha = None, beta = None, - eps = None, + eps = 16.0, + n = 1.3862, name_in_coolprop = None, ), dataCount = DataCountSolvent( @@ -3222,7 +3297,7 @@ dHsolvMAE = (0.55,'kcal/mol'), ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham and Mintz parameters: fitted by Chung et al. (manuscript in preparation) Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., @@ -3254,7 +3329,8 @@ E = 0, alpha = None, beta = None, - eps = None, + eps = 10.02, + n = 1.50920, name_in_coolprop = None, ), dataCount = DataCountSolvent( @@ -3264,7 +3340,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung et al. (manuscript in preparation) Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., @@ -3296,7 +3372,8 @@ E = 0, alpha = None, beta = None, - eps = None, + eps = 16.6, + n = 1.3978, name_in_coolprop = None, ), dataCount = DataCountSolvent( @@ -3306,7 +3383,7 @@ dHsolvMAE = (0.46,'kcal/mol'), ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham and Mintz parameters: fitted by Chung et al. (manuscript in preparation) Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., @@ -3338,7 +3415,8 @@ E = 0, alpha = None, beta = None, - eps = None, + eps = 2.29, + n = 1.49235, name_in_coolprop = None, ), dataCount = DataCountSolvent( @@ -3348,7 +3426,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung et al. (manuscript in preparation) Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., @@ -3380,7 +3458,8 @@ E = 0, alpha = None, beta = None, - eps = None, + eps = 2.325, + n = 1.5053, name_in_coolprop = None, ), dataCount = DataCountSolvent( @@ -3390,7 +3469,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung et al. (manuscript in preparation) Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., @@ -3400,7 +3479,7 @@ entry( index = 82, - label = "oxolane", + label = "c", molecule = "C1CCOC1", solvent = SolventData( s_g = 1.33018, @@ -3422,7 +3501,8 @@ E = 0, alpha = None, beta = None, - eps = None, + eps = 6.5, + n = 1.4050, name_in_coolprop = None, ), dataCount = DataCountSolvent( @@ -3432,7 +3512,7 @@ dHsolvMAE = (0.39,'kcal/mol'), ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham and Mintz parameters: fitted by Chung et al. (manuscript in preparation) Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., @@ -3474,7 +3554,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung et al. (manuscript in preparation) Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., @@ -3516,7 +3596,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung et al. (manuscript in preparation) """, @@ -3556,7 +3636,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung et al. (manuscript in preparation) Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., @@ -3598,7 +3678,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung et al. (manuscript in preparation) Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., @@ -3640,7 +3720,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung et al. (manuscript in preparation) Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., @@ -3682,7 +3762,7 @@ dHsolvMAE = (0.41,'kcal/mol'), ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham and Mintz parameters: fitted by Chung et al. (manuscript in preparation) Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., @@ -3724,7 +3804,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung et al. (manuscript in preparation) Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., @@ -3766,7 +3846,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung et al. (manuscript in preparation) Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., @@ -3808,7 +3888,7 @@ dHsolvMAE = (0.46,'kcal/mol'), ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham and Mintz parameters: fitted by Chung et al. (manuscript in preparation) Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., @@ -3850,7 +3930,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung et al. (manuscript in preparation) Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., @@ -3892,7 +3972,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung et al. (manuscript in preparation) Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., @@ -3934,7 +4014,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung et al. (manuscript in preparation) Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., @@ -3976,7 +4056,7 @@ dHsolvMAE = (0.36,'kcal/mol'), ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham and Mintz parameters: fitted by Chung et al. (manuscript in preparation) Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., @@ -4018,7 +4098,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung et al. (manuscript in preparation) Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., @@ -4060,7 +4140,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung et al. (manuscript in preparation) Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., @@ -4102,7 +4182,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung et al. (manuscript in preparation) Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., @@ -4144,7 +4224,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung et al. (manuscript in preparation) Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., @@ -4186,7 +4266,7 @@ dHsolvMAE = (0.05,'kcal/mol'), ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham and Mintz parameters: fitted by Chung et al. (manuscript in preparation) Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., @@ -4228,7 +4308,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung et al. (manuscript in preparation) Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., @@ -4270,7 +4350,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung et al. (manuscript in preparation) Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., @@ -4312,7 +4392,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung et al. (manuscript in preparation) Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., @@ -4354,7 +4434,7 @@ dHsolvMAE = (0.3,'kcal/mol'), ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham and Mintz parameters: fitted by Chung et al. (manuscript in preparation) Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., @@ -4396,7 +4476,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung et al. (manuscript in preparation) Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., @@ -4438,7 +4518,7 @@ dHsolvMAE = (0.3,'kcal/mol'), ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham and Mintz parameters: fitted by Chung et al. (manuscript in preparation) Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., @@ -4480,7 +4560,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung et al. (manuscript in preparation) """, @@ -4520,7 +4600,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung et al. (manuscript in preparation) """, @@ -4560,7 +4640,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung et al. (manuscript in preparation) """, @@ -4600,7 +4680,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung et al. (manuscript in preparation) """, @@ -4640,7 +4720,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung et al. (manuscript in preparation) Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., @@ -4682,7 +4762,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung et al. (manuscript in preparation) Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., @@ -4724,7 +4804,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung et al. (manuscript in preparation) Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., @@ -4766,7 +4846,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung et al. (manuscript in preparation) Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., @@ -4808,7 +4888,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung et al. (manuscript in preparation) """, @@ -4848,7 +4928,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung et al. (manuscript in preparation) """, @@ -4888,7 +4968,7 @@ dHsolvMAE = (0.62,'kcal/mol'), ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham and Mintz parameters: fitted by Chung et al. (manuscript in preparation) Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., @@ -4930,7 +5010,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung et al. (manuscript in preparation) """, @@ -4970,7 +5050,7 @@ dHsolvMAE = (0.18,'kcal/mol'), ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham and Mintz parameters: fitted by Chung et al. (manuscript in preparation) """, @@ -5010,7 +5090,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung et al. (manuscript in preparation) """, @@ -5050,7 +5130,7 @@ dHsolvMAE = (0.41,'kcal/mol'), ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham and Mintz parameters: fitted by Chung et al. (manuscript in preparation) Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., @@ -5092,7 +5172,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung et al. (manuscript in preparation) """, @@ -5132,7 +5212,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung et al. (manuscript in preparation) """, @@ -5172,7 +5252,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung et al. (manuscript in preparation) """, @@ -5212,7 +5292,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung et al. (manuscript in preparation) """, @@ -5252,7 +5332,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung et al. (manuscript in preparation) """, @@ -5292,7 +5372,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung et al. (manuscript in preparation) """, @@ -5332,7 +5412,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung et al. (manuscript in preparation) Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., @@ -5374,7 +5454,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung et al. (manuscript in preparation) Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., @@ -5416,7 +5496,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung et al. (manuscript in preparation) Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., @@ -5458,7 +5538,7 @@ dHsolvMAE = (0.36,'kcal/mol'), ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham and Mintz parameters: fitted by Chung et al. (manuscript in preparation) Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., @@ -5500,7 +5580,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung et al. (manuscript in preparation) Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., @@ -5542,7 +5622,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung et al. (manuscript in preparation) Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., @@ -5584,7 +5664,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung et al. (manuscript in preparation) Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., @@ -5626,7 +5706,7 @@ dHsolvMAE = (0.1,'kcal/mol'), ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham and Mintz parameters: fitted by Chung et al. (manuscript in preparation) Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., @@ -5668,7 +5748,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung et al. (manuscript in preparation) """, @@ -5708,7 +5788,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung et al. (manuscript in preparation) Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., @@ -5750,7 +5830,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung et al. (manuscript in preparation) Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., @@ -5792,7 +5872,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung et al. (manuscript in preparation) Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., @@ -5834,7 +5914,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung et al. (manuscript in preparation) """, @@ -5874,7 +5954,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung et al. (manuscript in preparation) Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., @@ -5916,7 +5996,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung et al. (manuscript in preparation) Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., @@ -5958,7 +6038,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung et al. (manuscript in preparation) Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., @@ -6000,7 +6080,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung et al. (manuscript in preparation) Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., @@ -6042,7 +6122,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung et al. (manuscript in preparation) Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., @@ -6084,7 +6164,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung et al. (manuscript in preparation) """, @@ -6124,7 +6204,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung et al. (manuscript in preparation) Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., @@ -6166,7 +6246,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung et al. (manuscript in preparation) Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., @@ -6208,7 +6288,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung et al. (manuscript in preparation) Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., @@ -6250,7 +6330,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung et al. (manuscript in preparation) Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., @@ -6292,7 +6372,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung et al. (manuscript in preparation) Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., @@ -6334,7 +6414,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung et al. (manuscript in preparation) Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., @@ -6376,7 +6456,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung et al. (manuscript in preparation) Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., @@ -6418,7 +6498,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung et al. (manuscript in preparation) Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., @@ -6460,7 +6540,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung et al. (manuscript in preparation) Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., @@ -6502,7 +6582,7 @@ dHsolvMAE = (0.06,'kcal/mol'), ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham and Mintz parameters: fitted by Chung et al. (manuscript in preparation) Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., @@ -6544,7 +6624,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung et al. (manuscript in preparation) """, @@ -6584,7 +6664,7 @@ dHsolvMAE = (0.44,'kcal/mol'), ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham and Mintz parameters: fitted by Chung et al. (manuscript in preparation) """, @@ -6624,7 +6704,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung et al. (manuscript in preparation) """, @@ -6664,7 +6744,7 @@ dHsolvMAE = (0.17,'kcal/mol'), ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham and Mintz parameters: fitted by Chung et al. (manuscript in preparation) Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., @@ -6706,7 +6786,7 @@ dHsolvMAE = (0.54,'kcal/mol'), ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham and Mintz parameters: fitted by Chung et al. (manuscript in preparation) Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., @@ -6748,7 +6828,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung et al. (manuscript in preparation) """, @@ -6788,7 +6868,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung et al. (manuscript in preparation) Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., @@ -6830,7 +6910,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung et al. (manuscript in preparation) Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., @@ -6872,7 +6952,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung et al. (manuscript in preparation) Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., @@ -6914,7 +6994,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung et al. (manuscript in preparation) """, @@ -6954,7 +7034,7 @@ dHsolvMAE = (0.12,'kcal/mol'), ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham and Mintz parameters: fitted by Chung et al. (manuscript in preparation) """, @@ -6994,7 +7074,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung et al. (manuscript in preparation) """, @@ -7034,7 +7114,7 @@ dHsolvMAE = (0.78,'kcal/mol'), ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham and Mintz parameters: fitted by Chung et al. (manuscript in preparation) Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., @@ -7076,7 +7156,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung et al. (manuscript in preparation) Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., @@ -7118,7 +7198,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung et al. (manuscript in preparation) Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., @@ -7160,7 +7240,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung et al. (manuscript in preparation) """, @@ -7200,7 +7280,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung et al. (manuscript in preparation) Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., @@ -7242,7 +7322,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung et al. (manuscript in preparation) Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., @@ -7284,7 +7364,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung et al. (manuscript in preparation) """, @@ -7324,7 +7404,7 @@ dHsolvMAE = (0.33,'kcal/mol'), ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham and Mintz parameters: fitted by Chung et al. (manuscript in preparation) Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., @@ -7366,7 +7446,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung et al. (manuscript in preparation) """, @@ -7406,7 +7486,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung et al. (manuscript in preparation) """, @@ -7446,7 +7526,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung et al. (manuscript in preparation) """, @@ -7486,7 +7566,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung et al. (manuscript in preparation) """, @@ -7526,7 +7606,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung et al. (manuscript in preparation) Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., @@ -7568,7 +7648,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung et al. (manuscript in preparation) Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., @@ -7610,7 +7690,7 @@ dHsolvMAE = (0.46,'kcal/mol'), ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham and Mintz parameters: fitted by Chung et al. (manuscript in preparation) """, @@ -7650,7 +7730,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung et al. (manuscript in preparation) Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., @@ -7692,7 +7772,7 @@ dHsolvMAE = (0.04,'kcal/mol'), ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham and Mintz parameters: fitted by Chung et al. (manuscript in preparation) Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., @@ -7734,7 +7814,7 @@ dHsolvMAE = (0.18,'kcal/mol'), ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham and Mintz parameters: fitted by Chung et al. (manuscript in preparation) """, @@ -7774,7 +7854,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung et al. (manuscript in preparation) Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., @@ -7816,7 +7896,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung et al. (manuscript in preparation) """, @@ -7856,7 +7936,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung et al. (manuscript in preparation) """, @@ -7896,7 +7976,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung et al. (manuscript in preparation) Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., @@ -7938,7 +8018,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung et al. (manuscript in preparation) Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., @@ -7980,7 +8060,7 @@ dHsolvMAE = (0.06,'kcal/mol'), ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham and Mintz parameters: fitted by Chung et al. (manuscript in preparation) """, @@ -8020,7 +8100,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung et al. (manuscript in preparation) """, @@ -8060,7 +8140,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung et al. (manuscript in preparation) """, @@ -8100,7 +8180,7 @@ dHsolvMAE = (0.05,'kcal/mol'), ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham and Mintz parameters: fitted by Chung et al. (manuscript in preparation) Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., @@ -8142,7 +8222,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung et al. (manuscript in preparation) """, @@ -8182,7 +8262,7 @@ dHsolvMAE = (0.09,'kcal/mol'), ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham and Mintz parameters: fitted by Chung et al. (manuscript in preparation) Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., @@ -8224,7 +8304,7 @@ dHsolvMAE = (0.16,'kcal/mol'), ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham and Mintz parameters: fitted by Chung et al. (manuscript in preparation) """, @@ -8264,7 +8344,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung et al. (manuscript in preparation) Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., @@ -8296,7 +8376,8 @@ E = None, alpha = None, beta = None, - eps = None, + eps = 3.17, + n = 1.369, name_in_coolprop = "DimethylCarbonate", ), dataCount = DataCountSolvent( @@ -8306,7 +8387,7 @@ dHsolvMAE = (0.42,'kcal/mol'), ), shortDesc = u""" """, - longDesc = + longDesc = u""" Mintz parameters: fitted by Chung et al. (manuscript in preparation) """, @@ -8336,7 +8417,8 @@ E = 0, alpha = None, beta = None, - eps = None, + eps = 3.10, + n = 1.384, name_in_coolprop = None, ), dataCount = DataCountSolvent( @@ -8346,7 +8428,7 @@ dHsolvMAE = (0.29,'kcal/mol'), ), shortDesc = u""" """, - longDesc = + longDesc = u""" Mintz parameters: fitted by Chung et al. (manuscript in preparation) Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., @@ -8354,3 +8436,88 @@ """, ) +entry( + index = 202, + label = "ethylene carbonate dimethyl carbonate 50:50", + molecule =["C1COC(=O)O1","COC(=O)OC"], + solvent = SolventData( + s_g = 2.188307427867902, + b_g = 0.7125301394001279, + e_g = -0.1710058347720579, + l_g = 0.6377882973324467, + a_g = 2.697474547463486, + c_g = 0.06647341697233096, + s_h = -12.431587555584011, + b_h = -6.223881560780934, + e_h = 2.487369126559545, + l_h = -6.062005468468399, + a_h = -30.13057976797578, + c_h = -6.445498781025442, + A = -47.078, + B = 2783.2, + C = 5.3617, + D = 0, + E = 0, + alpha = None, + beta = None, + eps = 33.6, #est based on EC+EMC mixture + n = 1.420, #est based on EC + name_in_coolprop = None, + ), + dataCount = DataCountSolvent( + dGsolvCount = 3080, + dGsolvMAE = (0.5578,'kcal/mol'), + dHsolvCount = 3080, + dHsolvMAE = (0.8275,'kcal/mol'), + ), + shortDesc = u""" """, + longDesc = +u""" +Abraham and Mintz parameters: fitted by Matt Johnson +Viscosity parameters are those of diethyl carbonate from (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., +Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. +""", +) + +entry( + index = 203, + label = "ethylene carbonate", + molecule = "C1COC(=O)O1", + solvent = SolventData( + s_g = 2.4387439563279862, + b_g = 0.8969589830673789, + e_g = -0.030733777813237134, + l_g = 0.5133206782899853, + a_g = 2.8036876740752743, + c_g = -0.09419329380137183, + s_h = -15.543715466931483, + b_h = -5.857711062713695, + e_h = 2.2564688777791893, + l_h = -5.402241881627756, + a_h = -29.551645315399217, + c_h = -4.180841258478225, + A = -47.078, + B = 2783.2, + C = 5.3617, + D = 0, + E = 0, + alpha = None, + beta = None, + eps = 95.3, + n = 1.420, + name_in_coolprop = None, + ), + dataCount = DataCountSolvent( + dGsolvCount = 3080, + dGsolvMAE = (0.5840,'kcal/mol'), + dHsolvCount = 3080, + dHsolvMAE = (0.8473,'kcal/mol'), + ), + shortDesc = u""" """, + longDesc = +u""" +Abraham and Mintz parameters: fitted by Matt Johnson +Viscosity parameters are those of diethyl carbonate from (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., +Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. +""", +) diff --git a/input/surface/libraries/metal.py b/input/surface/libraries/metal.py index 77575aed6a..7977e4ba97 100644 --- a/input/surface/libraries/metal.py +++ b/input/surface/libraries/metal.py @@ -4,8 +4,8 @@ name = "Metal Binding Energies" shortDesc = "" longDesc = """ -Metal binding energies and surface site densities. -The DFT calculations were performed by Katrin Blondal and Bjarne Kreitz (both Brown University) using Quantum Espresso with PAW PBE pseudopotentials. PBE was used as the xc-functional and a vdW-corr (DFT-D3) was applied. A 3x3 cell was used for the fcc(111) and hcp(0001) facets with 4 layers and a 1x3 cell with 12 layers for the (211) facets. Further the following settings were used: vaccum=10A (above and below), dftd3_version=4, dftd3_threebody=True, occupations='smearing', smearing='marzari-vanderbilt', degauss=0.005, mixing_mode='local-TF', tprnfor=True, nosym=True. +Metal binding energies and surface site densities. +The DFT calculations were performed by Katrin Blondal and Bjarne Kreitz (both Brown University) using Quantum Espresso with PAW PBE pseudopotentials. PBE was used as the xc-functional and a vdW-corr (DFT-D3) was applied. A 3x3 cell was used for the fcc(111) and hcp(0001) facets with 4 layers and a 1x3 cell with 12 layers for the (211) facets. Further the following settings were used: vaccum=10A (above and below), dftd3_version=4, dftd3_threebody=True, occupations='smearing', smearing='marzari-vanderbilt', degauss=0.005, mixing_mode='local-TF', tprnfor=True, nosym=True. Structures were optimized in a multistep procedure according to Blondal et al. (https://doi.org/10.1021/acs.iecr.9b01464) with (1) a (2,2,1) k-point grid ((2,1,1) for (211) facets) and 40 Ry cutoff and (2) (4,4,1) grid ((4,2,1) for (211) facets) and 50 Ry until forces were below 0.01 eV/A. The single point energy was computed on a (6,6,1) grid ((6,4,1) for (211) facets) and 60 Ry. Prior to the relaxation, the lattice constant of the bulk metal was determined through optimization with the calculator settings using a k-point grid of (21,21,21). """ entry( @@ -21,7 +21,7 @@ facet = "111", metal = "Pt", shortDesc = """fcc""", - longDesc = + longDesc = """ Calculated by Katrin Blondal and Bjarne Kreitz at Brown University. The lattice constant is a=3.93 Angstrom. """, @@ -40,7 +40,7 @@ facet = "0001", metal = "Ru", shortDesc = """hcp""", - longDesc = + longDesc = """ Calculated by Katrin Blondal and Bjarne Kreitz at Brown University. The lattice constant is a=2.70 Angstrom and c=4.27 Angstrom. """, @@ -59,7 +59,7 @@ facet = "111", metal = "Rh", shortDesc = """fcc""", - longDesc = + longDesc = """ Calculated by Katrin Blondal and Bjarne Kreitz at Brown University. The lattice constant is a=3.8 Angstrom. """, @@ -78,7 +78,7 @@ facet = "111", metal = "Ir", shortDesc = """fcc""", - longDesc = + longDesc = """ Calculated by Katrin Blondal and Bjarne Kreitz at Brown University. The lattice constant is a=3.85 Angstrom. """, @@ -97,7 +97,7 @@ facet = "111", metal = "Au", shortDesc = """fcc""", - longDesc = + longDesc = """ Calculated by Katrin Blondal and Bjarne Kreitz at Brown University. The lattice constant is a=4.11 Angstrom. """, @@ -116,7 +116,7 @@ facet = "111", metal = "Pd", shortDesc = """fcc""", - longDesc = + longDesc = """ Calculated by Katrin Blondal and Bjarne Kreitz at Brown University. The lattice constant is a=3.96 Angstrom. """, @@ -135,7 +135,7 @@ facet = "111", metal = "Cu", shortDesc = """fcc""", - longDesc = + longDesc = """ Calculated by Katrin Blondal and Bjarne Kreitz at Brown University. The lattice constant is a=3.56 Angstrom. """, @@ -154,7 +154,7 @@ facet = "111", metal = "Ag", shortDesc = """fcc""", - longDesc = + longDesc = """ Calculated by Katrin Blondal and Bjarne Kreitz at Brown University. The lattice constant is a=4.09 Angstrom. """, @@ -173,7 +173,7 @@ facet = "111", metal = "Ni", shortDesc = """fcc""", - longDesc = + longDesc = """ Calculated by Katrin Blondal and Bjarne Kreitz at Brown University. The lattice constant is a=3.49 Angstrom. """, @@ -192,7 +192,7 @@ facet = "0001", metal = "Co", shortDesc = """hcp""", - longDesc = + longDesc = """ Calculated by Katrin Blondal and Bjarne Kreitz at Brown University. The lattice constant is a=2.48 Angstrom and c=4.01 Angstrom. """, @@ -211,7 +211,7 @@ facet = "211", metal = "Pt", shortDesc = """fcc""", - longDesc = + longDesc = """ Calculated by Katrin Blondal and Bjarne Kreitz at Brown University. The lattice constant is a=3.93 Angstrom. """, @@ -230,7 +230,7 @@ facet = "211", metal = "Rh", shortDesc = """fcc""", - longDesc = + longDesc = """ Calculated by Katrin Blondal and Bjarne Kreitz at Brown University. The lattice constant is a=3.8 Angstrom. """, @@ -249,7 +249,7 @@ facet = "211", metal = "Ag", shortDesc = """fcc""", - longDesc = + longDesc = """ Calculated by Katrin Blondal and Bjarne Kreitz at Brown University. The lattice constant is a=4.09 Angstrom. """, @@ -268,7 +268,7 @@ facet = "211", metal = "Pd", shortDesc = """fcc""", - longDesc = + longDesc = """ Calculated by Katrin Blondal and Bjarne Kreitz at Brown University. The lattice constant is a=3.96 Angstrom. """, @@ -287,7 +287,7 @@ facet = "211", metal = "Au", shortDesc = """fcc""", - longDesc = + longDesc = """ Calculated by Katrin Blondal and Bjarne Kreitz at Brown University. The lattice constant is a=4.11 Angstrom. """, @@ -306,7 +306,7 @@ facet = "211", metal = "Ir", shortDesc = """fcc""", - longDesc = + longDesc = """ Calculated by Katrin Blondal and Bjarne Kreitz at Brown University. The lattice constant is a=3.85 Angstrom. """, @@ -325,7 +325,7 @@ facet = "211", metal = "Ru", shortDesc = """hcp""", - longDesc = + longDesc = """ Calculated by Katrin Blondal and Bjarne Kreitz at Brown University. The lattice constant is a=2.70 Angstrom and c=4.27 Angstrom. """, @@ -344,7 +344,7 @@ facet = "211", metal = "Co", shortDesc = """hcp""", - longDesc = + longDesc = """ Calculated by Katrin Blondal and Bjarne Kreitz at Brown University. The lattice constant is a=2.48 Angstrom and c=4.01 Angstrom. """, @@ -363,7 +363,7 @@ facet = "211", metal = "Ni", shortDesc = """fcc""", - longDesc = + longDesc = """ Calculated by Katrin Blondal and Bjarne Kreitz at Brown University. The lattice constant is a=3.49 Angstrom. """, @@ -382,9 +382,28 @@ facet = "211", metal = "Cu", shortDesc = """fcc""", - longDesc = + longDesc = """ Calculated by Katrin Blondal and Bjarne Kreitz at Brown University. The lattice constant is a=3.56 Angstrom. """, ) +entry( + index = 20, + label = "Li110", + bindingEnergies = { + 'H': (-0.91,'eV/molecule'), + 'C': (-0.5,'eV/molecule'), + 'N': (-1,'eV/molecule'), + 'O': (-1.88,'eV/molecule'), + 'F': (-4.33,'eV/molecule'), + }, + surfaceSiteDensity = (3.1210000000000003e-09, 'mol/cm^2'), + facet = "110", + metal = "Li", + shortDesc = """fcc""", + longDesc = +""" + +""", +) diff --git a/input/thermo/groups/adsorptionLi.py b/input/thermo/groups/adsorptionLi.py new file mode 100644 index 0000000000..c3ab188bc0 --- /dev/null +++ b/input/thermo/groups/adsorptionLi.py @@ -0,0 +1,302 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface Adsorption Corrections Lithium" +shortDesc = "Li" +longDesc = """ +Changes due to adsorbing on a Lithium electrode. +Note: "-h" means "horizontal" + +Li enthalpy of formation 159.30 kJ/mol https://webbook.nist.gov/cgi/cbook.cgi?ID=C7439932&Units=SI&Mask=1#ref-2 + +https://labs.chem.ucsb.edu/zakarian/armen/11---bonddissociationenergy.pdf +LiF = 577 +LiH = 247 +LiO = 341 +LiOH = 427 + +https://pubs.acs.org/doi/abs/10.1021/om950966x +Li-CH3 = 190.37 + +LiF +4.329154975994253 +LiH +0.9089463523933348 +LiO +1.8831875966917782 +LiOH +2.7745146925392903 +LiC +0.3220178240463045 +""" + +entry( + index = 0, + label = "R*", + group = +""" +1 R ux +2 * X ux +""", + thermo = None, + shortDesc = """Anything adsorbed anyhow.""", + longDesc = +""" +R + X +*********** +This node should be empty, ensuring that one of the nodes below is used. + + +The group could well be defined as: + + 1 R ux + 2 * Xux + +but then it is identical with the R*vdW node, and the database tests +do not like that. It should be OK, because things would check the +tree in order, and if there *was* a bond it would match either +R*bidentate or R*single_chemisorbed and thus not R*vdW. +""", +metal = "Li", +facet = "110", +) + +entry( + index = 1, + label = "R*single_chemisorbed", + group = +""" +1 * X u0 {2,S} +2 R ux {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([-0.07,1.05,1.77,2.43,2.8,3.08,3.39],'cal/(mol*K)'), + H298 = (-90,'kcal/mol'), + S298 = (-38.17,'cal/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" + +""", +metal = "Li", +facet = "110", +) + +entry( + index = 2, + label = "C*", + group = +""" +1 * X u0 {2,S} +2 C ux {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([-0.45,0.61,1.42,2.02,2.81,3.26,3.73],'cal/(mol*K)'), + H298 = (-113.34,'kcal/mol'), + S298 = (-275.19,'J/(mol*K)'), + ), + shortDesc = """based on CC#X""", + longDesc = +""" + CR3 + | +*********** +""", +metal = "Li", +facet = "110", +) + +entry( + index = 3, + label = "O*", + group = +""" +1 * X u0 {2,S} +2 O ux {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([1.09,1.82,2.2,2.42,2.65,2.75,2.86],'cal/(mol*K)'), + H298 = (-74.905,'kcal/mol'), + S298 = (-161.323,'J/(mol*K)'), + ), + shortDesc = """based on """, + longDesc = +""" + R + | + O + | +*********** +""", +metal = "Li", +facet = "110", +) + +entry( + index = 4, + label = "F*", + group = +""" +1 * X u0 {2,S} +2 F ux {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([1.09,1.82,2.2,2.42,2.65,2.75,2.86],'cal/(mol*K)'), + H298 = (-183.06,'kcal/mol'), + S298 = (11.86,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" + F + | +*********** +""", +metal = "Li", +facet = "110", + +) + +entry( + index = 5, + label = "H*", + group = +""" +1 * X u0 {2,S} +2 H ux {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([1.09,1.82,2.2,2.42,2.65,2.75,2.86],'cal/(mol*K)'), + H298 = (-63.07,'kcal/mol'), + S298 = (-7.91,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" + H + | +*********** +""", +metal = "Li", +facet = "110", +) + +entry( + index = 6, + label = "OH*", + group = +""" +1 * X u0 {2,S} +2 O u0 {1,S} {3,S} +3 H u0 {2,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([1.09,1.82,2.2,2.42,2.65,2.75,2.86],'cal/(mol*K)'), + H298 = (-74.905,'kcal/mol'), + S298 = (-161.323,'J/(mol*K)'), + ), + shortDesc = """Came from OH single-bonded on Pt(111)""", + longDesc = +""" + H + | + O + | +*********** +""", +metal = "Li", +facet = "110", +) + +entry( + index = 7, + label = "R*vdW", + group = +""" +1 * X u0 +2 R u0 +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([1.23,1.71,2,2.19,2.39,2.5,2.61],'cal/(mol*K)'), + H298 = (-0.5,'eV/molecule'), + S298 = (-20.48,'cal/(mol*K)'), + ), + shortDesc = """Average of (CR4)*, (NR3)* and (OR2)* thermo.""", + longDesc = +""" + +""", + metal = "Li", + facet = "110", +) + +entry( + index = 8, + label = "O*vdW", + group = +""" +1 * X u0 p0 +2 O u0 p2 +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0.71,1.22,1.49,1.65,1.81,1.9,1.98],'cal/(mol*K)'), + H298 = (-0.8,'eV/molecule'), + S298 = (-22.53,'cal/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +""", +metal = "Li", +facet = "110", +) + +entry( + index = 9, + label = "N*", + group = +""" +1 * X u0 {2,S} +2 N ux {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([1.09,1.82,2.2,2.42,2.65,2.75,2.86],'cal/(mol*K)'), + H298 = (-140.84,'kcal/mol'), + S298 = (167.97,'J/(mol*K)'), + ), + shortDesc = """based on N#X""", + longDesc = +""" + H + | +*********** +""", +metal = "Li", +facet = "110", +) + +tree( +""" +L1: R* + L2: R*single_chemisorbed + L3: C* + L3: O* + L4: OH* + L3: F* + L3: H* + L3: N* + L2: R*vdW + L3: O*vdW +""" +) diff --git a/input/thermo/groups/group.py b/input/thermo/groups/group.py index dc98c1af3f..21c59941e2 100644 --- a/input/thermo/groups/group.py +++ b/input/thermo/groups/group.py @@ -9,13 +9,13 @@ entry( index = 0, label = "R", - group = + group = """ 1 * R ux """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -24,13 +24,13 @@ entry( index = 1, label = "C", - group = + group = """ 1 * C u0 """, thermo = 'Cs-CsCsCsCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -39,13 +39,13 @@ entry( index = 2, label = "CJ2_singlet", - group = + group = """ 1 * C u0 p1 """, thermo = 'CsJ2_singlet-CsH', shortDesc = """Branch for singlet carbenes""", - longDesc = + longDesc = """ """, @@ -54,14 +54,14 @@ entry( index = 3, label = "CJ2_singlet-F", - group = + group = """ 1 * C u0 p1 {2,S} 2 F u0 p3 {1,S} """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -70,7 +70,7 @@ entry( index = 4, label = "CJ2_singlet-FF", - group = + group = """ 1 * C u0 p1 {2,S} {3,S} 2 F u0 p3 {1,S} @@ -78,7 +78,7 @@ """, thermo = None, shortDesc = """Derived from fluoro-carbene species in CHOF_G4 library""", - longDesc = + longDesc = """ """, @@ -87,7 +87,7 @@ entry( index = 5, label = "CJ2_singlet-FC", - group = + group = """ 1 * C u0 p1 {2,S} {3,S} 2 F u0 p3 {1,S} @@ -100,7 +100,7 @@ S298 = (32.7378,'cal/(mol*K)','+|-',1.12441), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -111,7 +111,7 @@ entry( index = 6, label = "CJ2_singlet-FCs", - group = + group = """ 1 * C u0 p1 {2,S} {3,S} 2 F u0 p3 {1,S} @@ -124,7 +124,7 @@ S298 = (34.731,'cal/(mol*K)','+|-',0.872526), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -135,7 +135,7 @@ entry( index = 7, label = "CJ2_singlet-FCO", - group = + group = """ 1 * C u0 p1 {2,S} {3,S} 2 CO u0 {1,S} {4,D} @@ -149,7 +149,7 @@ S298 = (34.1347,'cal/(mol*K)','+|-',1.13145), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -160,7 +160,7 @@ entry( index = 8, label = "CJ2_singlet-FO", - group = + group = """ 1 * C u0 p1 {2,S} {3,[S,D]} 2 F u0 p3 {1,S} @@ -173,7 +173,7 @@ S298 = (28.6471,'cal/(mol*K)','+|-',0.870406), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -184,14 +184,14 @@ entry( index = 9, label = "CJ2_singlet-Cl", - group = + group = """ 1 * C u0 p1 {2,S} 2 Cl u0 p3 {1,S} """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -200,7 +200,7 @@ entry( index = 10, label = "CJ2_singlet-ClCl", - group = + group = """ 1 * C u0 p1 {2,S} {3,S} 2 Cl u0 p3 {1,S} @@ -213,7 +213,7 @@ S298 = (64.7687,'cal/(mol*K)','+|-',1.93805), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -224,7 +224,7 @@ entry( index = 11, label = "CJ2_singlet-ClC", - group = + group = """ 1 * C u0 p1 {2,S} {3,S} 2 Cl u0 p3 {1,S} @@ -237,7 +237,7 @@ S298 = (34.3094,'cal/(mol*K)','+|-',1.38248), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -248,7 +248,7 @@ entry( index = 12, label = "CJ2_singlet-ClCs", - group = + group = """ 1 * C u0 p1 {2,S} {3,S} 2 Cl u0 p3 {1,S} @@ -261,7 +261,7 @@ S298 = (37.4779,'cal/(mol*K)','+|-',0.873103), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -272,7 +272,7 @@ entry( index = 13, label = "CJ2_singlet-ClCO", - group = + group = """ 1 * C u0 p1 {2,S} {3,S} 2 CO u0 {1,S} {4,D} @@ -281,7 +281,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -290,7 +290,7 @@ entry( index = 14, label = "CJ2_singlet-ClO", - group = + group = """ 1 * C u0 p1 {2,S} {3,[S,D]} 2 Cl u0 p3 {1,S} @@ -303,7 +303,7 @@ S298 = (31.8433,'cal/(mol*K)','+|-',0.870836), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -314,14 +314,14 @@ entry( index = 15, label = "CJ2_singlet-Br", - group = + group = """ 1 * C u0 p1 {2,S} 2 Br u0 p3 {1,S} """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -330,7 +330,7 @@ entry( index = 16, label = "CJ2_singlet-BrBr", - group = + group = """ 1 * C u0 p1 {2,S} {3,S} 2 Br u0 p3 {1,S} @@ -343,7 +343,7 @@ S298 = (70.3965,'cal/(mol*K)','+|-',1.93805), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -354,7 +354,7 @@ entry( index = 17, label = "CJ2_singlet-BrC", - group = + group = """ 1 * C u0 p1 {2,S} {3,S} 2 Br u0 p3 {1,S} @@ -367,7 +367,7 @@ S298 = (36.9649,'cal/(mol*K)','+|-',1.38152), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -378,7 +378,7 @@ entry( index = 18, label = "CJ2_singlet-BrCs", - group = + group = """ 1 * C u0 p1 {2,S} {3,S} 2 Br u0 p3 {1,S} @@ -391,7 +391,7 @@ S298 = (40.0387,'cal/(mol*K)','+|-',0.973838), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -402,7 +402,7 @@ entry( index = 19, label = "CJ2_singlet-BrCO", - group = + group = """ 1 * C u0 p1 {2,S} {3,S} 2 CO u0 {1,S} {4,D} @@ -411,7 +411,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -420,7 +420,7 @@ entry( index = 20, label = "CJ2_singlet-BrO", - group = + group = """ 1 * C u0 p1 {2,S} {3,[S,D]} 2 Br u0 p3 {1,S} @@ -433,7 +433,7 @@ S298 = (34.4774,'cal/(mol*K)','+|-',0.871488), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -444,7 +444,7 @@ entry( index = 21, label = "CsJ2_singlet-HH", - group = + group = """ 1 * C2s u0 p1 {2,S} {3,S} 2 H u0 {1,S} @@ -457,7 +457,7 @@ S298 = (45.144,'cal/(mol*K)'), ), shortDesc = """Fitted to DFT_QCI_thermo library""", - longDesc = + longDesc = """ Fitted to RQCISD(T)/cc-PV(infinity)(Q)Z calculations of: @@ -469,7 +469,7 @@ entry( index = 22, label = "CsJ2_singlet-OsH", - group = + group = """ 1 * C2s u0 p1 {2,S} {3,S} 2 O2s u0 {1,S} @@ -482,7 +482,7 @@ S298 = (23.749,'cal/(mol*K)'), ), shortDesc = """Fitted to DFT_QCI_thermo library""", - longDesc = + longDesc = """ Fitted to RQCISD(T)/cc-PV(infinity)(Q)Z calculations of: @@ -494,7 +494,7 @@ entry( index = 23, label = "CdJ2_singlet-Od", - group = + group = """ 1 * C2d u0 p1 {2,D} 2 O2d u0 p2 {1,D} @@ -506,7 +506,7 @@ S298 = (-6.47,'cal/(mol*K)'), ), shortDesc = """Calculated in relation to formaldehyde from NIST values""", - longDesc = + longDesc = """ """, @@ -515,7 +515,7 @@ entry( index = 24, label = "CdJ2_singlet-Sd", - group = + group = """ 1 * C2d u0 p1 {2,D} 2 S2d u0 p2 {1,D} @@ -527,7 +527,7 @@ S298 = (-6.23,'cal/(mol*K)'), ), shortDesc = """CBS-QB3 GA 1D-HR Aaron Vandeputte 2009""", - longDesc = + longDesc = """ """, @@ -536,7 +536,7 @@ entry( index = 25, label = "CdJ2_singlet-(Cdd-Od)", - group = + group = """ 1 Cdd u0 {2,D} {3,D} 2 * C2d u0 p1 {1,D} @@ -549,7 +549,7 @@ S298 = (53.61,'cal/(mol*K)'), ), shortDesc = """Fitted to DFT_QCI_thermo library""", - longDesc = + longDesc = """ Fitted to RQCISD(T)/cc-PV(infinity)(Q)Z calculations of: @@ -561,7 +561,7 @@ entry( index = 26, label = "CsJ2_singlet-CH", - group = + group = """ 1 * C2s u0 p1 {2,S} {3,S} 2 C u0 {1,S} @@ -569,7 +569,7 @@ """, thermo = 'CsJ2_singlet-CsH', shortDesc = """Branch for singlet carbenes single-bonded to one carbon and one hydrogen""", - longDesc = + longDesc = """ """, @@ -578,7 +578,7 @@ entry( index = 27, label = "CsJ2_singlet-CsH", - group = + group = """ 1 * C2s u0 p1 {2,S} {3,S} 2 Cs u0 {1,S} @@ -591,7 +591,7 @@ S298 = (29.684,'cal/(mol*K)'), ), shortDesc = """Fitted to DFT_QCI_thermo library""", - longDesc = + longDesc = """ Fitted to RQCISD(T)/cc-PV(infinity)(Q)Z calculations of: @@ -603,7 +603,7 @@ entry( index = 28, label = "CsJ2_singlet-CtH", - group = + group = """ 1 * C2s u0 p1 {2,S} {3,S} 2 Ct u0 {1,S} @@ -616,7 +616,7 @@ S298 = (28.407,'cal/(mol*K)'), ), shortDesc = """Fitted to DFT_QCI_thermo library""", - longDesc = + longDesc = """ Fitted to RQCISD(T)/cc-PV(infinity)(Q)Z calculations of: @@ -628,14 +628,14 @@ entry( index = 29, label = "CdJ2_singlet-Cd", - group = + group = """ 1 C u0 {2,D} 2 * C2d u0 p1 {1,D} """, thermo = 'CdJ2_singlet-Cds', shortDesc = """Branch for singlet carbenes double-bonded to one carbon""", - longDesc = + longDesc = """ """, @@ -644,7 +644,7 @@ entry( index = 30, label = "CdJ2_singlet-Cds", - group = + group = """ 1 Cd u0 {2,D} 2 * C2d u0 p1 {1,D} @@ -656,7 +656,7 @@ S298 = (26.864,'cal/(mol*K)'), ), shortDesc = """Fitted to DFT_QCI_thermo library""", - longDesc = + longDesc = """ Fitted to RQCISD(T)/cc-PV(infinity)(Q)Z calculations of: @@ -668,7 +668,7 @@ entry( index = 31, label = "CdJ2_singlet-(Cdd-Cds)", - group = + group = """ 1 Cdd u0 {2,D} {3,D} 2 * C2d u0 p1 {1,D} @@ -681,7 +681,7 @@ S298 = (26.434,'cal/(mol*K)'), ), shortDesc = """Fitted to DFT_QCI_thermo library""", - longDesc = + longDesc = """ Fitted to RQCISD(T)/cc-PV(infinity)(Q)Z calculations of: @@ -693,7 +693,7 @@ entry( index = 32, label = "CsJ2_singlet-(Cds-Cds-Cds-C)C", - group = + group = """ 1 C u0 {2,D} 2 Cd u0 {1,D} {6,S} @@ -704,7 +704,7 @@ """, thermo = 'CsJ2_singlet-(Cds-Cds-Cds-Cds)Cs_6_ring', shortDesc = """Branch for singlet carbenes delocalized over two conjugated carbon double bonds""", - longDesc = + longDesc = """ """, @@ -713,7 +713,7 @@ entry( index = 33, label = "CsJ2_singlet-(Cds-Cds-Cds-Cds)Cs_5_ring", - group = + group = """ 1 Cd u0 {2,D} 2 Cd u0 {1,D} {3,S} {6,S} @@ -729,7 +729,7 @@ S298 = (10.325,'cal/(mol*K)'), ), shortDesc = """Fitted to DFT_QCI_thermo library""", - longDesc = + longDesc = """ Fitted to RQCISD(T)/cc-PV(infinity)(Q)Z calculations of: @@ -741,7 +741,7 @@ entry( index = 34, label = "CsJ2_singlet-(Cds-Cds-Cds-Cds)Cs_6_ring", - group = + group = """ 1 Cd u0 {2,D} {3,S} 2 Cd u0 {1,D} {6,S} @@ -757,7 +757,7 @@ S298 = (12.963,'cal/(mol*K)'), ), shortDesc = """Fitted to DFT_QCI_thermo library""", - longDesc = + longDesc = """ Fitted to RQCISD(T)/cc-PV(infinity)(Q)Z calculations of: @@ -769,7 +769,7 @@ entry( index = 35, label = "CtJ2_singlet-N5tc", - group = + group = """ 1 * C2tc u0 p1 {2,T} 2 N5tc u0 p0 {1,T} @@ -781,7 +781,7 @@ S298 = (33.093,'cal/(mol*K)','+|-',3.49275), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -792,7 +792,7 @@ entry( index = 36, label = "CsJ2_singlet-N5tc", - group = + group = """ 1 * C2sc u0 p1 {2,S} 2 N5tc u0 p0 {1,S} @@ -804,7 +804,7 @@ S298 = (5.55483,'cal/(mol*K)','+|-',4.1638), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -815,7 +815,7 @@ entry( index = 37, label = "C2tc-O4tc", - group = + group = """ 1 O4tc u0 {2,T} 2 * C2tc u0 p1 c-1 {1,T} @@ -827,7 +827,7 @@ S298 = (98.7601,'J/(mol*K)','+|-',0.394632), ), shortDesc = """Group added & fitted from RMG thermo libraries by Hao-Wei Pang""", - longDesc = + longDesc = """ Fitted from following species using Ridge regression @@ -844,7 +844,7 @@ entry( index = 38, label = "C2dc-O4dcH", - group = + group = """ 1 * C2dc u0 p1 c-1 {2,D} {3,S} 2 O4dc u0 {1,D} @@ -857,7 +857,7 @@ S298 = (112.54,'J/(mol*K)','+|-',0.522049), ), shortDesc = """Group added & fitted from RMG thermo libraries by Hao-Wei Pang""", - longDesc = + longDesc = """ Fitted from following species using Ridge regression @@ -871,7 +871,7 @@ entry( index = 39, label = "C2d-N3d", - group = + group = """ 1 N3d u0 {2,D} 2 * C2d u0 p1 c0 {1,D} @@ -883,7 +883,7 @@ S298 = (102.382,'J/(mol*K)','+|-',1.0441), ), shortDesc = """Group added & fitted from RMG thermo libraries by Hao-Wei Pang""", - longDesc = + longDesc = """ Fitted from following species using Ridge regression @@ -894,7 +894,7 @@ entry( index = 40, label = "C2s-CdCd", - group = + group = """ 1 * C2s u0 p1 c0 {2,S} {3,S} 2 Cd u0 {1,S} @@ -907,7 +907,7 @@ S298 = (20.444,'J/(mol*K)','+|-',0.417639), ), shortDesc = """Group added & fitted from RMG thermo libraries by Hao-Wei Pang""", - longDesc = + longDesc = """ Fitted from following species using Ridge regression @@ -918,13 +918,13 @@ entry( index = 41, label = "Cbf", - group = + group = """ 1 * Cbf u0 """, thermo = 'Cbf-CbCbCbf', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -933,7 +933,7 @@ entry( index = 42, label = "Cbf-CbCbCbf", - group = + group = """ 1 * Cbf u0 {2,B} {3,B} {4,B} 2 Cb u0 {1,B} @@ -947,7 +947,7 @@ S298 = (-5,'cal/(mol*K)','+|-',0.1), ), shortDesc = """Cbf-CbfCbCb STEIN and FAHR; J. PHYS. CHEM. 1985, 89, 17, 3714""", - longDesc = + longDesc = """ """, @@ -956,7 +956,7 @@ entry( index = 43, label = "Cbf-CbCbfCbf", - group = + group = """ 1 * Cbf u0 {2,B} {3,B} {4,B} 2 Cb u0 {1,B} @@ -970,7 +970,7 @@ S298 = (-5,'cal/(mol*K)','+|-',0.15), ), shortDesc = """Cbf-CbfCbfCb STEIN and FAHR; J. PHYS. CHEM. 1985, 89, 17, 3714""", - longDesc = + longDesc = """ """, @@ -979,7 +979,7 @@ entry( index = 44, label = "Cbf-CbfCbfCbf", - group = + group = """ 1 * Cbf u0 p0 c0 {2,B} {3,B} {6,B} 2 Cbf u0 p0 c0 {1,B} {4,B} {5,B} @@ -1005,7 +1005,7 @@ S298 = (1.8,'cal/(mol*K)','+|-',0.15), ), shortDesc = """Cbf-CbfCbfCbf STEIN and FAHR; J. PHYS. CHEM. 1985, 89, 17, 3714""", - longDesc = + longDesc = """ The smallest PAH that can have Cbf-CbfCbfCbf is pyrene. Currently the database is restricted that any group with more three Cbf atoms must have all benzene rings explicitly written out. @@ -1017,13 +1017,13 @@ entry( index = 45, label = "Cb", - group = + group = """ 1 * Cb u0 """, thermo = 'Cb-Cs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -1032,7 +1032,7 @@ entry( index = 46, label = "Cb-H", - group = + group = """ 1 * Cb u0 {2,S} 2 H u0 {1,S} @@ -1044,7 +1044,7 @@ S298 = (11.53,'cal/(mol*K)','+|-',0.12), ), shortDesc = """Cb-H BENSON""", - longDesc = + longDesc = """ """, @@ -1053,7 +1053,7 @@ entry( index = 47, label = "Cb-O2s", - group = + group = """ 1 * Cb u0 {2,S} 2 O2s u0 {1,S} @@ -1065,7 +1065,7 @@ S298 = (-10.2,'cal/(mol*K)','+|-',0.1), ), shortDesc = """Cb-O BENSON Cp1500=3D Cp1000*(Cp1500/Cp1000: Cb/Cd)""", - longDesc = + longDesc = """ """, @@ -1074,7 +1074,7 @@ entry( index = 48, label = "Cb-S", - group = + group = """ 1 * Cb u0 {2,S} 2 S u0 {1,S} @@ -1086,7 +1086,7 @@ S298 = (-0.62,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -1095,14 +1095,14 @@ entry( index = 49, label = "Cb-C", - group = + group = """ 1 * Cb u0 {2,S} 2 C u0 {1,S} """, thermo = 'Cb-Cs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -1111,7 +1111,7 @@ entry( index = 50, label = "Cb-Cs", - group = + group = """ 1 * Cb u0 {2,S} 2 Cs u0 {1,S} @@ -1123,7 +1123,7 @@ S298 = (-7.69,'cal/(mol*K)','+|-',0.1), ), shortDesc = """Cb-Cs BENSON""", - longDesc = + longDesc = """ """, @@ -1132,14 +1132,14 @@ entry( index = 51, label = "Cb-Cds", - group = + group = """ 1 * Cb u0 {2,S} 2 [Cd,CO,CS] u0 {1,S} """, thermo = 'Cb-(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -1148,7 +1148,7 @@ entry( index = 52, label = "Cb-(Cds-O2d)", - group = + group = """ 1 * Cb u0 {2,S} 2 CO u0 {1,S} {3,D} @@ -1161,7 +1161,7 @@ S298 = (-7.8,'cal/(mol*K)','+|-',0.1), ), shortDesc = """Enthalpy from Cb-CO, entropies and heat capacities assigned value of Cb-Cd""", - longDesc = + longDesc = """ """, @@ -1170,7 +1170,7 @@ entry( index = 53, label = "Cb-(Cds-Cd)", - group = + group = """ 1 Cd u0 {2,S} {3,D} 2 * Cb u0 {1,S} @@ -1178,7 +1178,7 @@ """, thermo = 'Cb-(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -1187,7 +1187,7 @@ entry( index = 54, label = "Cb-(Cds-Cds)", - group = + group = """ 1 Cd u0 {2,S} {3,D} 2 * Cb u0 {1,S} @@ -1200,7 +1200,7 @@ S298 = (-7.8,'cal/(mol*K)','+|-',0.1), ), shortDesc = """Cb-Cd STEIN and FAHR; J. PHYS. CHEM. 1985, 89, 17, 3714""", - longDesc = + longDesc = """ """, @@ -1209,7 +1209,7 @@ entry( index = 55, label = "Cb-(Cds-Cdd)", - group = + group = """ 1 Cd u0 {2,S} {3,D} 2 * Cb u0 {1,S} @@ -1217,7 +1217,7 @@ """, thermo = 'Cb-(Cds-Cdd-Cd)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -1226,7 +1226,7 @@ entry( index = 56, label = "Cb-(Cds-Cdd-O2d)", - group = + group = """ 1 * Cb u0 {2,S} 2 Cd u0 {1,S} {3,D} @@ -1235,7 +1235,7 @@ """, thermo = 'Cb-(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -1244,7 +1244,7 @@ entry( index = 57, label = "Cb-(Cds-Cdd-S2d)", - group = + group = """ 1 * Cb u0 {2,S} 2 Cd u0 {1,S} {3,D} @@ -1253,7 +1253,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -1262,7 +1262,7 @@ entry( index = 58, label = "Cb-(Cds-Cdd-Cd)", - group = + group = """ 1 Cd u0 {2,D} {3,S} 2 Cdd u0 {1,D} {4,D} @@ -1271,7 +1271,7 @@ """, thermo = 'Cb-(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -1280,7 +1280,7 @@ entry( index = 59, label = "Cb-((CbH)(CddH)CbCd)((H)CbH)(CddH)CbCbCd", - group = + group = """ 1 * Cb u0 p0 c0 {2,B} {3,B} {5,S} 2 Cb u0 {1,B} {4,B} {6,S} @@ -1305,7 +1305,7 @@ S298 = (6.11734,'J/(mol*K)','+|-',1.12453), ), shortDesc = """Group added & fitted from RMG thermo libraries by Hao-Wei Pang""", - longDesc = + longDesc = """ Fitted from following species using Ridge regression @@ -1316,7 +1316,7 @@ entry( index = 60, label = "Cb-((CbH)CbH)((Cdd)CddH)((H)CbH)CbCbCd", - group = + group = """ 1 * Cb u0 p0 c0 {2,B} {3,B} {4,S} 2 Cb u0 {1,B} {5,B} {9,S} @@ -1340,7 +1340,7 @@ S298 = (-0.414307,'J/(mol*K)','+|-',1.46174), ), shortDesc = """Group added & fitted from RMG thermo libraries by Hao-Wei Pang""", - longDesc = + longDesc = """ Fitted from following species using Ridge regression @@ -1351,7 +1351,7 @@ entry( index = 61, label = "Cb-Ct", - group = + group = """ 1 * Cb u0 {2,S} 2 Ct u0 {1,S} @@ -1363,7 +1363,7 @@ S298 = (-7.8,'cal/(mol*K)','+|-',0.15), ), shortDesc = """Cb-Ct STEIN and FAHR; J. PHYS. CHEM. 1985, 89, 17, 3714""", - longDesc = + longDesc = """ """, @@ -1372,7 +1372,7 @@ entry( index = 62, label = "Cb-(CtN3t)", - group = + group = """ 1 * Cb u0 {2,S} 2 Ct u0 {1,S} {3,T} @@ -1385,7 +1385,7 @@ S298 = (20.5,'cal/(mol*K)'), ), shortDesc = """""", - longDesc = + longDesc = """ """, @@ -1394,7 +1394,7 @@ entry( index = 63, label = "Cb-Cb", - group = + group = """ 1 * Cb u0 {2,S} 2 Cb u0 {1,S} @@ -1406,7 +1406,7 @@ S298 = (-8.64,'cal/(mol*K)','+|-',0.15), ), shortDesc = """Cb-Cb BENSON""", - longDesc = + longDesc = """ """, @@ -1415,7 +1415,7 @@ entry( index = 64, label = "Cb-F", - group = + group = """ 1 * Cb u0 {2,S} 2 F1s u0 {1,S} @@ -1427,7 +1427,7 @@ S298 = (15.7765,'cal/(mol*K)'), ), shortDesc = """""", - longDesc = + longDesc = """ Derived from C6H5F in halogens thermo library """, @@ -1436,7 +1436,7 @@ entry( index = 65, label = "Cb-Cl", - group = + group = """ 1 * Cb u0 {2,S} 2 Cl1s u0 {1,S} @@ -1448,7 +1448,7 @@ S298 = (18.5799,'cal/(mol*K)'), ), shortDesc = """""", - longDesc = + longDesc = """ Derived from C6H5Cl in halogens thermo library """, @@ -1457,7 +1457,7 @@ entry( index = 66, label = "Cb-Br", - group = + group = """ 1 * Cb u0 {2,S} 2 Br1s u0 {1,S} @@ -1469,7 +1469,7 @@ S298 = (21.3969,'cal/(mol*K)'), ), shortDesc = """""", - longDesc = + longDesc = """ Derived from C6H5Br in halogens thermo library """, @@ -1478,7 +1478,7 @@ entry( index = 67, label = "Cb-I", - group = + group = """ 1 * Cb u0 {2,S} 2 I1s u0 {1,S} @@ -1490,7 +1490,7 @@ S298 = (23.7,'cal/(mol*K)'), ), shortDesc = """Cb-I BENSON""", - longDesc = + longDesc = """ Thermochemical Kinetics 2nd Ed., by Sidney Benson (Table A4, p.281) Cpdata at 1500K was not in the book, Cpdata at 1500K = Cpdata at 1000K + 0.2 @@ -1500,7 +1500,7 @@ entry( index = 68, label = "Cb-N3s", - group = + group = """ 1 * Cb u0 {2,S} 2 N3s u0 {1,S} @@ -1512,7 +1512,7 @@ S298 = (-9.69,'cal/(mol*K)'), ), shortDesc = """""", - longDesc = + longDesc = """ """, @@ -1521,13 +1521,13 @@ entry( index = 69, label = "Ct", - group = + group = """ 1 * Ct u0 """, thermo = 'Ct-CtCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -1536,7 +1536,7 @@ entry( index = 70, label = "CtBrC", - group = + group = """ 1 * Ct u0 {2,S} {3,T} 2 Br u0 {1,S} @@ -1549,7 +1549,7 @@ S298 = (36.0814,'cal/(mol*K)','+|-',0.281301), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -1562,7 +1562,7 @@ entry( index = 71, label = "CtCCl", - group = + group = """ 1 * Ct u0 {2,S} {3,T} 2 Cl u0 {1,S} @@ -1575,7 +1575,7 @@ S298 = (34.0295,'cal/(mol*K)','+|-',0.221361), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -1588,7 +1588,7 @@ entry( index = 72, label = "CtCF", - group = + group = """ 1 * Ct u0 {2,S} {3,T} 2 F u0 {1,S} @@ -1601,7 +1601,7 @@ S298 = (31.6862,'cal/(mol*K)','+|-',0.166032), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -1615,7 +1615,7 @@ entry( index = 73, label = "Ct-CtH", - group = + group = """ 1 * Ct u0 {2,T} {3,S} 2 Ct u0 {1,T} @@ -1628,7 +1628,7 @@ S298 = (24.7,'cal/(mol*K)','+|-',0.07), ), shortDesc = """Ct-H STEIN and FAHR; J. PHYS. CHEM. 1985, 89, 17, 3714""", - longDesc = + longDesc = """ """, @@ -1637,7 +1637,7 @@ entry( index = 74, label = "Ct-StH", - group = + group = """ 1 * Ct u0 {2,T} {3,S} 2 [S4t,S6t,S6td] u0 {1,T} @@ -1650,7 +1650,7 @@ S298 = (-9.54,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ """, @@ -1659,7 +1659,7 @@ entry( index = 75, label = "Ct-CtOs", - group = + group = """ 1 * Ct u0 {2,T} {3,S} 2 Ct u0 {1,T} @@ -1672,7 +1672,7 @@ S298 = (4.91,'cal/(mol*K)','+|-',0.09), ), shortDesc = """Ct-O MELIUS / hc#coh !!!WARNING! Cp1500 value taken as Cp1000""", - longDesc = + longDesc = """ """, @@ -1681,7 +1681,7 @@ entry( index = 76, label = "Ct-CtS", - group = + group = """ 1 * Ct u0 {2,T} {3,S} 2 Ct u0 {1,T} @@ -1689,7 +1689,7 @@ """, thermo = 'Ct-CtS2', shortDesc = """CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", - longDesc = + longDesc = """ """, @@ -1698,7 +1698,7 @@ entry( index = 77, label = "Ct-CtS2", - group = + group = """ 1 * Ct u0 {2,T} {3,S} 2 Ct u0 {1,T} @@ -1711,7 +1711,7 @@ S298 = (14.57,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ """, @@ -1720,7 +1720,7 @@ entry( index = 78, label = "Ct-CtS4", - group = + group = """ 1 * Ct u0 {2,T} {3,S} 2 Ct u0 {1,T} @@ -1733,7 +1733,7 @@ S298 = (12.4,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ """, @@ -1742,7 +1742,7 @@ entry( index = 79, label = "Ct-CtS6", - group = + group = """ 1 * Ct u0 {2,T} {3,S} 2 Ct u0 {1,T} @@ -1755,7 +1755,7 @@ S298 = (6.32,'cal/(mol*K)'), ), shortDesc = """CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", - longDesc = + longDesc = """ """, @@ -1764,7 +1764,7 @@ entry( index = 80, label = "Ct-CtC", - group = + group = """ 1 * Ct u0 {2,T} {3,S} 2 Ct u0 {1,T} @@ -1772,7 +1772,7 @@ """, thermo = 'Ct-CtCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -1781,7 +1781,7 @@ entry( index = 81, label = "Ct-CtCs", - group = + group = """ 1 * Ct u0 {2,T} {3,S} 2 Ct u0 {1,T} @@ -1794,7 +1794,7 @@ S298 = (6.35,'cal/(mol*K)','+|-',0.09), ), shortDesc = """Ct-Cs STEIN and FAHR; J. PHYS. CHEM. 1985, 89, 17, 3714""", - longDesc = + longDesc = """ """, @@ -1803,7 +1803,7 @@ entry( index = 82, label = "Ct-CtCds", - group = + group = """ 1 * Ct u0 {2,T} {3,S} 2 Ct u0 {1,T} @@ -1811,7 +1811,7 @@ """, thermo = 'Ct-Ct(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -1820,7 +1820,7 @@ entry( index = 83, label = "Ct-Ct(Cds-O2d)", - group = + group = """ 1 * Ct u0 {2,S} {3,T} 2 CO u0 {1,S} {4,D} @@ -1829,7 +1829,7 @@ """, thermo = 'Ct-CtCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -1838,7 +1838,7 @@ entry( index = 84, label = "Ct-Ct(Cds-Cd)", - group = + group = """ 1 * Ct u0 {2,S} {3,T} 2 Cd u0 {1,S} {4,D} @@ -1847,7 +1847,7 @@ """, thermo = 'Ct-Ct(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -1856,7 +1856,7 @@ entry( index = 85, label = "Ct-Ct(Cds-Cds)", - group = + group = """ 1 * Ct u0 {2,S} {3,T} 2 Cd u0 {1,S} {4,D} @@ -1870,7 +1870,7 @@ S298 = (6.43,'cal/(mol*K)','+|-',0.09), ), shortDesc = """Ct-Cd STEIN and FAHR; J. PHYS. CHEM. 1985, 89, 17, 3714""", - longDesc = + longDesc = """ """, @@ -1879,7 +1879,7 @@ entry( index = 86, label = "Ct-Ct(Cds-Cdd)", - group = + group = """ 1 * Ct u0 {2,S} {3,T} 2 Cd u0 {1,S} {4,D} @@ -1888,7 +1888,7 @@ """, thermo = 'Ct-Ct(Cds-Cdd-Cd)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -1897,7 +1897,7 @@ entry( index = 87, label = "Ct-Ct(Cds-Cdd-O2d)", - group = + group = """ 1 * Ct u0 {2,T} {3,S} 2 Ct u0 {1,T} @@ -1907,7 +1907,7 @@ """, thermo = 'Ct-Ct(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -1916,7 +1916,7 @@ entry( index = 88, label = "Ct-Ct(Cds-Cdd-S2d)", - group = + group = """ 1 * Ct u0 {2,T} {3,S} 2 Ct u0 {1,T} @@ -1926,7 +1926,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -1935,7 +1935,7 @@ entry( index = 89, label = "Ct-Ct(Cds-Cdd-Cd)", - group = + group = """ 1 * Ct u0 {2,T} {3,S} 2 Ct u0 {1,T} @@ -1945,7 +1945,7 @@ """, thermo = 'Ct-Ct(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -1954,7 +1954,7 @@ entry( index = 90, label = "Ct-CtCt", - group = + group = """ 1 * Ct u0 {2,T} {3,S} 2 Ct u0 {1,T} @@ -1967,7 +1967,7 @@ S298 = (5.88,'cal/(mol*K)','+|-',0.09), ), shortDesc = """Ct-Ct STEIN and FAHR; J. PHYS. CHEM. 1985, 89, 17, 3714""", - longDesc = + longDesc = """ """, @@ -1976,7 +1976,7 @@ entry( index = 91, label = "Ct-Ct(CtN3t)", - group = + group = """ 1 * Ct u0 {2,S} {3,T} 2 Ct u0 {1,S} {4,T} @@ -1990,7 +1990,7 @@ S298 = (34.96,'cal/(mol*K)','+|-',1.0464), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -2002,7 +2002,7 @@ entry( index = 92, label = "Ct-CtCb", - group = + group = """ 1 * Ct u0 {2,T} {3,S} 2 Ct u0 {1,T} @@ -2015,7 +2015,7 @@ S298 = (6.43,'cal/(mol*K)','+|-',0.09), ), shortDesc = """Ct-Cb STEIN and FAHR; J. PHYS. CHEM. 1985, 89, 17, 3714""", - longDesc = + longDesc = """ """, @@ -2024,7 +2024,7 @@ entry( index = 93, label = "Ct-HN", - group = + group = """ 1 * Ct u0 {2,S} {3,T} 2 H u0 {1,S} @@ -2032,7 +2032,7 @@ """, thermo = None, shortDesc = """Derived from nitrogen species in RMG thermo libraries""", - longDesc = + longDesc = """ """, @@ -2041,7 +2041,7 @@ entry( index = 94, label = "Ct-HN5tc", - group = + group = """ 1 * Ct u0 {2,S} {3,T} 2 H u0 {1,S} @@ -2054,7 +2054,7 @@ S298 = (59.5485,'cal/(mol*K)','+|-',2.94866), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -2065,7 +2065,7 @@ entry( index = 95, label = "Ct-NtN", - group = + group = """ 1 * Ct u0 {2,S} {3,T} 2 N u0 {1,S} @@ -2073,7 +2073,7 @@ """, thermo = None, shortDesc = """Derived from nitrogen species in RMG thermo libraries""", - longDesc = + longDesc = """ """, @@ -2082,7 +2082,7 @@ entry( index = 96, label = "Ct-N5tcN", - group = + group = """ 1 * Ct u0 {2,T} {3,S} 2 N5tc u0 {1,T} @@ -2095,7 +2095,7 @@ S298 = (39.8157,'cal/(mol*K)','+|-',1.39954), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -2106,7 +2106,7 @@ entry( index = 97, label = "Ct-N3tN", - group = + group = """ 1 * Ct u0 {2,T} {3,S} 2 N3t u0 {1,T} @@ -2119,7 +2119,7 @@ S298 = (31.6607,'cal/(mol*K)','+|-',1.24985), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -2130,7 +2130,7 @@ entry( index = 98, label = "Ct-N3tN3s", - group = + group = """ 1 * Ct u0 {2,T} {3,S} 2 N3t u0 {1,T} @@ -2143,7 +2143,7 @@ S298 = (32.0261,'cal/(mol*K)','+|-',1.09387), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -2155,7 +2155,7 @@ entry( index = 99, label = "Ct-NtO", - group = + group = """ 1 * Ct u0 {2,S} {3,T} 2 O u0 {1,S} @@ -2163,7 +2163,7 @@ """, thermo = None, shortDesc = """Derived from nitrogen species in RMG thermo libraries""", - longDesc = + longDesc = """ """, @@ -2172,7 +2172,7 @@ entry( index = 100, label = "Ct-N3tO", - group = + group = """ 1 * Ct u0 {2,S} {3,T} 2 O u0 {1,S} @@ -2180,7 +2180,7 @@ """, thermo = None, shortDesc = """Derived from nitrogen species in RMG thermo libraries""", - longDesc = + longDesc = """ """, @@ -2189,7 +2189,7 @@ entry( index = 101, label = "Ct-N3tOs", - group = + group = """ 1 * Ct u0 {2,T} {3,S} 2 N3t u0 {1,T} @@ -2202,7 +2202,7 @@ S298 = (30.5008,'cal/(mol*K)','+|-',0.661758), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -2213,7 +2213,7 @@ entry( index = 102, label = "Ct-N5tcO", - group = + group = """ 1 * Ct u0 {2,S} {3,T} 2 O u0 {1,S} @@ -2226,7 +2226,7 @@ S298 = (38.0611,'cal/(mol*K)','+|-',1.48179), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -2237,7 +2237,7 @@ entry( index = 103, label = "Ct-NtC", - group = + group = """ 1 * Ct u0 {2,T} {3,S} 2 N u0 {1,T} @@ -2245,7 +2245,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -2254,7 +2254,7 @@ entry( index = 104, label = "Ct-N5tcC", - group = + group = """ 1 * Ct u0 {2,T} {3,S} 2 N5tc u0 {1,T} @@ -2262,7 +2262,7 @@ """, thermo = None, shortDesc = """Derived from nitrogen species in RMG thermo libraries""", - longDesc = + longDesc = """ """, @@ -2271,7 +2271,7 @@ entry( index = 105, label = "Ct-(N5tcO)C", - group = + group = """ 1 * Ct u0 {2,T} {3,S} 2 N5tc u0 {1,T} {4,S} @@ -2285,7 +2285,7 @@ S298 = (37.3977,'cal/(mol*K)','+|-',1.00295), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -2296,7 +2296,7 @@ entry( index = 106, label = "Ct-N3tC", - group = + group = """ 1 * Ct u0 {2,T} {3,S} 2 N3t u0 {1,T} @@ -2309,7 +2309,7 @@ S298 = (31.9401,'cal/(mol*K)','+|-',2.94866), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -2320,7 +2320,7 @@ entry( index = 107, label = "Ct-N3tCb", - group = + group = """ 1 * Ct u0 {2,T} {3,S} 2 N3t u0 {1,T} @@ -2333,7 +2333,7 @@ S298 = (0,'J/(mol*K)'), ), shortDesc = """""", - longDesc = + longDesc = """ """, @@ -2342,7 +2342,7 @@ entry( index = 108, label = "Ct-N3tCO", - group = + group = """ 1 * Ct u0 {2,S} {3,T} 2 CO u0 {1,S} {4,D} @@ -2356,7 +2356,7 @@ S298 = (29.7492,'cal/(mol*K)','+|-',1.0527), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -2368,7 +2368,7 @@ entry( index = 109, label = "Ct-N3tCt", - group = + group = """ 1 * Ct u0 {2,T} {3,S} 2 N3t u0 {1,T} @@ -2381,7 +2381,7 @@ S298 = (28.9487,'cal/(mol*K)','+|-',1.33488), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -2392,7 +2392,7 @@ entry( index = 110, label = "Ct-CtCt(N3t)", - group = + group = """ 1 * Ct u0 {2,S} {3,T} 2 Ct u0 {1,S} {4,T} @@ -2406,7 +2406,7 @@ S298 = (0,'J/(mol*K)'), ), shortDesc = """""", - longDesc = + longDesc = """ """, @@ -2415,7 +2415,7 @@ entry( index = 111, label = "Ct-N3tCd", - group = + group = """ 1 * Ct u0 {2,T} {3,S} 2 N3t u0 {1,T} @@ -2428,7 +2428,7 @@ S298 = (30.9581,'cal/(mol*K)','+|-',0.654684), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -2441,7 +2441,7 @@ entry( index = 112, label = "Ct-N3tCs", - group = + group = """ 1 * Ct u0 {2,T} {3,S} 2 N3t u0 {1,T} @@ -2454,7 +2454,7 @@ S298 = (29.9778,'cal/(mol*K)','+|-',0.327296), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -2469,7 +2469,7 @@ entry( index = 113, label = "Ct-N3tCs(HHH)", - group = + group = """ 1 Cs u0 {2,S} {3,S} {4,S} {5,S} 2 * Ct u0 {1,S} {6,T} @@ -2485,7 +2485,7 @@ S298 = (0,'cal/(mol*K)'), ), shortDesc = """""", - longDesc = + longDesc = """ """, @@ -2494,7 +2494,7 @@ entry( index = 114, label = "Ct-CtN", - group = + group = """ 1 * Ct u0 {2,T} {3,S} 2 Ct u0 {1,T} @@ -2507,7 +2507,7 @@ S298 = (8.19713,'cal/(mol*K)','+|-',3.36656), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -2518,7 +2518,7 @@ entry( index = 115, label = "Ct-CtN3sd", - group = + group = """ 1 * Ct u0 {2,T} {3,S} 2 Ct u0 {1,T} @@ -2531,7 +2531,7 @@ S298 = (8.12398,'cal/(mol*K)','+|-',1.01101), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -2542,7 +2542,7 @@ entry( index = 116, label = "Ct-CtN5sdtc", - group = + group = """ 1 * Ct u0 {2,T} {3,S} 2 Ct u0 {1,T} @@ -2555,7 +2555,7 @@ S298 = (8.50797,'cal/(mol*K)','+|-',2.00286), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -2566,7 +2566,7 @@ entry( index = 117, label = "Ct-CtNOO", - group = + group = """ 1 N5dc u0 {2,S} {3,D} {4,S} 2 * Ct u0 {1,S} {5,T} @@ -2581,7 +2581,7 @@ S298 = (6.23492,'cal/(mol*K)','+|-',1.73864), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -2593,13 +2593,13 @@ entry( index = 118, label = "Cdd", - group = + group = """ 1 * Cdd u0 """, thermo = 'Cdd-CdsCds', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -2608,7 +2608,7 @@ entry( index = 119, label = "Cdd-OdOd", - group = + group = """ 1 * Cdd u0 {2,D} {3,D} 2 O2d u0 {1,D} @@ -2621,7 +2621,7 @@ S298 = (52.46,'cal/(mol*K)','+|-',0.002), ), shortDesc = """CHEMKIN DATABASE: S(group) = S(CO2) + Rln(2)""", - longDesc = + longDesc = """ """, @@ -2630,7 +2630,7 @@ entry( index = 120, label = "Cdd-OdSd", - group = + group = """ 1 * Cdd u0 {2,D} {3,D} 2 O2d u0 {1,D} @@ -2643,7 +2643,7 @@ S298 = (55.34,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ """, @@ -2652,7 +2652,7 @@ entry( index = 121, label = "Cdd-SdSd", - group = + group = """ 1 * Cdd u0 {2,D} {3,D} 2 S u0 {1,D} @@ -2660,7 +2660,7 @@ """, thermo = 'Cdd-S2dS2d', shortDesc = """CBS-QB3 GA 1D-HR Aaron Vandeputte 2009""", - longDesc = + longDesc = """ """, @@ -2669,7 +2669,7 @@ entry( index = 122, label = "Cdd-S2dS2d", - group = + group = """ 1 * Cdd u0 {2,D} {3,D} 2 S2d u0 {1,D} @@ -2682,7 +2682,7 @@ S298 = (58.24,'cal/(mol*K)'), ), shortDesc = """CBS-QB3 GA 1D-HR Aaron Vandeputte 2009""", - longDesc = + longDesc = """ """, @@ -2691,7 +2691,7 @@ entry( index = 123, label = "Cdd-S4S4", - group = + group = """ 1 * Cdd u0 {2,D} {3,D} 2 [S4d,S4dd] u0 {1,D} @@ -2704,7 +2704,7 @@ S298 = (66.19,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ """, @@ -2713,7 +2713,7 @@ entry( index = 124, label = "Cdd-S2S4", - group = + group = """ 1 * Cdd u0 {2,D} {3,D} 2 S2d u0 {1,D} @@ -2726,7 +2726,7 @@ S298 = (65.93,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ """, @@ -2735,7 +2735,7 @@ entry( index = 125, label = "Cdd-CdOd", - group = + group = """ 1 * Cdd u0 {2,D} {3,D} 2 C u0 {1,D} @@ -2743,7 +2743,7 @@ """, thermo = 'Cdd-CdsOd', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -2752,7 +2752,7 @@ entry( index = 126, label = "Cdd-CdsOd", - group = + group = """ 1 * Cdd u0 {2,D} {3,D} 2 Cd u0 {1,D} @@ -2765,7 +2765,7 @@ S298 = (0,'cal/(mol*K)'), ), shortDesc = """O=C*=C< currently treat the adjacent C as Ck""", - longDesc = + longDesc = """ """, @@ -2774,7 +2774,7 @@ entry( index = 127, label = "Cdd-(CdN)Od", - group = + group = """ 1 * Cdd u0 {2,D} {3,D} 2 Cd u0 {1,D} {4,S} @@ -2788,7 +2788,7 @@ S298 = (35.9268,'cal/(mol*K)','+|-',3.0713), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -2799,7 +2799,7 @@ entry( index = 128, label = "Cdd-CddOd", - group = + group = """ 1 * Cdd u0 {2,D} {3,D} 2 Cdd u0 {1,D} @@ -2807,7 +2807,7 @@ """, thermo = 'Cdd-(Cdd-Cd)O2d', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -2816,7 +2816,7 @@ entry( index = 129, label = "Cdd-(Cdd-O2d)O2d", - group = + group = """ 1 * Cdd u0 {2,D} {3,D} 2 Cdd u0 {1,D} {4,D} @@ -2825,7 +2825,7 @@ """, thermo = 'Cdd-CdsOd', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -2834,7 +2834,7 @@ entry( index = 130, label = "Cdd-(Cdd-Cd)O2d", - group = + group = """ 1 * Cdd u0 {2,D} {3,D} 2 Cdd u0 {1,D} {4,D} @@ -2843,7 +2843,7 @@ """, thermo = 'Cdd-CdsOd', shortDesc = """O=C*=C= currently not defined. Assigned same value as Ca""", - longDesc = + longDesc = """ """, @@ -2852,7 +2852,7 @@ entry( index = 131, label = "Cdd-(Cdd)CddO2d", - group = + group = """ 1 * Cdd u0 p0 c0 {2,D} {3,D} 2 Cdd u0 {1,D} {4,D} @@ -2866,7 +2866,7 @@ S298 = (110.124,'J/(mol*K)','+|-',0.835278), ), shortDesc = """Group added & fitted from RMG thermo libraries by Hao-Wei Pang""", - longDesc = + longDesc = """ Fitted from following species using Ridge regression @@ -2877,7 +2877,7 @@ entry( index = 132, label = "Cdd-(CddN)Od", - group = + group = """ 1 * Cdd u0 {2,D} {3,D} 2 Cdd u0 {1,D} {4,D} @@ -2891,7 +2891,7 @@ S298 = (31.9664,'cal/(mol*K)','+|-',1.52989), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -2902,7 +2902,7 @@ entry( index = 133, label = "Cdd-CdSd", - group = + group = """ 1 * Cdd u0 {2,D} {3,D} 2 C u0 {1,D} @@ -2915,7 +2915,7 @@ S298 = (34.24,'cal/(mol*K)'), ), shortDesc = """CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", - longDesc = + longDesc = """ """, @@ -2924,7 +2924,7 @@ entry( index = 134, label = "Cdd-CdsSd", - group = + group = """ 1 * Cdd u0 {2,D} {3,D} 2 Cd u0 {1,D} @@ -2932,7 +2932,7 @@ """, thermo = 'Cdd-CdsS6d', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -2941,7 +2941,7 @@ entry( index = 135, label = "Cdd-CdsS2d", - group = + group = """ 1 * Cdd u0 {2,D} {3,D} 2 Cd u0 {1,D} @@ -2954,7 +2954,7 @@ S298 = (34.24,'cal/(mol*K)'), ), shortDesc = """""", - longDesc = + longDesc = """ """, @@ -2963,7 +2963,7 @@ entry( index = 136, label = "Cdd-CdsS4d", - group = + group = """ 1 * Cdd u0 {2,D} {3,D} 2 Cd u0 {1,D} @@ -2976,7 +2976,7 @@ S298 = (34.24,'cal/(mol*K)'), ), shortDesc = """""", - longDesc = + longDesc = """ """, @@ -2985,7 +2985,7 @@ entry( index = 137, label = "Cdd-CdsS6d", - group = + group = """ 1 * Cdd u0 {2,D} {3,D} 2 Cd u0 {1,D} @@ -2998,7 +2998,7 @@ S298 = (34.13,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ """, @@ -3007,7 +3007,7 @@ entry( index = 138, label = "Cdd-CddSd", - group = + group = """ 1 * Cdd u0 {2,D} {3,D} 2 Cdd u0 {1,D} @@ -3015,7 +3015,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -3024,7 +3024,7 @@ entry( index = 139, label = "Cdd-(Cdd-S2d)S2d", - group = + group = """ 1 * Cdd u0 {2,D} {3,D} 2 Cdd u0 {1,D} {4,D} @@ -3033,7 +3033,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -3042,7 +3042,7 @@ entry( index = 140, label = "Cdd-(Cdd-Cd)S2d", - group = + group = """ 1 * Cdd u0 {2,D} {3,D} 2 Cdd u0 {1,D} {4,D} @@ -3051,7 +3051,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -3060,7 +3060,7 @@ entry( index = 141, label = "Cdd-CdCd", - group = + group = """ 1 * Cdd u0 {2,D} {3,D} 2 C u0 {1,D} @@ -3068,7 +3068,7 @@ """, thermo = 'Cdd-CdsCds', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -3077,7 +3077,7 @@ entry( index = 142, label = "Cdd-CddCdd", - group = + group = """ 1 * Cdd u0 {2,D} {3,D} 2 Cdd u0 {1,D} @@ -3085,7 +3085,7 @@ """, thermo = 'Cdd-(Cdd-Cd)(Cdd-Cd)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -3094,7 +3094,7 @@ entry( index = 143, label = "Cdd-(Cdd-O2d)(Cdd-O2d)", - group = + group = """ 1 * Cdd u0 {2,D} {3,D} 2 Cdd u0 {1,D} {4,D} @@ -3104,7 +3104,7 @@ """, thermo = 'Cdd-CdsCds', shortDesc = """O=C=C*=C=O, currently not defined. Assigned same value as Ca""", - longDesc = + longDesc = """ """, @@ -3113,7 +3113,7 @@ entry( index = 144, label = "Cdd-(O2d)(O2d)CddCdd", - group = + group = """ 1 * Cdd u0 p0 c0 {2,D} {3,D} 2 Cdd u0 {1,D} {4,D} @@ -3128,7 +3128,7 @@ S298 = (55.0621,'J/(mol*K)','+|-',0.417639), ), shortDesc = """Group added & fitted from RMG thermo libraries by Hao-Wei Pang""", - longDesc = + longDesc = """ Fitted from following species using Ridge regression @@ -3139,7 +3139,7 @@ entry( index = 145, label = "Cdd-(Cdd-S2d)(Cdd-S2d)", - group = + group = """ 1 * Cdd u0 {2,D} {3,D} 2 Cdd u0 {1,D} {4,D} @@ -3149,7 +3149,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -3158,7 +3158,7 @@ entry( index = 146, label = "Cdd-(Cdd-O2d)(Cdd-Cd)", - group = + group = """ 1 * Cdd u0 {2,D} {3,D} 2 Cdd u0 {1,D} {4,D} @@ -3168,7 +3168,7 @@ """, thermo = 'Cdd-(Cdd-O2d)Cds', shortDesc = """O=C=C*=C=C, currently not defined. Assigned same value as Ca""", - longDesc = + longDesc = """ """, @@ -3177,7 +3177,7 @@ entry( index = 147, label = "Cdd-(Cdd-S2d)(Cdd-Cd)", - group = + group = """ 1 * Cdd u0 {2,D} {3,D} 2 Cdd u0 {1,D} {4,D} @@ -3187,7 +3187,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -3196,7 +3196,7 @@ entry( index = 148, label = "Cdd-(Cdd-Cd)(Cdd-Cd)", - group = + group = """ 1 * Cdd u0 {2,D} {3,D} 2 Cdd u0 {1,D} {4,D} @@ -3206,7 +3206,7 @@ """, thermo = 'Cdd-CdsCds', shortDesc = """C=C=C*=C=C, currently not defined. Assigned same value as Ca""", - longDesc = + longDesc = """ """, @@ -3215,7 +3215,7 @@ entry( index = 149, label = "Cdd-(Cdd-O2d)(Cdd-N3d)", - group = + group = """ 1 * Cdd u0 {2,D} {3,D} 2 Cdd u0 {1,D} {4,D} @@ -3230,7 +3230,7 @@ S298 = (38.4995,'cal/(mol*K)','+|-',3.04111), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -3241,7 +3241,7 @@ entry( index = 150, label = "Cdd-CddCds", - group = + group = """ 1 * Cdd u0 {2,D} {3,D} 2 Cdd u0 {1,D} @@ -3249,7 +3249,7 @@ """, thermo = 'Cdd-(Cdd-Cd)(Cdd-Cd)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -3258,7 +3258,7 @@ entry( index = 151, label = "Cdd-(Cdd-O2d)Cds", - group = + group = """ 1 * Cdd u0 {2,D} {3,D} 2 Cdd u0 {1,D} {4,D} @@ -3272,7 +3272,7 @@ S298 = (38.2736,'cal/(mol*K)','+|-',0.677437), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -3288,7 +3288,7 @@ entry( index = 152, label = "Cdd-(Cdd-S2d)Cds", - group = + group = """ 1 * Cdd u0 {2,D} {3,D} 2 Cdd u0 {1,D} {4,D} @@ -3297,7 +3297,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -3306,7 +3306,7 @@ entry( index = 153, label = "Cdd-(Cdd-Cd)Cds", - group = + group = """ 1 * Cdd u0 {2,D} {3,D} 2 Cdd u0 {1,D} {4,D} @@ -3315,7 +3315,7 @@ """, thermo = 'Cdd-CdsCds', shortDesc = """C=C=C*=C<, currently not defined. Assigned same value as Ca""", - longDesc = + longDesc = """ """, @@ -3324,7 +3324,7 @@ entry( index = 154, label = "Cdd-(Cd)(HH)CdCdd", - group = + group = """ 1 Cd u0 {2,D} {4,S} {5,S} 2 * Cdd u0 p0 c0 {1,D} {3,D} @@ -3340,7 +3340,7 @@ S298 = (68.1511,'J/(mol*K)','+|-',0.522049), ), shortDesc = """Group added & fitted from RMG thermo libraries by Hao-Wei Pang""", - longDesc = + longDesc = """ Fitted from following species using Ridge regression @@ -3352,7 +3352,7 @@ entry( index = 155, label = "Cdd-(CbH)(Cd)CdCdd", - group = + group = """ 1 Cd u0 {2,D} {4,S} {5,S} 2 * Cdd u0 p0 c0 {1,D} {3,D} @@ -3368,7 +3368,7 @@ S298 = (5.70303,'J/(mol*K)','+|-',0.511501), ), shortDesc = """Group added & fitted from RMG thermo libraries by Hao-Wei Pang""", - longDesc = + longDesc = """ Fitted from following species using Ridge regression @@ -3380,7 +3380,7 @@ entry( index = 156, label = "Cdd-CdsCds", - group = + group = """ 1 * Cdd u0 {2,D} {3,D} 2 Cd u0 {1,D} @@ -3393,7 +3393,7 @@ S298 = (6,'cal/(mol*K)','+|-',0.1), ), shortDesc = """Benson's Ca""", - longDesc = + longDesc = """ """, @@ -3402,7 +3402,7 @@ entry( index = 157, label = "Cdd-NC", - group = + group = """ 1 * Cdd u0 {2,D} {3,D} 2 N u0 {1,D} @@ -3415,7 +3415,7 @@ S298 = (13.6662,'cal/(mol*K)','+|-',1.91736), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -3426,7 +3426,7 @@ entry( index = 158, label = "Cdd-N3dCd", - group = + group = """ 1 * Cdd u0 {2,D} {3,D} 2 N3d u0 {1,D} @@ -3439,7 +3439,7 @@ S298 = (12.4036,'cal/(mol*K)','+|-',1.8475), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -3450,7 +3450,7 @@ entry( index = 159, label = "Cdd-N3dCdd", - group = + group = """ 1 * Cdd u0 {2,D} {3,D} 2 N3d u0 {1,D} @@ -3463,7 +3463,7 @@ S298 = (11.3784,'cal/(mol*K)','+|-',2.23303), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -3474,7 +3474,7 @@ entry( index = 160, label = "Cdd-(N3dH)Cdd", - group = + group = """ 1 * Cdd u0 {2,D} {3,D} 2 N3d u0 {1,D} {4,S} @@ -3488,7 +3488,7 @@ S298 = (12.169,'cal/(mol*K)','+|-',2.07897), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -3499,7 +3499,7 @@ entry( index = 161, label = "Cdd-NO", - group = + group = """ 1 * Cdd u0 {2,D} {3,D} 2 N u0 {1,D} @@ -3512,7 +3512,7 @@ S298 = (40.0573,'cal/(mol*K)','+|-',3.3261), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -3523,7 +3523,7 @@ entry( index = 162, label = "Cdd-N3dOd", - group = + group = """ 1 * Cdd u0 {2,D} {3,D} 2 N3d u0 {1,D} @@ -3536,7 +3536,7 @@ S298 = (38.0639,'cal/(mol*K)','+|-',1.77894), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -3548,7 +3548,7 @@ entry( index = 163, label = "Cdd-NN", - group = + group = """ 1 * Cdd u0 {2,D} {3,D} 2 N u0 {1,D} @@ -3561,7 +3561,7 @@ S298 = (17.9896,'cal/(mol*K)','+|-',3.2759), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -3572,7 +3572,7 @@ entry( index = 164, label = "Cdd-N3dN3d", - group = + group = """ 1 * Cdd u0 {2,D} {3,D} 2 N3d u0 {1,D} @@ -3585,7 +3585,7 @@ S298 = (18.2957,'cal/(mol*K)','+|-',3.63345), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -3596,13 +3596,13 @@ entry( index = 165, label = "Cds", - group = + group = """ 1 * [Cd,CO,CS] u0 """, thermo = 'Cds-CdsCsCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -3611,7 +3611,7 @@ entry( index = 166, label = "COBrBrO", - group = + group = """ 1 * CO u0 {2,S} {3,S} {4,D} 2 Br u0 {1,S} @@ -3625,7 +3625,7 @@ S298 = (75.0212,'cal/(mol*K)','+|-',1.93805), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -3636,7 +3636,7 @@ entry( index = 167, label = "CdBrBrC", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 Br u0 {1,S} @@ -3650,7 +3650,7 @@ S298 = (47.5723,'cal/(mol*K)','+|-',0.279815), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -3664,7 +3664,7 @@ entry( index = 168, label = "CdBrBrCdd", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 Br u0 {1,S} @@ -3678,7 +3678,7 @@ S298 = (48.4201,'cal/(mol*K)','+|-',0.364352), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -3692,7 +3692,7 @@ entry( index = 169, label = "Cd(Cdd-Od)BrBr", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -3707,7 +3707,7 @@ S298 = (81.2627,'cal/(mol*K)','+|-',1.93805), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -3718,7 +3718,7 @@ entry( index = 170, label = "COBrClO", - group = + group = """ 1 * CO u0 {2,S} {3,S} {4,D} 2 Cl u0 {1,S} @@ -3732,7 +3732,7 @@ S298 = (72.0675,'cal/(mol*K)','+|-',1.93805), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -3743,7 +3743,7 @@ entry( index = 171, label = "CdBrCCl", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 Cl u0 {1,S} @@ -3757,7 +3757,7 @@ S298 = (45.2633,'cal/(mol*K)','+|-',0.232649), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -3769,7 +3769,7 @@ entry( index = 172, label = "Cd(Cdd-O2d)ClBr", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -3784,7 +3784,7 @@ S298 = (78.3906,'cal/(mol*K)','+|-',1.93805), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -3795,7 +3795,7 @@ entry( index = 173, label = "COClClO", - group = + group = """ 1 * CO u0 {2,S} {3,S} {4,D} 2 Cl u0 {1,S} @@ -3809,7 +3809,7 @@ S298 = (69.1372,'cal/(mol*K)','+|-',1.93805), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -3820,7 +3820,7 @@ entry( index = 174, label = "CdCClCl", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 Cl u0 {1,S} @@ -3834,7 +3834,7 @@ S298 = (41.8561,'cal/(mol*K)','+|-',0.228482), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -3847,7 +3847,7 @@ entry( index = 175, label = "CdCddClCl", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 Cl u0 {1,S} @@ -3861,7 +3861,7 @@ S298 = (43.0609,'cal/(mol*K)','+|-',0.324424), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -3874,7 +3874,7 @@ entry( index = 176, label = "Cd(Cdd-Od)ClCl", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -3889,7 +3889,7 @@ S298 = (75.5269,'cal/(mol*K)','+|-',1.93805), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -3900,7 +3900,7 @@ entry( index = 177, label = "COBrFO", - group = + group = """ 1 * CO u0 {2,S} {3,S} {4,D} 2 F u0 {1,S} @@ -3914,7 +3914,7 @@ S298 = (69.0582,'cal/(mol*K)','+|-',1.93805), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -3925,7 +3925,7 @@ entry( index = 178, label = "CdBrCF", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 F u0 {1,S} @@ -3939,7 +3939,7 @@ S298 = (42.6519,'cal/(mol*K)','+|-',0.218195), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -3950,7 +3950,7 @@ entry( index = 179, label = "Cd(Cdd-O2d)FBr", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -3965,7 +3965,7 @@ S298 = (75.8337,'cal/(mol*K)','+|-',1.93805), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -3976,7 +3976,7 @@ entry( index = 180, label = "COClFO", - group = + group = """ 1 * CO u0 {2,S} {3,S} {4,D} 2 F u0 {1,S} @@ -3990,7 +3990,7 @@ S298 = (66.1682,'cal/(mol*K)','+|-',1.93805), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -4001,7 +4001,7 @@ entry( index = 181, label = "CdCClF", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 F u0 {1,S} @@ -4015,7 +4015,7 @@ S298 = (39.8406,'cal/(mol*K)','+|-',0.20793), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -4027,7 +4027,7 @@ entry( index = 182, label = "Cd(Cdd-O2d)FCl", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -4042,7 +4042,7 @@ S298 = (72.8961,'cal/(mol*K)','+|-',1.93805), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -4053,7 +4053,7 @@ entry( index = 183, label = "COFFO", - group = + group = """ 1 * CO u0 {2,S} {3,S} {4,D} 2 F u0 {1,S} @@ -4067,7 +4067,7 @@ S298 = (63.1999,'cal/(mol*K)','+|-',1.93805), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -4078,7 +4078,7 @@ entry( index = 184, label = "CdCFF", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 F u0 {1,S} @@ -4092,7 +4092,7 @@ S298 = (36.7727,'cal/(mol*K)','+|-',0.187595), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -4106,7 +4106,7 @@ entry( index = 185, label = "CdCddFF", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 F u0 {1,S} @@ -4120,7 +4120,7 @@ S298 = (37.6055,'cal/(mol*K)','+|-',0.281581), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -4134,7 +4134,7 @@ entry( index = 186, label = "Cd(Cdd-Od)FF", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -4149,7 +4149,7 @@ S298 = (70.5596,'cal/(mol*K)','+|-',1.93805), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -4160,7 +4160,7 @@ entry( index = 187, label = "COBrHO", - group = + group = """ 1 * CO u0 {2,S} {3,S} {4,D} 2 H u0 {1,S} @@ -4174,7 +4174,7 @@ S298 = (271.223,'J/(mol*K)'), ), shortDesc = """G4 calc""", - longDesc = + longDesc = """ ODCBr in CHOBr_G4 thermo library """, @@ -4183,7 +4183,7 @@ entry( index = 188, label = "CdBrCH", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 H u0 {1,S} @@ -4197,7 +4197,7 @@ S298 = (37.4419,'cal/(mol*K)','+|-',0.20732), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -4211,7 +4211,7 @@ entry( index = 189, label = "CdBrCddH", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 H u0 {1,S} @@ -4225,7 +4225,7 @@ S298 = (38.5178,'cal/(mol*K)','+|-',0.322564), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -4239,7 +4239,7 @@ entry( index = 190, label = "Cd(Cdd-Od)BrH", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -4254,7 +4254,7 @@ S298 = (70.5685,'cal/(mol*K)','+|-',1.93805), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -4265,7 +4265,7 @@ entry( index = 191, label = "COClHO", - group = + group = """ 1 * CO u0 {2,S} {3,S} {4,D} 2 H u0 {1,S} @@ -4279,7 +4279,7 @@ S298 = (61.943,'cal/(mol*K)','+|-',1.93805), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -4290,7 +4290,7 @@ entry( index = 192, label = "CdCClH", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 H u0 {1,S} @@ -4304,7 +4304,7 @@ S298 = (34.7433,'cal/(mol*K)','+|-',0.171213), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -4317,7 +4317,7 @@ entry( index = 193, label = "CdCddClH", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 H u0 {1,S} @@ -4331,7 +4331,7 @@ S298 = (35.8666,'cal/(mol*K)','+|-',0.290538), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -4344,7 +4344,7 @@ entry( index = 194, label = "Cd(Cdd-Od)ClH", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -4359,7 +4359,7 @@ S298 = (67.7298,'cal/(mol*K)','+|-',1.93805), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -4370,7 +4370,7 @@ entry( index = 195, label = "COFHO", - group = + group = """ 1 * CO u0 {2,S} {3,S} {4,D} 2 H u0 {1,S} @@ -4384,7 +4384,7 @@ S298 = (58.89,'cal/(mol*K)','+|-',1.93805), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -4395,7 +4395,7 @@ entry( index = 196, label = "CdCFH", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 H u0 {1,S} @@ -4409,7 +4409,7 @@ S298 = (32.2947,'cal/(mol*K)','+|-',0.139618), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -4423,7 +4423,7 @@ entry( index = 197, label = "CdCddFH", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 H u0 {1,S} @@ -4437,7 +4437,7 @@ S298 = (33.0088,'cal/(mol*K)','+|-',0.24616), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -4451,7 +4451,7 @@ entry( index = 198, label = "Cd(Cdd-Od)FH", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -4466,7 +4466,7 @@ S298 = (64.9946,'cal/(mol*K)','+|-',1.93805), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -4477,7 +4477,7 @@ entry( index = 199, label = "COBrOO", - group = + group = """ 1 * CO u0 {2,S} {3,S} {4,D} 2 O u0 {1,S} @@ -4491,7 +4491,7 @@ S298 = (36.1862,'cal/(mol*K)','+|-',0.509197), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -4505,7 +4505,7 @@ entry( index = 200, label = "CdBrCO", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 O u0 {1,S} @@ -4519,7 +4519,7 @@ S298 = (18.6973,'cal/(mol*K)','+|-',0.21707), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -4533,7 +4533,7 @@ entry( index = 201, label = "CdBrCddO", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 O u0 {1,S} @@ -4547,7 +4547,7 @@ S298 = (19.3282,'cal/(mol*K)','+|-',0.478137), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -4561,7 +4561,7 @@ entry( index = 202, label = "Cd(Cdd-Od)BrO", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -4576,7 +4576,7 @@ S298 = (51.8483,'cal/(mol*K)','+|-',1.37094), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -4587,7 +4587,7 @@ entry( index = 203, label = "COClOO", - group = + group = """ 1 * CO u0 {2,S} {3,S} {4,D} 2 O u0 {1,S} @@ -4601,7 +4601,7 @@ S298 = (36.7364,'cal/(mol*K)','+|-',0.62001), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -4614,7 +4614,7 @@ entry( index = 204, label = "CdCClO", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 O u0 {1,S} @@ -4628,7 +4628,7 @@ S298 = (15.8607,'cal/(mol*K)','+|-',0.22065), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -4642,7 +4642,7 @@ entry( index = 205, label = "CdClCddO", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 O u0 {1,S} @@ -4656,7 +4656,7 @@ S298 = (16.2031,'cal/(mol*K)','+|-',0.548454), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -4670,7 +4670,7 @@ entry( index = 206, label = "Cd(Cdd-Od)ClO", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -4685,7 +4685,7 @@ S298 = (49.2622,'cal/(mol*K)','+|-',1.11975), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -4697,7 +4697,7 @@ entry( index = 207, label = "COFOO", - group = + group = """ 1 * CO u0 {2,S} {3,S} {4,D} 2 O u0 {1,S} @@ -4711,7 +4711,7 @@ S298 = (34.5996,'cal/(mol*K)','+|-',0.691353), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -4724,7 +4724,7 @@ entry( index = 208, label = "CdCFO", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 O u0 {1,S} @@ -4738,7 +4738,7 @@ S298 = (12.7998,'cal/(mol*K)','+|-',0.218272), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -4752,7 +4752,7 @@ entry( index = 209, label = "CdCddFO", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 O u0 {1,S} @@ -4766,7 +4766,7 @@ S298 = (13.1568,'cal/(mol*K)','+|-',0.59787), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -4779,7 +4779,7 @@ entry( index = 210, label = "Cd(Cdd-Od)FO", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -4794,7 +4794,7 @@ S298 = (45.4935,'cal/(mol*K)','+|-',1.11985), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -4806,7 +4806,7 @@ entry( index = 211, label = "COBrCO", - group = + group = """ 1 * CO u0 {2,S} {3,S} {4,D} 2 C u0 {1,S} @@ -4820,7 +4820,7 @@ S298 = (43.5232,'cal/(mol*K)','+|-',0.359914), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -4834,7 +4834,7 @@ entry( index = 212, label = "COBrCsO", - group = + group = """ 1 * CO u0 {2,S} {3,S} {4,D} 2 Cs u0 {1,S} @@ -4848,7 +4848,7 @@ S298 = (45.2129,'cal/(mol*K)','+|-',0.270098), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -4862,7 +4862,7 @@ entry( index = 213, label = "CdBrCC", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 C u0 {1,S} @@ -4876,7 +4876,7 @@ S298 = (17.5739,'cal/(mol*K)','+|-',0.349807), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -4890,7 +4890,7 @@ entry( index = 214, label = "CdBrCsCd", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 Cs u0 {1,S} @@ -4904,7 +4904,7 @@ S298 = (17.2098,'cal/(mol*K)','+|-',0.212127), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -4918,7 +4918,7 @@ entry( index = 215, label = "CdBrCtCd", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 Ct u0 {1,S} @@ -4932,7 +4932,7 @@ S298 = (17.7803,'cal/(mol*K)','+|-',0.620673), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -4945,7 +4945,7 @@ entry( index = 216, label = "CdBrCddC", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 C u0 {1,S} @@ -4959,7 +4959,7 @@ S298 = (18.6686,'cal/(mol*K)','+|-',0.471722), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -4973,7 +4973,7 @@ entry( index = 217, label = "Cd(Cdd-Od)CBr", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -4988,7 +4988,7 @@ S298 = (51.0559,'cal/(mol*K)','+|-',0.566797), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -5002,7 +5002,7 @@ entry( index = 218, label = "COCClO", - group = + group = """ 1 * CO u0 {2,S} {3,S} {4,D} 2 C u0 {1,S} @@ -5016,7 +5016,7 @@ S298 = (40.7814,'cal/(mol*K)','+|-',0.430224), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -5029,7 +5029,7 @@ entry( index = 219, label = "COCsClO", - group = + group = """ 1 * CO u0 {2,S} {3,S} {4,D} 2 Cs u0 {1,S} @@ -5043,7 +5043,7 @@ S298 = (42.0164,'cal/(mol*K)','+|-',0.319723), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -5056,7 +5056,7 @@ entry( index = 220, label = "CdCCCl", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 C u0 {1,S} @@ -5070,7 +5070,7 @@ S298 = (13.9508,'cal/(mol*K)','+|-',0.364657), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -5084,7 +5084,7 @@ entry( index = 221, label = "CdCsCdCl", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 Cs u0 {1,S} @@ -5098,7 +5098,7 @@ S298 = (14.3323,'cal/(mol*K)','+|-',0.211706), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -5112,7 +5112,7 @@ entry( index = 222, label = "CdCtCdCl", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 Ct u0 {1,S} @@ -5126,7 +5126,7 @@ S298 = (14.5227,'cal/(mol*K)','+|-',0.559135), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -5140,7 +5140,7 @@ entry( index = 223, label = "CdCddCCl", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 C u0 {1,S} @@ -5154,7 +5154,7 @@ S298 = (15.2638,'cal/(mol*K)','+|-',0.43277), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -5168,7 +5168,7 @@ entry( index = 224, label = "Cd(Cdd-Od)CCl", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -5183,7 +5183,7 @@ S298 = (47.7699,'cal/(mol*K)','+|-',0.752692), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -5195,7 +5195,7 @@ entry( index = 225, label = "COCFO", - group = + group = """ 1 * CO u0 {2,S} {3,S} {4,D} 2 C u0 {1,S} @@ -5209,7 +5209,7 @@ S298 = (38.0895,'cal/(mol*K)','+|-',0.503512), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -5222,7 +5222,7 @@ entry( index = 226, label = "COCsFO", - group = + group = """ 1 * CO u0 {2,S} {3,S} {4,D} 2 Cs u0 {1,S} @@ -5236,7 +5236,7 @@ S298 = (39.3957,'cal/(mol*K)','+|-',0.333558), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -5250,7 +5250,7 @@ entry( index = 227, label = "CdCCF", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 C u0 {1,S} @@ -5264,7 +5264,7 @@ S298 = (10.8538,'cal/(mol*K)','+|-',0.332542), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -5278,7 +5278,7 @@ entry( index = 228, label = "CdCsCdF", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 Cs u0 {1,S} @@ -5292,7 +5292,7 @@ S298 = (11.9635,'cal/(mol*K)','+|-',0.195538), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -5306,7 +5306,7 @@ entry( index = 229, label = "CdCtCdF", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 Ct u0 {1,S} @@ -5320,7 +5320,7 @@ S298 = (11.7419,'cal/(mol*K)','+|-',0.49337), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -5334,7 +5334,7 @@ entry( index = 230, label = "CdCddCF", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 C u0 {1,S} @@ -5348,7 +5348,7 @@ S298 = (12.3646,'cal/(mol*K)','+|-',0.402915), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -5362,7 +5362,7 @@ entry( index = 231, label = "Cd(Cdd-Od)CF", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -5377,7 +5377,7 @@ S298 = (45.0224,'cal/(mol*K)','+|-',0.989911), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -5388,7 +5388,7 @@ entry( index = 232, label = "Cds-OdHH", - group = + group = """ 1 * CO u0 {2,D} {3,S} {4,S} 2 O2d u0 {1,D} @@ -5402,7 +5402,7 @@ S298 = (53.68,'cal/(mol*K)','+|-',0.06), ), shortDesc = """CO-HH BENSON !!!WARNING! Cp1500 value taken as Cp1000, S(group) = S(CH2O) + Rln(2)""", - longDesc = + longDesc = """ """, @@ -5411,7 +5411,7 @@ entry( index = 233, label = "Cds-OdOsH", - group = + group = """ 1 * CO u0 {2,D} {3,S} {4,S} 2 O2d u0 {1,D} @@ -5425,7 +5425,7 @@ S298 = (124.04,'J/(mol*K)','+|-',4.68), ), shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", - longDesc = + longDesc = """ Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, @@ -5436,7 +5436,7 @@ entry( index = 234, label = "CO-SH", - group = + group = """ 1 * CO u0 {2,D} {3,S} {4,S} 2 O2d u0 {1,D} @@ -5445,7 +5445,7 @@ """, thermo = 'CO-S2H', shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2018""", - longDesc = + longDesc = """ " """, @@ -5454,7 +5454,7 @@ entry( index = 235, label = "CO-S2H", - group = + group = """ 1 * CO u0 {2,D} {3,S} {4,S} 2 O2d u0 {1,D} @@ -5468,7 +5468,7 @@ S298 = (41.26,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -5477,7 +5477,7 @@ entry( index = 236, label = "CO-S4H", - group = + group = """ 1 * CO u0 {2,D} {3,S} {4,S} 2 O2d u0 {1,D} @@ -5491,7 +5491,7 @@ S298 = (39.05,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -5500,7 +5500,7 @@ entry( index = 237, label = "CO-S6H", - group = + group = """ 1 * CO u0 {2,D} {3,S} {4,S} 2 O2d u0 {1,D} @@ -5514,7 +5514,7 @@ S298 = (48.01,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -5523,7 +5523,7 @@ entry( index = 238, label = "Cds-OdOsOs", - group = + group = """ 1 * CO u0 {2,D} {3,S} {4,S} 2 O2d u0 {1,D} @@ -5537,7 +5537,7 @@ S298 = (22.66,'J/(mol*K)','+|-',7), ), shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", - longDesc = + longDesc = """ Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, @@ -5548,7 +5548,7 @@ entry( index = 239, label = "CO-CsSs", - group = + group = """ 1 * CO u0 {2,D} {3,S} {4,S} 2 O2d u0 {1,D} @@ -5562,7 +5562,7 @@ S298 = (20.3,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -5571,7 +5571,7 @@ entry( index = 240, label = "CO-OsSs", - group = + group = """ 1 * CO u0 {2,D} {3,S} {4,S} 2 O2d u0 {1,D} @@ -5585,7 +5585,7 @@ S298 = (16.37,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ """, @@ -5594,7 +5594,7 @@ entry( index = 241, label = "Cds-OdCH", - group = + group = """ 1 * CO u0 {2,D} {3,S} {4,S} 2 O2d u0 {1,D} @@ -5603,7 +5603,7 @@ """, thermo = 'Cds-OdCsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -5612,7 +5612,7 @@ entry( index = 242, label = "Cds-OdCsH", - group = + group = """ 1 * CO u0 {2,D} {3,S} {4,S} 2 O2d u0 {1,D} @@ -5626,7 +5626,7 @@ S298 = (145.46,'J/(mol*K)','+|-',2.42), ), shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", - longDesc = + longDesc = """ Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, @@ -5637,7 +5637,7 @@ entry( index = 243, label = "Cds-OdCdsH", - group = + group = """ 1 * CO u0 {2,D} {3,S} {4,S} 2 O2d u0 {1,D} @@ -5646,7 +5646,7 @@ """, thermo = 'Cds-O2d(Cds-Cds)H', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -5655,7 +5655,7 @@ entry( index = 244, label = "Cds-O2d(Cds-O2d)H", - group = + group = """ 1 * CO u0 {2,S} {3,D} {4,S} 2 CO u0 {1,S} {5,D} @@ -5670,7 +5670,7 @@ S298 = (140.49,'J/(mol*K)','+|-',1.98), ), shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", - longDesc = + longDesc = """ Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, @@ -5681,7 +5681,7 @@ entry( index = 245, label = "Cds-O2d(Cds-Cd)H", - group = + group = """ 1 * CO u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} @@ -5696,7 +5696,7 @@ S298 = (129.26,'J/(mol*K)','+|-',5.71), ), shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", - longDesc = + longDesc = """ Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, @@ -5707,7 +5707,7 @@ entry( index = 246, label = "Cds-O2d(Cds-Cds)H", - group = + group = """ 1 * CO u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} @@ -5722,7 +5722,7 @@ S298 = (33.4,'cal/(mol*K)','+|-',0.15), ), shortDesc = """CO-CdH Hf BOZZELLI S,Cp =3D CO/C/H-del(cd syst) !!!WARNING! Cp1500 value taken as Cp1000""", - longDesc = + longDesc = """ """, @@ -5731,7 +5731,7 @@ entry( index = 247, label = "Cds-O2d(Cds-Cdd)H", - group = + group = """ 1 * CO u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} @@ -5741,7 +5741,7 @@ """, thermo = 'Cds-O2d(Cds-Cdd-Cd)H', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -5750,7 +5750,7 @@ entry( index = 248, label = "Cds-O2d(Cds-Cdd-O2d)H", - group = + group = """ 1 * CO u0 {2,S} {4,D} {5,S} 2 Cd u0 {1,S} {3,D} @@ -5761,7 +5761,7 @@ """, thermo = 'Cds-O2d(Cds-Cds)H', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -5770,7 +5770,7 @@ entry( index = 249, label = "Cds-O2d(Cds-Cdd-Cd)H", - group = + group = """ 1 * CO u0 {2,S} {4,D} {5,S} 2 Cd u0 {1,S} {3,D} @@ -5781,7 +5781,7 @@ """, thermo = 'Cds-O2d(Cds-Cds)H', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -5790,7 +5790,7 @@ entry( index = 250, label = "Cds-OdCtH", - group = + group = """ 1 * CO u0 {2,D} {3,S} {4,S} 2 O2d u0 {1,D} @@ -5799,7 +5799,7 @@ """, thermo = 'Cds-O2d(Cds-Cds)H', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -5808,7 +5808,7 @@ entry( index = 251, label = "Cds-OdCbH", - group = + group = """ 1 * CO u0 {2,D} {3,S} {4,S} 2 O2d u0 {1,D} @@ -5817,7 +5817,7 @@ """, thermo = 'Cds-O2d(Cds-Cds)H', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -5826,7 +5826,7 @@ entry( index = 252, label = "Cds-OdCOs", - group = + group = """ 1 * CO u0 {2,D} {3,S} {4,S} 2 O2d u0 {1,D} @@ -5835,7 +5835,7 @@ """, thermo = 'Cds-OdCsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -5844,7 +5844,7 @@ entry( index = 253, label = "Cds-OdCsOs", - group = + group = """ 1 * CO u0 {2,D} {3,S} {4,S} 2 O2d u0 {1,D} @@ -5858,7 +5858,7 @@ S298 = (43.52,'J/(mol*K)','+|-',3.33), ), shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", - longDesc = + longDesc = """ Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, @@ -5869,7 +5869,7 @@ entry( index = 254, label = "Cds-OdCdsOs", - group = + group = """ 1 * CO u0 {2,D} {3,S} {4,S} 2 O2d u0 {1,D} @@ -5878,7 +5878,7 @@ """, thermo = 'Cds-O2d(Cds-Cds)O2s', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -5887,7 +5887,7 @@ entry( index = 255, label = "Cds-O2d(Cds-O2d)O2s", - group = + group = """ 1 * CO u0 {2,S} {3,D} {4,S} 2 CO u0 {1,S} {5,D} @@ -5902,7 +5902,7 @@ S298 = (39.37,'J/(mol*K)','+|-',3.92), ), shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", - longDesc = + longDesc = """ Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, @@ -5913,7 +5913,7 @@ entry( index = 256, label = "Cds-O2d(Cds-Cd)O2s", - group = + group = """ 1 * CO u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} @@ -5928,7 +5928,7 @@ S298 = (33.44,'J/(mol*K)','+|-',8.7), ), shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", - longDesc = + longDesc = """ Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, @@ -5939,7 +5939,7 @@ entry( index = 257, label = "Cds-O2d(Cds-Cds)O2s", - group = + group = """ 1 * CO u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} @@ -5954,7 +5954,7 @@ S298 = (14.78,'cal/(mol*K)','+|-',0.15), ), shortDesc = """CO-OCd RPS + S Coreected !!!WARNING! Cp1500 value taken as Cp1000""", - longDesc = + longDesc = """ """, @@ -5963,7 +5963,7 @@ entry( index = 258, label = "Cds-O2d(Cds-Cdd)O2s", - group = + group = """ 1 * CO u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} @@ -5973,7 +5973,7 @@ """, thermo = 'Cds-O2d(Cds-Cdd-Cd)O2s', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -5982,7 +5982,7 @@ entry( index = 259, label = "Cds-O2d(Cds-Cdd-O2d)O2s", - group = + group = """ 1 * CO u0 {2,S} {4,D} {5,S} 2 Cd u0 {1,S} {3,D} @@ -5993,7 +5993,7 @@ """, thermo = 'Cds-O2d(Cds-Cds)O2s', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -6002,7 +6002,7 @@ entry( index = 260, label = "Cds-O2d(Cds-Cdd-Cd)O2s", - group = + group = """ 1 * CO u0 {2,S} {4,D} {5,S} 2 Cd u0 {1,S} {3,D} @@ -6013,7 +6013,7 @@ """, thermo = 'Cds-O2d(Cds-Cds)O2s', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -6022,7 +6022,7 @@ entry( index = 261, label = "Cds-OdCtOs", - group = + group = """ 1 * CO u0 {2,D} {3,S} {4,S} 2 O2d u0 {1,D} @@ -6031,7 +6031,7 @@ """, thermo = 'Cds-O2d(Cds-Cds)O2s', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -6040,7 +6040,7 @@ entry( index = 262, label = "Cds-OdCbOs", - group = + group = """ 1 * CO u0 {2,D} {3,S} {4,S} 2 O2d u0 {1,D} @@ -6054,7 +6054,7 @@ S298 = (14.78,'cal/(mol*K)','+|-',0.15), ), shortDesc = """CO-OCb RPS + S Coreected !!!WARNING! Cp1500 value taken as Cp1000""", - longDesc = + longDesc = """ """, @@ -6063,7 +6063,7 @@ entry( index = 263, label = "Cds-OdCC", - group = + group = """ 1 * CO u0 {2,D} {3,S} {4,S} 2 O2d u0 {1,D} @@ -6072,7 +6072,7 @@ """, thermo = 'Cds-OdCsCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -6081,7 +6081,7 @@ entry( index = 264, label = "Cds-OdCsCs", - group = + group = """ 1 * CO u0 {2,D} {3,S} {4,S} 2 O2d u0 {1,D} @@ -6095,7 +6095,7 @@ S298 = (61.78,'J/(mol*K)','+|-',2.42), ), shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", - longDesc = + longDesc = """ Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, @@ -6106,7 +6106,7 @@ entry( index = 265, label = "Cds-OdCdsCs", - group = + group = """ 1 * CO u0 {2,D} {3,S} {4,S} 2 O2d u0 {1,D} @@ -6115,7 +6115,7 @@ """, thermo = 'Cds-O2d(Cds-Cds)Cs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -6124,7 +6124,7 @@ entry( index = 266, label = "Cds-O2d(Cds-O2d)Cs", - group = + group = """ 1 * CO u0 {2,S} {3,D} {4,S} 2 CO u0 {1,S} {5,D} @@ -6139,7 +6139,7 @@ S298 = (57.8,'J/(mol*K)','+|-',1.5), ), shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", - longDesc = + longDesc = """ Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, @@ -6150,7 +6150,7 @@ entry( index = 267, label = "Cds-O2d(Cds-Cd)Cs", - group = + group = """ 1 * CO u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} @@ -6165,7 +6165,7 @@ S298 = (47.38,'J/(mol*K)','+|-',5.71), ), shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", - longDesc = + longDesc = """ Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, @@ -6176,7 +6176,7 @@ entry( index = 268, label = "Cds-O2d(Cds-Cds)Cs", - group = + group = """ 1 * CO u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} @@ -6191,7 +6191,7 @@ S298 = (14.6,'cal/(mol*K)','+|-',0.15), ), shortDesc = """CO-CdCs Hf BENSON =3D CO/Cb/C S,Cp !!!WARNING! Cp1500 value taken as Cp1000""", - longDesc = + longDesc = """ """, @@ -6200,7 +6200,7 @@ entry( index = 269, label = "Cds-O2d(Cds-Cdd)Cs", - group = + group = """ 1 * CO u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} @@ -6210,7 +6210,7 @@ """, thermo = 'Cds-O2d(Cds-Cdd-Cd)Cs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -6219,7 +6219,7 @@ entry( index = 270, label = "Cds-O2d(Cds-Cdd-O2d)Cs", - group = + group = """ 1 * CO u0 {2,S} {4,D} {5,S} 2 Cd u0 {1,S} {3,D} @@ -6230,7 +6230,7 @@ """, thermo = 'Cds-O2d(Cds-Cds)Cs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -6239,7 +6239,7 @@ entry( index = 271, label = "Cds-O2d(Cds-Cdd-Cd)Cs", - group = + group = """ 1 * CO u0 {2,S} {4,D} {5,S} 2 Cd u0 {1,S} {3,D} @@ -6250,7 +6250,7 @@ """, thermo = 'Cds-O2d(Cds-Cds)Cs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -6259,7 +6259,7 @@ entry( index = 272, label = "Cds-OdCdsCds", - group = + group = """ 1 * CO u0 {2,D} {3,S} {4,S} 2 O2d u0 {1,D} @@ -6268,7 +6268,7 @@ """, thermo = 'Cds-O2d(Cds-Cds)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -6277,7 +6277,7 @@ entry( index = 273, label = "Cds-O2d(Cds-O2d)(Cds-O2d)", - group = + group = """ 1 * CO u0 {2,S} {3,S} {4,D} 2 CO u0 {1,S} {5,D} @@ -6293,7 +6293,7 @@ S298 = (64.51,'J/(mol*K)','+|-',2.81), ), shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", - longDesc = + longDesc = """ Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, @@ -6304,7 +6304,7 @@ entry( index = 274, label = "Cds-O2d(Cds-Cd)(Cds-O2d)", - group = + group = """ 1 * CO u0 {2,S} {3,S} {4,D} 2 Cd u0 {1,S} {5,D} @@ -6315,7 +6315,7 @@ """, thermo = 'Cds-O2d(Cds-Cds)(Cds-O2d)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -6324,7 +6324,7 @@ entry( index = 275, label = "Cds-O2d(Cds-Cds)(Cds-O2d)", - group = + group = """ 1 * CO u0 {2,S} {3,S} {4,D} 2 Cd u0 {1,S} {5,D} @@ -6335,7 +6335,7 @@ """, thermo = 'Cds-O2d(Cds-O2d)Cs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -6344,7 +6344,7 @@ entry( index = 276, label = "CO-(CdH)(CdO2d)COCdO2d", - group = + group = """ 1 * CO u0 p0 c0 {2,S} {3,S} {4,D} 2 Cd u0 {1,S} {5,D} {6,S} @@ -6362,7 +6362,7 @@ S298 = (54.3404,'J/(mol*K)','+|-',1.0441), ), shortDesc = """Group added & fitted from RMG thermo libraries by Hao-Wei Pang""", - longDesc = + longDesc = """ Fitted from following species using Ridge regression @@ -6373,7 +6373,7 @@ entry( index = 277, label = "Cds-O2d(Cds-Cdd)(Cds-O2d)", - group = + group = """ 1 * CO u0 {2,S} {3,S} {4,D} 2 Cd u0 {1,S} {5,D} @@ -6384,7 +6384,7 @@ """, thermo = 'Cds-O2d(Cds-Cdd-Cd)(Cds-O2d)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -6393,7 +6393,7 @@ entry( index = 278, label = "Cds-O2d(Cds-Cdd-O2d)(Cds-O2d)", - group = + group = """ 1 * CO u0 {2,D} {3,S} {4,S} 2 O2d u0 {1,D} @@ -6405,7 +6405,7 @@ """, thermo = 'Cds-O2d(Cds-Cdd-O2d)Cs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -6414,7 +6414,7 @@ entry( index = 279, label = "Cds-O2d(Cds-Cdd-Cd)(Cds-O2d)", - group = + group = """ 1 * CO u0 {2,D} {3,S} {4,S} 2 O2d u0 {1,D} @@ -6426,7 +6426,7 @@ """, thermo = 'Cds-O2d(Cds-Cds)(Cds-O2d)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -6435,7 +6435,7 @@ entry( index = 280, label = "Cds-O2d(Cds-Cd)(Cds-Cd)", - group = + group = """ 1 * CO u0 {2,S} {3,S} {4,D} 2 Cd u0 {1,S} {5,D} @@ -6446,7 +6446,7 @@ """, thermo = 'Cds-O2d(Cds-Cds)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -6455,7 +6455,7 @@ entry( index = 281, label = "Cds-O2d(Cds-Cds)(Cds-Cds)", - group = + group = """ 1 * CO u0 {2,S} {3,S} {4,D} 2 Cd u0 {1,S} {5,D} @@ -6471,7 +6471,7 @@ S298 = (14.6,'cal/(mol*K)','+|-',0.15), ), shortDesc = """CO-CdCd Estimate BOZZELLI !!!WARNING! Cp1500 value taken as Cp1000""", - longDesc = + longDesc = """ """, @@ -6480,7 +6480,7 @@ entry( index = 282, label = "Cds-O2d(Cds-Cdd)(Cds-Cds)", - group = + group = """ 1 * CO u0 {2,S} {3,S} {4,D} 2 Cd u0 {1,S} {5,D} @@ -6491,7 +6491,7 @@ """, thermo = 'Cds-O2d(Cds-Cdd-Cd)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -6500,7 +6500,7 @@ entry( index = 283, label = "Cds-O2d(Cds-Cdd-O2d)(Cds-Cds)", - group = + group = """ 1 * CO u0 {2,D} {3,S} {4,S} 2 O2d u0 {1,D} @@ -6512,7 +6512,7 @@ """, thermo = 'Cds-O2d(Cds-Cdd-O2d)Cs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -6521,7 +6521,7 @@ entry( index = 284, label = "Cds-O2d(Cds-Cdd-Cd)(Cds-Cds)", - group = + group = """ 1 * CO u0 {2,S} {3,S} {5,D} 2 Cd u0 {1,S} {4,D} @@ -6533,7 +6533,7 @@ """, thermo = 'Cds-O2d(Cds-Cds)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -6542,7 +6542,7 @@ entry( index = 285, label = "Cds-O2d(Cds-Cdd)(Cds-Cdd)", - group = + group = """ 1 * CO u0 {2,S} {3,S} {4,D} 2 Cd u0 {1,S} {5,D} @@ -6553,7 +6553,7 @@ """, thermo = 'Cds-O2d(Cds-Cdd-Cd)(Cds-Cdd-Cd)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -6562,7 +6562,7 @@ entry( index = 286, label = "Cds-O2d(Cds-Cdd-O2d)(Cds-Cdd-O2d)", - group = + group = """ 1 * CO u0 {2,D} {3,S} {4,S} 2 O2d u0 {1,D} @@ -6575,7 +6575,7 @@ """, thermo = 'Cds-O2d(Cds-Cds)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -6584,7 +6584,7 @@ entry( index = 287, label = "Cds-O2d(Cds-Cdd-Cd)(Cds-Cdd-O2d)", - group = + group = """ 1 * CO u0 {2,D} {3,S} {4,S} 2 O2d u0 {1,D} @@ -6597,7 +6597,7 @@ """, thermo = 'Cds-O2d(Cds-Cdd-O2d)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -6606,7 +6606,7 @@ entry( index = 288, label = "Cds-O2d(Cds-Cdd-Cd)(Cds-Cdd-Cd)", - group = + group = """ 1 * CO u0 {2,D} {3,S} {4,S} 2 O2d u0 {1,D} @@ -6619,7 +6619,7 @@ """, thermo = 'Cds-O2d(Cds-Cds)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -6628,7 +6628,7 @@ entry( index = 289, label = "Cds-OdCtCs", - group = + group = """ 1 * CO u0 {2,D} {3,S} {4,S} 2 O2d u0 {1,D} @@ -6637,7 +6637,7 @@ """, thermo = 'Cds-O2d(Cds-Cds)Cs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -6646,7 +6646,7 @@ entry( index = 290, label = "Cds-OdCtCds", - group = + group = """ 1 * CO u0 {2,D} {3,S} {4,S} 2 O2d u0 {1,D} @@ -6655,7 +6655,7 @@ """, thermo = 'Cds-OdCt(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -6664,7 +6664,7 @@ entry( index = 291, label = "Cds-OdCt(Cds-O2d)", - group = + group = """ 1 * CO u0 {2,S} {3,D} {4,S} 2 CO u0 {1,S} {5,D} @@ -6674,7 +6674,7 @@ """, thermo = 'Cds-O2d(Cds-Cds)(Cds-O2d)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -6683,7 +6683,7 @@ entry( index = 292, label = "Cds-OdCt(Cds-Cd)", - group = + group = """ 1 * CO u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} @@ -6693,7 +6693,7 @@ """, thermo = 'Cds-OdCt(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -6702,7 +6702,7 @@ entry( index = 293, label = "Cds-OdCt(Cds-Cds)", - group = + group = """ 1 * CO u0 {2,D} {3,S} {4,S} 2 O2d u0 {1,D} @@ -6712,7 +6712,7 @@ """, thermo = 'Cds-O2d(Cds-Cds)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -6721,7 +6721,7 @@ entry( index = 294, label = "Cds-OdCt(Cds-Cdd)", - group = + group = """ 1 * CO u0 {2,D} {3,S} {4,S} 2 O2d u0 {1,D} @@ -6731,7 +6731,7 @@ """, thermo = 'Cds-OdCt(Cds-Cdd-Cd)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -6740,7 +6740,7 @@ entry( index = 295, label = "Cds-OdCt(Cds-Cdd-O2d)", - group = + group = """ 1 * CO u0 {2,D} {3,S} {4,S} 2 O2d u0 {1,D} @@ -6751,7 +6751,7 @@ """, thermo = 'Cds-O2d(Cds-Cdd-O2d)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -6760,7 +6760,7 @@ entry( index = 296, label = "Cds-OdCt(Cds-Cdd-Cd)", - group = + group = """ 1 * CO u0 {2,D} {3,S} {4,S} 2 O2d u0 {1,D} @@ -6771,7 +6771,7 @@ """, thermo = 'Cds-OdCt(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -6780,7 +6780,7 @@ entry( index = 297, label = "Cds-OdCtCt", - group = + group = """ 1 * CO u0 {2,D} {3,S} {4,S} 2 O2d u0 {1,D} @@ -6789,7 +6789,7 @@ """, thermo = 'Cds-O2d(Cds-Cds)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -6798,7 +6798,7 @@ entry( index = 298, label = "Cds-OdCbCs", - group = + group = """ 1 * CO u0 {2,D} {3,S} {4,S} 2 O2d u0 {1,D} @@ -6807,7 +6807,7 @@ """, thermo = 'Cds-O2d(Cds-Cds)Cs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -6816,7 +6816,7 @@ entry( index = 299, label = "Cds-OdCbCds", - group = + group = """ 1 * CO u0 {2,D} {3,S} {4,S} 2 O2d u0 {1,D} @@ -6825,7 +6825,7 @@ """, thermo = 'Cds-OdCb(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -6834,7 +6834,7 @@ entry( index = 300, label = "Cds-OdCb(Cds-O2d)", - group = + group = """ 1 * CO u0 {2,D} {3,S} {4,S} 2 O2d u0 {1,D} @@ -6844,7 +6844,7 @@ """, thermo = 'Cds-O2d(Cds-Cds)(Cds-O2d)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -6853,7 +6853,7 @@ entry( index = 301, label = "Cds-OdCb(Cds-Cd)", - group = + group = """ 1 * CO u0 {2,D} {3,S} {4,S} 2 O2d u0 {1,D} @@ -6863,7 +6863,7 @@ """, thermo = 'Cds-OdCb(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -6872,7 +6872,7 @@ entry( index = 302, label = "Cds-OdCb(Cds-Cds)", - group = + group = """ 1 * CO u0 {2,D} {3,S} {4,S} 2 O2d u0 {1,D} @@ -6882,7 +6882,7 @@ """, thermo = 'Cds-O2d(Cds-Cds)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -6891,7 +6891,7 @@ entry( index = 303, label = "Cds-OdCb(Cds-Cdd)", - group = + group = """ 1 * CO u0 {2,D} {3,S} {4,S} 2 O2d u0 {1,D} @@ -6901,7 +6901,7 @@ """, thermo = 'Cds-OdCb(Cds-Cdd-Cd)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -6910,7 +6910,7 @@ entry( index = 304, label = "Cds-OdCb(Cds-Cdd-O2d)", - group = + group = """ 1 * CO u0 {2,D} {3,S} {4,S} 2 O2d u0 {1,D} @@ -6921,7 +6921,7 @@ """, thermo = 'Cds-O2d(Cds-Cdd-O2d)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -6930,7 +6930,7 @@ entry( index = 305, label = "Cds-OdCb(Cds-Cdd-Cd)", - group = + group = """ 1 * CO u0 {2,D} {3,S} {4,S} 2 O2d u0 {1,D} @@ -6941,7 +6941,7 @@ """, thermo = 'Cds-OdCb(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -6950,7 +6950,7 @@ entry( index = 306, label = "Cds-OdCbCt", - group = + group = """ 1 * CO u0 {2,D} {3,S} {4,S} 2 O2d u0 {1,D} @@ -6959,7 +6959,7 @@ """, thermo = 'Cds-OdCt(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -6968,7 +6968,7 @@ entry( index = 307, label = "Cds-OdCbCb", - group = + group = """ 1 * CO u0 {2,D} {3,S} {4,S} 2 O2d u0 {1,D} @@ -6977,7 +6977,7 @@ """, thermo = 'Cds-O2d(Cds-Cds)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -6986,7 +6986,7 @@ entry( index = 308, label = "Cds-CdHH", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 C u0 {1,D} @@ -6995,7 +6995,7 @@ """, thermo = 'Cds-CdsHH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -7004,7 +7004,7 @@ entry( index = 309, label = "Cds-CdsHH", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} @@ -7018,7 +7018,7 @@ S298 = (27.61,'cal/(mol*K)','+|-',0.1), ), shortDesc = """Cd-HH BENSON""", - longDesc = + longDesc = """ """, @@ -7027,7 +7027,7 @@ entry( index = 310, label = "Cds-CddHH", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} @@ -7036,7 +7036,7 @@ """, thermo = 'Cds-(Cdd-Cd)HH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -7045,7 +7045,7 @@ entry( index = 311, label = "Cds-(Cdd-O2d)HH", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -7060,7 +7060,7 @@ S298 = (57.47,'cal/(mol*K)','+|-',0.1), ), shortDesc = """{CCO/H2} RAMAN & GREEN JPCA 2002, 106, 7937-7949""", - longDesc = + longDesc = """ """, @@ -7069,7 +7069,7 @@ entry( index = 312, label = "Cds-(Cdd-S2d)HH", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -7079,7 +7079,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -7088,7 +7088,7 @@ entry( index = 313, label = "Cds-(Cdd-Cd)HH", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -7098,7 +7098,7 @@ """, thermo = 'Cds-CdsHH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -7107,7 +7107,7 @@ entry( index = 314, label = "Cd-(Cdd)CddHH", - group = + group = """ 1 * Cd u0 p0 c0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -7122,7 +7122,7 @@ S298 = (68.1511,'J/(mol*K)','+|-',0.522049), ), shortDesc = """Group added & fitted from RMG thermo libraries by Hao-Wei Pang""", - longDesc = + longDesc = """ Fitted from following species using Ridge regression @@ -7134,7 +7134,7 @@ entry( index = 315, label = "Cd-(Cd)CddHH", - group = + group = """ 1 * Cd u0 p0 c0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -7149,7 +7149,7 @@ S298 = (24.9144,'J/(mol*K)','+|-',0.348033), ), shortDesc = """Group added & fitted from RMG thermo libraries by Hao-Wei Pang""", - longDesc = + longDesc = """ Fitted from following species using Ridge regression """, @@ -7158,7 +7158,7 @@ entry( index = 316, label = "Cd-(N3d)CddHH", - group = + group = """ 1 * Cd u0 p0 c0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -7173,7 +7173,7 @@ S298 = (112.588,'J/(mol*K)','+|-',2.08819), ), shortDesc = """Group added & fitted from RMG thermo libraries by Hao-Wei Pang""", - longDesc = + longDesc = """ Fitted from following species using Ridge regression @@ -7184,7 +7184,7 @@ entry( index = 317, label = "Cds-CdOsH", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 C u0 {1,D} @@ -7198,7 +7198,7 @@ S298 = (33.51,'J/(mol*K)'), ), shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", - longDesc = + longDesc = """ Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, @@ -7209,7 +7209,7 @@ entry( index = 318, label = "Cds-CdsOsH", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} @@ -7223,7 +7223,7 @@ S298 = (6.2,'cal/(mol*K)','+|-',0.1), ), shortDesc = """Cd-OH BOZZELLI Hf vin-oh RADOM + C/Cd/H, S&Cp LAY""", - longDesc = + longDesc = """ """, @@ -7232,7 +7232,7 @@ entry( index = 319, label = "Cds-CddOsH", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} @@ -7241,7 +7241,7 @@ """, thermo = 'Cds-(Cdd-Cd)OsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -7250,7 +7250,7 @@ entry( index = 320, label = "Cds-(Cdd-O2d)OsH", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -7265,7 +7265,7 @@ S298 = (38.17,'cal/(mol*K)','+|-',0.1), ), shortDesc = """{CCO/O/H} RAMAN & GREEN JPCA 2002, 106, 7937-7949""", - longDesc = + longDesc = """ """, @@ -7274,7 +7274,7 @@ entry( index = 321, label = "Cds-(Cdd-Cd)OsH", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -7284,7 +7284,7 @@ """, thermo = 'Cds-CdsOsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -7293,7 +7293,7 @@ entry( index = 322, label = "Cds-CdSH", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 C u0 {1,D} @@ -7302,7 +7302,7 @@ """, thermo = 'Cds-CdsSH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -7311,7 +7311,7 @@ entry( index = 323, label = "Cds-CdsSH", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} @@ -7320,7 +7320,7 @@ """, thermo = 'Cds-CdsS4H', shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2018""", - longDesc = + longDesc = """ " """, @@ -7329,7 +7329,7 @@ entry( index = 324, label = "Cds-CdsS2H", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} @@ -7343,7 +7343,7 @@ S298 = (12.2,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -7352,7 +7352,7 @@ entry( index = 325, label = "Cds-CdsS4H", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} @@ -7366,7 +7366,7 @@ S298 = (5.06,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -7375,7 +7375,7 @@ entry( index = 326, label = "Cds-CdsS6H", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} @@ -7389,7 +7389,7 @@ S298 = (13.58,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -7398,7 +7398,7 @@ entry( index = 327, label = "Cds-CddSsH", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} @@ -7407,7 +7407,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -7416,7 +7416,7 @@ entry( index = 328, label = "Cds-(Cdd-S2d)SsH", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -7426,7 +7426,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -7435,7 +7435,7 @@ entry( index = 329, label = "Cds-(Cdd-Cd)SsH", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -7445,7 +7445,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -7454,7 +7454,7 @@ entry( index = 330, label = "Cds-CdOsOs", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 C u0 {1,D} @@ -7468,7 +7468,7 @@ S298 = (-42.69,'J/(mol*K)','+|-',8.63), ), shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", - longDesc = + longDesc = """ Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, @@ -7479,7 +7479,7 @@ entry( index = 331, label = "Cds-CdsOsOs", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} @@ -7488,7 +7488,7 @@ """, thermo = 'Cds-CdsCsCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -7497,7 +7497,7 @@ entry( index = 332, label = "Cds-CddOsOs", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} @@ -7506,7 +7506,7 @@ """, thermo = 'Cds-(Cdd-Cd)OsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -7515,7 +7515,7 @@ entry( index = 333, label = "Cds-(Cdd-O2d)OsOs", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -7530,7 +7530,7 @@ S298 = (13.42,'cal/(mol*K)','+|-',0.1), ), shortDesc = """{CCO/O2} RAMAN & GREEN JPCA 2002, 106, 7937-7949""", - longDesc = + longDesc = """ """, @@ -7539,7 +7539,7 @@ entry( index = 334, label = "Cds-(Cdd-Cd)OsOs", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -7549,7 +7549,7 @@ """, thermo = 'Cds-CdsOsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -7558,7 +7558,7 @@ entry( index = 335, label = "Cds-CdSsSs", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 C u0 {1,D} @@ -7567,7 +7567,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -7576,7 +7576,7 @@ entry( index = 336, label = "Cds-CdsSsSs", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} @@ -7585,7 +7585,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -7594,7 +7594,7 @@ entry( index = 337, label = "Cds-CddSsSs", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} @@ -7603,7 +7603,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -7612,7 +7612,7 @@ entry( index = 338, label = "Cds-(Cdd-S2d)SsSs", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -7622,7 +7622,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -7631,7 +7631,7 @@ entry( index = 339, label = "Cds-(Cdd-Cd)SsSs", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -7641,7 +7641,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -7650,7 +7650,7 @@ entry( index = 340, label = "Cds-CdCH", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 C u0 {1,D} @@ -7659,7 +7659,7 @@ """, thermo = 'Cds-CdsCsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -7668,7 +7668,7 @@ entry( index = 341, label = "Cds-CdsCsH", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} @@ -7682,7 +7682,7 @@ S298 = (7.97,'cal/(mol*K)','+|-',0.1), ), shortDesc = """Cd-CsH BENSON""", - longDesc = + longDesc = """ """, @@ -7691,7 +7691,7 @@ entry( index = 342, label = "Cds-CdsCdsH", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} @@ -7700,7 +7700,7 @@ """, thermo = 'Cds-Cds(Cds-Cds)H', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -7709,7 +7709,7 @@ entry( index = 343, label = "Cd-Cd(CO)H", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 CO u0 {1,S} {5,D} @@ -7724,7 +7724,7 @@ S298 = (33.51,'J/(mol*K)'), ), shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", - longDesc = + longDesc = """ Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, @@ -7735,7 +7735,7 @@ entry( index = 344, label = "Cd-Cd(CO-O)H", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 CO u0 {1,S} {5,D} {6,S} @@ -7751,7 +7751,7 @@ S298 = (0,'J/(mol*K)'), ), shortDesc = """Dummy""", - longDesc = + longDesc = """ Set to zero to avoid double counting with Cds-O2d(Cds-Cds)O2s """, @@ -7760,7 +7760,7 @@ entry( index = 345, label = "Cds-Cds(Cds-Cd)H", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} @@ -7770,7 +7770,7 @@ """, thermo = 'Cds-Cds(Cds-Cds)H', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -7779,7 +7779,7 @@ entry( index = 346, label = "Cds-Cds(Cds-Cds)H", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} @@ -7794,7 +7794,7 @@ S298 = (6.38,'cal/(mol*K)','+|-',0.1), ), shortDesc = """Cd-CdH BENSON""", - longDesc = + longDesc = """ """, @@ -7803,7 +7803,7 @@ entry( index = 347, label = "Cds-Cds(Cds-Cdd)H", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} @@ -7813,7 +7813,7 @@ """, thermo = 'Cds-Cds(Cds-Cdd-Cd)H', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -7822,7 +7822,7 @@ entry( index = 348, label = "Cd-Cd(CCO)H", - group = + group = """ 1 * Cd u0 {2,S} {4,S} {5,D} 2 Cd u0 {1,S} {3,D} @@ -7838,7 +7838,7 @@ S298 = (33.51,'J/(mol*K)'), ), shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", - longDesc = + longDesc = """ Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, @@ -7849,7 +7849,7 @@ entry( index = 349, label = "Cds-Cds(Cds-Cdd-S2d)H", - group = + group = """ 1 * Cd u0 {2,S} {4,D} {5,S} 2 Cd u0 {1,S} {3,D} @@ -7860,7 +7860,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -7869,7 +7869,7 @@ entry( index = 350, label = "Cds-Cds(Cds-Cdd-Cd)H", - group = + group = """ 1 * Cd u0 {2,S} {4,D} {5,S} 2 Cd u0 {1,S} {3,D} @@ -7880,7 +7880,7 @@ """, thermo = 'Cds-Cds(Cds-Cds)H', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -7889,7 +7889,7 @@ entry( index = 351, label = "Cd-((Cd)(CdCdd)(H)CdCdd)((H)(H)CdH)CdCd", - group = + group = """ 1 Cd u0 {2,S} {4,S} {7,D} 2 * Cd u0 p0 c0 {1,S} {3,D} {8,S} @@ -7911,7 +7911,7 @@ S298 = (24.9144,'J/(mol*K)','+|-',0.348033), ), shortDesc = """Group added & fitted from RMG thermo libraries by Hao-Wei Pang""", - longDesc = + longDesc = """ Fitted from following species using Ridge regression """, @@ -7920,7 +7920,7 @@ entry( index = 352, label = "Cds-CdsCtH", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} @@ -7934,7 +7934,7 @@ S298 = (6.38,'cal/(mol*K)','+|-',0.1), ), shortDesc = """Cd-CtH BENSON""", - longDesc = + longDesc = """ """, @@ -7943,7 +7943,7 @@ entry( index = 353, label = "Cds-CdsCbH", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} @@ -7957,7 +7957,7 @@ S298 = (6.38,'cal/(mol*K)','+|-',0.1), ), shortDesc = """Cd-CbH BENSON""", - longDesc = + longDesc = """ """, @@ -7966,7 +7966,7 @@ entry( index = 354, label = "Cds-(Cds-Os)CbH", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} {5,S} @@ -7981,7 +7981,7 @@ S298 = (2.958,'cal/(mol*K)'), ), shortDesc = """CBS-QB3""", - longDesc = + longDesc = """ Fitted to CBS-QB3 calculations for OC=Cc1ccccc1 """, @@ -7990,7 +7990,7 @@ entry( index = 355, label = "Cds-CddCsH", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} @@ -7999,7 +7999,7 @@ """, thermo = 'Cds-(Cdd-Cd)CsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -8008,7 +8008,7 @@ entry( index = 356, label = "Cds-(Cdd-O2d)CsH", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -8023,7 +8023,7 @@ S298 = (169.15,'J/(mol*K)','+|-',4.67), ), shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", - longDesc = + longDesc = """ Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, @@ -8034,7 +8034,7 @@ entry( index = 357, label = "Cds-(Cdd-S2d)CsH", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -8044,7 +8044,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -8053,7 +8053,7 @@ entry( index = 358, label = "Cds-(Cdd-Cd)CsH", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -8063,7 +8063,7 @@ """, thermo = 'Cds-CdsCsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -8072,7 +8072,7 @@ entry( index = 359, label = "Cds-CddCdsH", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} @@ -8081,7 +8081,7 @@ """, thermo = 'Cds-(Cdd-Cd)(Cds-Cds)H', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -8090,7 +8090,7 @@ entry( index = 360, label = "Cds-(Cdd-O2d)(Cds-O2d)H", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -8101,7 +8101,7 @@ """, thermo = 'Cds-(Cdd-O2d)CsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -8110,7 +8110,7 @@ entry( index = 361, label = "Cds-(Cdd-O2d)(Cds-Cd)H", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -8126,7 +8126,7 @@ S298 = (152.19,'J/(mol*K)','+|-',6.6), ), shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", - longDesc = + longDesc = """ Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, @@ -8137,7 +8137,7 @@ entry( index = 362, label = "Cds-(Cdd-O2d)(Cds-Cds)H", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -8148,7 +8148,7 @@ """, thermo = 'Cds-(Cdd-O2d)CsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -8157,7 +8157,7 @@ entry( index = 363, label = "Cds-(Cdd-O2d)(Cds-Cdd)H", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -8168,7 +8168,7 @@ """, thermo = 'Cds-(Cdd-O2d)(Cds-Cdd-Cd)H', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -8177,7 +8177,7 @@ entry( index = 364, label = "Cds-(Cdd-O2d)(Cds-Cdd-O2d)H", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {5,S} 2 Cd u0 {1,S} {4,D} @@ -8194,7 +8194,7 @@ S298 = (39.06,'cal/(mol*K)','+|-',0.1), ), shortDesc = """{CCO/H/CCO} RAMAN & GREEN JPCA 2002, 106, 7937-7949""", - longDesc = + longDesc = """ """, @@ -8203,7 +8203,7 @@ entry( index = 365, label = "Cds-(Cdd-O2d)(Cds-Cdd-Cd)H", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {5,S} 2 Cd u0 {1,S} {4,D} @@ -8215,7 +8215,7 @@ """, thermo = 'Cds-(Cdd-O2d)(Cds-Cds)H', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -8224,7 +8224,7 @@ entry( index = 366, label = "Cds-(Cdd-S2d)(Cds-Cd)H", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -8235,7 +8235,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -8244,7 +8244,7 @@ entry( index = 367, label = "Cds-(Cdd-S2d)(Cds-Cds)H", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -8255,7 +8255,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -8264,7 +8264,7 @@ entry( index = 368, label = "Cds-(Cdd-S2d)(Cds-Cdd)H", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -8275,7 +8275,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -8284,7 +8284,7 @@ entry( index = 369, label = "Cds-(Cdd-S2d)(Cds-Cdd-S2d)H", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {5,S} 2 Cd u0 {1,S} {4,D} @@ -8296,7 +8296,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -8305,7 +8305,7 @@ entry( index = 370, label = "Cds-(Cdd-S2d)(Cds-Cdd-Cd)H", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {5,S} 2 Cd u0 {1,S} {4,D} @@ -8317,7 +8317,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -8326,7 +8326,7 @@ entry( index = 371, label = "Cds-(Cdd-Cd)(Cds-O2d)H", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -8337,7 +8337,7 @@ """, thermo = 'Cd-Cd(CO)H', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -8346,7 +8346,7 @@ entry( index = 372, label = "Cds-(Cdd-Cd)(Cds-Cd)H", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -8357,7 +8357,7 @@ """, thermo = 'Cds-(Cdd-Cd)(Cds-Cds)H', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -8366,7 +8366,7 @@ entry( index = 373, label = "Cds-(Cdd-Cd)(Cds-Cds)H", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -8377,7 +8377,7 @@ """, thermo = 'Cds-Cds(Cds-Cds)H', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -8386,7 +8386,7 @@ entry( index = 374, label = "Cds-(Cdd-Cd)(Cds-Cdd)H", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -8397,7 +8397,7 @@ """, thermo = 'Cds-(Cdd-Cd)(Cds-Cdd-Cd)H', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -8406,7 +8406,7 @@ entry( index = 375, label = "Cds-(Cdd-Cd)(Cds-Cdd-O2d)H", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {5,S} 2 Cd u0 {1,S} {4,D} @@ -8418,7 +8418,7 @@ """, thermo = 'Cd-Cd(CCO)H', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -8427,7 +8427,7 @@ entry( index = 376, label = "Cds-(Cdd-Cd)(Cds-Cdd-S2d)H", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {5,S} 2 Cd u0 {1,S} {4,D} @@ -8439,7 +8439,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -8448,7 +8448,7 @@ entry( index = 377, label = "Cds-(Cdd-Cd)(Cds-Cdd-Cd)H", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {5,S} 2 Cd u0 {1,S} {4,D} @@ -8460,7 +8460,7 @@ """, thermo = 'Cds-(Cdd-Cd)(Cds-Cds)H', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -8469,7 +8469,7 @@ entry( index = 378, label = "Cds-CddCtH", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} @@ -8478,7 +8478,7 @@ """, thermo = 'Cds-(Cdd-Cd)CtH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -8487,7 +8487,7 @@ entry( index = 379, label = "Cds-(Cdd-O2d)CtH", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -8497,7 +8497,7 @@ """, thermo = 'Cds-(Cdd-O2d)(Cds-Cds)H', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -8506,7 +8506,7 @@ entry( index = 380, label = "Cds-(Cdd-S2d)CtH", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -8516,7 +8516,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -8525,7 +8525,7 @@ entry( index = 381, label = "Cds-(Cdd-Cd)CtH", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -8535,7 +8535,7 @@ """, thermo = 'Cds-CdsCtH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -8544,7 +8544,7 @@ entry( index = 382, label = "Cds-CddCbH", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} @@ -8553,7 +8553,7 @@ """, thermo = 'Cds-(Cdd-Cd)CbH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -8562,7 +8562,7 @@ entry( index = 383, label = "Cds-(Cdd-O2d)CbH", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -8572,7 +8572,7 @@ """, thermo = 'Cds-(Cdd-O2d)(Cds-Cds)H', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -8581,7 +8581,7 @@ entry( index = 384, label = "Cds-(Cdd-S2d)CbH", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -8591,7 +8591,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -8600,7 +8600,7 @@ entry( index = 385, label = "Cds-(Cdd-Cd)CbH", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -8610,7 +8610,7 @@ """, thermo = 'Cds-CdsCbH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -8619,7 +8619,7 @@ entry( index = 386, label = "Cd-(CbCb)(Cdd)CbCddH", - group = + group = """ 1 * Cd u0 p0 c0 {2,S} {3,D} {4,S} 2 Cb u0 {1,S} {5,B} {6,B} @@ -8636,7 +8636,7 @@ S298 = (5.70303,'J/(mol*K)','+|-',0.511501), ), shortDesc = """Group added & fitted from RMG thermo libraries by Hao-Wei Pang""", - longDesc = + longDesc = """ Fitted from following species using Ridge regression @@ -8648,7 +8648,7 @@ entry( index = 387, label = "Cds-(Cdd-Cd)C=SH", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -8659,7 +8659,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -8668,7 +8668,7 @@ entry( index = 388, label = "Cds-(Cdd-S2d)C=SH", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -8679,7 +8679,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -8688,7 +8688,7 @@ entry( index = 389, label = "Cds-CdsC=SH", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {4,S} 2 CS u0 {1,S} {5,D} @@ -8703,7 +8703,7 @@ S298 = (8.3,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -8712,7 +8712,7 @@ entry( index = 390, label = "Cd-C2sCdH", - group = + group = """ 1 * Cd u0 p0 c0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} @@ -8726,7 +8726,7 @@ S298 = (40.888,'J/(mol*K)','+|-',0.835278), ), shortDesc = """Group added & fitted from RMG thermo libraries by Hao-Wei Pang""", - longDesc = + longDesc = """ Fitted from following species using Ridge regression @@ -8737,7 +8737,7 @@ entry( index = 391, label = "Cds-CdCO", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 C u0 {1,D} @@ -8746,7 +8746,7 @@ """, thermo = 'Cds-CdsCsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -8755,7 +8755,7 @@ entry( index = 392, label = "Cds-CdsCdsOs", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} @@ -8764,7 +8764,7 @@ """, thermo = 'Cds-Cds(Cds-Cds)O2s', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -8773,7 +8773,7 @@ entry( index = 393, label = "Cds-Cds(Cds-O2d)O2s", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {4,S} 2 CO u0 {1,S} {5,D} @@ -8788,7 +8788,7 @@ S298 = (-14.6,'cal/(mol*K)','+|-',0.1), ), shortDesc = """Cd-OCO adj BENSON for RADOM c*coh""", - longDesc = + longDesc = """ """, @@ -8797,7 +8797,7 @@ entry( index = 394, label = "Cds-Cds(Cds-Cd)O2s", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} @@ -8807,7 +8807,7 @@ """, thermo = 'Cds-Cds(Cds-Cds)O2s', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -8816,7 +8816,7 @@ entry( index = 395, label = "Cds-Cds(Cds-Cds)O2s", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} @@ -8831,7 +8831,7 @@ S298 = (-14.4,'cal/(mol*K)','+|-',0.1), ), shortDesc = """Cd-OCd jwb need calc""", - longDesc = + longDesc = """ """, @@ -8840,7 +8840,7 @@ entry( index = 396, label = "Cds-Cds(Cds-Cdd)O2s", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} @@ -8850,7 +8850,7 @@ """, thermo = 'Cds-Cds(Cds-Cdd-Cd)O2s', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -8859,7 +8859,7 @@ entry( index = 397, label = "Cds-Cds(Cds-Cdd-O2d)O2s", - group = + group = """ 1 * Cd u0 {2,S} {4,D} {5,S} 2 Cd u0 {1,S} {3,D} @@ -8870,7 +8870,7 @@ """, thermo = 'Cds-Cds(Cds-Cds)O2s', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -8879,7 +8879,7 @@ entry( index = 398, label = "Cds-Cds(Cds-Cdd-Cd)O2s", - group = + group = """ 1 * Cd u0 {2,S} {4,D} {5,S} 2 Cd u0 {1,S} {3,D} @@ -8890,7 +8890,7 @@ """, thermo = 'Cds-Cds(Cds-Cds)O2s', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -8899,7 +8899,7 @@ entry( index = 399, label = "Cds-CdsCtOs", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} @@ -8908,7 +8908,7 @@ """, thermo = 'Cds-Cds(Cds-Cds)O2s', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -8917,7 +8917,7 @@ entry( index = 400, label = "Cds-CdsCbOs", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} @@ -8931,7 +8931,7 @@ S298 = (-14.4,'cal/(mol*K)','+|-',0.1), ), shortDesc = """Cd-OCb jwb need calc""", - longDesc = + longDesc = """ """, @@ -8940,7 +8940,7 @@ entry( index = 401, label = "Cds-CddCdsOs", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} @@ -8949,7 +8949,7 @@ """, thermo = 'Cds-(Cdd-Cd)(Cds-Cds)O2s', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -8958,7 +8958,7 @@ entry( index = 402, label = "Cds-(Cdd-O2d)(Cds-O2d)O2s", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -8969,7 +8969,7 @@ """, thermo = 'Cds-(Cdd-O2d)CsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -8978,7 +8978,7 @@ entry( index = 403, label = "Cds-(Cdd-O2d)(Cds-Cd)O2s", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -8989,7 +8989,7 @@ """, thermo = 'Cds-(Cdd-O2d)(Cds-Cds)O2s', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -8998,7 +8998,7 @@ entry( index = 404, label = "Cds-(Cdd-O2d)(Cds-Cds)O2s", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -9009,7 +9009,7 @@ """, thermo = 'Cds-(Cdd-O2d)CsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -9018,7 +9018,7 @@ entry( index = 405, label = "Cds-(Cdd-O2d)(Cds-Cdd)O2s", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -9029,7 +9029,7 @@ """, thermo = 'Cds-(Cdd-O2d)(Cds-Cdd-Cd)O2s', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -9038,7 +9038,7 @@ entry( index = 406, label = "Cds-(Cdd-O2d)(Cds-Cdd-O2d)O2s", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {5,S} 2 Cd u0 {1,S} {4,D} @@ -9055,7 +9055,7 @@ S298 = (17.73,'cal/(mol*K)','+|-',0.1), ), shortDesc = """{CCO/O/CCO} RAMAN & GREEN JPCA 2002, 106, 7937-7949""", - longDesc = + longDesc = """ """, @@ -9064,7 +9064,7 @@ entry( index = 407, label = "Cds-(Cdd-O2d)(Cds-Cdd-Cd)O2s", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {5,S} 2 Cd u0 {1,S} {4,D} @@ -9076,7 +9076,7 @@ """, thermo = 'Cds-(Cdd-O2d)(Cds-Cds)O2s', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -9085,7 +9085,7 @@ entry( index = 408, label = "Cds-(Cdd-Cd)(Cds-Cd)O2s", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -9096,7 +9096,7 @@ """, thermo = 'Cds-(Cdd-Cd)(Cds-Cds)O2s', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -9105,7 +9105,7 @@ entry( index = 409, label = "Cds-(Cdd-Cd)(Cds-Cds)O2s", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -9116,7 +9116,7 @@ """, thermo = 'Cds-Cds(Cds-Cds)O2s', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -9125,7 +9125,7 @@ entry( index = 410, label = "Cds-(Cdd-Cd)(Cds-Cdd)O2s", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -9136,7 +9136,7 @@ """, thermo = 'Cds-(Cdd-Cd)(Cds-Cdd-Cd)O2s', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -9145,7 +9145,7 @@ entry( index = 411, label = "Cds-(Cdd-Cd)(Cds-Cdd-O2d)O2s", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {5,S} 2 Cd u0 {1,S} {4,D} @@ -9157,7 +9157,7 @@ """, thermo = 'Cds-Cds(Cds-Cdd-O2d)O2s', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -9166,7 +9166,7 @@ entry( index = 412, label = "Cds-(Cdd-Cd)(Cds-Cdd-Cd)O2s", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {5,S} 2 Cd u0 {1,S} {4,D} @@ -9178,7 +9178,7 @@ """, thermo = 'Cds-(Cdd-Cd)(Cds-Cds)O2s', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -9187,7 +9187,7 @@ entry( index = 413, label = "Cds-CddCtOs", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} @@ -9196,7 +9196,7 @@ """, thermo = 'Cds-(Cdd-Cd)CtOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -9205,7 +9205,7 @@ entry( index = 414, label = "Cds-(Cdd-O2d)CtOs", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -9215,7 +9215,7 @@ """, thermo = 'Cds-(Cdd-O2d)(Cds-Cds)O2s', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -9224,7 +9224,7 @@ entry( index = 415, label = "Cds-(Cdd-Cd)CtOs", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -9234,7 +9234,7 @@ """, thermo = 'Cds-CdsCtOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -9243,7 +9243,7 @@ entry( index = 416, label = "Cds-CddCbOs", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} @@ -9252,7 +9252,7 @@ """, thermo = 'Cds-(Cdd-Cd)CbOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -9261,7 +9261,7 @@ entry( index = 417, label = "Cds-(Cdd-O2d)CbOs", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -9271,7 +9271,7 @@ """, thermo = 'Cds-(Cdd-O2d)(Cds-Cds)O2s', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -9280,7 +9280,7 @@ entry( index = 418, label = "Cds-(Cdd-Cd)CbOs", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -9290,7 +9290,7 @@ """, thermo = 'Cds-CdsCbOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -9299,7 +9299,7 @@ entry( index = 419, label = "Cd-CdCsOs", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 Cs u0 {1,S} @@ -9313,7 +9313,7 @@ S298 = (-50.89,'J/(mol*K)','+|-',5.94), ), shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", - longDesc = + longDesc = """ Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, @@ -9324,7 +9324,7 @@ entry( index = 420, label = "Cds-CdsCsOs", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} @@ -9338,7 +9338,7 @@ S298 = (-12.32,'cal/(mol*K)','+|-',0.1), ), shortDesc = """Cd-OCs BOZZELLI-RADOM vin-oh and del (ccoh-ccohc)""", - longDesc = + longDesc = """ """, @@ -9347,7 +9347,7 @@ entry( index = 421, label = "Cds-CddCsOs", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} @@ -9356,7 +9356,7 @@ """, thermo = 'Cds-(Cdd-Cd)CsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -9365,7 +9365,7 @@ entry( index = 422, label = "Cds-(Cdd-O2d)CsOs", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -9380,7 +9380,7 @@ S298 = (18.58,'cal/(mol*K)','+|-',0.1), ), shortDesc = """{CCO/O/C} RAMAN & GREEN JPCA 2002, 106, 7937-7949""", - longDesc = + longDesc = """ """, @@ -9389,7 +9389,7 @@ entry( index = 423, label = "Cds-(Cdd-Cd)CsOs", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -9399,7 +9399,7 @@ """, thermo = 'Cds-CdsCsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -9408,7 +9408,7 @@ entry( index = 424, label = "Cds-CdCS", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 C u0 {1,D} @@ -9417,7 +9417,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -9426,7 +9426,7 @@ entry( index = 425, label = "Cds-CdsCsSs", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} @@ -9435,7 +9435,7 @@ """, thermo = 'Cds-CdsCsS2', shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2018""", - longDesc = + longDesc = """ " """, @@ -9444,7 +9444,7 @@ entry( index = 426, label = "Cds-CdsCsS2", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} @@ -9458,7 +9458,7 @@ S298 = (-8.4,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -9467,7 +9467,7 @@ entry( index = 427, label = "Cds-CdsCsS4", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} @@ -9481,7 +9481,7 @@ S298 = (-12.89,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -9490,7 +9490,7 @@ entry( index = 428, label = "Cds-CdsCsS6", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} @@ -9504,7 +9504,7 @@ S298 = (-2.61,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -9513,7 +9513,7 @@ entry( index = 429, label = "Cds-CdsCdsSs", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} @@ -9522,7 +9522,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -9531,7 +9531,7 @@ entry( index = 430, label = "Cds-Cds(Cds-Cd)S2s", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} @@ -9541,7 +9541,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -9550,7 +9550,7 @@ entry( index = 431, label = "Cds-Cds(Cds-Cds)S2s", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} @@ -9560,7 +9560,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -9569,7 +9569,7 @@ entry( index = 432, label = "Cds-Cds(Cds-Cdd)S2s", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} @@ -9579,7 +9579,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -9588,7 +9588,7 @@ entry( index = 433, label = "Cds-Cds(Cds-Cdd-S2d)S2s", - group = + group = """ 1 * Cd u0 {2,S} {4,D} {5,S} 2 Cd u0 {1,S} {3,D} @@ -9599,7 +9599,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -9608,7 +9608,7 @@ entry( index = 434, label = "Cds-Cds(Cds-Cdd-Cd)S2s", - group = + group = """ 1 * Cd u0 {2,S} {4,D} {5,S} 2 Cd u0 {1,S} {3,D} @@ -9619,7 +9619,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -9628,7 +9628,7 @@ entry( index = 435, label = "Cds-CdsCtSs", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} @@ -9637,7 +9637,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -9646,7 +9646,7 @@ entry( index = 436, label = "Cds-CdsCbSs", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} @@ -9655,7 +9655,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -9664,7 +9664,7 @@ entry( index = 437, label = "Cds-CddCsSs", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} @@ -9673,7 +9673,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -9682,7 +9682,7 @@ entry( index = 438, label = "Cds-(Cdd-S2d)CsSs", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -9692,7 +9692,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -9701,7 +9701,7 @@ entry( index = 439, label = "Cds-(Cdd-Cd)CsSs", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -9711,7 +9711,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -9720,7 +9720,7 @@ entry( index = 440, label = "Cds-CddCdsSs", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} @@ -9729,7 +9729,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -9738,7 +9738,7 @@ entry( index = 441, label = "Cds-(Cdd-S2d)(Cds-Cd)S2s", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -9749,7 +9749,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -9758,7 +9758,7 @@ entry( index = 442, label = "Cds-(Cdd-S2d)(Cds-Cds)S2s", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -9769,7 +9769,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -9778,7 +9778,7 @@ entry( index = 443, label = "Cds-(Cdd-S2d)(Cds-Cdd)S2s", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -9789,7 +9789,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -9798,7 +9798,7 @@ entry( index = 444, label = "Cds-(Cdd-S2d)(Cds-Cdd-S2d)S2s", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {5,S} 2 Cd u0 {1,S} {4,D} @@ -9810,7 +9810,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -9819,7 +9819,7 @@ entry( index = 445, label = "Cds-(Cdd-S2d)(Cds-Cdd-Cd)S2s", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {5,S} 2 Cd u0 {1,S} {4,D} @@ -9831,7 +9831,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -9840,7 +9840,7 @@ entry( index = 446, label = "Cds-(Cdd-Cd)(Cds-Cd)S2s", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -9851,7 +9851,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -9860,7 +9860,7 @@ entry( index = 447, label = "Cds-(Cdd-Cd)(Cds-Cds)S2s", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -9871,7 +9871,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -9880,7 +9880,7 @@ entry( index = 448, label = "Cds-(Cdd-Cd)(Cds-Cdd)S2s", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -9891,7 +9891,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -9900,7 +9900,7 @@ entry( index = 449, label = "Cds-(Cdd-Cd)(Cds-Cdd-S2d)S2s", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {5,S} 2 Cd u0 {1,S} {4,D} @@ -9912,7 +9912,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -9921,7 +9921,7 @@ entry( index = 450, label = "Cds-(Cdd-Cd)(Cds-Cdd-Cd)S2s", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {5,S} 2 Cd u0 {1,S} {4,D} @@ -9933,7 +9933,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -9942,7 +9942,7 @@ entry( index = 451, label = "Cds-CddCtSs", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} @@ -9951,7 +9951,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -9960,7 +9960,7 @@ entry( index = 452, label = "Cds-(Cdd-S2d)CtSs", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -9970,7 +9970,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -9979,7 +9979,7 @@ entry( index = 453, label = "Cds-(Cdd-Cd)CtSs", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -9989,7 +9989,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -9998,7 +9998,7 @@ entry( index = 454, label = "Cds-CddCbSs", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} @@ -10007,7 +10007,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -10016,7 +10016,7 @@ entry( index = 455, label = "Cds-(Cdd-S2d)CbSs", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -10026,7 +10026,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -10035,7 +10035,7 @@ entry( index = 456, label = "Cds-(Cdd-Cd)CbSs", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -10045,7 +10045,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -10054,7 +10054,7 @@ entry( index = 457, label = "Cds-(Cdd-S2d)C=SSs", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -10065,7 +10065,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -10074,7 +10074,7 @@ entry( index = 458, label = "Cds-CdsC=SSs", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {4,S} 2 CS u0 {1,S} {5,D} @@ -10084,7 +10084,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -10093,7 +10093,7 @@ entry( index = 459, label = "Cds-CdCC", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 C u0 {1,D} @@ -10102,7 +10102,7 @@ """, thermo = 'Cds-CdsCsCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -10111,7 +10111,7 @@ entry( index = 460, label = "Cds-CdsCsCs", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} @@ -10125,7 +10125,7 @@ S298 = (-12.7,'cal/(mol*K)','+|-',0.12), ), shortDesc = """Cd-CsCs BENSON""", - longDesc = + longDesc = """ """, @@ -10134,7 +10134,7 @@ entry( index = 461, label = "Cds-CdsCdsCs", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} @@ -10143,7 +10143,7 @@ """, thermo = 'Cds-Cds(Cds-Cds)Cs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -10152,7 +10152,7 @@ entry( index = 462, label = "Cd-CdCs(CO)", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 CO u0 {1,S} {5,D} @@ -10167,7 +10167,7 @@ S298 = (-51.26,'J/(mol*K)','+|-',6.6), ), shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", - longDesc = + longDesc = """ Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, @@ -10178,7 +10178,7 @@ entry( index = 463, label = "Cds-Cds(Cds-Cd)Cs", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} @@ -10188,7 +10188,7 @@ """, thermo = 'Cds-Cds(Cds-Cds)Cs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -10197,7 +10197,7 @@ entry( index = 464, label = "Cds-Cds(Cds-Cds)Cs", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} @@ -10212,7 +10212,7 @@ S298 = (-14.6,'cal/(mol*K)','+|-',0.12), ), shortDesc = """Cd-CdCs BENSON""", - longDesc = + longDesc = """ """, @@ -10221,7 +10221,7 @@ entry( index = 465, label = "Cds-Cds(Cds-Cdd)Cs", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} @@ -10231,7 +10231,7 @@ """, thermo = 'Cds-Cds(Cds-Cdd-Cd)Cs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -10240,7 +10240,7 @@ entry( index = 466, label = "Cd-CdCs(CCO)", - group = + group = """ 1 * Cd u0 {2,S} {4,S} {5,D} 2 Cd u0 {1,S} {3,D} @@ -10256,7 +10256,7 @@ S298 = (-48.01,'J/(mol*K)','+|-',9.33), ), shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", - longDesc = + longDesc = """ Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, @@ -10267,7 +10267,7 @@ entry( index = 467, label = "Cds-Cds(Cds-Cdd-S2d)Cs", - group = + group = """ 1 * Cd u0 {2,S} {4,D} {5,S} 2 Cd u0 {1,S} {3,D} @@ -10278,7 +10278,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -10287,7 +10287,7 @@ entry( index = 468, label = "Cds-Cds(Cds-Cdd-Cd)Cs", - group = + group = """ 1 * Cd u0 {2,S} {4,D} {5,S} 2 Cd u0 {1,S} {3,D} @@ -10298,7 +10298,7 @@ """, thermo = 'Cds-Cds(Cds-Cds)Cs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -10307,7 +10307,7 @@ entry( index = 469, label = "Cds-CdsCdsCds", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} @@ -10316,7 +10316,7 @@ """, thermo = 'Cds-Cds(Cds-Cds)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -10325,7 +10325,7 @@ entry( index = 470, label = "Cds-Cds(Cds-O2d)(Cds-O2d)", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 CO u0 {1,S} {5,D} @@ -10336,7 +10336,7 @@ """, thermo = 'Cds-CdsCsCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -10345,7 +10345,7 @@ entry( index = 471, label = "Cds-Cds(Cds-O2d)(Cds-Cd)", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 CO u0 {1,S} {6,D} @@ -10356,7 +10356,7 @@ """, thermo = 'Cds-Cds(Cds-O2d)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -10365,7 +10365,7 @@ entry( index = 472, label = "Cds-Cds(Cds-O2d)(Cds-Cds)", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 CO u0 {1,S} {6,D} @@ -10381,7 +10381,7 @@ S298 = (-16.5,'cal/(mol*K)','+|-',0.12), ), shortDesc = """Cd-COCd from CD/CD2/ jwb est 6/97""", - longDesc = + longDesc = """ AG Vandeputte, added 7 kcal/mol to the following value (see phd M Sabbe) """, @@ -10390,7 +10390,7 @@ entry( index = 473, label = "Cds-Cds(Cds-O2d)(Cds-Cdd)", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 CO u0 {1,S} {6,D} @@ -10401,7 +10401,7 @@ """, thermo = 'Cds-Cds(Cds-O2d)(Cds-Cdd-Cd)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -10410,7 +10410,7 @@ entry( index = 474, label = "Cds-Cds(Cds-O2d)(Cds-Cdd-O2d)", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {5,D} 2 Cd u0 {1,S} {4,D} @@ -10422,7 +10422,7 @@ """, thermo = 'Cd-CdCs(CCO)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -10431,7 +10431,7 @@ entry( index = 475, label = "Cds-Cds(Cds-O2d)(Cds-Cdd-Cd)", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {5,D} 2 Cd u0 {1,S} {4,D} @@ -10443,7 +10443,7 @@ """, thermo = 'Cds-Cds(Cds-O2d)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -10452,7 +10452,7 @@ entry( index = 476, label = "Cds-Cds(Cds-Cd)(Cds-Cd)", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 Cd u0 {1,S} {5,D} @@ -10463,7 +10463,7 @@ """, thermo = 'Cds-Cds(Cds-Cds)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -10472,7 +10472,7 @@ entry( index = 477, label = "Cds-Cds(Cds-Cds)(Cds-Cds)", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 Cd u0 {1,S} {5,D} @@ -10488,7 +10488,7 @@ S298 = (-15.67,'cal/(mol*K)','+|-',0.12), ), shortDesc = """Cd-CdCd Hf=3D est S,Cp mopac nov99""", - longDesc = + longDesc = """ AG Vandeputte, added 7 kcal/mol to the following value (see phd M Sabbe) """, @@ -10497,7 +10497,7 @@ entry( index = 478, label = "Cds-Cds(Cds-Cds)(Cds-Cdd)", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 Cd u0 {1,S} {5,D} @@ -10508,7 +10508,7 @@ """, thermo = 'Cds-Cds(Cds-Cds)(Cds-Cdd-Cd)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -10517,7 +10517,7 @@ entry( index = 479, label = "Cds-Cds(Cds-Cds)(Cds-Cdd-O2d)", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {5,D} 2 Cd u0 {1,S} {4,D} @@ -10529,7 +10529,7 @@ """, thermo = 'Cd-CdCs(CCO)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -10538,7 +10538,7 @@ entry( index = 480, label = "Cds-Cds(Cds-Cds)(Cds-Cdd-S2d)", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {5,D} 2 Cd u0 {1,S} {4,D} @@ -10550,7 +10550,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -10559,7 +10559,7 @@ entry( index = 481, label = "Cds-Cds(Cds-Cds)(Cds-Cdd-Cd)", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {5,D} 2 Cd u0 {1,S} {4,D} @@ -10571,7 +10571,7 @@ """, thermo = 'Cds-Cds(Cds-Cds)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -10580,7 +10580,7 @@ entry( index = 482, label = "Cds-Cds(Cds-Cdd)(Cds-Cdd)", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 Cd u0 {1,S} {5,D} @@ -10591,7 +10591,7 @@ """, thermo = 'Cds-Cds(Cds-Cdd-Cd)(Cds-Cdd-Cd)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -10600,7 +10600,7 @@ entry( index = 483, label = "Cds-Cds(Cds-Cdd-O2d)(Cds-Cdd-O2d)", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {6,D} 2 Cd u0 {1,S} {4,D} @@ -10613,7 +10613,7 @@ """, thermo = 'Cds-Cds(Cds-Cds)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -10622,7 +10622,7 @@ entry( index = 484, label = "Cds-Cds(Cds-Cdd-O2d)(Cds-Cdd-Cd)", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {6,D} 2 Cd u0 {1,S} {4,D} @@ -10635,7 +10635,7 @@ """, thermo = 'Cds-Cds(Cds-Cds)(Cds-Cdd-O2d)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -10644,7 +10644,7 @@ entry( index = 485, label = "Cds-Cds(Cds-Cdd-S2d)(Cds-Cdd-S2d)", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {6,D} 2 Cd u0 {1,S} {4,D} @@ -10657,7 +10657,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -10666,7 +10666,7 @@ entry( index = 486, label = "Cds-Cds(Cds-Cdd-S2d)(Cds-Cdd-Cd)", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {6,D} 2 Cd u0 {1,S} {4,D} @@ -10679,7 +10679,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -10688,7 +10688,7 @@ entry( index = 487, label = "Cds-Cds(Cds-Cdd-Cd)(Cds-Cdd-Cd)", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {6,D} 2 Cd u0 {1,S} {4,D} @@ -10701,7 +10701,7 @@ """, thermo = 'Cds-Cds(Cds-Cds)(Cds-Cdd-Cd)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -10710,7 +10710,7 @@ entry( index = 488, label = "Cds-CdsCtCs", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} @@ -10724,7 +10724,7 @@ S298 = (-13.02,'cal/(mol*K)','+|-',0.12), ), shortDesc = """Cd-CtCs RAMAN & GREEN JPCA 2002, 106, 11141-11149""", - longDesc = + longDesc = """ """, @@ -10733,7 +10733,7 @@ entry( index = 489, label = "Cds-CdsCtCds", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} @@ -10742,7 +10742,7 @@ """, thermo = 'Cds-Cds(Cds-Cds)Ct', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -10751,7 +10751,7 @@ entry( index = 490, label = "Cds-CdsCt(Cds-O2d)", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {4,S} 2 CO u0 {1,S} {5,D} @@ -10761,7 +10761,7 @@ """, thermo = 'Cds-Cds(Cds-O2d)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -10770,7 +10770,7 @@ entry( index = 491, label = "Cds-CdsCt(Cds-Cd)", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} @@ -10780,7 +10780,7 @@ """, thermo = 'Cds-Cds(Cds-Cds)Ct', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -10789,7 +10789,7 @@ entry( index = 492, label = "Cds-Cds(Cds-Cds)Ct", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} @@ -10804,7 +10804,7 @@ S298 = (-14.65,'cal/(mol*K)','+|-',0.12), ), shortDesc = """Cd-CtCd RAMAN & GREEN JPCA 2002, 106, 11141-11149""", - longDesc = + longDesc = """ """, @@ -10813,7 +10813,7 @@ entry( index = 493, label = "Cds-Cds(Cds-Cdd)Ct", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} @@ -10823,7 +10823,7 @@ """, thermo = 'Cds-Cds(Cds-Cdd-Cd)Ct', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -10832,7 +10832,7 @@ entry( index = 494, label = "Cds-Cds(Cds-Cdd-O2d)Ct", - group = + group = """ 1 * Cd u0 {2,S} {4,D} {5,S} 2 Cd u0 {1,S} {3,D} @@ -10843,7 +10843,7 @@ """, thermo = 'Cds-Cds(Cds-Cds)(Cds-Cdd-O2d)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -10852,7 +10852,7 @@ entry( index = 495, label = "Cds-Cds(Cds-Cdd-S2d)Ct", - group = + group = """ 1 * Cd u0 {2,S} {4,D} {5,S} 2 Cd u0 {1,S} {3,D} @@ -10863,7 +10863,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -10872,7 +10872,7 @@ entry( index = 496, label = "Cds-Cds(Cds-Cdd-Cd)Ct", - group = + group = """ 1 * Cd u0 {2,S} {4,D} {5,S} 2 Cd u0 {1,S} {3,D} @@ -10883,7 +10883,7 @@ """, thermo = 'Cds-Cds(Cds-Cds)Ct', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -10892,7 +10892,7 @@ entry( index = 497, label = "Cds-CdsCtCt", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} @@ -10906,7 +10906,7 @@ S298 = (-13.51,'cal/(mol*K)','+|-',0.12), ), shortDesc = """Cd-CtCt RAMAN & GREEN JPCA 2002, 106, 11141-11149""", - longDesc = + longDesc = """ """, @@ -10915,7 +10915,7 @@ entry( index = 498, label = "Cds-CdsCbCs", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} @@ -10929,7 +10929,7 @@ S298 = (-14.6,'cal/(mol*K)','+|-',0.12), ), shortDesc = """Cd-CbCs BENSON""", - longDesc = + longDesc = """ """, @@ -10938,7 +10938,7 @@ entry( index = 499, label = "Cds-CdsCbCds", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} @@ -10947,7 +10947,7 @@ """, thermo = 'Cds-Cds(Cds-Cds)Cb', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -10956,7 +10956,7 @@ entry( index = 500, label = "Cds-CdsCb(Cds-O2d)", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {4,S} 2 CO u0 {1,S} {5,D} @@ -10966,7 +10966,7 @@ """, thermo = 'Cds-Cds(Cds-O2d)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -10975,7 +10975,7 @@ entry( index = 501, label = "Cds-Cds(Cds-Cd)Cb", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} @@ -10985,7 +10985,7 @@ """, thermo = 'Cds-Cds(Cds-Cds)Cb', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -10994,7 +10994,7 @@ entry( index = 502, label = "Cds-Cds(Cds-Cds)Cb", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} @@ -11009,7 +11009,7 @@ S298 = (-16.5,'cal/(mol*K)','+|-',0.12), ), shortDesc = """Cd-CbCd BOZZELLI =3D Cd/Cs/Cb + (Cd/Cs/Cd - Cd/Cs/Cs)""", - longDesc = + longDesc = """ """, @@ -11018,7 +11018,7 @@ entry( index = 503, label = "Cds-Cds(Cds-Cdd)Cb", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} @@ -11028,7 +11028,7 @@ """, thermo = 'Cds-Cds(Cds-Cdd-Cd)Cb', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -11037,7 +11037,7 @@ entry( index = 504, label = "Cds-Cds(Cds-Cdd-O2d)Cb", - group = + group = """ 1 * Cd u0 {2,S} {4,D} {5,S} 2 Cd u0 {1,S} {3,D} @@ -11048,7 +11048,7 @@ """, thermo = 'Cds-Cds(Cds-Cds)(Cds-Cdd-O2d)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -11057,7 +11057,7 @@ entry( index = 505, label = "Cds-Cds(Cds-Cdd-S2d)Cb", - group = + group = """ 1 * Cd u0 {2,S} {4,D} {5,S} 2 Cd u0 {1,S} {3,D} @@ -11068,7 +11068,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -11077,7 +11077,7 @@ entry( index = 506, label = "Cds-Cds(Cds-Cdd-Cd)Cb", - group = + group = """ 1 * Cd u0 {2,S} {4,D} {5,S} 2 Cd u0 {1,S} {3,D} @@ -11088,7 +11088,7 @@ """, thermo = 'Cds-Cds(Cds-Cds)Cb', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -11097,7 +11097,7 @@ entry( index = 507, label = "Cds-CdsCbCt", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} @@ -11111,7 +11111,7 @@ S298 = (-17.04,'cal/(mol*K)','+|-',0.12), ), shortDesc = """Cd-CbCt Hf=3D est S,Cp mopac nov99""", - longDesc = + longDesc = """ """, @@ -11120,7 +11120,7 @@ entry( index = 508, label = "Cds-CdsCbCb", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} @@ -11134,7 +11134,7 @@ S298 = (-16.5,'cal/(mol*K)','+|-',0.12), ), shortDesc = """Cd-CbCb BOZZELLI =3D Cd/Cs/Cb + (Cd/Cs/Cb - Cd/Cs/Cs)""", - longDesc = + longDesc = """ """, @@ -11143,7 +11143,7 @@ entry( index = 509, label = "Cds-CddCsCs", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} @@ -11152,7 +11152,7 @@ """, thermo = 'Cds-(Cdd-Cd)CsCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -11161,7 +11161,7 @@ entry( index = 510, label = "Cds-(Cdd-O2d)CsCs", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -11176,7 +11176,7 @@ S298 = (84.72,'J/(mol*K)','+|-',5.55), ), shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", - longDesc = + longDesc = """ Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, @@ -11187,7 +11187,7 @@ entry( index = 511, label = "Cds-(Cdd-S2d)CsCs", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -11197,7 +11197,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -11206,7 +11206,7 @@ entry( index = 512, label = "Cds-(Cdd-Cd)CsCs", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -11216,7 +11216,7 @@ """, thermo = 'Cds-CdsCsCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -11225,7 +11225,7 @@ entry( index = 513, label = "Cds-CddCdsCs", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} @@ -11234,7 +11234,7 @@ """, thermo = 'Cds-(Cdd-Cd)(Cds-Cds)Cs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -11243,7 +11243,7 @@ entry( index = 514, label = "Cds-(Cdd-O2d)(Cds-O2d)Cs", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -11254,7 +11254,7 @@ """, thermo = 'Cds-(Cdd-O2d)CsCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -11263,7 +11263,7 @@ entry( index = 515, label = "Cds-(Cdd-O2d)(Cds-Cd)Cs", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -11274,7 +11274,7 @@ """, thermo = 'Cds-(Cdd-O2d)(Cds-Cds)Cs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -11283,7 +11283,7 @@ entry( index = 516, label = "Cds-(Cdd-O2d)(Cds-Cds)Cs", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -11294,7 +11294,7 @@ """, thermo = 'Cds-(Cdd-O2d)CsCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -11303,7 +11303,7 @@ entry( index = 517, label = "Cds-(Cdd-O2d)(Cds-Cdd)Cs", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -11314,7 +11314,7 @@ """, thermo = 'Cds-(Cdd-O2d)(Cds-Cdd-Cd)Cs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -11323,7 +11323,7 @@ entry( index = 518, label = "Cds-(Cdd-O2d)(Cds-Cdd-O2d)Cs", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {5,S} 2 Cd u0 {1,S} {4,D} @@ -11340,7 +11340,7 @@ S298 = (19.65,'cal/(mol*K)','+|-',0.12), ), shortDesc = """{CCO/C/CCO} RAMAN & GREEN JPCA 2002, 106, 7937-7949""", - longDesc = + longDesc = """ """, @@ -11349,7 +11349,7 @@ entry( index = 519, label = "Cds-(Cdd-O2d)(Cds-Cdd-Cd)Cs", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {5,S} 2 Cd u0 {1,S} {4,D} @@ -11361,7 +11361,7 @@ """, thermo = 'Cds-(Cdd-O2d)(Cds-Cds)Cs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -11370,7 +11370,7 @@ entry( index = 520, label = "Cds-(Cdd-S2d)(Cds-Cd)Cs", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -11381,7 +11381,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -11390,7 +11390,7 @@ entry( index = 521, label = "Cds-(Cdd-S2d)(Cds-Cds)Cs", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -11401,7 +11401,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -11410,7 +11410,7 @@ entry( index = 522, label = "Cds-(Cdd-S2d)(Cds-Cdd)Cs", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -11421,7 +11421,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -11430,7 +11430,7 @@ entry( index = 523, label = "Cds-(Cdd-S2d)(Cds-Cdd-S2d)Cs", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {5,S} 2 Cd u0 {1,S} {4,D} @@ -11442,7 +11442,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -11451,7 +11451,7 @@ entry( index = 524, label = "Cds-(Cdd-S2d)(Cds-Cdd-Cd)Cs", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {5,S} 2 Cd u0 {1,S} {4,D} @@ -11463,7 +11463,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -11472,7 +11472,7 @@ entry( index = 525, label = "Cds-(Cdd-Cd)(Cds-Cd)Cs", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -11483,7 +11483,7 @@ """, thermo = 'Cds-(Cdd-Cd)(Cds-Cds)Cs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -11492,7 +11492,7 @@ entry( index = 526, label = "Cds-(Cdd-Cd)(Cds-Cds)Cs", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -11503,7 +11503,7 @@ """, thermo = 'Cds-Cds(Cds-Cds)Cs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -11512,7 +11512,7 @@ entry( index = 527, label = "Cds-(Cdd-Cd)(Cds-Cdd)Cs", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -11523,7 +11523,7 @@ """, thermo = 'Cds-(Cdd-Cd)(Cds-Cdd-Cd)Cs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -11532,7 +11532,7 @@ entry( index = 528, label = "Cds-(Cdd-Cd)(Cds-Cdd-O2d)Cs", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {5,S} 2 Cd u0 {1,S} {4,D} @@ -11544,7 +11544,7 @@ """, thermo = 'Cd-CdCs(CCO)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -11553,7 +11553,7 @@ entry( index = 529, label = "Cds-(Cdd-Cd)(Cds-Cdd-S2d)Cs", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {5,S} 2 Cd u0 {1,S} {4,D} @@ -11565,7 +11565,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -11574,7 +11574,7 @@ entry( index = 530, label = "Cds-(Cdd-Cd)(Cds-Cdd-Cd)Cs", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {5,S} 2 Cd u0 {1,S} {4,D} @@ -11586,7 +11586,7 @@ """, thermo = 'Cds-(Cdd-Cd)(Cds-Cds)Cs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -11595,7 +11595,7 @@ entry( index = 531, label = "Cds-CddCdsCds", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} @@ -11604,7 +11604,7 @@ """, thermo = 'Cds-(Cdd-Cd)(Cds-Cds)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -11613,7 +11613,7 @@ entry( index = 532, label = "Cds-(Cdd-O2d)(Cds-O2d)(Cds-O2d)", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -11625,7 +11625,7 @@ """, thermo = 'Cds-(Cdd-O2d)CsCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -11634,7 +11634,7 @@ entry( index = 533, label = "Cds-(Cdd-O2d)(Cds-Cd)(Cds-O2d)", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -11646,7 +11646,7 @@ """, thermo = 'Cds-(Cdd-O2d)(Cds-Cds)(Cds-O2d)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -11655,7 +11655,7 @@ entry( index = 534, label = "Cds-(Cdd-O2d)(Cds-Cds)(Cds-O2d)", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -11667,7 +11667,7 @@ """, thermo = 'Cds-(Cdd-O2d)(Cds-O2d)Cs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -11676,7 +11676,7 @@ entry( index = 535, label = "Cds-(Cdd-O2d)(Cds-Cdd)(Cds-O2d)", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -11688,7 +11688,7 @@ """, thermo = 'Cds-(Cdd-O2d)(Cds-Cdd-Cd)(Cds-O2d)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -11697,7 +11697,7 @@ entry( index = 536, label = "Cds-(Cdd-O2d)(Cds-Cdd-O2d)(Cds-O2d)", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} @@ -11710,7 +11710,7 @@ """, thermo = 'Cds-(Cdd-O2d)(Cds-Cdd-O2d)Cs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -11719,7 +11719,7 @@ entry( index = 537, label = "Cds-(Cdd-O2d)(Cds-Cdd-Cd)(Cds-O2d)", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} @@ -11732,7 +11732,7 @@ """, thermo = 'Cds-(Cdd-O2d)(Cds-Cds)(Cds-O2d)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -11741,7 +11741,7 @@ entry( index = 538, label = "Cds-(Cdd-O2d)(Cds-Cd)(Cds-Cd)", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -11753,7 +11753,7 @@ """, thermo = 'Cds-(Cdd-O2d)(Cds-Cds)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -11762,7 +11762,7 @@ entry( index = 539, label = "Cds-(Cdd-O2d)(Cds-Cds)(Cds-Cds)", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -11774,7 +11774,7 @@ """, thermo = 'Cds-(Cdd-O2d)CsCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -11783,7 +11783,7 @@ entry( index = 540, label = "Cds-(Cdd-O2d)(Cds-Cdd)(Cds-Cds)", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -11795,7 +11795,7 @@ """, thermo = 'Cds-(Cdd-O2d)(Cds-Cdd-Cd)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -11804,7 +11804,7 @@ entry( index = 541, label = "Cds-(Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cds)", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} @@ -11817,7 +11817,7 @@ """, thermo = 'Cds-(Cdd-O2d)(Cds-Cdd-O2d)Cs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -11826,7 +11826,7 @@ entry( index = 542, label = "Cds-(Cdd-O2d)(Cds-Cdd-Cd)(Cds-Cds)", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} @@ -11839,7 +11839,7 @@ """, thermo = 'Cds-(Cdd-O2d)(Cds-Cds)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -11848,7 +11848,7 @@ entry( index = 543, label = "Cds-(Cdd-O2d)(Cds-Cdd)(Cds-Cdd)", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -11860,7 +11860,7 @@ """, thermo = 'Cds-(Cdd-O2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -11869,7 +11869,7 @@ entry( index = 544, label = "Cds-(Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cdd-O2d)", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 Cd u0 {1,S} {5,D} @@ -11883,7 +11883,7 @@ """, thermo = 'Cds-(Cdd-O2d)(Cds-Cds)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -11892,7 +11892,7 @@ entry( index = 545, label = "Cds-(Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cdd-Cd)", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 Cd u0 {1,S} {5,D} @@ -11906,7 +11906,7 @@ """, thermo = 'Cds-(Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -11915,7 +11915,7 @@ entry( index = 546, label = "Cds-(Cdd-O2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 Cd u0 {1,S} {5,D} @@ -11929,7 +11929,7 @@ """, thermo = 'Cds-(Cdd-O2d)(Cds-Cds)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -11938,7 +11938,7 @@ entry( index = 547, label = "Cds-(Cdd-Cd)(Cds-O2d)(Cds-O2d)", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -11950,7 +11950,7 @@ """, thermo = 'Cds-Cds(Cds-O2d)(Cds-O2d)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -11959,7 +11959,7 @@ entry( index = 548, label = "Cds-(Cdd-Cd)(Cds-O2d)(Cds-Cd)", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -11971,7 +11971,7 @@ """, thermo = 'Cds-(Cdd-Cd)(Cds-O2d)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -11980,7 +11980,7 @@ entry( index = 549, label = "Cds-(Cdd-Cd)(Cds-O2d)(Cds-Cds)", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -11992,7 +11992,7 @@ """, thermo = 'Cds-Cds(Cds-O2d)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -12001,7 +12001,7 @@ entry( index = 550, label = "Cds-(Cdd-Cd)(Cds-O2d)(Cds-Cdd)", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -12013,7 +12013,7 @@ """, thermo = 'Cds-(Cdd-Cd)(Cds-O2d)(Cds-Cdd-Cd)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -12022,7 +12022,7 @@ entry( index = 551, label = "Cds-(Cdd-Cd)(Cds-O2d)(Cds-Cdd-O2d)", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} @@ -12035,7 +12035,7 @@ """, thermo = 'Cds-Cds(Cds-O2d)(Cds-Cdd-O2d)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -12044,7 +12044,7 @@ entry( index = 552, label = "Cds-(Cdd-Cd)(Cds-O2d)(Cds-Cdd-Cd)", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} @@ -12057,7 +12057,7 @@ """, thermo = 'Cds-(Cdd-Cd)(Cds-O2d)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -12066,7 +12066,7 @@ entry( index = 553, label = "Cds-(Cdd-S2d)(Cds-Cd)(Cds-Cd)", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -12078,7 +12078,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -12087,7 +12087,7 @@ entry( index = 554, label = "Cds-(Cdd-S2d)(Cds-Cds)(Cds-Cds)", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -12099,7 +12099,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -12108,7 +12108,7 @@ entry( index = 555, label = "Cds-(Cdd-S2d)(Cds-Cdd)(Cds-Cds)", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -12120,7 +12120,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -12129,7 +12129,7 @@ entry( index = 556, label = "Cds-(Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cds)", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} @@ -12142,7 +12142,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -12151,7 +12151,7 @@ entry( index = 557, label = "Cds-(Cdd-S2d)(Cds-Cdd-Cd)(Cds-Cds)", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} @@ -12164,7 +12164,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -12173,7 +12173,7 @@ entry( index = 558, label = "Cds-(Cdd-S2d)(Cds-Cdd)(Cds-Cdd)", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -12185,7 +12185,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -12194,7 +12194,7 @@ entry( index = 559, label = "Cds-(Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-S2d)", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 Cd u0 {1,S} {5,D} @@ -12208,7 +12208,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -12217,7 +12217,7 @@ entry( index = 560, label = "Cds-(Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-Cd)", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 Cd u0 {1,S} {5,D} @@ -12231,7 +12231,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -12240,7 +12240,7 @@ entry( index = 561, label = "Cds-(Cdd-S2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 Cd u0 {1,S} {5,D} @@ -12254,7 +12254,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -12263,7 +12263,7 @@ entry( index = 562, label = "Cds-(Cdd-Cd)(Cds-Cd)(Cds-Cd)", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -12275,7 +12275,7 @@ """, thermo = 'Cds-(Cdd-Cd)(Cds-Cds)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -12284,7 +12284,7 @@ entry( index = 563, label = "Cds-(Cdd-Cd)(Cds-Cds)(Cds-Cds)", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -12296,7 +12296,7 @@ """, thermo = 'Cds-Cds(Cds-Cds)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -12305,7 +12305,7 @@ entry( index = 564, label = "Cds-(Cdd-Cd)(Cds-Cdd)(Cds-Cds)", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -12317,7 +12317,7 @@ """, thermo = 'Cds-(Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -12326,7 +12326,7 @@ entry( index = 565, label = "Cds-(Cdd-Cd)(Cds-Cdd-O2d)(Cds-Cds)", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} @@ -12339,7 +12339,7 @@ """, thermo = 'Cds-Cds(Cds-Cds)(Cds-Cdd-O2d)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -12348,7 +12348,7 @@ entry( index = 566, label = "Cds-(Cdd-Cd)(Cds-Cdd-S2d)(Cds-Cds)", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} @@ -12361,7 +12361,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -12370,7 +12370,7 @@ entry( index = 567, label = "Cds-(Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cds)", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} @@ -12383,7 +12383,7 @@ """, thermo = 'Cds-(Cdd-Cd)(Cds-Cds)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -12392,7 +12392,7 @@ entry( index = 568, label = "Cd-((Cd)(CdH)CdCdd)((H)CdH)((HH)Cd)CdCdCdd", - group = + group = """ 1 * Cd u0 p0 c0 {2,S} {3,S} {7,D} 2 Cd u0 {1,S} {4,S} {9,D} @@ -12417,7 +12417,7 @@ S298 = (24.9144,'J/(mol*K)','+|-',0.348033), ), shortDesc = """Group added & fitted from RMG thermo libraries by Hao-Wei Pang""", - longDesc = + longDesc = """ Fitted from following species using Ridge regression """, @@ -12426,7 +12426,7 @@ entry( index = 569, label = "Cds-(Cdd-Cd)(Cds-Cdd)(Cds-Cdd)", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -12438,7 +12438,7 @@ """, thermo = 'Cds-(Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -12447,7 +12447,7 @@ entry( index = 570, label = "Cds-(Cdd-Cd)(Cds-Cdd-O2d)(Cds-Cdd-O2d)", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 Cd u0 {1,S} {5,D} @@ -12461,7 +12461,7 @@ """, thermo = 'Cds-Cds(Cds-Cdd-O2d)(Cds-Cdd-O2d)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -12470,7 +12470,7 @@ entry( index = 571, label = "Cds-(Cdd-Cd)(Cds-Cdd-O2d)(Cds-Cdd-Cd)", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 Cd u0 {1,S} {5,D} @@ -12484,7 +12484,7 @@ """, thermo = 'Cds-(Cdd-Cd)(Cds-Cdd-O2d)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -12493,7 +12493,7 @@ entry( index = 572, label = "Cds-(Cdd-Cd)(Cds-Cdd-S2d)(Cds-Cdd-S2d)", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 Cd u0 {1,S} {5,D} @@ -12507,7 +12507,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -12516,7 +12516,7 @@ entry( index = 573, label = "Cds-(Cdd-Cd)(Cds-Cdd-S2d)(Cds-Cdd-Cd)", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 Cd u0 {1,S} {5,D} @@ -12530,7 +12530,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -12539,7 +12539,7 @@ entry( index = 574, label = "Cds-(Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 Cd u0 {1,S} {5,D} @@ -12553,7 +12553,7 @@ """, thermo = 'Cds-(Cdd-Cd)(Cds-Cds)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -12562,7 +12562,7 @@ entry( index = 575, label = "Cds-CddCtCs", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} @@ -12571,7 +12571,7 @@ """, thermo = 'Cds-(Cdd-Cd)CtCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -12580,7 +12580,7 @@ entry( index = 576, label = "Cds-(Cdd-O2d)CtCs", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -12590,7 +12590,7 @@ """, thermo = 'Cds-(Cdd-O2d)(Cds-Cds)Cs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -12599,7 +12599,7 @@ entry( index = 577, label = "Cds-(Cdd-S2d)CtCs", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -12609,7 +12609,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -12618,7 +12618,7 @@ entry( index = 578, label = "Cds-(Cdd-Cd)CtCs", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -12628,7 +12628,7 @@ """, thermo = 'Cds-CdsCtCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -12637,7 +12637,7 @@ entry( index = 579, label = "Cds-CddCtCds", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} @@ -12646,7 +12646,7 @@ """, thermo = 'Cds-(Cdd-Cd)(Cds-Cds)Ct', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -12655,7 +12655,7 @@ entry( index = 580, label = "Cds-(Cdd-O2d)(Cds-O2d)Ct", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -12666,7 +12666,7 @@ """, thermo = 'Cds-(Cdd-O2d)(Cds-Cds)(Cds-O2d)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -12675,7 +12675,7 @@ entry( index = 581, label = "Cds-(Cdd-O2d)(Cds-Cd)Ct", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -12686,7 +12686,7 @@ """, thermo = 'Cds-(Cdd-O2d)(Cds-Cds)Ct', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -12695,7 +12695,7 @@ entry( index = 582, label = "Cds-(Cdd-O2d)(Cds-Cds)Ct", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -12706,7 +12706,7 @@ """, thermo = 'Cds-(Cdd-O2d)(Cds-Cds)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -12715,7 +12715,7 @@ entry( index = 583, label = "Cds-(Cdd-O2d)(Cds-Cdd)Ct", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -12726,7 +12726,7 @@ """, thermo = 'Cds-(Cdd-O2d)(Cds-Cdd-Cd)Ct', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -12735,7 +12735,7 @@ entry( index = 584, label = "Cds-(Cdd-O2d)(Cds-Cdd-O2d)Ct", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {5,S} 2 Cd u0 {1,S} {4,D} @@ -12747,7 +12747,7 @@ """, thermo = 'Cds-(Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -12756,7 +12756,7 @@ entry( index = 585, label = "Cds-(Cdd-O2d)(Cds-Cdd-Cd)Ct", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {5,S} 2 Cd u0 {1,S} {4,D} @@ -12768,7 +12768,7 @@ """, thermo = 'Cds-(Cdd-O2d)(Cds-Cds)Ct', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -12777,7 +12777,7 @@ entry( index = 586, label = "Cds-(Cdd-S2d)(Cds-Cd)Ct", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -12788,7 +12788,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -12797,7 +12797,7 @@ entry( index = 587, label = "Cds-(Cdd-S2d)(Cds-Cds)Ct", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -12808,7 +12808,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -12817,7 +12817,7 @@ entry( index = 588, label = "Cds-(Cdd-S2d)(Cds-Cdd)Ct", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -12828,7 +12828,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -12837,7 +12837,7 @@ entry( index = 589, label = "Cds-(Cdd-S2d)(Cds-Cdd-S2d)Ct", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {5,S} 2 Cd u0 {1,S} {4,D} @@ -12849,7 +12849,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -12858,7 +12858,7 @@ entry( index = 590, label = "Cds-(Cdd-S2d)(Cds-Cdd-Cd)Ct", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {5,S} 2 Cd u0 {1,S} {4,D} @@ -12870,7 +12870,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -12879,7 +12879,7 @@ entry( index = 591, label = "Cds-(Cdd-Cd)(Cds-Cd)Ct", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -12890,7 +12890,7 @@ """, thermo = 'Cds-(Cdd-Cd)(Cds-Cds)Ct', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -12899,7 +12899,7 @@ entry( index = 592, label = "Cds-(Cdd-Cd)(Cds-Cds)Ct", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -12910,7 +12910,7 @@ """, thermo = 'Cds-Cds(Cds-Cds)Ct', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -12919,7 +12919,7 @@ entry( index = 593, label = "Cds-(Cdd-Cd)(Cds-Cdd)Ct", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -12930,7 +12930,7 @@ """, thermo = 'Cds-(Cdd-Cd)(Cds-Cdd-Cd)Ct', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -12939,7 +12939,7 @@ entry( index = 594, label = "Cds-(Cdd-Cd)(Cds-Cdd-O2d)Ct", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {5,S} 2 Cd u0 {1,S} {4,D} @@ -12951,7 +12951,7 @@ """, thermo = 'Cds-Cds(Cds-Cdd-O2d)Ct', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -12960,7 +12960,7 @@ entry( index = 595, label = "Cds-(Cdd-Cd)(Cds-Cdd-S2d)Ct", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {5,S} 2 Cd u0 {1,S} {4,D} @@ -12972,7 +12972,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -12981,7 +12981,7 @@ entry( index = 596, label = "Cds-(Cdd-Cd)(Cds-Cdd-Cd)Ct", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {5,S} 2 Cd u0 {1,S} {4,D} @@ -12993,7 +12993,7 @@ """, thermo = 'Cds-(Cdd-Cd)(Cds-Cds)Ct', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -13002,7 +13002,7 @@ entry( index = 597, label = "Cds-CddCtCt", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} @@ -13011,7 +13011,7 @@ """, thermo = 'Cds-(Cdd-Cd)CtCt', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -13020,7 +13020,7 @@ entry( index = 598, label = "Cds-(Cdd-O2d)CtCt", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -13030,7 +13030,7 @@ """, thermo = 'Cds-(Cdd-O2d)(Cds-Cds)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -13039,7 +13039,7 @@ entry( index = 599, label = "Cds-(Cdd-S2d)CtCt", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -13049,7 +13049,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -13058,7 +13058,7 @@ entry( index = 600, label = "Cds-(Cdd-Cd)CtCt", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -13068,7 +13068,7 @@ """, thermo = 'Cds-CdsCtCt', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -13077,7 +13077,7 @@ entry( index = 601, label = "Cds-CddCbCs", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} @@ -13086,7 +13086,7 @@ """, thermo = 'Cds-(Cdd-Cd)CbCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -13095,7 +13095,7 @@ entry( index = 602, label = "Cds-(Cdd-O2d)CbCs", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -13105,7 +13105,7 @@ """, thermo = 'Cds-(Cdd-O2d)(Cds-Cds)Cs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -13114,7 +13114,7 @@ entry( index = 603, label = "Cds-(Cdd-S2d)CbCs", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -13124,7 +13124,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -13133,7 +13133,7 @@ entry( index = 604, label = "Cds-(Cdd-Cd)CbCs", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -13143,7 +13143,7 @@ """, thermo = 'Cds-CdsCbCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -13152,7 +13152,7 @@ entry( index = 605, label = "Cds-CddCbCds", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} @@ -13161,7 +13161,7 @@ """, thermo = 'Cds-(Cdd-Cd)(Cds-Cds)Cb', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -13170,7 +13170,7 @@ entry( index = 606, label = "Cds-(Cdd-O2d)(Cds-O2d)Cb", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -13181,7 +13181,7 @@ """, thermo = 'Cds-(Cdd-O2d)(Cds-Cds)(Cds-O2d)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -13190,7 +13190,7 @@ entry( index = 607, label = "Cds-(Cdd-O2d)(Cds-Cd)Cb", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -13201,7 +13201,7 @@ """, thermo = 'Cds-(Cdd-O2d)(Cds-Cds)Cb', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -13210,7 +13210,7 @@ entry( index = 608, label = "Cds-(Cdd-O2d)(Cds-Cds)Cb", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -13221,7 +13221,7 @@ """, thermo = 'Cds-(Cdd-O2d)(Cds-Cds)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -13230,7 +13230,7 @@ entry( index = 609, label = "Cds-(Cdd-O2d)(Cds-Cdd)Cb", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -13241,7 +13241,7 @@ """, thermo = 'Cds-(Cdd-O2d)(Cds-Cdd-Cd)Cb', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -13250,7 +13250,7 @@ entry( index = 610, label = "Cds-(Cdd-O2d)(Cds-Cdd-O2d)Cb", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {5,S} 2 Cd u0 {1,S} {4,D} @@ -13262,7 +13262,7 @@ """, thermo = 'Cds-(Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -13271,7 +13271,7 @@ entry( index = 611, label = "Cds-(Cdd-O2d)(Cds-Cdd-Cd)Cb", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {5,S} 2 Cd u0 {1,S} {4,D} @@ -13283,7 +13283,7 @@ """, thermo = 'Cds-(Cdd-O2d)(Cds-Cds)Cb', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -13292,7 +13292,7 @@ entry( index = 612, label = "Cds-(Cdd-S2d)(Cds-Cd)Cb", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -13303,7 +13303,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -13312,7 +13312,7 @@ entry( index = 613, label = "Cds-(Cdd-S2d)(Cds-Cds)Cb", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -13323,7 +13323,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -13332,7 +13332,7 @@ entry( index = 614, label = "Cds-(Cdd-S2d)(Cds-Cdd)Cb", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -13343,7 +13343,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -13352,7 +13352,7 @@ entry( index = 615, label = "Cds-(Cdd-S2d)(Cds-Cdd-S2d)Cb", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {5,S} 2 Cd u0 {1,S} {4,D} @@ -13364,7 +13364,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -13373,7 +13373,7 @@ entry( index = 616, label = "Cds-(Cdd-S2d)(Cds-Cdd-Cd)Cb", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {5,S} 2 Cd u0 {1,S} {4,D} @@ -13385,7 +13385,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -13394,7 +13394,7 @@ entry( index = 617, label = "Cds-(Cdd-Cd)(Cds-Cd)Cb", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -13405,7 +13405,7 @@ """, thermo = 'Cds-(Cdd-Cd)(Cds-Cds)Cb', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -13414,7 +13414,7 @@ entry( index = 618, label = "Cds-(Cdd-Cd)(Cds-Cds)Cb", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -13425,7 +13425,7 @@ """, thermo = 'Cds-Cds(Cds-Cds)Cb', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -13434,7 +13434,7 @@ entry( index = 619, label = "Cds-(Cdd-Cd)(Cds-Cdd)Cb", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -13445,7 +13445,7 @@ """, thermo = 'Cds-(Cdd-Cd)(Cds-Cdd-Cd)Cb', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -13454,7 +13454,7 @@ entry( index = 620, label = "Cds-(Cdd-Cd)(Cds-Cdd-O2d)Cb", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {5,S} 2 Cd u0 {1,S} {4,D} @@ -13466,7 +13466,7 @@ """, thermo = 'Cds-Cds(Cds-Cdd-O2d)Cb', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -13475,7 +13475,7 @@ entry( index = 621, label = "Cds-(Cdd-Cd)(Cds-Cdd-S2d)Cb", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {5,S} 2 Cd u0 {1,S} {4,D} @@ -13487,7 +13487,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -13496,7 +13496,7 @@ entry( index = 622, label = "Cds-(Cdd-Cd)(Cds-Cdd-Cd)Cb", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {5,S} 2 Cd u0 {1,S} {4,D} @@ -13508,7 +13508,7 @@ """, thermo = 'Cds-(Cdd-Cd)(Cds-Cds)Cb', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -13517,7 +13517,7 @@ entry( index = 623, label = "Cds-CddCbCt", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} @@ -13526,7 +13526,7 @@ """, thermo = 'Cds-(Cdd-Cd)CbCt', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -13535,7 +13535,7 @@ entry( index = 624, label = "Cds-(Cdd-O2d)CbCt", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -13545,7 +13545,7 @@ """, thermo = 'Cds-(Cdd-O2d)(Cds-Cds)Ct', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -13554,7 +13554,7 @@ entry( index = 625, label = "Cds-(Cdd-S2d)CbCt", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -13564,7 +13564,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -13573,7 +13573,7 @@ entry( index = 626, label = "Cds-(Cdd-Cd)CbCt", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -13583,7 +13583,7 @@ """, thermo = 'Cds-CdsCbCt', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -13592,7 +13592,7 @@ entry( index = 627, label = "Cds-CddCbCb", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} @@ -13601,7 +13601,7 @@ """, thermo = 'Cds-(Cdd-Cd)CbCb', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -13610,7 +13610,7 @@ entry( index = 628, label = "Cds-(Cdd-O2d)CbCb", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -13620,7 +13620,7 @@ """, thermo = 'Cds-(Cdd-O2d)(Cds-Cds)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -13629,7 +13629,7 @@ entry( index = 629, label = "Cds-(Cdd-S2d)CbCb", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -13639,7 +13639,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -13648,7 +13648,7 @@ entry( index = 630, label = "Cds-(Cdd-Cd)CbCb", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -13658,7 +13658,7 @@ """, thermo = 'Cds-CdsCbCb', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -13667,7 +13667,7 @@ entry( index = 631, label = "Cds-CdsC=SC=S", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 CS u0 {1,S} {5,D} @@ -13678,7 +13678,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -13687,7 +13687,7 @@ entry( index = 632, label = "Cds-(Cdd-Cd)C=S(Cds-Cd)", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -13699,7 +13699,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -13708,7 +13708,7 @@ entry( index = 633, label = "Cds-(Cdd-Cd)C=S(Cds-Cds)", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -13720,7 +13720,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -13729,7 +13729,7 @@ entry( index = 634, label = "Cds-(Cdd-Cd)C=S(Cds-Cdd)", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -13741,7 +13741,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -13750,7 +13750,7 @@ entry( index = 635, label = "Cds-(Cdd-Cd)C=S(Cds-Cdd-Cd)", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} @@ -13763,7 +13763,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -13772,7 +13772,7 @@ entry( index = 636, label = "Cds-(Cdd-Cd)C=S(Cds-Cdd-S2d)", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} @@ -13785,7 +13785,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -13794,7 +13794,7 @@ entry( index = 637, label = "Cds-(Cdd-S2d)C=SCs", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -13805,7 +13805,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -13814,7 +13814,7 @@ entry( index = 638, label = "Cds-(Cdd-S2d)C=SCt", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -13825,7 +13825,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -13834,7 +13834,7 @@ entry( index = 639, label = "Cds-(Cdd-S2d)C=SCb", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -13845,7 +13845,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -13854,7 +13854,7 @@ entry( index = 640, label = "Cds-(Cdd-Cd)C=SC=S", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -13866,7 +13866,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -13875,7 +13875,7 @@ entry( index = 641, label = "Cds-(Cdd-S2d)(Cds-Cd)C=S", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -13887,7 +13887,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -13896,7 +13896,7 @@ entry( index = 642, label = "Cds-(Cdd-S2d)(Cds-Cds)C=S", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -13908,7 +13908,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -13917,7 +13917,7 @@ entry( index = 643, label = "Cds-(Cdd-S2d)(Cds-Cdd)C=S", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -13929,7 +13929,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -13938,7 +13938,7 @@ entry( index = 644, label = "Cds-(Cdd-S2d)(Cds-Cdd-S2d)C=S", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} @@ -13951,7 +13951,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -13960,7 +13960,7 @@ entry( index = 645, label = "Cds-(Cdd-S2d)(Cds-Cdd-Cd)C=S", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} @@ -13973,7 +13973,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -13982,7 +13982,7 @@ entry( index = 646, label = "Cds-CdsCbC=S", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {4,S} 2 CS u0 {1,S} {5,D} @@ -13992,7 +13992,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -14001,7 +14001,7 @@ entry( index = 647, label = "Cds-CdsCtC=S", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {4,S} 2 CS u0 {1,S} {5,D} @@ -14011,7 +14011,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -14020,7 +14020,7 @@ entry( index = 648, label = "Cds-CdsC=SCs", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {4,S} 2 CS u0 {1,S} {5,D} @@ -14035,7 +14035,7 @@ S298 = (-11.25,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -14044,7 +14044,7 @@ entry( index = 649, label = "Cds-CdsC=S(Cds-Cd)", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 CS u0 {1,S} {6,D} @@ -14055,7 +14055,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -14064,7 +14064,7 @@ entry( index = 650, label = "Cds-CdsC=S(Cds-Cds)", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 CS u0 {1,S} {6,D} @@ -14075,7 +14075,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -14084,7 +14084,7 @@ entry( index = 651, label = "Cds-CdsC=S(Cds-Cdd)", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 CS u0 {1,S} {6,D} @@ -14095,7 +14095,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -14104,7 +14104,7 @@ entry( index = 652, label = "Cds-CdsC=S(Cds-Cdd-Cd)", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {5,D} 2 Cd u0 {1,S} {4,D} @@ -14116,7 +14116,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -14125,7 +14125,7 @@ entry( index = 653, label = "Cds-CdsC=S(Cds-Cdd-S2d)", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {5,D} 2 Cd u0 {1,S} {4,D} @@ -14137,7 +14137,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -14146,7 +14146,7 @@ entry( index = 654, label = "Cds-(Cdd-S2d)C=SC=S", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -14158,7 +14158,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -14167,7 +14167,7 @@ entry( index = 655, label = "C=S-SsSs", - group = + group = """ 1 * CS u0 {2,D} {3,S} {4,S} 2 S2d u0 {1,D} @@ -14176,7 +14176,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -14185,7 +14185,7 @@ entry( index = 656, label = "C=S-CH", - group = + group = """ 1 * CS u0 {2,D} {3,S} {4,S} 2 S u0 {1,D} @@ -14194,7 +14194,7 @@ """, thermo = 'C=S-CsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -14203,7 +14203,7 @@ entry( index = 657, label = "C=S-CsH", - group = + group = """ 1 * CS u0 {2,D} {3,S} {4,S} 2 S u0 {1,D} @@ -14212,7 +14212,7 @@ """, thermo = 'C=S2-CsH', shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2018""", - longDesc = + longDesc = """ " """, @@ -14221,7 +14221,7 @@ entry( index = 658, label = "C=S2-CsH", - group = + group = """ 1 * CS u0 {2,D} {3,S} {4,S} 2 S2d u0 {1,D} @@ -14235,7 +14235,7 @@ S298 = (36.84,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -14244,7 +14244,7 @@ entry( index = 659, label = "C=S4-CsH", - group = + group = """ 1 * CS u0 {2,D} {3,S} {4,S} 2 [S4d,S4dd] u0 {1,D} @@ -14258,7 +14258,7 @@ S298 = (38.28,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -14267,7 +14267,7 @@ entry( index = 660, label = "C=S-CdsH", - group = + group = """ 1 * CS u0 {2,D} {3,S} {4,S} 2 S2d u0 {1,D} @@ -14281,7 +14281,7 @@ S298 = (33.97,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -14290,7 +14290,7 @@ entry( index = 661, label = "C=S-(Cds-Cd)H", - group = + group = """ 1 * CS u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} @@ -14300,7 +14300,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -14309,7 +14309,7 @@ entry( index = 662, label = "C=S-(Cds-Cdd)H", - group = + group = """ 1 * CS u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} @@ -14319,7 +14319,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -14328,7 +14328,7 @@ entry( index = 663, label = "C=S-(Cds-Cdd-Cd)H", - group = + group = """ 1 * CS u0 {2,S} {4,D} {5,S} 2 Cd u0 {1,S} {3,D} @@ -14339,7 +14339,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -14348,7 +14348,7 @@ entry( index = 664, label = "C=S-(Cds-Cdd-S2d)H", - group = + group = """ 1 * CS u0 {2,S} {4,D} {5,S} 2 Cd u0 {1,S} {3,D} @@ -14359,7 +14359,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -14368,7 +14368,7 @@ entry( index = 665, label = "C=S-(Cds-Cds)H", - group = + group = """ 1 * CS u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} @@ -14378,7 +14378,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -14387,7 +14387,7 @@ entry( index = 666, label = "C=S-CtH", - group = + group = """ 1 * CS u0 {2,D} {3,S} {4,S} 2 S2d u0 {1,D} @@ -14401,7 +14401,7 @@ S298 = (36.94,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -14410,7 +14410,7 @@ entry( index = 667, label = "C=S-C=SH", - group = + group = """ 1 * CS u0 {2,S} {3,D} {4,S} 2 CS u0 {1,S} {5,D} @@ -14425,7 +14425,7 @@ S298 = (35.65,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -14434,7 +14434,7 @@ entry( index = 668, label = "C=S-CC", - group = + group = """ 1 * CS u0 {2,D} {3,S} {4,S} 2 S2d u0 {1,D} @@ -14443,7 +14443,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -14452,7 +14452,7 @@ entry( index = 669, label = "C=S-CbCds", - group = + group = """ 1 * CS u0 {2,D} {3,S} {4,S} 2 S2d u0 {1,D} @@ -14461,7 +14461,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -14470,7 +14470,7 @@ entry( index = 670, label = "C=S-Cb(Cds-Cd)", - group = + group = """ 1 * CS u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} @@ -14480,7 +14480,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -14489,7 +14489,7 @@ entry( index = 671, label = "C=S-Cb(Cds-Cds)", - group = + group = """ 1 * CS u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} @@ -14499,7 +14499,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -14508,7 +14508,7 @@ entry( index = 672, label = "C=S-Cb(Cds-Cdd)", - group = + group = """ 1 * CS u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} @@ -14518,7 +14518,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -14527,7 +14527,7 @@ entry( index = 673, label = "C=S-Cb(Cds-Cdd-S2d)", - group = + group = """ 1 * CS u0 {2,S} {4,D} {5,S} 2 Cd u0 {1,S} {3,D} @@ -14538,7 +14538,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -14547,7 +14547,7 @@ entry( index = 674, label = "C=S-Cb(Cds-Cdd-Cd)", - group = + group = """ 1 * CS u0 {2,S} {4,D} {5,S} 2 Cd u0 {1,S} {3,D} @@ -14558,7 +14558,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -14567,7 +14567,7 @@ entry( index = 675, label = "C=S-CtCt", - group = + group = """ 1 * CS u0 {2,D} {3,S} {4,S} 2 S2d u0 {1,D} @@ -14576,7 +14576,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -14585,7 +14585,7 @@ entry( index = 676, label = "C=S-CbCb", - group = + group = """ 1 * CS u0 {2,D} {3,S} {4,S} 2 S2d u0 {1,D} @@ -14594,7 +14594,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -14603,7 +14603,7 @@ entry( index = 677, label = "C=S-CdsCds", - group = + group = """ 1 * CS u0 {2,D} {3,S} {4,S} 2 S2d u0 {1,D} @@ -14612,7 +14612,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -14621,7 +14621,7 @@ entry( index = 678, label = "C=S-(Cds-Cd)(Cds-Cd)", - group = + group = """ 1 * CS u0 {2,S} {3,S} {4,D} 2 Cd u0 {1,S} {5,D} @@ -14632,7 +14632,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -14641,7 +14641,7 @@ entry( index = 679, label = "C=S-(Cds-Cdd)(Cds-Cds)", - group = + group = """ 1 * CS u0 {2,S} {3,S} {4,D} 2 Cd u0 {1,S} {5,D} @@ -14652,7 +14652,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -14661,7 +14661,7 @@ entry( index = 680, label = "C=S-(Cds-Cdd-Cd)(Cds-Cds)", - group = + group = """ 1 * CS u0 {2,S} {3,S} {5,D} 2 Cd u0 {1,S} {4,D} @@ -14673,7 +14673,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -14682,7 +14682,7 @@ entry( index = 681, label = "C=S-(Cds-Cdd-S2d)(Cds-Cds)", - group = + group = """ 1 * CS u0 {2,S} {3,S} {5,D} 2 Cd u0 {1,S} {4,D} @@ -14694,7 +14694,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -14703,7 +14703,7 @@ entry( index = 682, label = "C=S-(Cds-Cds)(Cds-Cds)", - group = + group = """ 1 * CS u0 {2,S} {3,S} {4,D} 2 Cd u0 {1,S} {5,D} @@ -14714,7 +14714,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -14723,7 +14723,7 @@ entry( index = 683, label = "C=S-(Cds-Cdd)(Cds-Cdd)", - group = + group = """ 1 * CS u0 {2,S} {3,S} {4,D} 2 Cd u0 {1,S} {5,D} @@ -14734,7 +14734,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -14743,7 +14743,7 @@ entry( index = 684, label = "C=S-(Cds-Cdd-Cd)(Cds-Cdd-Cd)", - group = + group = """ 1 * CS u0 {2,S} {3,S} {6,D} 2 Cd u0 {1,S} {4,D} @@ -14756,7 +14756,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -14765,7 +14765,7 @@ entry( index = 685, label = "C=S-(Cds-Cdd-S2d)(Cds-Cdd-S2d)", - group = + group = """ 1 * CS u0 {2,S} {3,S} {6,D} 2 Cd u0 {1,S} {4,D} @@ -14778,7 +14778,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -14787,7 +14787,7 @@ entry( index = 686, label = "C=S-(Cds-Cdd-Cd)(Cds-Cdd-S2d)", - group = + group = """ 1 * CS u0 {2,S} {3,S} {6,D} 2 Cd u0 {1,S} {4,D} @@ -14800,7 +14800,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -14809,7 +14809,7 @@ entry( index = 687, label = "C=S-CtCds", - group = + group = """ 1 * CS u0 {2,D} {3,S} {4,S} 2 S2d u0 {1,D} @@ -14818,7 +14818,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -14827,7 +14827,7 @@ entry( index = 688, label = "C=S-Ct(Cds-Cd)", - group = + group = """ 1 * CS u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} @@ -14837,7 +14837,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -14846,7 +14846,7 @@ entry( index = 689, label = "C=S-Ct(Cds-Cds)", - group = + group = """ 1 * CS u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} @@ -14856,7 +14856,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -14865,7 +14865,7 @@ entry( index = 690, label = "C=S-Ct(Cds-Cdd)", - group = + group = """ 1 * CS u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} @@ -14875,7 +14875,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -14884,7 +14884,7 @@ entry( index = 691, label = "C=S-Ct(Cds-Cdd-Cd)", - group = + group = """ 1 * CS u0 {2,S} {4,D} {5,S} 2 Cd u0 {1,S} {3,D} @@ -14895,7 +14895,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -14904,7 +14904,7 @@ entry( index = 692, label = "C=S-Ct(Cds-Cdd-S2d)", - group = + group = """ 1 * CS u0 {2,S} {4,D} {5,S} 2 Cd u0 {1,S} {3,D} @@ -14915,7 +14915,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -14924,7 +14924,7 @@ entry( index = 693, label = "C=S-CbCt", - group = + group = """ 1 * CS u0 {2,D} {3,S} {4,S} 2 S2d u0 {1,D} @@ -14933,7 +14933,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -14942,7 +14942,7 @@ entry( index = 694, label = "C=S-CsCs", - group = + group = """ 1 * CS u0 {2,D} {3,S} {4,S} 2 S2d u0 {1,D} @@ -14956,7 +14956,7 @@ S298 = (16.55,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -14965,7 +14965,7 @@ entry( index = 695, label = "C=S-CdsCs", - group = + group = """ 1 * CS u0 {2,D} {3,S} {4,S} 2 S2d u0 {1,D} @@ -14979,7 +14979,7 @@ S298 = (12.34,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ """, @@ -14988,7 +14988,7 @@ entry( index = 696, label = "C=S-(Cds-Cd)Cs", - group = + group = """ 1 * CS u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} @@ -14998,7 +14998,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -15007,7 +15007,7 @@ entry( index = 697, label = "C=S-(Cds-Cds)Cs", - group = + group = """ 1 * CS u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} @@ -15017,7 +15017,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -15026,7 +15026,7 @@ entry( index = 698, label = "C=S-(Cds-Cdd)Cs", - group = + group = """ 1 * CS u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} @@ -15036,7 +15036,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -15045,7 +15045,7 @@ entry( index = 699, label = "C=S-(Cds-Cdd-S2d)Cs", - group = + group = """ 1 * CS u0 {2,S} {4,D} {5,S} 2 Cd u0 {1,S} {3,D} @@ -15056,7 +15056,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -15065,7 +15065,7 @@ entry( index = 700, label = "C=S-(Cds-Cdd-Cd)Cs", - group = + group = """ 1 * CS u0 {2,S} {4,D} {5,S} 2 Cd u0 {1,S} {3,D} @@ -15076,7 +15076,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -15085,7 +15085,7 @@ entry( index = 701, label = "C=S-CtCs", - group = + group = """ 1 * CS u0 {2,D} {3,S} {4,S} 2 S2d u0 {1,D} @@ -15099,7 +15099,7 @@ S298 = (16.54,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ """, @@ -15108,7 +15108,7 @@ entry( index = 702, label = "C=S-CbCs", - group = + group = """ 1 * CS u0 {2,D} {3,S} {4,S} 2 S2d u0 {1,D} @@ -15122,7 +15122,7 @@ S298 = (13.65,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -15131,7 +15131,7 @@ entry( index = 703, label = "C=S-C=SCs", - group = + group = """ 1 * CS u0 {2,S} {3,D} {4,S} 2 CS u0 {1,S} {5,D} @@ -15146,7 +15146,7 @@ S298 = (15.85,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -15155,7 +15155,7 @@ entry( index = 704, label = "C=S-CtC=S", - group = + group = """ 1 * CS u0 {2,S} {3,D} {4,S} 2 CS u0 {1,S} {5,D} @@ -15165,7 +15165,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -15174,7 +15174,7 @@ entry( index = 705, label = "C=S-(Cds-Cd)C=S", - group = + group = """ 1 * CS u0 {2,S} {3,D} {4,S} 2 CS u0 {1,S} {5,D} @@ -15184,7 +15184,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -15193,7 +15193,7 @@ entry( index = 706, label = "C=S-(Cds-Cdd)C=S", - group = + group = """ 1 * CS u0 {2,S} {3,S} {4,D} 2 Cd u0 {1,S} {5,D} @@ -15204,7 +15204,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -15213,7 +15213,7 @@ entry( index = 707, label = "C=S-(Cds-Cdd-Cd)C=S", - group = + group = """ 1 * CS u0 {2,S} {3,S} {5,D} 2 Cd u0 {1,S} {4,D} @@ -15225,7 +15225,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -15234,7 +15234,7 @@ entry( index = 708, label = "C=S-(Cds-Cdd-S2d)C=S", - group = + group = """ 1 * CS u0 {2,S} {3,S} {5,D} 2 Cd u0 {1,S} {4,D} @@ -15246,7 +15246,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -15255,7 +15255,7 @@ entry( index = 709, label = "C=S-(Cds-Cds)C=S", - group = + group = """ 1 * CS u0 {2,S} {3,S} {4,D} 2 Cd u0 {1,S} {5,D} @@ -15266,7 +15266,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -15275,7 +15275,7 @@ entry( index = 710, label = "C=S-C=SC=S", - group = + group = """ 1 * CS u0 {2,S} {3,S} {4,D} 2 CS u0 {1,S} {5,D} @@ -15286,7 +15286,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -15295,7 +15295,7 @@ entry( index = 711, label = "C=S-CbC=S", - group = + group = """ 1 * CS u0 {2,S} {3,D} {4,S} 2 CS u0 {1,S} {5,D} @@ -15305,7 +15305,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -15314,7 +15314,7 @@ entry( index = 712, label = "C=S-HH", - group = + group = """ 1 * CS u0 {2,D} {3,S} {4,S} 2 S u0 {1,D} @@ -15323,7 +15323,7 @@ """, thermo = 'C=S2d-HH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -15332,7 +15332,7 @@ entry( index = 713, label = "C=S2d-HH", - group = + group = """ 1 * CS u0 {2,D} {3,S} {4,S} 2 S2d u0 {1,D} @@ -15346,7 +15346,7 @@ S298 = (56.5,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -15355,7 +15355,7 @@ entry( index = 714, label = "C=S4d-HH", - group = + group = """ 1 * CS u0 {2,D} {3,S} {4,S} 2 [S4d,S4dd] u0 {1,D} @@ -15369,7 +15369,7 @@ S298 = (57.73,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -15378,7 +15378,7 @@ entry( index = 715, label = "C=S6dd-HH", - group = + group = """ 1 * CS u0 {2,D} {3,S} {4,S} 2 S6dd u0 {1,D} @@ -15392,7 +15392,7 @@ S298 = (54.75,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -15401,7 +15401,7 @@ entry( index = 716, label = "C=S6ddd-HH", - group = + group = """ 1 * CS u0 {2,D} {3,S} {4,S} 2 [S6ddd,S6td] u0 {1,D} @@ -15415,7 +15415,7 @@ S298 = (52.97,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -15424,7 +15424,7 @@ entry( index = 717, label = "C=S-SH", - group = + group = """ 1 * CS u0 {2,D} {3,S} {4,S} 2 S u0 {1,D} @@ -15433,7 +15433,7 @@ """, thermo = 'C=S-S2H', shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2018""", - longDesc = + longDesc = """ " """, @@ -15442,7 +15442,7 @@ entry( index = 718, label = "C=S-S2H", - group = + group = """ 1 * CS u0 {2,D} {3,S} {4,S} 2 S2d u0 {1,D} @@ -15456,7 +15456,7 @@ S298 = (39.21,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -15465,7 +15465,7 @@ entry( index = 719, label = "C=S-S4H", - group = + group = """ 1 * CS u0 {2,D} {3,S} {4,S} 2 S2d u0 {1,D} @@ -15479,7 +15479,7 @@ S298 = (42.42,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -15488,7 +15488,7 @@ entry( index = 720, label = "C=S-S6H", - group = + group = """ 1 * CS u0 {2,D} {3,S} {4,S} 2 S2d u0 {1,D} @@ -15502,7 +15502,7 @@ S298 = (34.23,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2018""", - longDesc = + longDesc = """ " """, @@ -15511,7 +15511,7 @@ entry( index = 721, label = "C=S6-S2H", - group = + group = """ 1 * CS u0 {2,D} {3,S} {4,S} 2 [S6d,S6dd,S6ddd,S6td] u0 {1,D} @@ -15525,7 +15525,7 @@ S298 = (64.82,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -15534,7 +15534,7 @@ entry( index = 722, label = "C=S-CSs", - group = + group = """ 1 * CS u0 {2,D} {3,S} {4,S} 2 S u0 {1,D} @@ -15543,7 +15543,7 @@ """, thermo = 'C=S-CsSs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -15552,7 +15552,7 @@ entry( index = 723, label = "C=S-CbSs", - group = + group = """ 1 * CS u0 {2,D} {3,S} {4,S} 2 S2d u0 {1,D} @@ -15561,7 +15561,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -15570,7 +15570,7 @@ entry( index = 724, label = "C=S-CdsSs", - group = + group = """ 1 * CS u0 {2,D} {3,S} {4,S} 2 S2d u0 {1,D} @@ -15579,7 +15579,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -15588,7 +15588,7 @@ entry( index = 725, label = "C=S-(Cds-Cd)S2s", - group = + group = """ 1 * CS u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} @@ -15598,7 +15598,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -15607,7 +15607,7 @@ entry( index = 726, label = "C=S-(Cds-Cds)S2s", - group = + group = """ 1 * CS u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} @@ -15617,7 +15617,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -15626,7 +15626,7 @@ entry( index = 727, label = "C=S-(Cds-Cdd)S2s", - group = + group = """ 1 * CS u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} @@ -15636,7 +15636,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -15645,7 +15645,7 @@ entry( index = 728, label = "C=S-(Cds-Cdd-Cd)S2s", - group = + group = """ 1 * CS u0 {2,S} {4,D} {5,S} 2 Cd u0 {1,S} {3,D} @@ -15656,7 +15656,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -15665,7 +15665,7 @@ entry( index = 729, label = "C=S-(Cds-Cdd-S2d)S2s", - group = + group = """ 1 * CS u0 {2,S} {4,D} {5,S} 2 Cd u0 {1,S} {3,D} @@ -15676,7 +15676,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -15685,7 +15685,7 @@ entry( index = 730, label = "C=S-S(CO)", - group = + group = """ 1 * CS u0 {2,D} {3,S} {4,S} 2 S2d u0 {1,D} @@ -15699,7 +15699,7 @@ S298 = (14.52,'cal/(mol*K)'), ), shortDesc = """CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", - longDesc = + longDesc = """ """, @@ -15708,7 +15708,7 @@ entry( index = 731, label = "C=S-CtSs", - group = + group = """ 1 * CS u0 {2,D} {3,S} {4,S} 2 S2d u0 {1,D} @@ -15717,7 +15717,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -15726,7 +15726,7 @@ entry( index = 732, label = "C=S-CsSs", - group = + group = """ 1 * CS u0 {2,D} {3,S} {4,S} 2 S2d u0 {1,D} @@ -15740,7 +15740,7 @@ S298 = (18.82,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ """, @@ -15749,7 +15749,7 @@ entry( index = 733, label = "C=S-C=SSs", - group = + group = """ 1 * CS u0 {2,S} {3,D} {4,S} 2 CS u0 {1,S} {5,D} @@ -15759,7 +15759,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -15768,7 +15768,7 @@ entry( index = 734, label = "Cds-CdIH", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 C u0 {1,D} @@ -15782,7 +15782,7 @@ S298 = (40.5,'cal/(mol*K)'), ), shortDesc = """Cd-(I)(H) BENSON""", - longDesc = + longDesc = """ Thermochemical Kinetics 2nd Ed., by Sidney Benson (Table A4, p.280) Cpdata at 1500K was not in the book, Cpdata at 1500K = Cpdata at 1000K + 0.7 @@ -15792,7 +15792,7 @@ entry( index = 735, label = "C=S-OsH", - group = + group = """ 1 * CS u0 {2,D} {3,S} {4,S} 2 S u0 {1,D} @@ -15801,7 +15801,7 @@ """, thermo = 'C=S2-OsH', shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2018""", - longDesc = + longDesc = """ " """, @@ -15810,7 +15810,7 @@ entry( index = 736, label = "C=S2-OsH", - group = + group = """ 1 * CS u0 {2,D} {3,S} {4,S} 2 S2d u0 {1,D} @@ -15824,7 +15824,7 @@ S298 = (34.45,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -15833,7 +15833,7 @@ entry( index = 737, label = "C=S4-OsH", - group = + group = """ 1 * CS u0 {2,D} {3,S} {4,S} 2 [S4d,S4dd] u0 {1,D} @@ -15847,7 +15847,7 @@ S298 = (32.61,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -15856,7 +15856,7 @@ entry( index = 738, label = "C=S-CsOs", - group = + group = """ 1 * CS u0 {2,D} {3,S} {4,S} 2 S2d u0 {1,D} @@ -15870,7 +15870,7 @@ S298 = (12.22,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ """, @@ -15879,7 +15879,7 @@ entry( index = 739, label = "C=S-OsOs", - group = + group = """ 1 * CS u0 {2,D} {3,S} {4,S} 2 S2d u0 {1,D} @@ -15893,7 +15893,7 @@ S298 = (11.28,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ """, @@ -15902,7 +15902,7 @@ entry( index = 740, label = "C=S-OsS", - group = + group = """ 1 * CS u0 {2,D} {3,S} {4,S} 2 S2d u0 {1,D} @@ -15916,7 +15916,7 @@ S298 = (16.85,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ """, @@ -15925,7 +15925,7 @@ entry( index = 741, label = "Cd-HHN", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 H u0 {1,S} @@ -15939,7 +15939,7 @@ S298 = (21.9548,'cal/(mol*K)','+|-',1.92115), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -15951,7 +15951,7 @@ entry( index = 742, label = "Cd-N3dHH", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 N3d u0 {1,D} @@ -15965,7 +15965,7 @@ S298 = (33.1036,'cal/(mol*K)','+|-',1.44276), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -15977,7 +15977,7 @@ entry( index = 743, label = "CO-HNO", - group = + group = """ 1 * CO u0 {2,S} {3,S} {4,D} 2 N u0 {1,S} @@ -15991,7 +15991,7 @@ S298 = (33.9112,'cal/(mol*K)','+|-',1.26877), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -16002,7 +16002,7 @@ entry( index = 744, label = "Cds-OdN3sH", - group = + group = """ 1 * CO u0 {2,S} {3,S} {4,D} 2 N3s u0 {1,S} @@ -16016,7 +16016,7 @@ S298 = (32.7398,'cal/(mol*K)','+|-',1.1654), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -16028,7 +16028,7 @@ entry( index = 745, label = "CO-CNO", - group = + group = """ 1 * CO u0 {2,S} {3,S} {4,D} 2 C u0 {1,S} @@ -16042,7 +16042,7 @@ S298 = (14.9763,'cal/(mol*K)','+|-',1.70177), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -16054,7 +16054,7 @@ entry( index = 746, label = "Cds-OdN3sCs", - group = + group = """ 1 * CO u0 {2,S} {3,S} {4,D} 2 N3s u0 {1,S} @@ -16068,7 +16068,7 @@ S298 = (12.3176,'cal/(mol*K)','+|-',1.70557), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -16081,7 +16081,7 @@ entry( index = 747, label = "Cd-HNN", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 N u0 {1,S} @@ -16095,7 +16095,7 @@ S298 = (12.9049,'cal/(mol*K)','+|-',1.26673), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -16106,7 +16106,7 @@ entry( index = 748, label = "Cd-NNN", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 N u0 {1,S} @@ -16120,7 +16120,7 @@ S298 = (-8.34113,'cal/(mol*K)','+|-',1.92084), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -16132,7 +16132,7 @@ entry( index = 749, label = "CO-NNOd", - group = + group = """ 1 * CO u0 {2,S} {3,S} {4,D} 2 N u0 {1,S} @@ -16146,7 +16146,7 @@ S298 = (11.8277,'cal/(mol*K)','+|-',3.68209), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -16157,7 +16157,7 @@ entry( index = 750, label = "CO-N3sN3sOd", - group = + group = """ 1 * CO u0 {2,S} {3,S} {4,D} 2 N3s u0 {1,S} @@ -16171,7 +16171,7 @@ S298 = (12.2427,'cal/(mol*K)','+|-',3.07176), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -16182,7 +16182,7 @@ entry( index = 751, label = "CO-NN3dOd", - group = + group = """ 1 * CO u0 {2,S} {3,S} {4,D} 2 N u0 {1,S} @@ -16196,7 +16196,7 @@ S298 = (14.0051,'cal/(mol*K)','+|-',2.90107), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -16207,7 +16207,7 @@ entry( index = 752, label = "CO-NOO", - group = + group = """ 1 * CO u0 {2,S} {3,S} {4,D} 2 [O2s,O0sc] u0 {1,S} @@ -16221,7 +16221,7 @@ S298 = (9.28759,'cal/(mol*K)','+|-',1.47445), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -16233,7 +16233,7 @@ entry( index = 753, label = "Cd-HNO", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 [O2s,O0sc] u0 {1,S} @@ -16247,7 +16247,7 @@ S298 = (11.6454,'cal/(mol*K)','+|-',2.18434), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -16258,7 +16258,7 @@ entry( index = 754, label = "Cd-HN3dO", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 [O2s,O0sc] u0 {1,S} @@ -16272,7 +16272,7 @@ S298 = (12.1327,'cal/(mol*K)','+|-',1.55487), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -16283,7 +16283,7 @@ entry( index = 755, label = "Cd-HNdOH", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 O2s u0 {1,S} {5,S} @@ -16298,7 +16298,7 @@ S298 = (11.8829,'cal/(mol*K)','+|-',2.08828), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -16309,7 +16309,7 @@ entry( index = 756, label = "Cd-NNO", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 [O2s,O0sc] u0 {1,S} @@ -16323,7 +16323,7 @@ S298 = (-7.56197,'cal/(mol*K)','+|-',1.91498), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -16334,7 +16334,7 @@ entry( index = 757, label = "Cd-OONd", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 [O2s,O0sc] u0 {1,S} @@ -16348,7 +16348,7 @@ S298 = (-5.52981,'cal/(mol*K)','+|-',4.22318), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -16359,7 +16359,7 @@ entry( index = 758, label = "Cd-OON3d", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 [O2s,O0sc] u0 {1,S} @@ -16373,7 +16373,7 @@ S298 = (-9.01087,'cal/(mol*K)','+|-',2.89786), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -16384,7 +16384,7 @@ entry( index = 759, label = "Cd-CHN", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 C u0 {1,S} @@ -16398,7 +16398,7 @@ S298 = (13.7486,'cal/(mol*K)','+|-',1.71392), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -16409,7 +16409,7 @@ entry( index = 760, label = "Cd-HN(CO)", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 CO u0 {1,S} {5,D} @@ -16424,7 +16424,7 @@ S298 = (10.3118,'cal/(mol*K)','+|-',1.87102), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -16435,7 +16435,7 @@ entry( index = 761, label = "Cd-N3dCsH", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 N3d u0 {1,D} @@ -16449,7 +16449,7 @@ S298 = (12.7353,'cal/(mol*K)','+|-',1.46366), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -16460,7 +16460,7 @@ entry( index = 762, label = "Cd-N3dCdH", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 N3d u0 {1,D} @@ -16474,7 +16474,7 @@ S298 = (13.6393,'cal/(mol*K)','+|-',1.54955), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -16485,7 +16485,7 @@ entry( index = 763, label = "Cd-N5dcCH", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 [N5dc,N5ddc] u0 {1,D} @@ -16499,7 +16499,7 @@ S298 = (13.7131,'cal/(mol*K)','+|-',1.91201), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -16510,7 +16510,7 @@ entry( index = 764, label = "Cd-CNNd", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 C u0 {1,S} @@ -16524,7 +16524,7 @@ S298 = (-7.97221,'cal/(mol*K)','+|-',2.19441), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -16535,7 +16535,7 @@ entry( index = 765, label = "Cd-CsNNd", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 Cs u0 {1,S} @@ -16549,7 +16549,7 @@ S298 = (-7.34892,'cal/(mol*K)','+|-',1.50654), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -16560,7 +16560,7 @@ entry( index = 766, label = "Cd-CdNNd", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 Cd u0 {1,S} @@ -16574,7 +16574,7 @@ S298 = (-8.48726,'cal/(mol*K)','+|-',2.52488), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -16585,7 +16585,7 @@ entry( index = 767, label = "Cd-NNCd", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 [Cd,Cdd] u0 {1,D} @@ -16599,7 +16599,7 @@ S298 = (-14.6581,'cal/(mol*K)','+|-',1.95748), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -16610,7 +16610,7 @@ entry( index = 768, label = "Cd-NNCdd", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} @@ -16624,7 +16624,7 @@ S298 = (-13.8985,'cal/(mol*K)','+|-',3.43143), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -16635,7 +16635,7 @@ entry( index = 769, label = "Cd-NN(CddOd)", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -16650,7 +16650,7 @@ S298 = (-18.0332,'cal/(mol*K)','+|-',4.25327), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -16661,7 +16661,7 @@ entry( index = 770, label = "Cd-CNO", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 C u0 {1,S} @@ -16675,7 +16675,7 @@ S298 = (-7.67445,'cal/(mol*K)','+|-',2.0248), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -16686,7 +16686,7 @@ entry( index = 771, label = "Cd-CCN", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 C u0 {1,S} @@ -16700,7 +16700,7 @@ S298 = (-6.5901,'cal/(mol*K)','+|-',2.07595), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -16711,7 +16711,7 @@ entry( index = 772, label = "Cd-N3dCsCs", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 N3d u0 {1,D} @@ -16725,7 +16725,7 @@ S298 = (-7.34045,'cal/(mol*K)','+|-',1.79172), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -16736,7 +16736,7 @@ entry( index = 773, label = "Cds-CNH", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 C u0 {1,D} @@ -16750,7 +16750,7 @@ S298 = (6.21287,'cal/(mol*K)','+|-',1.1104), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -16763,7 +16763,7 @@ entry( index = 774, label = "Cd-CddNH", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} @@ -16777,7 +16777,7 @@ S298 = (8.74965,'cal/(mol*K)','+|-',1.08643), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -16788,7 +16788,7 @@ entry( index = 775, label = "Cd-(CddOd)NH", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -16803,7 +16803,7 @@ S298 = (3.36251,'cal/(mol*K)','+|-',3.20356), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -16814,7 +16814,7 @@ entry( index = 776, label = "Cd-CdHN3s", - group = + group = """ 1 * Cd u0 {2,D} {5,S} {6,S} 2 Cd u0 {1,D} {3,S} {4,S} @@ -16830,7 +16830,7 @@ S298 = (7.14708,'cal/(mol*K)','+|-',0.960859), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -16841,7 +16841,7 @@ entry( index = 777, label = "Cd-CdHN1s", - group = + group = """ 1 * Cd u0 {2,D} {5,S} {6,S} 2 Cd u0 {1,D} {3,S} {4,S} @@ -16857,7 +16857,7 @@ S298 = (17.4527,'cal/(mol*K)','+|-',1.47507), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -16868,7 +16868,7 @@ entry( index = 778, label = "Cds-CCN", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 C u0 {1,D} @@ -16882,7 +16882,7 @@ S298 = (-13.184,'cal/(mol*K)','+|-',1.36172), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -16893,7 +16893,7 @@ entry( index = 779, label = "Cd-CdCsN3s", - group = + group = """ 1 * Cd u0 {2,D} {5,S} {6,S} 2 Cd u0 {1,D} {3,S} {4,S} @@ -16909,7 +16909,7 @@ S298 = (-14.2927,'cal/(mol*K)','+|-',1.27313), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -16920,13 +16920,13 @@ entry( index = 780, label = "Cs", - group = + group = """ 1 * Cs u0 """, thermo = 'Cs-CsCsCsCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -16935,7 +16935,7 @@ entry( index = 781, label = "CsBrBrBrBr", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Br u0 {1,S} @@ -16950,7 +16950,7 @@ S298 = (90.5794,'cal/(mol*K)','+|-',1.93805), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -16961,7 +16961,7 @@ entry( index = 782, label = "CsBrBrBrCl", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cl u0 {1,S} @@ -16976,7 +16976,7 @@ S298 = (87.733,'cal/(mol*K)','+|-',1.93805), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -16987,7 +16987,7 @@ entry( index = 783, label = "CsBrBrClCl", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cl u0 {1,S} @@ -17002,7 +17002,7 @@ S298 = (84.8768,'cal/(mol*K)','+|-',1.93805), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -17013,7 +17013,7 @@ entry( index = 784, label = "CsBrClClCl", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cl u0 {1,S} @@ -17028,7 +17028,7 @@ S298 = (82.0248,'cal/(mol*K)','+|-',1.93805), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -17039,7 +17039,7 @@ entry( index = 785, label = "CsClClClCl", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cl u0 {1,S} @@ -17054,7 +17054,7 @@ S298 = (79.122,'cal/(mol*K)','+|-',1.93805), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -17065,7 +17065,7 @@ entry( index = 786, label = "CsBrBrBrF", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 F u0 {1,S} @@ -17080,7 +17080,7 @@ S298 = (85.0524,'cal/(mol*K)','+|-',1.93805), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -17091,7 +17091,7 @@ entry( index = 787, label = "CsBrBrClF", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 F u0 {1,S} @@ -17106,7 +17106,7 @@ S298 = (82.1635,'cal/(mol*K)','+|-',1.93805), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -17117,7 +17117,7 @@ entry( index = 788, label = "CsBrClClF", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 F u0 {1,S} @@ -17132,7 +17132,7 @@ S298 = (79.2811,'cal/(mol*K)','+|-',1.93805), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -17143,7 +17143,7 @@ entry( index = 789, label = "CsClClClF", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 F u0 {1,S} @@ -17158,7 +17158,7 @@ S298 = (76.3671,'cal/(mol*K)','+|-',1.93805), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -17169,7 +17169,7 @@ entry( index = 790, label = "CsBrBrFF", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 F u0 {1,S} @@ -17184,7 +17184,7 @@ S298 = (79.3068,'cal/(mol*K)','+|-',1.93805), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -17195,7 +17195,7 @@ entry( index = 791, label = "CsBrClFF", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 F u0 {1,S} @@ -17210,7 +17210,7 @@ S298 = (76.397,'cal/(mol*K)','+|-',1.93805), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -17221,7 +17221,7 @@ entry( index = 792, label = "CsClClFF", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 F u0 {1,S} @@ -17236,7 +17236,7 @@ S298 = (73.468,'cal/(mol*K)','+|-',1.93805), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -17247,7 +17247,7 @@ entry( index = 793, label = "CsBrFFF", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 F u0 {1,S} @@ -17262,7 +17262,7 @@ S298 = (73.3976,'cal/(mol*K)','+|-',1.93805), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -17273,7 +17273,7 @@ entry( index = 794, label = "CsClFFF", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 F u0 {1,S} @@ -17288,7 +17288,7 @@ S298 = (70.4738,'cal/(mol*K)','+|-',1.93805), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -17299,7 +17299,7 @@ entry( index = 795, label = "CsFFFF", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 F u0 {1,S} @@ -17314,7 +17314,7 @@ S298 = (67.4483,'cal/(mol*K)','+|-',1.93805), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -17325,7 +17325,7 @@ entry( index = 796, label = "CsBrBrBrH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 H u0 {1,S} @@ -17340,7 +17340,7 @@ S298 = (81.4264,'cal/(mol*K)','+|-',1.93805), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -17351,7 +17351,7 @@ entry( index = 797, label = "CsBrBrClH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 H u0 {1,S} @@ -17366,7 +17366,7 @@ S298 = (78.6122,'cal/(mol*K)','+|-',1.93805), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -17377,7 +17377,7 @@ entry( index = 798, label = "CsBrClClH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 H u0 {1,S} @@ -17392,7 +17392,7 @@ S298 = (75.7978,'cal/(mol*K)','+|-',1.93805), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -17403,7 +17403,7 @@ entry( index = 799, label = "CsClClClH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 H u0 {1,S} @@ -17418,7 +17418,7 @@ S298 = (72.9466,'cal/(mol*K)','+|-',1.93805), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -17429,7 +17429,7 @@ entry( index = 800, label = "CsBrBrFH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 H u0 {1,S} @@ -17444,7 +17444,7 @@ S298 = (75.8694,'cal/(mol*K)','+|-',1.93805), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -17455,7 +17455,7 @@ entry( index = 801, label = "CsBrClFH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 H u0 {1,S} @@ -17470,7 +17470,7 @@ S298 = (73.0213,'cal/(mol*K)','+|-',1.93805), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -17481,7 +17481,7 @@ entry( index = 802, label = "CsClClFH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 H u0 {1,S} @@ -17496,7 +17496,7 @@ S298 = (70.1509,'cal/(mol*K)','+|-',1.93805), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -17507,7 +17507,7 @@ entry( index = 803, label = "CsBrFFH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 H u0 {1,S} @@ -17522,7 +17522,7 @@ S298 = (70.1269,'cal/(mol*K)','+|-',1.93805), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -17533,7 +17533,7 @@ entry( index = 804, label = "CsClFFH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 H u0 {1,S} @@ -17548,7 +17548,7 @@ S298 = (67.2325,'cal/(mol*K)','+|-',1.93805), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -17559,7 +17559,7 @@ entry( index = 805, label = "CsFFFH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 H u0 {1,S} @@ -17574,7 +17574,7 @@ S298 = (64.197,'cal/(mol*K)','+|-',1.93805), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -17585,7 +17585,7 @@ entry( index = 806, label = "CsBrBrHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 H u0 {1,S} @@ -17600,7 +17600,7 @@ S298 = (71.5649,'cal/(mol*K)','+|-',1.93805), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -17611,7 +17611,7 @@ entry( index = 807, label = "CsBrClHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 H u0 {1,S} @@ -17626,7 +17626,7 @@ S298 = (68.7931,'cal/(mol*K)','+|-',1.93805), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -17637,7 +17637,7 @@ entry( index = 808, label = "CsClClHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 H u0 {1,S} @@ -17652,7 +17652,7 @@ S298 = (65.9908,'cal/(mol*K)','+|-',1.93805), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -17663,7 +17663,7 @@ entry( index = 809, label = "CsBrFHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 H u0 {1,S} @@ -17678,7 +17678,7 @@ S298 = (66.038,'cal/(mol*K)','+|-',1.93805), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -17689,7 +17689,7 @@ entry( index = 810, label = "CsClFHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 H u0 {1,S} @@ -17704,7 +17704,7 @@ S298 = (63.2032,'cal/(mol*K)','+|-',1.93805), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -17715,7 +17715,7 @@ entry( index = 811, label = "CsFFHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 H u0 {1,S} @@ -17730,7 +17730,7 @@ S298 = (60.2589,'cal/(mol*K)','+|-',1.93805), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -17741,7 +17741,7 @@ entry( index = 812, label = "CsBrHHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 H u0 {1,S} @@ -17756,7 +17756,7 @@ S298 = (60.9239,'cal/(mol*K)','+|-',1.93805), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -17767,7 +17767,7 @@ entry( index = 813, label = "CsClHHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 H u0 {1,S} @@ -17782,7 +17782,7 @@ S298 = (58.1653,'cal/(mol*K)','+|-',1.93805), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -17793,7 +17793,7 @@ entry( index = 814, label = "CsFHHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 H u0 {1,S} @@ -17808,7 +17808,7 @@ S298 = (55.3412,'cal/(mol*K)','+|-',1.93805), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -17819,7 +17819,7 @@ entry( index = 815, label = "CsBrBrBrO", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 O u0 {1,S} @@ -17834,7 +17834,7 @@ S298 = (59.717,'cal/(mol*K)','+|-',0.354351), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -17847,7 +17847,7 @@ entry( index = 816, label = "CsBrBrClO", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 O u0 {1,S} @@ -17862,7 +17862,7 @@ S298 = (55.4811,'cal/(mol*K)','+|-',0.488475), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -17874,7 +17874,7 @@ entry( index = 817, label = "CsBrClClO", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 O u0 {1,S} @@ -17889,7 +17889,7 @@ S298 = (52.9253,'cal/(mol*K)','+|-',0.488475), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -17901,7 +17901,7 @@ entry( index = 818, label = "CsClClClO", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 O u0 {1,S} @@ -17916,7 +17916,7 @@ S298 = (50.891,'cal/(mol*K)','+|-',0.282925), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -17929,7 +17929,7 @@ entry( index = 819, label = "CsBrBrFO", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 O u0 {1,S} @@ -17944,7 +17944,7 @@ S298 = (54.0422,'cal/(mol*K)','+|-',0.391443), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -17955,7 +17955,7 @@ entry( index = 820, label = "CsBrClFO", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 O u0 {1,S} @@ -17970,7 +17970,7 @@ S298 = (50.2375,'cal/(mol*K)','+|-',0.520515), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -17981,7 +17981,7 @@ entry( index = 821, label = "CsClClFO", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 O u0 {1,S} @@ -17996,7 +17996,7 @@ S298 = (47.5564,'cal/(mol*K)','+|-',0.502527), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -18008,7 +18008,7 @@ entry( index = 822, label = "CsBrFFO", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 O u0 {1,S} @@ -18023,7 +18023,7 @@ S298 = (48.821,'cal/(mol*K)','+|-',0.399677), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -18034,7 +18034,7 @@ entry( index = 823, label = "CsClFFO", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 O u0 {1,S} @@ -18049,7 +18049,7 @@ S298 = (44.5499,'cal/(mol*K)','+|-',0.502527), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -18061,7 +18061,7 @@ entry( index = 824, label = "CsFFFO", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 O u0 {1,S} @@ -18076,7 +18076,7 @@ S298 = (43.3971,'cal/(mol*K)','+|-',0.260297), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -18089,7 +18089,7 @@ entry( index = 825, label = "CsBrBrHO", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 O u0 {1,S} @@ -18104,7 +18104,7 @@ S298 = (49.3094,'cal/(mol*K)','+|-',0.232046), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -18118,7 +18118,7 @@ entry( index = 826, label = "CsBrClHO", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 O u0 {1,S} @@ -18133,7 +18133,7 @@ S298 = (45.3805,'cal/(mol*K)','+|-',0.334109), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -18145,7 +18145,7 @@ entry( index = 827, label = "CsClClHO", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 O u0 {1,S} @@ -18160,7 +18160,7 @@ S298 = (42.7759,'cal/(mol*K)','+|-',0.243193), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -18173,7 +18173,7 @@ entry( index = 828, label = "CsBrFHO", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 O u0 {1,S} @@ -18188,7 +18188,7 @@ S298 = (43.7068,'cal/(mol*K)','+|-',0.325694), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -18199,7 +18199,7 @@ entry( index = 829, label = "CsClFHO", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 O u0 {1,S} @@ -18214,7 +18214,7 @@ S298 = (39.9529,'cal/(mol*K)','+|-',0.334599), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -18226,7 +18226,7 @@ entry( index = 830, label = "CsFFHO", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 O u0 {1,S} @@ -18241,7 +18241,7 @@ S298 = (38.6795,'cal/(mol*K)','+|-',0.227285), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -18255,7 +18255,7 @@ entry( index = 831, label = "CsBrHHO", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 O u0 {1,S} @@ -18270,7 +18270,7 @@ S298 = (39.4417,'cal/(mol*K)','+|-',0.183952), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -18284,7 +18284,7 @@ entry( index = 832, label = "CsClHHO", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 O u0 {1,S} @@ -18299,7 +18299,7 @@ S298 = (36.5727,'cal/(mol*K)','+|-',0.20867), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -18312,7 +18312,7 @@ entry( index = 833, label = "CsFHHO", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 O u0 {1,S} @@ -18327,7 +18327,7 @@ S298 = (33.6764,'cal/(mol*K)','+|-',0.20303), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -18341,7 +18341,7 @@ entry( index = 834, label = "CsBrBrOO", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 O u0 {1,S} @@ -18356,7 +18356,7 @@ S298 = (25.836,'cal/(mol*K)','+|-',0.488612), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -18369,7 +18369,7 @@ entry( index = 835, label = "CsBrClOO", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 O u0 {1,S} @@ -18384,7 +18384,7 @@ S298 = (22.9283,'cal/(mol*K)','+|-',0.615238), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -18396,7 +18396,7 @@ entry( index = 836, label = "CsClClOO", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 O u0 {1,S} @@ -18411,7 +18411,7 @@ S298 = (19.6958,'cal/(mol*K)','+|-',0.463041), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -18425,7 +18425,7 @@ entry( index = 837, label = "CsBrFOO", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 O u0 {1,S} @@ -18440,7 +18440,7 @@ S298 = (20.3961,'cal/(mol*K)','+|-',0.649576), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -18451,7 +18451,7 @@ entry( index = 838, label = "CsClFOO", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 O u0 {1,S} @@ -18466,7 +18466,7 @@ S298 = (16.4445,'cal/(mol*K)','+|-',0.615444), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -18478,7 +18478,7 @@ entry( index = 839, label = "CsFFOO", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 O u0 {1,S} @@ -18493,7 +18493,7 @@ S298 = (14.3851,'cal/(mol*K)','+|-',0.463953), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -18506,7 +18506,7 @@ entry( index = 840, label = "CsBrHOO", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 O u0 {1,S} @@ -18521,7 +18521,7 @@ S298 = (13.7418,'cal/(mol*K)','+|-',0.378137), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -18535,7 +18535,7 @@ entry( index = 841, label = "CsClHOO", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 O u0 {1,S} @@ -18550,7 +18550,7 @@ S298 = (11.4175,'cal/(mol*K)','+|-',0.410824), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -18564,7 +18564,7 @@ entry( index = 842, label = "CsFHOO", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 O u0 {1,S} @@ -18579,7 +18579,7 @@ S298 = (9.72474,'cal/(mol*K)','+|-',0.441505), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -18592,7 +18592,7 @@ entry( index = 843, label = "CsBrOOO", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 O u0 {1,S} @@ -18607,7 +18607,7 @@ S298 = (-8.38973,'cal/(mol*K)'), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ library:CHOBr_G4 label:OC(O)(O)Br smiles:OC(O)(O)Br H298:-140.04 kcal/mol """, @@ -18616,7 +18616,7 @@ entry( index = 844, label = "CsClOOO", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 O u0 {1,S} @@ -18631,7 +18631,7 @@ S298 = (-9.60223,'cal/(mol*K)'), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ library:CHOCl_G4 label:OC(O)(O)Cl smiles:OC(O)(O)Cl H298:-152.77 kcal/mol """, @@ -18640,7 +18640,7 @@ entry( index = 845, label = "CsFOOO", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 O u0 {1,S} @@ -18655,7 +18655,7 @@ S298 = (-11.6373,'cal/(mol*K)'), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ library:CHOF_G4 label:OC(O)(O)F smiles:OC(O)(O)F H298:-204.86 kcal/mol """, @@ -18664,7 +18664,7 @@ entry( index = 846, label = "CsBrBrBrC", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -18674,7 +18674,7 @@ """, thermo = 'CsBrBrBrCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -18683,7 +18683,7 @@ entry( index = 847, label = "CsBrBrBrCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cs u0 {1,S} @@ -18698,7 +18698,7 @@ S298 = (57.8864,'cal/(mol*K)','+|-',0.295917), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -18712,7 +18712,7 @@ entry( index = 848, label = "CsBrBrBrCd", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} @@ -18727,7 +18727,7 @@ S298 = (58.6923,'cal/(mol*K)','+|-',0.383347), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -18740,7 +18740,7 @@ entry( index = 849, label = "CsBrBrBrCt", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} @@ -18755,7 +18755,7 @@ S298 = (61.1521,'cal/(mol*K)','+|-',0.687428), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -18768,7 +18768,7 @@ entry( index = 850, label = "CsBrBrBrCO", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} @@ -18784,7 +18784,7 @@ S298 = (60.0329,'cal/(mol*K)','+|-',0.870403), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -18796,7 +18796,7 @@ entry( index = 851, label = "CsC2sBrBrBr", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 p1 {1,S} @@ -18806,7 +18806,7 @@ """, thermo = 'CsBrBrBrCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -18815,7 +18815,7 @@ entry( index = 852, label = "CsBrBrCCl", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -18830,7 +18830,7 @@ S298 = (54.6003,'cal/(mol*K)','+|-',0.256572), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -18842,7 +18842,7 @@ entry( index = 853, label = "CsBrCClCl", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -18857,7 +18857,7 @@ S298 = (52.0802,'cal/(mol*K)','+|-',0.256572), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -18869,7 +18869,7 @@ entry( index = 854, label = "CsCClClCl", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -18879,7 +18879,7 @@ """, thermo = 'CsClClClCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -18888,7 +18888,7 @@ entry( index = 855, label = "CsClClClCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cs u0 {1,S} @@ -18903,7 +18903,7 @@ S298 = (49.8015,'cal/(mol*K)','+|-',0.241561), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -18917,7 +18917,7 @@ entry( index = 856, label = "CsClClClCd", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} @@ -18932,7 +18932,7 @@ S298 = (50.1525,'cal/(mol*K)','+|-',0.309344), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -18945,7 +18945,7 @@ entry( index = 857, label = "CsClClClCt", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} @@ -18960,7 +18960,7 @@ S298 = (52.6026,'cal/(mol*K)','+|-',0.686818), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -18972,7 +18972,7 @@ entry( index = 858, label = "CsClClClCO", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} @@ -18988,7 +18988,7 @@ S298 = (50.1884,'cal/(mol*K)','+|-',0.561647), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -19000,7 +19000,7 @@ entry( index = 859, label = "CsC2sClClCl", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 p1 {1,S} @@ -19015,7 +19015,7 @@ S298 = (52.6739,'cal/(mol*K)','+|-',2.12564), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -19026,7 +19026,7 @@ entry( index = 860, label = "CsBrBrCF", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -19041,7 +19041,7 @@ S298 = (52.7126,'cal/(mol*K)','+|-',0.21121), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -19052,7 +19052,7 @@ entry( index = 861, label = "CsBrCClF", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -19067,7 +19067,7 @@ S298 = (49.0834,'cal/(mol*K)','+|-',0.286602), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -19078,7 +19078,7 @@ entry( index = 862, label = "CsCClClF", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -19093,7 +19093,7 @@ S298 = (46.9087,'cal/(mol*K)','+|-',0.285647), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -19105,7 +19105,7 @@ entry( index = 863, label = "CsBrCFF", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -19120,7 +19120,7 @@ S298 = (48.1267,'cal/(mol*K)','+|-',0.210015), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -19131,7 +19131,7 @@ entry( index = 864, label = "CsCClFF", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -19146,7 +19146,7 @@ S298 = (44.5773,'cal/(mol*K)','+|-',0.285647), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -19158,7 +19158,7 @@ entry( index = 865, label = "CsCFFF", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -19168,7 +19168,7 @@ """, thermo = 'CsCsFFF', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -19177,7 +19177,7 @@ entry( index = 866, label = "CsCsFFF", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cs u0 {1,S} @@ -19192,7 +19192,7 @@ S298 = (43.19,'cal/(mol*K)','+|-',0.213573), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -19206,7 +19206,7 @@ entry( index = 867, label = "CsCdFFF", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} @@ -19221,7 +19221,7 @@ S298 = (42.4984,'cal/(mol*K)','+|-',0.295557), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -19233,7 +19233,7 @@ entry( index = 868, label = "CsCtFFF", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} @@ -19248,7 +19248,7 @@ S298 = (44.8844,'cal/(mol*K)','+|-',0.647138), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -19260,7 +19260,7 @@ entry( index = 869, label = "CsCOFFF", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} @@ -19276,7 +19276,7 @@ S298 = (43.2878,'cal/(mol*K)','+|-',0.502637), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -19289,7 +19289,7 @@ entry( index = 870, label = "CsC2sFFF", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 p1 {1,S} @@ -19304,7 +19304,7 @@ S298 = (42.1017,'cal/(mol*K)','+|-',2.1254), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -19315,7 +19315,7 @@ entry( index = 871, label = "CsBrBrCH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -19330,7 +19330,7 @@ S298 = (49.1847,'cal/(mol*K)','+|-',0.193975), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -19344,7 +19344,7 @@ entry( index = 872, label = "CsBrBrCsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cs u0 {1,S} @@ -19359,7 +19359,7 @@ S298 = (47.8869,'cal/(mol*K)','+|-',0.152814), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -19373,7 +19373,7 @@ entry( index = 873, label = "CsBrCClH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -19388,7 +19388,7 @@ S298 = (45.2769,'cal/(mol*K)','+|-',0.157496), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -19400,7 +19400,7 @@ entry( index = 874, label = "CsCClClH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -19415,7 +19415,7 @@ S298 = (43.9815,'cal/(mol*K)','+|-',0.192281), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -19428,7 +19428,7 @@ entry( index = 875, label = "CsCsClClH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cs u0 {1,S} @@ -19443,7 +19443,7 @@ S298 = (42.474,'cal/(mol*K)','+|-',0.140445), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -19457,7 +19457,7 @@ entry( index = 876, label = "CsBrCFH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -19472,7 +19472,7 @@ S298 = (42.6139,'cal/(mol*K)','+|-',0.151534), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -19483,7 +19483,7 @@ entry( index = 877, label = "CsCClFH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -19498,7 +19498,7 @@ S298 = (39.5409,'cal/(mol*K)','+|-',0.158389), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -19510,7 +19510,7 @@ entry( index = 878, label = "CsCFFH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -19525,7 +19525,7 @@ S298 = (39.1128,'cal/(mol*K)','+|-',0.182326), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -19539,7 +19539,7 @@ entry( index = 879, label = "CsCsFFH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cs u0 {1,S} @@ -19554,7 +19554,7 @@ S298 = (38.1177,'cal/(mol*K)','+|-',0.12367), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -19568,7 +19568,7 @@ entry( index = 880, label = "CsBrCHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -19583,7 +19583,7 @@ S298 = (39.548,'cal/(mol*K)','+|-',0.143021), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -19597,7 +19597,7 @@ entry( index = 881, label = "CsBrCsHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cs u0 {1,S} @@ -19612,7 +19612,7 @@ S298 = (37.9981,'cal/(mol*K)','+|-',0.113406), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -19626,7 +19626,7 @@ entry( index = 882, label = "CsCClHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -19641,7 +19641,7 @@ S298 = (36.8183,'cal/(mol*K)','+|-',0.161907), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -19655,7 +19655,7 @@ entry( index = 883, label = "CsClCsHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cs u0 {1,S} @@ -19670,7 +19670,7 @@ S298 = (35.5899,'cal/(mol*K)','+|-',0.116455), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -19685,7 +19685,7 @@ entry( index = 884, label = "CsCFHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -19700,7 +19700,7 @@ S298 = (34.3704,'cal/(mol*K)','+|-',0.1559), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -19714,7 +19714,7 @@ entry( index = 885, label = "CsCsFHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cs u0 {1,S} @@ -19729,7 +19729,7 @@ S298 = (33.5811,'cal/(mol*K)','+|-',0.101815), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -19743,7 +19743,7 @@ entry( index = 886, label = "CsBrBrCO", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -19758,7 +19758,7 @@ S298 = (24.6289,'cal/(mol*K)','+|-',0.202312), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -19772,7 +19772,7 @@ entry( index = 887, label = "CsBrCClO", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -19787,7 +19787,7 @@ S298 = (21.1226,'cal/(mol*K)','+|-',0.282978), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -19799,7 +19799,7 @@ entry( index = 888, label = "CsCClClO", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -19814,7 +19814,7 @@ S298 = (19.5947,'cal/(mol*K)','+|-',0.19731), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -19828,7 +19828,7 @@ entry( index = 889, label = "CsBrCFO", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -19843,7 +19843,7 @@ S298 = (19.4721,'cal/(mol*K)','+|-',0.262834), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -19854,7 +19854,7 @@ entry( index = 890, label = "CsCClFO", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -19869,7 +19869,7 @@ S298 = (15.9389,'cal/(mol*K)','+|-',0.299974), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -19881,7 +19881,7 @@ entry( index = 891, label = "CsCFFO", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -19896,7 +19896,7 @@ S298 = (15.4185,'cal/(mol*K)','+|-',0.187266), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -19909,7 +19909,7 @@ entry( index = 892, label = "CsBrCHO", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -19924,7 +19924,7 @@ S298 = (14.939,'cal/(mol*K)','+|-',0.144091), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -19938,7 +19938,7 @@ entry( index = 893, label = "CsCClHO", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -19953,7 +19953,7 @@ S298 = (12.3477,'cal/(mol*K)','+|-',0.156329), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -19967,7 +19967,7 @@ entry( index = 894, label = "CsCFHO", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -19982,7 +19982,7 @@ S298 = (10.1098,'cal/(mol*K)','+|-',0.159496), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -19996,7 +19996,7 @@ entry( index = 895, label = "CsBrCOO", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -20011,7 +20011,7 @@ S298 = (-8.10363,'cal/(mol*K)','+|-',0.425178), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -20025,7 +20025,7 @@ entry( index = 896, label = "CsCClOO", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -20040,7 +20040,7 @@ S298 = (-10.4212,'cal/(mol*K)','+|-',0.436807), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -20054,7 +20054,7 @@ entry( index = 897, label = "CsCFOO", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -20069,7 +20069,7 @@ S298 = (-11.7019,'cal/(mol*K)','+|-',0.411401), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -20083,7 +20083,7 @@ entry( index = 898, label = "CsBrBrCC", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -20098,7 +20098,7 @@ S298 = (26.7511,'cal/(mol*K)','+|-',0.349449), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -20112,7 +20112,7 @@ entry( index = 899, label = "CsBrBrCsCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cs u0 {1,S} @@ -20127,7 +20127,7 @@ S298 = (25.4383,'cal/(mol*K)','+|-',0.2641), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -20141,7 +20141,7 @@ entry( index = 900, label = "CsBrCCCl", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -20156,7 +20156,7 @@ S298 = (23.0113,'cal/(mol*K)','+|-',0.309138), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -20168,7 +20168,7 @@ entry( index = 901, label = "CsCCClCl", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -20183,7 +20183,7 @@ S298 = (21.6844,'cal/(mol*K)','+|-',0.316804), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -20197,7 +20197,7 @@ entry( index = 902, label = "CsClClCsCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cs u0 {1,S} @@ -20212,7 +20212,7 @@ S298 = (20.4615,'cal/(mol*K)','+|-',0.274706), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -20226,7 +20226,7 @@ entry( index = 903, label = "CsBrCCF", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -20241,7 +20241,7 @@ S298 = (20.5507,'cal/(mol*K)','+|-',0.276741), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -20252,7 +20252,7 @@ entry( index = 904, label = "CsCCClF", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -20267,7 +20267,7 @@ S298 = (17.5229,'cal/(mol*K)','+|-',0.305888), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -20279,7 +20279,7 @@ entry( index = 905, label = "CsCCFF", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -20294,7 +20294,7 @@ S298 = (16.9427,'cal/(mol*K)','+|-',0.304999), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -20308,7 +20308,7 @@ entry( index = 906, label = "CsCsCsFF", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cs u0 {1,S} @@ -20323,7 +20323,7 @@ S298 = (16.6636,'cal/(mol*K)','+|-',0.236093), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -20337,7 +20337,7 @@ entry( index = 907, label = "CsBrCCH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -20352,7 +20352,7 @@ S298 = (17.3826,'cal/(mol*K)','+|-',0.274818), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -20366,7 +20366,7 @@ entry( index = 908, label = "CsBrCsCsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cs u0 {1,S} @@ -20381,7 +20381,7 @@ S298 = (16.3063,'cal/(mol*K)','+|-',0.193441), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -20395,7 +20395,7 @@ entry( index = 909, label = "CsCCClH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -20410,7 +20410,7 @@ S298 = (14.4562,'cal/(mol*K)','+|-',0.25591), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -20424,7 +20424,7 @@ entry( index = 910, label = "CsCsCsClH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cs u0 {1,S} @@ -20439,7 +20439,7 @@ S298 = (13.8611,'cal/(mol*K)','+|-',0.194904), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -20454,7 +20454,7 @@ entry( index = 911, label = "CsCCFH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -20469,7 +20469,7 @@ S298 = (12.0517,'cal/(mol*K)','+|-',0.243125), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -20483,7 +20483,7 @@ entry( index = 912, label = "CsCsCsFH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cs u0 {1,S} @@ -20498,7 +20498,7 @@ S298 = (11.7666,'cal/(mol*K)','+|-',0.177309), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -20512,7 +20512,7 @@ entry( index = 913, label = "CsBrCCO", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -20527,7 +20527,7 @@ S298 = (-7.44993,'cal/(mol*K)','+|-',0.384021), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -20541,7 +20541,7 @@ entry( index = 914, label = "CsCCClO", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -20556,7 +20556,7 @@ S298 = (-9.52281,'cal/(mol*K)','+|-',0.37094), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -20570,7 +20570,7 @@ entry( index = 915, label = "CsCCFO", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -20585,7 +20585,7 @@ S298 = (-11.5683,'cal/(mol*K)','+|-',0.315173), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -20599,7 +20599,7 @@ entry( index = 916, label = "CsBrCCC", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -20614,7 +20614,7 @@ S298 = (-4.67826,'cal/(mol*K)','+|-',0.434573), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -20628,7 +20628,7 @@ entry( index = 917, label = "CsCCCCl", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -20643,7 +20643,7 @@ S298 = (-7.03497,'cal/(mol*K)','+|-',0.392547), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -20658,7 +20658,7 @@ entry( index = 918, label = "CsCCCF", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -20673,7 +20673,7 @@ S298 = (-8.39095,'cal/(mol*K)','+|-',0.360588), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -20687,7 +20687,7 @@ entry( index = 919, label = "Cs-HHHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 H u0 {1,S} @@ -20702,7 +20702,7 @@ S298 = (49.41,'cal/(mol*K)','+|-',0.05), ), shortDesc = """CHEMKIN DATABASE S(group) = S(CH4) + Rln(12)""", - longDesc = + longDesc = """ """, @@ -20711,7 +20711,7 @@ entry( index = 920, label = "Cs-CHHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -20721,7 +20721,7 @@ """, thermo = 'Cs-CsHHH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -20730,7 +20730,7 @@ entry( index = 921, label = "Cs-CsHHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cs u0 {1,S} @@ -20745,7 +20745,7 @@ S298 = (30.41,'cal/(mol*K)','+|-',0.08), ), shortDesc = """Cs-CsHHH BENSON""", - longDesc = + longDesc = """ """, @@ -20754,7 +20754,7 @@ entry( index = 922, label = "Cs-CdsHHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 [Cd,CO] u0 {1,S} @@ -20764,7 +20764,7 @@ """, thermo = 'Cs-(Cds-Cds)HHH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -20773,7 +20773,7 @@ entry( index = 923, label = "Cs-(Cds-O2d)HHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} @@ -20789,7 +20789,7 @@ S298 = (127.12,'J/(mol*K)'), ), shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", - longDesc = + longDesc = """ Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, @@ -20800,7 +20800,7 @@ entry( index = 924, label = "Cs-(Cds-Cd)HHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -20811,7 +20811,7 @@ """, thermo = 'Cs-(Cds-Cds)HHH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -20820,7 +20820,7 @@ entry( index = 925, label = "Cs-(Cds-Cds)HHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -20836,7 +20836,7 @@ S298 = (30.41,'cal/(mol*K)','+|-',0.04), ), shortDesc = """Cs-CdHHH BENSON (Assigned Cs-CsHHH)""", - longDesc = + longDesc = """ """, @@ -20845,7 +20845,7 @@ entry( index = 926, label = "Cs-(Cds-Cdd)HHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -20856,7 +20856,7 @@ """, thermo = 'Cs-(Cds-Cdd-Cd)HHH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -20865,7 +20865,7 @@ entry( index = 927, label = "Cs-(Cds-Cdd-O2d)HHH", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -20882,7 +20882,7 @@ S298 = (127.12,'J/(mol*K)'), ), shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", - longDesc = + longDesc = """ Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, @@ -20893,7 +20893,7 @@ entry( index = 928, label = "Cs-(Cds-Cdd-S2d)HHH", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -20905,7 +20905,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -20914,7 +20914,7 @@ entry( index = 929, label = "Cs-(Cds-Cdd-Cd)HHH", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -20926,7 +20926,7 @@ """, thermo = 'Cs-(Cds-Cds)HHH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -20935,7 +20935,7 @@ entry( index = 930, label = "Cs-CtHHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} @@ -20950,7 +20950,7 @@ S298 = (30.41,'cal/(mol*K)','+|-',0.08), ), shortDesc = """Cs-CtHHH BENSON (Assigned Cs-CsHHH)""", - longDesc = + longDesc = """ """, @@ -20959,7 +20959,7 @@ entry( index = 931, label = "Cs-(CtN3t)HHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} {6,T} @@ -20975,7 +20975,7 @@ S298 = (59.9823,'cal/(mol*K)','+|-',2.94866), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -20986,7 +20986,7 @@ entry( index = 932, label = "Cs-CbHHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -21001,7 +21001,7 @@ S298 = (30.41,'cal/(mol*K)','+|-',0.14), ), shortDesc = """Cs-CbHHH BENSON (Assigned Cs-CsHHH)""", - longDesc = + longDesc = """ """, @@ -21010,7 +21010,7 @@ entry( index = 933, label = "Cs-C=SHHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} @@ -21026,7 +21026,7 @@ S298 = (31.12,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -21035,7 +21035,7 @@ entry( index = 934, label = "Cs-OsHHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 O2s u0 {1,S} @@ -21050,7 +21050,7 @@ S298 = (127.12,'J/(mol*K)'), ), shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", - longDesc = + longDesc = """ Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, @@ -21061,7 +21061,7 @@ entry( index = 935, label = "Cs-OsOsHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 O2s u0 {1,S} @@ -21076,7 +21076,7 @@ S298 = (17.89,'J/(mol*K)','+|-',6.74), ), shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", - longDesc = + longDesc = """ Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, @@ -21087,7 +21087,7 @@ entry( index = 936, label = "Cs-OsOsOsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 O2s u0 {1,S} @@ -21102,7 +21102,7 @@ S298 = (-12.07,'cal/(mol*K)','+|-',0.1), ), shortDesc = """Cs-OOOH BOZZELLI del C/C2/O - C/C3/O, series !!!WARNING! Cp1500 value taken as Cp1000""", - longDesc = + longDesc = """ """, @@ -21111,7 +21111,7 @@ entry( index = 937, label = "Cs-OsSHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 O2s u0 {1,S} @@ -21121,7 +21121,7 @@ """, thermo = 'Cs-OsS2HH', shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2018""", - longDesc = + longDesc = """ " """, @@ -21130,7 +21130,7 @@ entry( index = 938, label = "Cs-OsS2HH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 O2s u0 {1,S} @@ -21145,7 +21145,7 @@ S298 = (11.26,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -21154,7 +21154,7 @@ entry( index = 939, label = "Cs-OsS4HH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 O2s u0 {1,S} @@ -21169,7 +21169,7 @@ S298 = (8.3,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -21178,7 +21178,7 @@ entry( index = 940, label = "Cs-OsSSH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 O2s u0 {1,S} @@ -21188,7 +21188,7 @@ """, thermo = 'Cs-OsS2S2H', shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2018""", - longDesc = + longDesc = """ " """, @@ -21197,7 +21197,7 @@ entry( index = 941, label = "Cs-OsS2S2H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 O2s u0 {1,S} @@ -21212,7 +21212,7 @@ S298 = (6.83,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2018""", - longDesc = + longDesc = """ " """, @@ -21221,7 +21221,7 @@ entry( index = 942, label = "Cs-OsS4S2H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 O2s u0 {1,S} @@ -21236,7 +21236,7 @@ S298 = (-12.67,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -21245,7 +21245,7 @@ entry( index = 943, label = "Cs-OsOsSH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 O2s u0 {1,S} @@ -21255,7 +21255,7 @@ """, thermo = 'Cs-OsOsS2H', shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2018""", - longDesc = + longDesc = """ " """, @@ -21264,7 +21264,7 @@ entry( index = 944, label = "Cs-OsOsS2H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 O2s u0 {1,S} @@ -21279,7 +21279,7 @@ S298 = (-10.1,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -21288,7 +21288,7 @@ entry( index = 945, label = "Cs-OsOsS4H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 O2s u0 {1,S} @@ -21303,7 +21303,7 @@ S298 = (-12.44,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -21312,7 +21312,7 @@ entry( index = 946, label = "Cs-SsHHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 S u0 {1,S} @@ -21322,7 +21322,7 @@ """, thermo = 'Cs-S2sHHH', shortDesc = """CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", - longDesc = + longDesc = """ """, @@ -21331,7 +21331,7 @@ entry( index = 947, label = "Cs-S2sHHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 S2s u0 {1,S} @@ -21346,7 +21346,7 @@ S298 = (35.84,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -21355,7 +21355,7 @@ entry( index = 948, label = "Cs-S4HHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 [S4s,S4d,S4b,S4t] u0 {1,S} @@ -21370,7 +21370,7 @@ S298 = (33.83,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -21379,7 +21379,7 @@ entry( index = 949, label = "Cs-S6HHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 [S6s,S6d,S6dd,S6t,S6td] u0 {1,S} @@ -21394,7 +21394,7 @@ S298 = (41.29,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -21403,7 +21403,7 @@ entry( index = 950, label = "Cs-SsSsHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 S u0 {1,S} @@ -21418,7 +21418,7 @@ S298 = (16.46,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -21427,7 +21427,7 @@ entry( index = 951, label = "Cs-SsSsSsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 S u0 {1,S} @@ -21442,7 +21442,7 @@ S298 = (-0.63,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -21451,7 +21451,7 @@ entry( index = 952, label = "Cs-CCHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -21461,7 +21461,7 @@ """, thermo = 'Cs-CsCsHH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -21470,7 +21470,7 @@ entry( index = 953, label = "Cs-CsCsHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cs u0 {1,S} @@ -21485,7 +21485,7 @@ S298 = (9.42,'cal/(mol*K)','+|-',0.13), ), shortDesc = """Cs-CsCsHH BENSON""", - longDesc = + longDesc = """ """, @@ -21494,7 +21494,7 @@ entry( index = 954, label = "Cs-CdsCsHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 [Cd,CO] u0 {1,S} @@ -21504,7 +21504,7 @@ """, thermo = 'Cs-(Cds-Cds)CsHH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -21513,7 +21513,7 @@ entry( index = 955, label = "Cs-(Cds-O2d)CsHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} @@ -21529,7 +21529,7 @@ S298 = (40.32,'J/(mol*K)','+|-',1.78), ), shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", - longDesc = + longDesc = """ Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, @@ -21540,7 +21540,7 @@ entry( index = 956, label = "Cs-(Cds-Cd)CsHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -21551,7 +21551,7 @@ """, thermo = 'Cs-(Cds-Cds)CsHH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -21560,7 +21560,7 @@ entry( index = 957, label = "Cs-(Cds-Cds)CsHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -21576,7 +21576,7 @@ S298 = (9.8,'cal/(mol*K)','+|-',0.1), ), shortDesc = """Cs-CdCsHH BENSON""", - longDesc = + longDesc = """ """, @@ -21585,7 +21585,7 @@ entry( index = 958, label = "Cs-(Cds-Cdd)CsHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -21596,7 +21596,7 @@ """, thermo = 'Cs-(Cds-Cdd-Cd)CsHH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -21605,7 +21605,7 @@ entry( index = 959, label = "Cs-(Cds-Cdd-O2d)CsHH", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -21622,7 +21622,7 @@ S298 = (9.37,'cal/(mol*K)','+|-',0.1), ), shortDesc = """{C/C/H2/CCO} RAMAN & GREEN JPCA 2002, 106, 7937-7949""", - longDesc = + longDesc = """ """, @@ -21631,7 +21631,7 @@ entry( index = 960, label = "Cs-(Cds-Cdd-S2d)CsHH", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -21643,7 +21643,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -21652,7 +21652,7 @@ entry( index = 961, label = "Cs-(Cds-Cdd-Cd)CsHH", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -21664,7 +21664,7 @@ """, thermo = 'Cs-(Cds-Cds)CsHH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -21673,7 +21673,7 @@ entry( index = 962, label = "Cs-CdsCdsHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 [Cd,CO] u0 {1,S} @@ -21683,7 +21683,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)HH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -21692,7 +21692,7 @@ entry( index = 963, label = "Cs-(Cds-O2d)(Cds-O2d)HH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} @@ -21709,7 +21709,7 @@ S298 = (40.1,'J/(mol*K)','+|-',4.88), ), shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", - longDesc = + longDesc = """ Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, @@ -21720,7 +21720,7 @@ entry( index = 964, label = "Cs-(Cds-O2d)(Cds-Cd)HH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} @@ -21737,7 +21737,7 @@ S298 = (40.18,'J/(mol*K)','+|-',3.9), ), shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", - longDesc = + longDesc = """ Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, @@ -21748,7 +21748,7 @@ entry( index = 965, label = "Cs-(Cds-O2d)(Cds-Cds)HH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} @@ -21765,7 +21765,7 @@ S298 = (6.31,'cal/(mol*K)','+|-',0.1), ), shortDesc = """Cs-COCdHH BENSON Hf, Mopac =3D S,Cp nov99 !!!WARNING! Cp1500 value taken as Cp1000""", - longDesc = + longDesc = """ """, @@ -21774,7 +21774,7 @@ entry( index = 966, label = "Cs-(Cds-O2d)(Cds-Cdd)HH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} @@ -21786,7 +21786,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cdd-Cd)HH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -21795,7 +21795,7 @@ entry( index = 967, label = "Cs-(Cds-O2d)(Cds-Cdd-O2d)HH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -21808,7 +21808,7 @@ """, thermo = 'Cs-(Cds-Cdd-O2d)CsHH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -21817,7 +21817,7 @@ entry( index = 968, label = "Cs-(Cds-O2d)(Cds-Cdd-Cd)HH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -21830,7 +21830,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)HH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -21839,7 +21839,7 @@ entry( index = 969, label = "Cs-(Cds-Cd)(Cds-Cd)HH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -21851,7 +21851,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)HH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -21860,7 +21860,7 @@ entry( index = 970, label = "Cs-(Cds-Cds)(Cds-Cds)HH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -21877,7 +21877,7 @@ S298 = (10.2,'cal/(mol*K)','+|-',0.1), ), shortDesc = """Cs-CdCdHH BENSON""", - longDesc = + longDesc = """ """, @@ -21886,7 +21886,7 @@ entry( index = 971, label = "Cs-(Cds-Cdd)(Cds-Cds)HH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -21898,7 +21898,7 @@ """, thermo = 'Cs-(Cds-Cdd-Cd)(Cds-Cds)HH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -21907,7 +21907,7 @@ entry( index = 972, label = "Cs-Cd(CCO)HH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -21925,7 +21925,7 @@ S298 = (37.92,'J/(mol*K)','+|-',8.08), ), shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", - longDesc = + longDesc = """ Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, @@ -21936,7 +21936,7 @@ entry( index = 973, label = "Cs-(Cds-Cdd-S2d)(Cds-Cds)HH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -21949,7 +21949,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -21958,7 +21958,7 @@ entry( index = 974, label = "Cs-(Cds-Cdd-Cd)(Cds-Cds)HH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -21971,7 +21971,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)HH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -21980,7 +21980,7 @@ entry( index = 975, label = "Cs-(Cds-Cdd)(Cds-Cdd)HH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -21992,7 +21992,7 @@ """, thermo = 'Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)HH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -22001,7 +22001,7 @@ entry( index = 976, label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)HH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -22020,7 +22020,7 @@ S298 = (7.18,'cal/(mol*K)','+|-',0.1), ), shortDesc = """{C/H2/CCO2} RAMAN & GREEN JPCA 2002, 106, 7937-7949""", - longDesc = + longDesc = """ """, @@ -22029,7 +22029,7 @@ entry( index = 977, label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-Cd)HH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -22043,7 +22043,7 @@ """, thermo = 'Cs-Cd(CCO)HH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -22052,7 +22052,7 @@ entry( index = 978, label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)HH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -22066,7 +22066,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -22075,7 +22075,7 @@ entry( index = 979, label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)HH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -22089,7 +22089,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -22098,7 +22098,7 @@ entry( index = 980, label = "Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)HH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -22112,7 +22112,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)HH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -22121,7 +22121,7 @@ entry( index = 981, label = "Cs-CtCsHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} @@ -22136,7 +22136,7 @@ S298 = (10.3,'cal/(mol*K)','+|-',0.07), ), shortDesc = """Cs-CtCsHH BENSON""", - longDesc = + longDesc = """ """, @@ -22145,7 +22145,7 @@ entry( index = 982, label = "Cs-CtCdsHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} @@ -22155,7 +22155,7 @@ """, thermo = 'Cs-(Cds-Cds)CtHH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -22164,7 +22164,7 @@ entry( index = 983, label = "Cs-(Cds-O2d)CtHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} @@ -22180,7 +22180,7 @@ S298 = (7.68,'cal/(mol*K)','+|-',0.07), ), shortDesc = """Cs-COCtHH BENSON Hf, Mopac =3D S,Cp nov99 !!!WARNING! Cp1500 value taken as Cp1000""", - longDesc = + longDesc = """ """, @@ -22189,7 +22189,7 @@ entry( index = 984, label = "Cs-(Cds-Cd)CtHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -22200,7 +22200,7 @@ """, thermo = 'Cs-(Cds-Cds)CtHH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -22209,7 +22209,7 @@ entry( index = 985, label = "Cs-(Cds-Cds)CtHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -22225,7 +22225,7 @@ S298 = (9.31,'cal/(mol*K)','+|-',0.07), ), shortDesc = """Cs-CtCdHH RAMAN & GREEN JPCA 2002, 106, 11141-11149""", - longDesc = + longDesc = """ """, @@ -22234,7 +22234,7 @@ entry( index = 986, label = "Cs-(Cds-Cdd)CtHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -22245,7 +22245,7 @@ """, thermo = 'Cs-(Cds-Cdd-Cd)CtHH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -22254,7 +22254,7 @@ entry( index = 987, label = "Cs-(Cds-Cdd-O2d)CtHH", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -22266,7 +22266,7 @@ """, thermo = 'Cs-Cd(CCO)HH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -22275,7 +22275,7 @@ entry( index = 988, label = "Cs-(Cds-Cdd-S2d)CtHH", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -22287,7 +22287,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -22296,7 +22296,7 @@ entry( index = 989, label = "Cs-(Cds-Cdd-Cd)CtHH", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -22308,7 +22308,7 @@ """, thermo = 'Cs-(Cds-Cds)CtHH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -22317,7 +22317,7 @@ entry( index = 990, label = "Cs-CtCtHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} @@ -22332,7 +22332,7 @@ S298 = (10.04,'cal/(mol*K)','+|-',0.07), ), shortDesc = """Cs-CtCtHH RAMAN & GREEN JPCA 2002, 106, 11141-11149""", - longDesc = + longDesc = """ """, @@ -22341,7 +22341,7 @@ entry( index = 991, label = "Cs-CbCsHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -22356,7 +22356,7 @@ S298 = (9.34,'cal/(mol*K)','+|-',0.19), ), shortDesc = """Cs-CbCsHH BENSON""", - longDesc = + longDesc = """ """, @@ -22365,7 +22365,7 @@ entry( index = 992, label = "Cs-CbCdsHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -22375,7 +22375,7 @@ """, thermo = 'Cs-(Cds-Cds)CbHH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -22384,7 +22384,7 @@ entry( index = 993, label = "Cs-(Cds-O2d)CbHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} @@ -22400,7 +22400,7 @@ S298 = (5.89,'cal/(mol*K)','+|-',0.19), ), shortDesc = """Cs-COCbHH BENSON Hf, Mopac =3D S,Cp nov99 !!!WARNING! Cp1500 value taken as Cp1000""", - longDesc = + longDesc = """ """, @@ -22409,7 +22409,7 @@ entry( index = 994, label = "Cs-(Cds-Cd)CbHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -22420,7 +22420,7 @@ """, thermo = 'Cs-(Cds-Cds)CbHH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -22429,7 +22429,7 @@ entry( index = 995, label = "Cs-(Cds-Cds)CbHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -22445,7 +22445,7 @@ S298 = (2,'cal/(mol*K)','+|-',0.19), ), shortDesc = """Cs-CbCdHH Hf=Stein S,Cp=3D mopac nov99""", - longDesc = + longDesc = """ """, @@ -22454,7 +22454,7 @@ entry( index = 996, label = "Cs-(Cds-Cdd)CbHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -22465,7 +22465,7 @@ """, thermo = 'Cs-(Cds-Cdd-Cd)CbHH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -22474,7 +22474,7 @@ entry( index = 997, label = "Cs-(Cds-Cdd-O2d)CbHH", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -22486,7 +22486,7 @@ """, thermo = 'Cs-Cd(CCO)HH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -22495,7 +22495,7 @@ entry( index = 998, label = "Cs-(Cds-Cdd-S2d)CbHH", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -22507,7 +22507,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -22516,7 +22516,7 @@ entry( index = 999, label = "Cs-(Cds-Cdd-Cd)CbHH", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -22528,7 +22528,7 @@ """, thermo = 'Cs-(Cds-Cds)CbHH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -22537,7 +22537,7 @@ entry( index = 1000, label = "Cs-CbCtHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -22552,7 +22552,7 @@ S298 = (9.84,'cal/(mol*K)','+|-',0.07), ), shortDesc = """Cs-CbCtHH Hf=Stein S,Cp=3D mopac nov99""", - longDesc = + longDesc = """ """, @@ -22561,7 +22561,7 @@ entry( index = 1001, label = "Cs-CbCbHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -22576,7 +22576,7 @@ S298 = (8.07,'cal/(mol*K)','+|-',0.19), ), shortDesc = """Cs-CbCbHH Hf=3Dbsn/Cs/Cd2/H2 S,Cp=3D mopac nov99""", - longDesc = + longDesc = """ """, @@ -22585,7 +22585,7 @@ entry( index = 1002, label = "Cs-C=SCtHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} @@ -22596,7 +22596,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -22605,7 +22605,7 @@ entry( index = 1003, label = "Cs-C=SCsHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} @@ -22621,7 +22621,7 @@ S298 = (10.53,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -22630,7 +22630,7 @@ entry( index = 1004, label = "Cs-C=S(Cds-Cd)HH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} @@ -22642,7 +22642,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -22651,7 +22651,7 @@ entry( index = 1005, label = "Cs-C=S(Cds-Cdd)HH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} @@ -22663,7 +22663,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -22672,7 +22672,7 @@ entry( index = 1006, label = "Cs-C=S(Cds-Cdd-Cd)HH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -22685,7 +22685,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -22694,7 +22694,7 @@ entry( index = 1007, label = "Cs-C=S(Cds-Cdd-S2d)HH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -22707,7 +22707,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -22716,7 +22716,7 @@ entry( index = 1008, label = "Cs-C=S(Cds-Cds)HH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} @@ -22728,7 +22728,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -22737,7 +22737,7 @@ entry( index = 1009, label = "Cs-C=SC=SHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} @@ -22749,7 +22749,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -22758,7 +22758,7 @@ entry( index = 1010, label = "Cs-C=SCbHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} @@ -22769,7 +22769,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -22778,7 +22778,7 @@ entry( index = 1011, label = "Cs-CCCH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -22788,7 +22788,7 @@ """, thermo = 'Cs-CsCsCsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -22797,7 +22797,7 @@ entry( index = 1012, label = "Cs-CsCsCsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cs u0 {1,S} @@ -22812,7 +22812,7 @@ S298 = (-12.07,'cal/(mol*K)','+|-',0.07), ), shortDesc = """Cs-CsCsCsH BENSON""", - longDesc = + longDesc = """ """, @@ -22821,7 +22821,7 @@ entry( index = 1013, label = "Cs-CdsCsCsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 [Cd,CO] u0 {1,S} @@ -22831,7 +22831,7 @@ """, thermo = 'Cs-(Cds-Cds)CsCsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -22840,7 +22840,7 @@ entry( index = 1014, label = "Cs-(Cds-O2d)CsCsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} @@ -22856,7 +22856,7 @@ S298 = (-47.41,'J/(mol*K)','+|-',3.9), ), shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", - longDesc = + longDesc = """ Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, @@ -22867,7 +22867,7 @@ entry( index = 1015, label = "Cs-(Cds-Cd)CsCsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -22878,7 +22878,7 @@ """, thermo = 'Cs-(Cds-Cds)CsCsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -22887,7 +22887,7 @@ entry( index = 1016, label = "Cs-(Cds-Cds)CsCsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -22903,7 +22903,7 @@ S298 = (-11.69,'cal/(mol*K)','+|-',0.15), ), shortDesc = """Cs-CdCsCsH BENSON""", - longDesc = + longDesc = """ """, @@ -22912,7 +22912,7 @@ entry( index = 1017, label = "Cs-(Cds-Cdd)CsCsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -22923,7 +22923,7 @@ """, thermo = 'Cs-(Cds-Cdd-Cd)CsCsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -22932,7 +22932,7 @@ entry( index = 1018, label = "Cs-(Cds-Cdd-O2d)CsCsH", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -22949,7 +22949,7 @@ S298 = (-47.59,'J/(mol*K)','+|-',8.08), ), shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", - longDesc = + longDesc = """ Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, @@ -22960,7 +22960,7 @@ entry( index = 1019, label = "Cs-(Cds-Cdd-S2d)CsCsH", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -22972,7 +22972,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -22981,7 +22981,7 @@ entry( index = 1020, label = "Cs-(Cds-Cdd-Cd)CsCsH", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -22998,7 +22998,7 @@ S298 = (-11.69,'cal/(mol*K)','+|-',0.15), ), shortDesc = """Cs-CdCsCsH BENSON""", - longDesc = + longDesc = """ """, @@ -23007,7 +23007,7 @@ entry( index = 1021, label = "Cs-CtCsCsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} @@ -23022,7 +23022,7 @@ S298 = (-11.19,'cal/(mol*K)','+|-',0.15), ), shortDesc = """Cs-CtCsCsH BENSON""", - longDesc = + longDesc = """ """, @@ -23031,7 +23031,7 @@ entry( index = 1022, label = "Cs-CbCsCsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -23046,7 +23046,7 @@ S298 = (-12.15,'cal/(mol*K)','+|-',0.15), ), shortDesc = """Cs-CbCsCsH BENSON""", - longDesc = + longDesc = """ """, @@ -23055,7 +23055,7 @@ entry( index = 1023, label = "Cs-CdsCdsCsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 [Cd,CO] u0 {1,S} @@ -23065,7 +23065,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)CsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -23074,7 +23074,7 @@ entry( index = 1024, label = "Cs-(Cds-O2d)(Cds-O2d)CsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} @@ -23086,7 +23086,7 @@ """, thermo = 'Cs-CsCsCsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -23095,7 +23095,7 @@ entry( index = 1025, label = "Cs-(Cds-O2d)(Cds-Cd)CsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} @@ -23112,7 +23112,7 @@ S298 = (-50.47,'J/(mol*K)','+|-',3.9), ), shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", - longDesc = + longDesc = """ Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, @@ -23123,7 +23123,7 @@ entry( index = 1026, label = "Cs-(Cds-O2d)(Cds-Cds)CsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} @@ -23135,7 +23135,7 @@ """, thermo = 'Cs-(Cds-O2d)CsCsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -23144,7 +23144,7 @@ entry( index = 1027, label = "Cs-(Cds-O2d)(Cds-Cdd)CsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} @@ -23156,7 +23156,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cdd-Cd)CsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -23165,7 +23165,7 @@ entry( index = 1028, label = "Cs-(Cds-O2d)(Cds-Cdd-O2d)CsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -23178,7 +23178,7 @@ """, thermo = 'Cs-(Cds-Cdd-O2d)CsCsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -23187,7 +23187,7 @@ entry( index = 1029, label = "Cs-(Cds-O2d)(Cds-Cdd-Cd)CsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -23200,7 +23200,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)CsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -23209,7 +23209,7 @@ entry( index = 1030, label = "Cs-(Cds-Cd)(Cds-Cd)CsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -23221,7 +23221,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)CsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -23230,7 +23230,7 @@ entry( index = 1031, label = "Cs-(Cds-Cds)(Cds-Cds)CsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -23247,7 +23247,7 @@ S298 = (-13.03,'cal/(mol*K)','+|-',0.15), ), shortDesc = """Cs-CdCdCsH RAMAN & GREEN JPCA 2002, 106, 11141-11149""", - longDesc = + longDesc = """ """, @@ -23256,7 +23256,7 @@ entry( index = 1032, label = "Cs-(Cds-Cdd)(Cds-Cds)CsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -23268,7 +23268,7 @@ """, thermo = 'Cs-(Cds-Cdd-Cd)(Cds-Cds)CsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -23277,7 +23277,7 @@ entry( index = 1033, label = "Cs-CsCd(CCO)H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -23295,7 +23295,7 @@ S298 = (-54.03,'J/(mol*K)','+|-',8.08), ), shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", - longDesc = + longDesc = """ Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, @@ -23306,7 +23306,7 @@ entry( index = 1034, label = "Cs-(Cds-Cdd-S2d)(Cds-Cds)CsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -23319,7 +23319,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -23328,7 +23328,7 @@ entry( index = 1035, label = "Cs-(Cds-Cdd-Cd)(Cds-Cds)CsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -23341,7 +23341,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)CsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -23350,7 +23350,7 @@ entry( index = 1036, label = "Cs-(Cds-Cdd)(Cds-Cdd)CsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -23362,7 +23362,7 @@ """, thermo = 'Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -23371,7 +23371,7 @@ entry( index = 1037, label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)CsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -23390,7 +23390,7 @@ S298 = (40.95,'J/(mol*K)','+|-',4.04), ), shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", - longDesc = + longDesc = """ Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, @@ -23401,7 +23401,7 @@ entry( index = 1038, label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-Cd)CsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -23415,7 +23415,7 @@ """, thermo = 'Cs-CsCd(CCO)H', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -23424,7 +23424,7 @@ entry( index = 1039, label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)CsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -23438,7 +23438,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -23447,7 +23447,7 @@ entry( index = 1040, label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)CsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -23461,7 +23461,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -23470,7 +23470,7 @@ entry( index = 1041, label = "Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -23484,7 +23484,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)CsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -23493,7 +23493,7 @@ entry( index = 1042, label = "Cs-CtCdsCsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} @@ -23503,7 +23503,7 @@ """, thermo = 'Cs-(Cds-Cds)CtCsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -23512,7 +23512,7 @@ entry( index = 1043, label = "Cs-(Cds-O2d)CtCsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} @@ -23523,7 +23523,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)CsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -23532,7 +23532,7 @@ entry( index = 1044, label = "Cs-(Cds-Cd)CtCsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -23543,7 +23543,7 @@ """, thermo = 'Cs-(Cds-Cds)CtCsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -23552,7 +23552,7 @@ entry( index = 1045, label = "Cs-(Cds-Cds)CtCsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -23568,7 +23568,7 @@ S298 = (-13.48,'cal/(mol*K)','+|-',0.15), ), shortDesc = """Cs-CtCdCsH RAMAN & GREEN JPCA 2002, 106, 11141-11149""", - longDesc = + longDesc = """ """, @@ -23577,7 +23577,7 @@ entry( index = 1046, label = "Cs-(Cds-Cdd)CtCsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -23588,7 +23588,7 @@ """, thermo = 'Cs-(Cds-Cdd-Cd)CtCsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -23597,7 +23597,7 @@ entry( index = 1047, label = "Cs-(Cds-Cdd-O2d)CtCsH", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -23609,7 +23609,7 @@ """, thermo = 'Cs-CsCd(CCO)H', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -23618,7 +23618,7 @@ entry( index = 1048, label = "Cs-(Cds-Cdd-S2d)CtCsH", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -23630,7 +23630,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -23639,7 +23639,7 @@ entry( index = 1049, label = "Cs-(Cds-Cdd-Cd)CtCsH", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -23651,7 +23651,7 @@ """, thermo = 'Cs-(Cds-Cds)CtCsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -23660,7 +23660,7 @@ entry( index = 1050, label = "Cs-CbCdsCsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -23670,7 +23670,7 @@ """, thermo = 'Cs-(Cds-Cds)CbCsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -23679,7 +23679,7 @@ entry( index = 1051, label = "Cs-(Cds-O2d)CbCsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} @@ -23690,7 +23690,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)CsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -23699,7 +23699,7 @@ entry( index = 1052, label = "Cs-(Cds-Cd)CbCsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -23710,7 +23710,7 @@ """, thermo = 'Cs-(Cds-Cds)CbCsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -23719,7 +23719,7 @@ entry( index = 1053, label = "Cs-(Cds-Cds)CbCsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -23735,7 +23735,7 @@ S298 = (-11.77,'cal/(mol*K)','+|-',0.15), ), shortDesc = """Cs-CbCdCsH BOZZELLI =3D Cs/Cs2/Cd/H + (Cs/Cs2/Cb/H - Cs/Cs3/H)""", - longDesc = + longDesc = """ """, @@ -23744,7 +23744,7 @@ entry( index = 1054, label = "Cs-(Cds-Cdd)CbCsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -23755,7 +23755,7 @@ """, thermo = 'Cs-(Cds-Cdd-Cd)CbCsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -23764,7 +23764,7 @@ entry( index = 1055, label = "Cs-(Cds-Cdd-O2d)CbCsH", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -23776,7 +23776,7 @@ """, thermo = 'Cs-CsCd(CCO)H', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -23785,7 +23785,7 @@ entry( index = 1056, label = "Cs-(Cds-Cdd-Cd)CbCsH", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -23797,7 +23797,7 @@ """, thermo = 'Cs-(Cds-Cds)CbCsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -23806,7 +23806,7 @@ entry( index = 1057, label = "Cs-CtCtCsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} @@ -23821,7 +23821,7 @@ S298 = (-11.61,'cal/(mol*K)','+|-',0.15), ), shortDesc = """Cs-CtCtCsH RAMAN & GREEN JPCA 2002, 106, 11141-11149""", - longDesc = + longDesc = """ """, @@ -23830,7 +23830,7 @@ entry( index = 1058, label = "Cs-CbCtCsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -23845,7 +23845,7 @@ S298 = (-11.65,'cal/(mol*K)','+|-',0.15), ), shortDesc = """Cs-CbCtCsH BOZZELLI =3D Cs/Cs2/Cb/H + (Cs/Cs2/Ct/H - Cs/Cs3/H)""", - longDesc = + longDesc = """ """, @@ -23854,7 +23854,7 @@ entry( index = 1059, label = "Cs-CbCbCsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -23869,7 +23869,7 @@ S298 = (-12.23,'cal/(mol*K)','+|-',0.15), ), shortDesc = """Cs-CbCbCsCs BOZZELLI =3D Cs/Cs2/Cb/H + (Cs/Cs2/Cb/H - Cs/Cs3/H)""", - longDesc = + longDesc = """ """, @@ -23878,7 +23878,7 @@ entry( index = 1060, label = "Cs-CdsCdsCdsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 [Cd,CO] u0 {1,S} @@ -23888,7 +23888,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)H', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -23897,7 +23897,7 @@ entry( index = 1061, label = "Cs-(Cds-O2d)(Cds-O2d)(Cds-O2d)H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} @@ -23910,7 +23910,7 @@ """, thermo = 'Cs-CsCsCsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -23919,7 +23919,7 @@ entry( index = 1062, label = "Cs-(Cds-O2d)(Cds-O2d)(Cds-Cd)H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} @@ -23932,7 +23932,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cds)H', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -23941,7 +23941,7 @@ entry( index = 1063, label = "Cs-(Cds-O2d)(Cds-O2d)(Cds-Cds)H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} @@ -23954,7 +23954,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-O2d)CsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -23963,7 +23963,7 @@ entry( index = 1064, label = "Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd)H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} @@ -23976,7 +23976,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd-Cd)H', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -23985,7 +23985,7 @@ entry( index = 1065, label = "Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd-O2d)H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} 2 Cd u0 {1,S} {5,D} @@ -23999,7 +23999,7 @@ """, thermo = 'Cs-(Cds-Cdd-O2d)CsCsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -24008,7 +24008,7 @@ entry( index = 1066, label = "Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd-Cd)H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} 2 Cd u0 {1,S} {5,D} @@ -24022,7 +24022,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cds)H', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -24031,7 +24031,7 @@ entry( index = 1067, label = "Cs-(Cds-O2d)(Cds-Cd)(Cds-Cd)H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {8,D} @@ -24049,7 +24049,7 @@ S298 = (-53.2,'J/(mol*K)','+|-',3.9), ), shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", - longDesc = + longDesc = """ Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, @@ -24060,7 +24060,7 @@ entry( index = 1068, label = "Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {8,D} @@ -24073,7 +24073,7 @@ """, thermo = 'Cs-(Cds-O2d)CsCsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -24082,7 +24082,7 @@ entry( index = 1069, label = "Cs-(Cds-O2d)(Cds-Cdd)(Cds-Cds)H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {8,D} @@ -24095,7 +24095,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cdd-Cd)(Cds-Cds)H', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -24104,7 +24104,7 @@ entry( index = 1070, label = "Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cds)H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} 2 Cd u0 {1,S} {5,D} @@ -24118,7 +24118,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cdd-O2d)CsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -24127,7 +24127,7 @@ entry( index = 1071, label = "Cs-(Cds-O2d)(Cds-Cdd-Cd)(Cds-Cds)H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} 2 Cd u0 {1,S} {5,D} @@ -24141,7 +24141,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)H', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -24150,7 +24150,7 @@ entry( index = 1072, label = "Cs-(Cds-O2d)(Cds-Cdd)(Cds-Cdd)H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {8,D} @@ -24163,7 +24163,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)H', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -24172,7 +24172,7 @@ entry( index = 1073, label = "Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cdd-O2d)H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} 2 Cd u0 {1,S} {5,D} @@ -24187,7 +24187,7 @@ """, thermo = 'Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)CsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -24196,7 +24196,7 @@ entry( index = 1074, label = "Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cdd-Cd)H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} 2 Cd u0 {1,S} {5,D} @@ -24211,7 +24211,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cds)H', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -24220,7 +24220,7 @@ entry( index = 1075, label = "Cs-(Cds-O2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} 2 Cd u0 {1,S} {5,D} @@ -24235,7 +24235,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)H', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -24244,7 +24244,7 @@ entry( index = 1076, label = "Cs-(Cds-Cd)(Cds-Cd)(Cds-Cd)H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -24257,7 +24257,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)H', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -24266,7 +24266,7 @@ entry( index = 1077, label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -24284,7 +24284,7 @@ S298 = (-11.82,'cal/(mol*K)','+|-',0.15), ), shortDesc = """Cs-CdCdCdH RAMAN & GREEN JPC 2002""", - longDesc = + longDesc = """ """, @@ -24293,7 +24293,7 @@ entry( index = 1078, label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd)H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -24306,7 +24306,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)H', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -24315,7 +24315,7 @@ entry( index = 1079, label = "Cs-CdCd(CCO)H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} 2 Cd u0 {1,S} {5,D} @@ -24334,7 +24334,7 @@ S298 = (-55.37,'J/(mol*K)','+|-',8.08), ), shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", - longDesc = + longDesc = """ Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, @@ -24345,7 +24345,7 @@ entry( index = 1080, label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-S2d)H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} 2 Cd u0 {1,S} {5,D} @@ -24359,7 +24359,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -24368,7 +24368,7 @@ entry( index = 1081, label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} 2 Cd u0 {1,S} {5,D} @@ -24382,7 +24382,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)H', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -24391,7 +24391,7 @@ entry( index = 1082, label = "Cs-(Cds-Cds)(Cds-Cdd)(Cds-Cdd)H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -24404,7 +24404,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)H', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -24413,7 +24413,7 @@ entry( index = 1083, label = "Cs-(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} 2 Cd u0 {1,S} {5,D} @@ -24428,7 +24428,7 @@ """, thermo = 'Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)CsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -24437,7 +24437,7 @@ entry( index = 1084, label = "Cs-(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-Cd)H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} 2 Cd u0 {1,S} {5,D} @@ -24452,7 +24452,7 @@ """, thermo = 'Cs-CdCd(CCO)H', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -24461,7 +24461,7 @@ entry( index = 1085, label = "Cs-(Cds-Cds)(Cds-Cdd-S2d)(Cds-Cdd-S2d)H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} 2 Cd u0 {1,S} {5,D} @@ -24476,7 +24476,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -24485,7 +24485,7 @@ entry( index = 1086, label = "Cs-(Cds-Cds)(Cds-Cdd-S2d)(Cds-Cdd-Cd)H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} 2 Cd u0 {1,S} {5,D} @@ -24500,7 +24500,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -24509,7 +24509,7 @@ entry( index = 1087, label = "Cs-(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} 2 Cd u0 {1,S} {5,D} @@ -24524,7 +24524,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)H', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -24533,7 +24533,7 @@ entry( index = 1088, label = "Cs-(Cds-Cdd)(Cds-Cdd)(Cds-Cdd)H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -24546,7 +24546,7 @@ """, thermo = 'Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)H', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -24555,7 +24555,7 @@ entry( index = 1089, label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cdd-O2d)H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {8,S} 2 Cd u0 {1,S} {5,D} @@ -24571,7 +24571,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)H', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -24580,7 +24580,7 @@ entry( index = 1090, label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cdd-Cd)H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {8,S} 2 Cd u0 {1,S} {5,D} @@ -24596,7 +24596,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)H', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -24605,7 +24605,7 @@ entry( index = 1091, label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {8,S} 2 Cd u0 {1,S} {5,D} @@ -24621,7 +24621,7 @@ """, thermo = 'Cs-CdCd(CCO)H', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -24630,7 +24630,7 @@ entry( index = 1092, label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-S2d)H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {8,S} 2 Cd u0 {1,S} {5,D} @@ -24646,7 +24646,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -24655,7 +24655,7 @@ entry( index = 1093, label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-Cd)H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {8,S} 2 Cd u0 {1,S} {5,D} @@ -24671,7 +24671,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -24680,7 +24680,7 @@ entry( index = 1094, label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {8,S} 2 Cd u0 {1,S} {5,D} @@ -24696,7 +24696,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -24705,7 +24705,7 @@ entry( index = 1095, label = "Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {8,S} 2 Cd u0 {1,S} {5,D} @@ -24721,7 +24721,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)H', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -24730,7 +24730,7 @@ entry( index = 1096, label = "Cs-CtCdsCdsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} @@ -24740,7 +24740,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)CtH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -24749,7 +24749,7 @@ entry( index = 1097, label = "Cs-(Cds-O2d)(Cds-O2d)CtH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} @@ -24761,7 +24761,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cds)H', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -24770,7 +24770,7 @@ entry( index = 1098, label = "Cs-(Cds-O2d)(Cds-Cd)CtH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} @@ -24782,7 +24782,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)CtH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -24791,7 +24791,7 @@ entry( index = 1099, label = "Cs-(Cds-O2d)(Cds-Cds)CtH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} @@ -24803,7 +24803,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)H', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -24812,7 +24812,7 @@ entry( index = 1100, label = "Cs-(Cds-O2d)(Cds-Cdd)CtH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} @@ -24824,7 +24824,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cdd-Cd)CtH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -24833,7 +24833,7 @@ entry( index = 1101, label = "Cs-(Cds-O2d)(Cds-Cdd-O2d)CtH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -24846,7 +24846,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cds)H', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -24855,7 +24855,7 @@ entry( index = 1102, label = "Cs-(Cds-O2d)(Cds-Cdd-Cd)CtH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -24868,7 +24868,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)CtH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -24877,7 +24877,7 @@ entry( index = 1103, label = "Cs-(Cds-Cd)(Cds-Cd)CtH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -24889,7 +24889,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)CtH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -24898,7 +24898,7 @@ entry( index = 1104, label = "Cs-(Cds-Cds)(Cds-Cds)CtH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -24915,7 +24915,7 @@ S298 = (-13.75,'cal/(mol*K)','+|-',0.15), ), shortDesc = """Cs-CtCdCdH RAMAN & GREEN JPCA 2002, 106, 11141-11149""", - longDesc = + longDesc = """ """, @@ -24924,7 +24924,7 @@ entry( index = 1105, label = "Cs-(Cds-Cdd)(Cds-Cds)CtH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -24936,7 +24936,7 @@ """, thermo = 'Cs-(Cds-Cdd-Cd)(Cds-Cds)CtH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -24945,7 +24945,7 @@ entry( index = 1106, label = "Cs-(Cds-Cdd-O2d)(Cds-Cds)CtH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -24958,7 +24958,7 @@ """, thermo = 'Cs-CdCd(CCO)H', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -24967,7 +24967,7 @@ entry( index = 1107, label = "Cs-(Cds-Cdd-S2d)(Cds-Cds)CtH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -24980,7 +24980,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -24989,7 +24989,7 @@ entry( index = 1108, label = "Cs-(Cds-Cdd-Cd)(Cds-Cds)CtH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -25002,7 +25002,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)CtH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -25011,7 +25011,7 @@ entry( index = 1109, label = "Cs-(Cds-Cdd)(Cds-Cdd)CtH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -25023,7 +25023,7 @@ """, thermo = 'Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CtH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -25032,7 +25032,7 @@ entry( index = 1110, label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)CtH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -25046,7 +25046,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)H', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -25055,7 +25055,7 @@ entry( index = 1111, label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-Cd)CtH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -25069,7 +25069,7 @@ """, thermo = 'Cs-(Cds-Cdd-O2d)(Cds-Cds)CtH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -25078,7 +25078,7 @@ entry( index = 1112, label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)CtH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -25092,7 +25092,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -25101,7 +25101,7 @@ entry( index = 1113, label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)CtH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -25115,7 +25115,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -25124,7 +25124,7 @@ entry( index = 1114, label = "Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CtH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -25138,7 +25138,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)CtH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -25147,7 +25147,7 @@ entry( index = 1115, label = "Cs-CbCdsCdsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -25157,7 +25157,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)CbH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -25166,7 +25166,7 @@ entry( index = 1116, label = "Cs-(Cds-O2d)(Cds-O2d)CbH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} @@ -25178,7 +25178,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cds)H', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -25187,7 +25187,7 @@ entry( index = 1117, label = "Cs-(Cds-O2d)(Cds-Cd)CbH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} @@ -25199,7 +25199,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)CbH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -25208,7 +25208,7 @@ entry( index = 1118, label = "Cs-(Cds-O2d)(Cds-Cds)CbH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} @@ -25220,7 +25220,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)H', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -25229,7 +25229,7 @@ entry( index = 1119, label = "Cs-(Cds-O2d)(Cds-Cdd)CbH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} @@ -25241,7 +25241,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cdd-Cd)CbH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -25250,7 +25250,7 @@ entry( index = 1120, label = "Cs-(Cds-O2d)(Cds-Cdd-O2d)CbH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -25263,7 +25263,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cds)H', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -25272,7 +25272,7 @@ entry( index = 1121, label = "Cs-(Cds-O2d)(Cds-Cdd-Cd)CbH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -25285,7 +25285,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)CbH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -25294,7 +25294,7 @@ entry( index = 1122, label = "Cs-(Cds-Cd)(Cds-Cd)CbH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -25306,7 +25306,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)CbH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -25315,7 +25315,7 @@ entry( index = 1123, label = "Cs-(Cds-Cds)(Cds-Cds)CbH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -25332,7 +25332,7 @@ S298 = (-11.39,'cal/(mol*K)','+|-',0.15), ), shortDesc = """Cs-CbCdCdH BOZZELLI =3D Cs/Cs/Cd2/H + (Cs/Cs2/Cb/H - Cs/Cs3/H)""", - longDesc = + longDesc = """ """, @@ -25341,7 +25341,7 @@ entry( index = 1124, label = "Cs-(Cds-Cdd)(Cds-Cds)CbH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -25353,7 +25353,7 @@ """, thermo = 'Cs-(Cds-Cdd-Cd)(Cds-Cds)CbH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -25362,7 +25362,7 @@ entry( index = 1125, label = "Cs-(Cds-Cdd-O2d)(Cds-Cds)CbH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -25375,7 +25375,7 @@ """, thermo = 'Cs-CdCd(CCO)H', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -25384,7 +25384,7 @@ entry( index = 1126, label = "Cs-(Cds-Cdd-S2d)(Cds-Cds)CbH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -25397,7 +25397,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -25406,7 +25406,7 @@ entry( index = 1127, label = "Cs-(Cds-Cdd-Cd)(Cds-Cds)CbH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -25419,7 +25419,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)CbH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -25428,7 +25428,7 @@ entry( index = 1128, label = "Cs-(Cds-Cdd)(Cds-Cdd)CbH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -25440,7 +25440,7 @@ """, thermo = 'Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CbH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -25449,7 +25449,7 @@ entry( index = 1129, label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)CbH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -25463,7 +25463,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)H', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -25472,7 +25472,7 @@ entry( index = 1130, label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-Cd)CbH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -25486,7 +25486,7 @@ """, thermo = 'Cs-(Cds-Cdd-O2d)(Cds-Cds)CbH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -25495,7 +25495,7 @@ entry( index = 1131, label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)CbH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -25509,7 +25509,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -25518,7 +25518,7 @@ entry( index = 1132, label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)CbH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -25532,7 +25532,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -25541,7 +25541,7 @@ entry( index = 1133, label = "Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CbH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -25555,7 +25555,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)CbH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -25564,7 +25564,7 @@ entry( index = 1134, label = "Cs-CtCtCdsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} @@ -25574,7 +25574,7 @@ """, thermo = 'Cs-CtCt(Cds-Cds)H', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -25583,7 +25583,7 @@ entry( index = 1135, label = "Cs-CtCt(Cds-O2d)H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} @@ -25594,7 +25594,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)H', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -25603,7 +25603,7 @@ entry( index = 1136, label = "Cs-CtCt(Cds-Cd)H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -25614,7 +25614,7 @@ """, thermo = 'Cs-CtCt(Cds-Cds)H', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -25623,7 +25623,7 @@ entry( index = 1137, label = "Cs-CtCt(Cds-Cds)H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -25639,7 +25639,7 @@ S298 = (-11.46,'cal/(mol*K)','+|-',0.15), ), shortDesc = """Cs-CtCtCdH RAMAN & GREEN JPCA 2002, 106, 11141-11149""", - longDesc = + longDesc = """ """, @@ -25648,7 +25648,7 @@ entry( index = 1138, label = "Cs-CtCt(Cds-Cdd)H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -25659,7 +25659,7 @@ """, thermo = 'Cs-CtCt(Cds-Cdd-Cd)H', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -25668,7 +25668,7 @@ entry( index = 1139, label = "Cs-CtCt(Cds-Cdd-O2d)H", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -25680,7 +25680,7 @@ """, thermo = 'Cs-CdCd(CCO)H', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -25689,7 +25689,7 @@ entry( index = 1140, label = "Cs-CtCt(Cds-Cdd-S2d)H", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -25701,7 +25701,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -25710,7 +25710,7 @@ entry( index = 1141, label = "Cs-CtCt(Cds-Cdd-Cd)H", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -25722,7 +25722,7 @@ """, thermo = 'Cs-CtCt(Cds-Cds)H', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -25731,7 +25731,7 @@ entry( index = 1142, label = "Cs-CbCtCdsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -25741,7 +25741,7 @@ """, thermo = 'Cs-CbCt(Cds-Cds)H', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -25750,7 +25750,7 @@ entry( index = 1143, label = "Cs-CbCt(Cds-O2d)H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} @@ -25761,7 +25761,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)CtH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -25770,7 +25770,7 @@ entry( index = 1144, label = "Cs-CbCt(Cds-Cd)H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -25781,7 +25781,7 @@ """, thermo = 'Cs-CbCt(Cds-Cds)H', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -25790,7 +25790,7 @@ entry( index = 1145, label = "Cs-CbCt(Cds-Cds)H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -25801,7 +25801,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)CtH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -25810,7 +25810,7 @@ entry( index = 1146, label = "Cs-CbCt(Cds-Cdd)H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -25821,7 +25821,7 @@ """, thermo = 'Cs-CbCt(Cds-Cdd-Cd)H', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -25830,7 +25830,7 @@ entry( index = 1147, label = "Cs-CbCt(Cds-Cdd-O2d)H", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -25842,7 +25842,7 @@ """, thermo = 'Cs-(Cds-Cdd-O2d)(Cds-Cds)CtH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -25851,7 +25851,7 @@ entry( index = 1148, label = "Cs-CbCt(Cds-Cdd-S2d)H", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -25863,7 +25863,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -25872,7 +25872,7 @@ entry( index = 1149, label = "Cs-CbCt(Cds-Cdd-Cd)H", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -25884,7 +25884,7 @@ """, thermo = 'Cs-CbCt(Cds-Cds)H', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -25893,7 +25893,7 @@ entry( index = 1150, label = "Cs-CbCbCdsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -25903,7 +25903,7 @@ """, thermo = 'Cs-CbCb(Cds-Cds)H', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -25912,7 +25912,7 @@ entry( index = 1151, label = "Cs-CbCb(Cds-O2d)H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} @@ -25923,7 +25923,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)H', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -25932,7 +25932,7 @@ entry( index = 1152, label = "Cs-CbCb(Cds-Cd)H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -25943,7 +25943,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -25952,7 +25952,7 @@ entry( index = 1153, label = "Cs-CbCb(Cds-Cds)H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -25963,7 +25963,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)H', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -25972,7 +25972,7 @@ entry( index = 1154, label = "Cs-CbCb(Cds-Cdd)H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -25983,7 +25983,7 @@ """, thermo = 'Cs-CbCb(Cds-Cdd-Cd)H', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -25992,7 +25992,7 @@ entry( index = 1155, label = "Cs-CbCb(Cds-Cdd-O2d)H", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -26004,7 +26004,7 @@ """, thermo = 'Cs-CdCd(CCO)H', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -26013,7 +26013,7 @@ entry( index = 1156, label = "Cs-CbCb(Cds-Cdd-S2d)H", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -26025,7 +26025,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -26034,7 +26034,7 @@ entry( index = 1157, label = "Cs-CbCb(Cds-Cdd-Cd)H", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -26046,7 +26046,7 @@ """, thermo = 'Cs-CbCb(Cds-Cds)H', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -26055,7 +26055,7 @@ entry( index = 1158, label = "Cs-CtCtCtH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} @@ -26070,7 +26070,7 @@ S298 = (-10.46,'cal/(mol*K)','+|-',0.15), ), shortDesc = """Cs-CtCtCtH RAMAN & GREEN JPCA 2002, 106, 11141-11149""", - longDesc = + longDesc = """ """, @@ -26079,7 +26079,7 @@ entry( index = 1159, label = "Cs-CbCtCtH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -26089,7 +26089,7 @@ """, thermo = 'Cs-CtCt(Cds-Cds)H', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -26098,7 +26098,7 @@ entry( index = 1160, label = "Cs-CbCbCtH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -26108,7 +26108,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)CtH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -26117,7 +26117,7 @@ entry( index = 1161, label = "Cs-CbCbCbH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -26132,7 +26132,7 @@ S298 = (-12.31,'cal/(mol*K)','+|-',0.15), ), shortDesc = """Cs-CbCbCbH BOZZELLI =3D Cs/Cs/Cb2/H + (Cs/Cs2/Cb/H - Cs/Cs3/H)""", - longDesc = + longDesc = """ """, @@ -26141,7 +26141,7 @@ entry( index = 1162, label = "Cs-C=SC=SCbH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} @@ -26153,7 +26153,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -26162,7 +26162,7 @@ entry( index = 1163, label = "Cs-C=S(Cds-Cd)(Cds-Cd)H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {8,D} @@ -26175,7 +26175,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -26184,7 +26184,7 @@ entry( index = 1164, label = "Cs-C=S(Cds-Cdd)(Cds-Cds)H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {8,D} @@ -26197,7 +26197,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -26206,7 +26206,7 @@ entry( index = 1165, label = "Cs-C=S(Cds-Cdd-Cd)(Cds-Cds)H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} 2 Cd u0 {1,S} {5,D} @@ -26220,7 +26220,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -26229,7 +26229,7 @@ entry( index = 1166, label = "Cs-C=S(Cds-Cdd-S2d)(Cds-Cds)H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} 2 Cd u0 {1,S} {5,D} @@ -26243,7 +26243,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -26252,7 +26252,7 @@ entry( index = 1167, label = "Cs-C=S(Cds-Cds)(Cds-Cds)H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {8,D} @@ -26265,7 +26265,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -26274,7 +26274,7 @@ entry( index = 1168, label = "Cs-C=S(Cds-Cdd)(Cds-Cdd)H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {8,D} @@ -26287,7 +26287,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -26296,7 +26296,7 @@ entry( index = 1169, label = "Cs-C=S(Cds-Cdd-Cd)(Cds-Cdd-Cd)H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} 2 Cd u0 {1,S} {5,D} @@ -26311,7 +26311,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -26320,7 +26320,7 @@ entry( index = 1170, label = "Cs-C=S(Cds-Cdd-S2d)(Cds-Cdd-S2d)H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} 2 Cd u0 {1,S} {5,D} @@ -26335,7 +26335,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -26344,7 +26344,7 @@ entry( index = 1171, label = "Cs-C=S(Cds-Cdd-S2d)(Cds-Cdd-Cd)H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} 2 Cd u0 {1,S} {5,D} @@ -26359,7 +26359,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -26368,7 +26368,7 @@ entry( index = 1172, label = "Cs-C=S(Cds-Cd)CtH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} @@ -26380,7 +26380,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -26389,7 +26389,7 @@ entry( index = 1173, label = "Cs-C=S(Cds-Cdd)CtH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} @@ -26401,7 +26401,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -26410,7 +26410,7 @@ entry( index = 1174, label = "Cs-C=S(Cds-Cdd-S2d)CtH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -26423,7 +26423,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -26432,7 +26432,7 @@ entry( index = 1175, label = "Cs-C=S(Cds-Cdd-Cd)CtH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -26445,7 +26445,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -26454,7 +26454,7 @@ entry( index = 1176, label = "Cs-C=S(Cds-Cds)CtH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} @@ -26466,7 +26466,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -26475,7 +26475,7 @@ entry( index = 1177, label = "Cs-C=SC=SCtH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} @@ -26487,7 +26487,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -26496,7 +26496,7 @@ entry( index = 1178, label = "Cs-C=SCtCsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} @@ -26507,7 +26507,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -26516,7 +26516,7 @@ entry( index = 1179, label = "Cs-C=SC=SCsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} @@ -26528,7 +26528,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -26537,7 +26537,7 @@ entry( index = 1180, label = "Cs-C=S(Cds-Cd)CbH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} @@ -26549,7 +26549,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -26558,7 +26558,7 @@ entry( index = 1181, label = "Cs-C=S(Cds-Cds)CbH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} @@ -26570,7 +26570,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -26579,7 +26579,7 @@ entry( index = 1182, label = "Cs-C=S(Cds-Cdd)CbH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} @@ -26591,7 +26591,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -26600,7 +26600,7 @@ entry( index = 1183, label = "Cs-C=S(Cds-Cdd-S2d)CbH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -26613,7 +26613,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -26622,7 +26622,7 @@ entry( index = 1184, label = "Cs-C=S(Cds-Cdd-Cd)CbH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -26635,7 +26635,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -26644,7 +26644,7 @@ entry( index = 1185, label = "Cs-C=S(Cds-Cd)CsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} @@ -26656,7 +26656,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -26665,7 +26665,7 @@ entry( index = 1186, label = "Cs-C=S(Cds-Cds)CsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} @@ -26677,7 +26677,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -26686,7 +26686,7 @@ entry( index = 1187, label = "Cs-C=S(Cds-Cdd)CsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} @@ -26698,7 +26698,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -26707,7 +26707,7 @@ entry( index = 1188, label = "Cs-C=S(Cds-Cdd-Cd)CsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -26720,7 +26720,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -26729,7 +26729,7 @@ entry( index = 1189, label = "Cs-C=S(Cds-Cdd-S2d)CsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -26742,7 +26742,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -26751,7 +26751,7 @@ entry( index = 1190, label = "Cs-CbCtC=SH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} @@ -26762,7 +26762,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -26771,7 +26771,7 @@ entry( index = 1191, label = "Cs-C=SC=SC=SH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} @@ -26784,7 +26784,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -26793,7 +26793,7 @@ entry( index = 1192, label = "Cs-C=SCsCsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} @@ -26809,7 +26809,7 @@ S298 = (-10.76,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -26818,7 +26818,7 @@ entry( index = 1193, label = "Cs-CtCtC=SH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} @@ -26829,7 +26829,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -26838,7 +26838,7 @@ entry( index = 1194, label = "Cs-CbCbC=SH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} @@ -26849,7 +26849,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -26858,7 +26858,7 @@ entry( index = 1195, label = "Cs-C=SC=S(Cds-Cd)H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} @@ -26871,7 +26871,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -26880,7 +26880,7 @@ entry( index = 1196, label = "Cs-C=SC=S(Cds-Cds)H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} @@ -26893,7 +26893,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -26902,7 +26902,7 @@ entry( index = 1197, label = "Cs-C=SC=S(Cds-Cdd)H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} @@ -26915,7 +26915,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -26924,7 +26924,7 @@ entry( index = 1198, label = "Cs-C=SC=S(Cds-Cdd-S2d)H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} 2 Cd u0 {1,S} {5,D} @@ -26938,7 +26938,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -26947,7 +26947,7 @@ entry( index = 1199, label = "Cs-C=SC=S(Cds-Cdd-Cd)H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} 2 Cd u0 {1,S} {5,D} @@ -26961,7 +26961,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -26970,7 +26970,7 @@ entry( index = 1200, label = "Cs-CCCC", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -26980,7 +26980,7 @@ """, thermo = 'Cs-CsCsCsCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -26989,7 +26989,7 @@ entry( index = 1201, label = "Cs-CsCsCsCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cs u0 {1,S} @@ -27004,7 +27004,7 @@ S298 = (-35.1,'cal/(mol*K)','+|-',0.15), ), shortDesc = """Cs-CsCsCsCs BENSON""", - longDesc = + longDesc = """ """, @@ -27013,7 +27013,7 @@ entry( index = 1202, label = "Cs-CdsCsCsCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 [Cd,CO] u0 {1,S} @@ -27023,7 +27023,7 @@ """, thermo = 'Cs-(Cds-Cds)CsCsCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -27032,7 +27032,7 @@ entry( index = 1203, label = "Cs-(Cds-O2d)CsCsCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} @@ -27048,7 +27048,7 @@ S298 = (-140.94,'J/(mol*K)','+|-',3.9), ), shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", - longDesc = + longDesc = """ Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, @@ -27059,7 +27059,7 @@ entry( index = 1204, label = "Cs-(Cds-Cd)CsCsCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -27070,7 +27070,7 @@ """, thermo = 'Cs-(Cds-Cds)CsCsCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -27079,7 +27079,7 @@ entry( index = 1205, label = "Cs-(Cds-Cds)CsCsCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -27095,7 +27095,7 @@ S298 = (-34.72,'cal/(mol*K)','+|-',0.15), ), shortDesc = """Cs-CdCsCsCs BENSON""", - longDesc = + longDesc = """ """, @@ -27104,7 +27104,7 @@ entry( index = 1206, label = "Cs-(Cds-Cdd)CsCsCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -27115,7 +27115,7 @@ """, thermo = 'Cs-(Cds-Cdd-Cd)CsCsCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -27124,7 +27124,7 @@ entry( index = 1207, label = "Cs-(Cds-Cdd-O2d)CsCsCs", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -27141,7 +27141,7 @@ S298 = (-144.08,'J/(mol*K)','+|-',8.08), ), shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", - longDesc = + longDesc = """ Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, @@ -27152,7 +27152,7 @@ entry( index = 1208, label = "Cs-(Cds-Cdd-S2d)CsCsCs", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -27164,7 +27164,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -27173,7 +27173,7 @@ entry( index = 1209, label = "Cs-(Cds-Cdd-Cd)CsCsCs", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -27185,7 +27185,7 @@ """, thermo = 'Cs-(Cds-Cds)CsCsCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -27194,7 +27194,7 @@ entry( index = 1210, label = "Cs-CtCsCsCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} @@ -27209,7 +27209,7 @@ S298 = (-35.18,'cal/(mol*K)','+|-',0.15), ), shortDesc = """Cs-CtCsCsCs BENSON""", - longDesc = + longDesc = """ """, @@ -27218,7 +27218,7 @@ entry( index = 1211, label = "Cs-CbCsCsCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -27233,7 +27233,7 @@ S298 = (-35.18,'cal/(mol*K)','+|-',0.13), ), shortDesc = """Cs-CbCsCsCs BENSON""", - longDesc = + longDesc = """ """, @@ -27242,7 +27242,7 @@ entry( index = 1212, label = "Cs-CdsCdsCsCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 [Cd,CO] u0 {1,S} @@ -27252,7 +27252,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)CsCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -27261,7 +27261,7 @@ entry( index = 1213, label = "Cs-(Cds-O2d)(Cds-O2d)CsCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} @@ -27278,7 +27278,7 @@ S298 = (-146.69,'J/(mol*K)','+|-',5.92), ), shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", - longDesc = + longDesc = """ Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, @@ -27289,7 +27289,7 @@ entry( index = 1214, label = "Cs-(Cds-O2d)(Cds-Cd)CsCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} @@ -27306,7 +27306,7 @@ S298 = (-146.74,'J/(mol*K)','+|-',3.9), ), shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", - longDesc = + longDesc = """ Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, @@ -27317,7 +27317,7 @@ entry( index = 1215, label = "Cs-(Cds-O2d)(Cds-Cds)CsCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} @@ -27329,7 +27329,7 @@ """, thermo = 'Cs-(Cds-O2d)CsCsCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -27338,7 +27338,7 @@ entry( index = 1216, label = "Cs-(Cds-O2d)(Cds-Cdd)CsCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} @@ -27350,7 +27350,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cdd-Cd)CsCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -27359,7 +27359,7 @@ entry( index = 1217, label = "Cs-(Cds-O2d)(Cds-Cdd-O2d)CsCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -27372,7 +27372,7 @@ """, thermo = 'Cs-(Cds-Cdd-O2d)CsCsCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -27381,7 +27381,7 @@ entry( index = 1218, label = "Cs-(Cds-O2d)(Cds-Cdd-Cd)CsCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -27394,7 +27394,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)CsCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -27403,7 +27403,7 @@ entry( index = 1219, label = "Cs-(Cds-Cd)(Cds-Cd)CsCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -27415,7 +27415,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)CsCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -27424,7 +27424,7 @@ entry( index = 1220, label = "Cs-(Cds-Cds)(Cds-Cds)CsCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -27441,7 +27441,7 @@ S298 = (-34.72,'cal/(mol*K)','+|-',0.13), ), shortDesc = """Cs-CdCdCsCs BENSON""", - longDesc = + longDesc = """ """, @@ -27450,7 +27450,7 @@ entry( index = 1221, label = "Cs-(Cds-Cdd)(Cds-Cds)CsCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -27462,7 +27462,7 @@ """, thermo = 'Cs-(Cds-Cdd-Cd)(Cds-Cds)CsCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -27471,7 +27471,7 @@ entry( index = 1222, label = "Cs-CsCsCd(CCO)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -27489,7 +27489,7 @@ S298 = (-144.6,'J/(mol*K)','+|-',8.08), ), shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", - longDesc = + longDesc = """ Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, @@ -27500,7 +27500,7 @@ entry( index = 1223, label = "Cs-(Cds-Cdd-S2d)(Cds-Cds)CsCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -27513,7 +27513,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -27522,7 +27522,7 @@ entry( index = 1224, label = "Cs-(Cds-Cdd-Cd)(Cds-Cds)CsCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -27535,7 +27535,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)CsCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -27544,7 +27544,7 @@ entry( index = 1225, label = "Cs-(Cds-Cdd)(Cds-Cdd)CsCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -27556,7 +27556,7 @@ """, thermo = 'Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CsCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -27565,7 +27565,7 @@ entry( index = 1226, label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)CsCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -27584,7 +27584,7 @@ S298 = (-36.46,'cal/(mol*K)','+|-',0.13), ), shortDesc = """{C/C2/CCO2} RAMAN & GREEN JPCA 2002, 106, 7937-7949""", - longDesc = + longDesc = """ """, @@ -27593,7 +27593,7 @@ entry( index = 1227, label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-Cd)CsCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -27607,7 +27607,7 @@ """, thermo = 'Cs-CsCsCd(CCO)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -27616,7 +27616,7 @@ entry( index = 1228, label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)CsCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -27630,7 +27630,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -27639,7 +27639,7 @@ entry( index = 1229, label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)CsCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -27653,7 +27653,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -27662,7 +27662,7 @@ entry( index = 1230, label = "Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CsCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -27676,7 +27676,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)CsCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -27685,7 +27685,7 @@ entry( index = 1231, label = "Cs-CtCdsCsCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} @@ -27695,7 +27695,7 @@ """, thermo = 'Cs-(Cds-Cds)CtCsCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -27704,7 +27704,7 @@ entry( index = 1232, label = "Cs-(Cds-O2d)CtCsCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} @@ -27715,7 +27715,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)CsCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -27724,7 +27724,7 @@ entry( index = 1233, label = "Cs-(Cds-Cd)CtCsCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -27735,7 +27735,7 @@ """, thermo = 'Cs-(Cds-Cds)CtCsCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -27744,7 +27744,7 @@ entry( index = 1234, label = "Cs-(Cds-Cds)CtCsCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -27760,7 +27760,7 @@ S298 = (-34.8,'cal/(mol*K)','+|-',0.13), ), shortDesc = """Cs-CtCdCsCs BOZZELLI =3D Cs/Cs3/Cd + (Cs/Cs3/Ct - Cs/Cs4)""", - longDesc = + longDesc = """ """, @@ -27769,7 +27769,7 @@ entry( index = 1235, label = "Cs-(Cds-Cdd)CtCsCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -27780,7 +27780,7 @@ """, thermo = 'Cs-(Cds-Cdd-Cd)CtCsCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -27789,7 +27789,7 @@ entry( index = 1236, label = "Cs-(Cds-Cdd-O2d)CtCsCs", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -27801,7 +27801,7 @@ """, thermo = 'Cs-CsCsCd(CCO)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -27810,7 +27810,7 @@ entry( index = 1237, label = "Cs-(Cds-Cdd-S2d)CtCsCs", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -27822,7 +27822,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -27831,7 +27831,7 @@ entry( index = 1238, label = "Cs-(Cds-Cdd-Cd)CtCsCs", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -27843,7 +27843,7 @@ """, thermo = 'Cs-(Cds-Cds)CtCsCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -27852,7 +27852,7 @@ entry( index = 1239, label = "Cs-CbCdsCsCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -27862,7 +27862,7 @@ """, thermo = 'Cs-(Cds-Cds)CbCsCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -27871,7 +27871,7 @@ entry( index = 1240, label = "Cs-(Cds-O2d)CbCsCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} @@ -27882,7 +27882,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)CsCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -27891,7 +27891,7 @@ entry( index = 1241, label = "Cs-(Cds-Cd)CbCsCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -27902,7 +27902,7 @@ """, thermo = 'Cs-(Cds-Cds)CbCsCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -27911,7 +27911,7 @@ entry( index = 1242, label = "Cs-(Cds-Cds)CbCsCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -27927,7 +27927,7 @@ S298 = (-34.8,'cal/(mol*K)','+|-',0.13), ), shortDesc = """Cs-CbCdCsCs BOZZELLI =3D Cs/Cs3/Cb + (Cs/Cs3/Cd - Cs/Cs4)""", - longDesc = + longDesc = """ """, @@ -27936,7 +27936,7 @@ entry( index = 1243, label = "Cs-(Cds-Cdd)CbCsCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -27947,7 +27947,7 @@ """, thermo = 'Cs-(Cds-Cdd-Cd)CbCsCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -27956,7 +27956,7 @@ entry( index = 1244, label = "Cs-(Cds-Cdd-O2d)CbCsCs", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -27968,7 +27968,7 @@ """, thermo = 'Cs-CsCsCd(CCO)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -27977,7 +27977,7 @@ entry( index = 1245, label = "Cs-(Cds-Cdd-S2d)CbCsCs", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -27989,7 +27989,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -27998,7 +27998,7 @@ entry( index = 1246, label = "Cs-(Cds-Cdd-Cd)CbCsCs", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -28010,7 +28010,7 @@ """, thermo = 'Cs-(Cds-Cds)CbCsCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -28019,7 +28019,7 @@ entry( index = 1247, label = "Cs-CtCtCsCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} @@ -28034,7 +28034,7 @@ S298 = (-35.26,'cal/(mol*K)','+|-',0.13), ), shortDesc = """Cs-CtCtCsCs BOZZELLI =3D Cs/Cs3/Ct + (Cs/Cs3/Ct - Cs/Cs4)""", - longDesc = + longDesc = """ """, @@ -28043,7 +28043,7 @@ entry( index = 1248, label = "Cs-CbCtCsCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -28058,7 +28058,7 @@ S298 = (-35.26,'cal/(mol*K)','+|-',0.13), ), shortDesc = """Cs-CbCtCsCs BOZZELLI =3D Cs/Cs3/Cb + (Cs/Cs3/Ct - Cs/Cs4)""", - longDesc = + longDesc = """ """, @@ -28067,7 +28067,7 @@ entry( index = 1249, label = "Cs-CbCbCsCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -28082,7 +28082,7 @@ S298 = (-35.26,'cal/(mol*K)','+|-',0.13), ), shortDesc = """Cs-CbCbCsCs BENSON""", - longDesc = + longDesc = """ """, @@ -28091,7 +28091,7 @@ entry( index = 1250, label = "Cs-CdsCdsCdsCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 [Cd,CO] u0 {1,S} @@ -28101,7 +28101,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Cs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -28110,7 +28110,7 @@ entry( index = 1251, label = "Cs-(Cds-O2d)(Cds-O2d)(Cds-O2d)Cs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} @@ -28123,7 +28123,7 @@ """, thermo = 'Cs-CsCsCsCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -28132,7 +28132,7 @@ entry( index = 1252, label = "Cs-(Cds-O2d)(Cds-O2d)(Cds-Cd)Cs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} @@ -28150,7 +28150,7 @@ S298 = (-150.69,'J/(mol*K)','+|-',5.92), ), shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", - longDesc = + longDesc = """ Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, @@ -28161,7 +28161,7 @@ entry( index = 1253, label = "Cs-(Cds-O2d)(Cds-O2d)(Cds-Cds)Cs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} @@ -28174,7 +28174,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-O2d)CsCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -28183,7 +28183,7 @@ entry( index = 1254, label = "Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd)Cs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} @@ -28196,7 +28196,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd-Cd)Cs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -28205,7 +28205,7 @@ entry( index = 1255, label = "Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd-O2d)Cs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} 2 Cd u0 {1,S} {5,D} @@ -28219,7 +28219,7 @@ """, thermo = 'Cs-(Cds-Cdd-O2d)CsCsCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -28228,7 +28228,7 @@ entry( index = 1256, label = "Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd-Cd)Cs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} 2 Cd u0 {1,S} {5,D} @@ -28242,7 +28242,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cds)Cs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -28251,7 +28251,7 @@ entry( index = 1257, label = "Cs-(Cds-O2d)(Cds-Cd)(Cds-Cd)Cs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {8,D} @@ -28264,7 +28264,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)Cs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -28273,7 +28273,7 @@ entry( index = 1258, label = "Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)Cs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {8,D} @@ -28286,7 +28286,7 @@ """, thermo = 'Cs-(Cds-O2d)CsCsCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -28295,7 +28295,7 @@ entry( index = 1259, label = "Cs-(Cds-O2d)(Cds-Cdd)(Cds-Cds)Cs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {8,D} @@ -28308,7 +28308,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cdd-Cd)(Cds-Cds)Cs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -28317,7 +28317,7 @@ entry( index = 1260, label = "Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cds)Cs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} 2 Cd u0 {1,S} {5,D} @@ -28331,7 +28331,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cdd-O2d)CsCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -28340,7 +28340,7 @@ entry( index = 1261, label = "Cs-(Cds-O2d)(Cds-Cdd-Cd)(Cds-Cds)Cs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} 2 Cd u0 {1,S} {5,D} @@ -28354,7 +28354,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)Cs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -28363,7 +28363,7 @@ entry( index = 1262, label = "Cs-(Cds-O2d)(Cds-Cdd)(Cds-Cdd)Cs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {8,D} @@ -28376,7 +28376,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -28385,7 +28385,7 @@ entry( index = 1263, label = "Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cdd-O2d)Cs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} 2 Cd u0 {1,S} {5,D} @@ -28400,7 +28400,7 @@ """, thermo = 'Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)CsCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -28409,7 +28409,7 @@ entry( index = 1264, label = "Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cdd-Cd)Cs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} 2 Cd u0 {1,S} {5,D} @@ -28424,7 +28424,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cds)Cs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -28433,7 +28433,7 @@ entry( index = 1265, label = "Cs-(Cds-O2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} 2 Cd u0 {1,S} {5,D} @@ -28448,7 +28448,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)Cs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -28457,7 +28457,7 @@ entry( index = 1266, label = "Cs-(Cds-Cd)(Cds-Cd)(Cds-Cd)Cs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -28470,7 +28470,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Cs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -28479,7 +28479,7 @@ entry( index = 1267, label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Cs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -28497,7 +28497,7 @@ S298 = (-33.96,'cal/(mol*K)','+|-',0.13), ), shortDesc = """Cs-CdCdCdCs BOZZELLI =3D Cs/Cs2/Cd2 + (Cs/Cs3/Cd - Cs/Cs4)""", - longDesc = + longDesc = """ """, @@ -28506,7 +28506,7 @@ entry( index = 1268, label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd)Cs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -28519,7 +28519,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)Cs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -28528,7 +28528,7 @@ entry( index = 1269, label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)Cs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} 2 Cd u0 {1,S} {5,D} @@ -28542,7 +28542,7 @@ """, thermo = 'Cs-(Cds-Cdd-O2d)CsCsCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -28551,7 +28551,7 @@ entry( index = 1270, label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-S2d)Cs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} 2 Cd u0 {1,S} {5,D} @@ -28565,7 +28565,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -28574,7 +28574,7 @@ entry( index = 1271, label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)Cs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} 2 Cd u0 {1,S} {5,D} @@ -28588,7 +28588,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Cs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -28597,7 +28597,7 @@ entry( index = 1272, label = "Cs-(Cds-Cds)(Cds-Cdd)(Cds-Cdd)Cs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -28610,7 +28610,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -28619,7 +28619,7 @@ entry( index = 1273, label = "Cs-(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)Cs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} 2 Cd u0 {1,S} {5,D} @@ -28634,7 +28634,7 @@ """, thermo = 'Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)CsCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -28643,7 +28643,7 @@ entry( index = 1274, label = "Cs-(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-Cd)Cs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} 2 Cd u0 {1,S} {5,D} @@ -28658,7 +28658,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)Cs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -28667,7 +28667,7 @@ entry( index = 1275, label = "Cs-(Cds-Cds)(Cds-Cdd-S2d)(Cds-Cdd-S2d)Cs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} 2 Cd u0 {1,S} {5,D} @@ -28682,7 +28682,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -28691,7 +28691,7 @@ entry( index = 1276, label = "Cs-(Cds-Cds)(Cds-Cdd-S2d)(Cds-Cdd-Cd)Cs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} 2 Cd u0 {1,S} {5,D} @@ -28706,7 +28706,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -28715,7 +28715,7 @@ entry( index = 1277, label = "Cs-(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} 2 Cd u0 {1,S} {5,D} @@ -28730,7 +28730,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Cs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -28739,7 +28739,7 @@ entry( index = 1278, label = "Cs-(Cds-Cdd)(Cds-Cdd)(Cds-Cdd)Cs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -28752,7 +28752,7 @@ """, thermo = 'Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -28761,7 +28761,7 @@ entry( index = 1279, label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cdd-O2d)Cs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {8,S} 2 Cd u0 {1,S} {5,D} @@ -28777,7 +28777,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd)Cs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -28786,7 +28786,7 @@ entry( index = 1280, label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cdd-Cd)Cs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {8,S} 2 Cd u0 {1,S} {5,D} @@ -28802,7 +28802,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)Cs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -28811,7 +28811,7 @@ entry( index = 1281, label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {8,S} 2 Cd u0 {1,S} {5,D} @@ -28827,7 +28827,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)Cs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -28836,7 +28836,7 @@ entry( index = 1282, label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-S2d)Cs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {8,S} 2 Cd u0 {1,S} {5,D} @@ -28852,7 +28852,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -28861,7 +28861,7 @@ entry( index = 1283, label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-Cd)Cs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {8,S} 2 Cd u0 {1,S} {5,D} @@ -28877,7 +28877,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -28886,7 +28886,7 @@ entry( index = 1284, label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {8,S} 2 Cd u0 {1,S} {5,D} @@ -28902,7 +28902,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -28911,7 +28911,7 @@ entry( index = 1285, label = "Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {8,S} 2 Cd u0 {1,S} {5,D} @@ -28927,7 +28927,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Cs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -28936,7 +28936,7 @@ entry( index = 1286, label = "Cs-CtCdsCdsCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} @@ -28946,7 +28946,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)CtCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -28955,7 +28955,7 @@ entry( index = 1287, label = "Cs-(Cds-O2d)(Cds-O2d)CtCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} @@ -28967,7 +28967,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cds)Cs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -28976,7 +28976,7 @@ entry( index = 1288, label = "Cs-(Cds-O2d)(Cds-Cd)CtCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} @@ -28988,7 +28988,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)CtCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -28997,7 +28997,7 @@ entry( index = 1289, label = "Cs-(Cds-O2d)(Cds-Cds)CtCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} @@ -29009,7 +29009,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)Cs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -29018,7 +29018,7 @@ entry( index = 1290, label = "Cs-(Cds-O2d)(Cds-Cdd)CtCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} @@ -29030,7 +29030,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cdd-Cd)CtCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -29039,7 +29039,7 @@ entry( index = 1291, label = "Cs-(Cds-O2d)(Cds-Cdd-O2d)CtCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -29052,7 +29052,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cds)Cs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -29061,7 +29061,7 @@ entry( index = 1292, label = "Cs-(Cds-O2d)(Cds-Cdd-Cd)CtCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -29074,7 +29074,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)CtCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -29083,7 +29083,7 @@ entry( index = 1293, label = "Cs-(Cds-Cd)(Cds-Cd)CtCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -29095,7 +29095,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)CtCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -29104,7 +29104,7 @@ entry( index = 1294, label = "Cs-(Cds-Cds)(Cds-Cds)CtCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -29116,7 +29116,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Cs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -29125,7 +29125,7 @@ entry( index = 1295, label = "Cs-(Cds-Cdd)(Cds-Cds)CtCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -29137,7 +29137,7 @@ """, thermo = 'Cs-(Cds-Cdd-Cd)(Cds-Cds)CtCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -29146,7 +29146,7 @@ entry( index = 1296, label = "Cs-(Cds-Cdd-O2d)(Cds-Cds)CtCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -29159,7 +29159,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)Cs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -29168,7 +29168,7 @@ entry( index = 1297, label = "Cs-(Cds-Cdd-S2d)(Cds-Cds)CtCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -29181,7 +29181,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -29190,7 +29190,7 @@ entry( index = 1298, label = "Cs-(Cds-Cdd-Cd)(Cds-Cds)CtCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -29203,7 +29203,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)CtCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -29212,7 +29212,7 @@ entry( index = 1299, label = "Cs-(Cds-Cdd)(Cds-Cdd)CtCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -29224,7 +29224,7 @@ """, thermo = 'Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CtCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -29233,7 +29233,7 @@ entry( index = 1300, label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)CtCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -29247,7 +29247,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)Cs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -29256,7 +29256,7 @@ entry( index = 1301, label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-Cd)CtCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -29270,7 +29270,7 @@ """, thermo = 'Cs-(Cds-Cdd-O2d)(Cds-Cds)CtCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -29279,7 +29279,7 @@ entry( index = 1302, label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)CtCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -29293,7 +29293,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -29302,7 +29302,7 @@ entry( index = 1303, label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)CtCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -29316,7 +29316,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -29325,7 +29325,7 @@ entry( index = 1304, label = "Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CtCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -29339,7 +29339,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)CtCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -29348,7 +29348,7 @@ entry( index = 1305, label = "Cs-CbCdsCdsCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -29358,7 +29358,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)CbCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -29367,7 +29367,7 @@ entry( index = 1306, label = "Cs-(Cds-O2d)(Cds-O2d)CbCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} @@ -29379,7 +29379,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cds)Cs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -29388,7 +29388,7 @@ entry( index = 1307, label = "Cs-(Cds-O2d)(Cds-Cd)CbCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} @@ -29400,7 +29400,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)CbCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -29409,7 +29409,7 @@ entry( index = 1308, label = "Cs-(Cds-O2d)(Cds-Cds)CbCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} @@ -29421,7 +29421,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)Cs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -29430,7 +29430,7 @@ entry( index = 1309, label = "Cs-(Cds-O2d)(Cds-Cdd)CbCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} @@ -29442,7 +29442,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cdd-Cd)CbCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -29451,7 +29451,7 @@ entry( index = 1310, label = "Cs-(Cds-O2d)(Cds-Cdd-O2d)CbCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -29464,7 +29464,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cds)Cs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -29473,7 +29473,7 @@ entry( index = 1311, label = "Cs-(Cds-O2d)(Cds-Cdd-Cd)CbCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -29486,7 +29486,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)CbCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -29495,7 +29495,7 @@ entry( index = 1312, label = "Cs-(Cds-Cd)(Cds-Cd)CbCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -29507,7 +29507,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)CbCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -29516,7 +29516,7 @@ entry( index = 1313, label = "Cs-(Cds-Cds)(Cds-Cds)CbCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -29528,7 +29528,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Cs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -29537,7 +29537,7 @@ entry( index = 1314, label = "Cs-(Cds-Cdd)(Cds-Cds)CbCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -29549,7 +29549,7 @@ """, thermo = 'Cs-(Cds-Cdd-Cd)(Cds-Cds)CbCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -29558,7 +29558,7 @@ entry( index = 1315, label = "Cs-(Cds-Cdd-O2d)(Cds-Cds)CbCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -29571,7 +29571,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)Cs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -29580,7 +29580,7 @@ entry( index = 1316, label = "Cs-(Cds-Cdd-S2d)(Cds-Cds)CbCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -29593,7 +29593,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -29602,7 +29602,7 @@ entry( index = 1317, label = "Cs-(Cds-Cdd-Cd)(Cds-Cds)CbCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -29615,7 +29615,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)CbCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -29624,7 +29624,7 @@ entry( index = 1318, label = "Cs-(Cds-Cdd)(Cds-Cdd)CbCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -29636,7 +29636,7 @@ """, thermo = 'Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CbCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -29645,7 +29645,7 @@ entry( index = 1319, label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)CbCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -29659,7 +29659,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)Cs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -29668,7 +29668,7 @@ entry( index = 1320, label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-Cd)CbCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -29682,7 +29682,7 @@ """, thermo = 'Cs-(Cds-Cdd-O2d)(Cds-Cds)CbCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -29691,7 +29691,7 @@ entry( index = 1321, label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)CbCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -29705,7 +29705,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -29714,7 +29714,7 @@ entry( index = 1322, label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)CbCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -29728,7 +29728,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -29737,7 +29737,7 @@ entry( index = 1323, label = "Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CbCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -29751,7 +29751,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)CbCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -29760,7 +29760,7 @@ entry( index = 1324, label = "Cs-CtCtCdsCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} @@ -29770,7 +29770,7 @@ """, thermo = 'Cs-(Cds-Cds)CtCtCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -29779,7 +29779,7 @@ entry( index = 1325, label = "Cs-(Cds-O2d)CtCtCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} @@ -29790,7 +29790,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)Cs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -29799,7 +29799,7 @@ entry( index = 1326, label = "Cs-(Cds-Cd)CtCtCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -29810,7 +29810,7 @@ """, thermo = 'Cs-(Cds-Cds)CtCtCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -29819,7 +29819,7 @@ entry( index = 1327, label = "Cs-(Cds-Cds)CtCtCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -29835,7 +29835,7 @@ S298 = (-34.88,'cal/(mol*K)','+|-',0.13), ), shortDesc = """Cs-CtCtCdCs BOZZELLI =3D Cs/Cd2/Cs2 + (Cs/Cs3/Ct - Cs/Cs4)""", - longDesc = + longDesc = """ """, @@ -29844,7 +29844,7 @@ entry( index = 1328, label = "Cs-(Cds-Cdd)CtCtCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -29855,7 +29855,7 @@ """, thermo = 'Cs-(Cds-Cdd-Cd)CtCtCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -29864,7 +29864,7 @@ entry( index = 1329, label = "Cs-(Cds-Cdd-O2d)CtCtCs", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -29876,7 +29876,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)Cs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -29885,7 +29885,7 @@ entry( index = 1330, label = "Cs-(Cds-Cdd-S2d)CtCtCs", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -29897,7 +29897,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -29906,7 +29906,7 @@ entry( index = 1331, label = "Cs-(Cds-Cdd-Cd)CtCtCs", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -29918,7 +29918,7 @@ """, thermo = 'Cs-(Cds-Cds)CtCtCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -29927,7 +29927,7 @@ entry( index = 1332, label = "Cs-CbCtCdsCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -29937,7 +29937,7 @@ """, thermo = 'Cs-(Cds-Cds)CbCtCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -29946,7 +29946,7 @@ entry( index = 1333, label = "Cs-(Cds-O2d)CbCtCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} @@ -29957,7 +29957,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)CtCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -29966,7 +29966,7 @@ entry( index = 1334, label = "Cs-(Cds-Cd)CbCtCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -29977,7 +29977,7 @@ """, thermo = 'Cs-(Cds-Cds)CbCtCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -29986,7 +29986,7 @@ entry( index = 1335, label = "Cs-(Cds-Cds)CbCtCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -30002,7 +30002,7 @@ S298 = (-34.88,'cal/(mol*K)','+|-',0.13), ), shortDesc = """Cs-CbCtCdCs BOZZELLI =3D Cs/Cb/Cd/Cs2 + (Cs/Cs3/Ct - Cs/Cs4)""", - longDesc = + longDesc = """ """, @@ -30011,7 +30011,7 @@ entry( index = 1336, label = "Cs-(Cds-Cdd)CbCtCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -30022,7 +30022,7 @@ """, thermo = 'Cs-(Cds-Cdd-Cd)CbCtCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -30031,7 +30031,7 @@ entry( index = 1337, label = "Cs-(Cds-Cdd-O2d)CbCtCs", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -30043,7 +30043,7 @@ """, thermo = 'Cs-(Cds-Cdd-O2d)(Cds-Cds)CtCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -30052,7 +30052,7 @@ entry( index = 1338, label = "Cs-(Cds-Cdd-S2d)CbCtCs", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -30064,7 +30064,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -30073,7 +30073,7 @@ entry( index = 1339, label = "Cs-(Cds-Cdd-Cd)CbCtCs", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -30090,7 +30090,7 @@ S298 = (-34.88,'cal/(mol*K)','+|-',0.13), ), shortDesc = """Cs-CbCtCdCs BOZZELLI =3D Cs/Cb/Cd/Cs2 + (Cs/Cs3/Ct - Cs/Cs4)""", - longDesc = + longDesc = """ """, @@ -30099,7 +30099,7 @@ entry( index = 1340, label = "Cs-CbCbCdsCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -30109,7 +30109,7 @@ """, thermo = 'Cs-(Cds-Cds)CbCbCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -30118,7 +30118,7 @@ entry( index = 1341, label = "Cs-(Cds-O2d)CbCbCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} @@ -30129,7 +30129,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)Cs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -30138,7 +30138,7 @@ entry( index = 1342, label = "Cs-(Cds-Cd)CbCbCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -30149,7 +30149,7 @@ """, thermo = 'Cs-(Cds-Cds)CbCbCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -30158,7 +30158,7 @@ entry( index = 1343, label = "Cs-(Cds-Cds)CbCbCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -30174,7 +30174,7 @@ S298 = (-34.88,'cal/(mol*K)','+|-',0.13), ), shortDesc = """Cs-CbCbCdCs BOZZELLI =3D Cs/Cs2/Cb2 + (Cs/Cs3/Cd - Cs/Cs4)""", - longDesc = + longDesc = """ """, @@ -30183,7 +30183,7 @@ entry( index = 1344, label = "Cs-(Cds-Cdd)CbCbCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -30194,7 +30194,7 @@ """, thermo = 'Cs-(Cds-Cdd-Cd)CbCbCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -30203,7 +30203,7 @@ entry( index = 1345, label = "Cs-(Cds-Cdd-O2d)CbCbCs", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -30215,7 +30215,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)Cs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -30224,7 +30224,7 @@ entry( index = 1346, label = "Cs-(Cds-Cdd-S2d)CbCbCs", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -30236,7 +30236,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -30245,7 +30245,7 @@ entry( index = 1347, label = "Cs-(Cds-Cdd-Cd)CbCbCs", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -30257,7 +30257,7 @@ """, thermo = 'Cs-(Cds-Cds)CbCbCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -30266,7 +30266,7 @@ entry( index = 1348, label = "Cs-CtCtCtCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} @@ -30281,7 +30281,7 @@ S298 = (-35.34,'cal/(mol*K)','+|-',0.13), ), shortDesc = """Cs-CtCtCtCs BOZZELLI =3D Cs/Cs2/Ct2 + (Cs/Cs3/Ct - Cs/Cs4)""", - longDesc = + longDesc = """ """, @@ -30290,7 +30290,7 @@ entry( index = 1349, label = "Cs-CbCtCtCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -30305,7 +30305,7 @@ S298 = (-35.34,'cal/(mol*K)','+|-',0.13), ), shortDesc = """Cs-CbCtCtCs BOZZELLI =3D Cs/Cs2/Cb/Ct + (Cs/Cs3/Ct - Cs/Cs4)""", - longDesc = + longDesc = """ """, @@ -30314,7 +30314,7 @@ entry( index = 1350, label = "Cs-CbCbCtCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -30329,7 +30329,7 @@ S298 = (-35.34,'cal/(mol*K)','+|-',0.13), ), shortDesc = """Cs-CbCbCtCs BOZZELLI =3D Cs/Cs2/Cb2 + (Cs/Cs3/Ct - Cs/Cs4)""", - longDesc = + longDesc = """ """, @@ -30338,7 +30338,7 @@ entry( index = 1351, label = "Cs-CbCbCbCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -30353,7 +30353,7 @@ S298 = (-35.34,'cal/(mol*K)','+|-',0.13), ), shortDesc = """Cs-CbCbCbCs BOZZELLI =3D Cs/Cs2/Cb2 + (Cs/Cs3/Cb - Cs/Cs4)""", - longDesc = + longDesc = """ """, @@ -30362,7 +30362,7 @@ entry( index = 1352, label = "Cs-CdsCdsCdsCds", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 [Cd,CO] u0 {1,S} @@ -30372,7 +30372,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -30381,7 +30381,7 @@ entry( index = 1353, label = "Cs-(Cds-O2d)(Cds-O2d)(Cds-O2d)(Cds-O2d)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} @@ -30395,7 +30395,7 @@ """, thermo = 'Cs-CsCsCsCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -30404,7 +30404,7 @@ entry( index = 1354, label = "Cs-(Cds-O2d)(Cds-O2d)(Cds-O2d)(Cds-Cd)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} @@ -30418,7 +30418,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-O2d)(Cds-O2d)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -30427,7 +30427,7 @@ entry( index = 1355, label = "Cs-(Cds-O2d)(Cds-O2d)(Cds-O2d)(Cds-Cds)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} @@ -30441,7 +30441,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-O2d)(Cds-O2d)Cs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -30450,7 +30450,7 @@ entry( index = 1356, label = "Cs-(Cds-O2d)(Cds-O2d)(Cds-O2d)(Cds-Cdd)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} @@ -30464,7 +30464,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-O2d)(Cds-O2d)(Cds-Cdd-Cd)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -30473,7 +30473,7 @@ entry( index = 1357, label = "Cs-(Cds-O2d)(Cds-O2d)(Cds-O2d)(Cds-Cdd-O2d)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -30488,7 +30488,7 @@ """, thermo = 'Cs-(Cds-Cdd-O2d)CsCsCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -30497,7 +30497,7 @@ entry( index = 1358, label = "Cs-(Cds-O2d)(Cds-O2d)(Cds-O2d)(Cds-Cdd-Cd)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -30512,7 +30512,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-O2d)(Cds-O2d)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -30521,7 +30521,7 @@ entry( index = 1359, label = "Cs-(Cds-O2d)(Cds-O2d)(Cds-Cd)(Cds-Cd)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {8,D} @@ -30540,7 +30540,7 @@ S298 = (-168.67,'J/(mol*K)','+|-',5.92), ), shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", - longDesc = + longDesc = """ Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, @@ -30551,7 +30551,7 @@ entry( index = 1360, label = "Cs-(Cds-O2d)(Cds-O2d)(Cds-Cds)(Cds-Cds)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {8,D} @@ -30565,7 +30565,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-O2d)CsCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -30574,7 +30574,7 @@ entry( index = 1361, label = "Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd)(Cds-Cds)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {8,D} @@ -30588,7 +30588,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd-Cd)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -30597,7 +30597,7 @@ entry( index = 1362, label = "Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cds)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -30612,7 +30612,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd-O2d)Cs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -30621,7 +30621,7 @@ entry( index = 1363, label = "Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd-Cd)(Cds-Cds)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -30636,7 +30636,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cds)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -30645,7 +30645,7 @@ entry( index = 1364, label = "Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd)(Cds-Cdd)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {8,D} @@ -30659,7 +30659,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -30668,7 +30668,7 @@ entry( index = 1365, label = "Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cdd-O2d)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -30684,7 +30684,7 @@ """, thermo = 'Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)CsCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -30693,7 +30693,7 @@ entry( index = 1366, label = "Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cdd-Cd)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -30709,7 +30709,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -30718,7 +30718,7 @@ entry( index = 1367, label = "Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -30734,7 +30734,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cds)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -30743,7 +30743,7 @@ entry( index = 1368, label = "Cs-(Cds-O2d)(Cds-Cd)(Cds-Cd)(Cds-Cd)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {9,D} @@ -30757,7 +30757,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -30766,7 +30766,7 @@ entry( index = 1369, label = "Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)(Cds-Cds)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {9,D} @@ -30780,7 +30780,7 @@ """, thermo = 'Cs-(Cds-O2d)CsCsCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -30789,7 +30789,7 @@ entry( index = 1370, label = "Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)(Cds-Cdd)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {9,D} @@ -30803,7 +30803,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -30812,7 +30812,7 @@ entry( index = 1371, label = "Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -30827,7 +30827,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cdd-O2d)CsCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -30836,7 +30836,7 @@ entry( index = 1372, label = "Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -30851,7 +30851,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -30860,7 +30860,7 @@ entry( index = 1373, label = "Cs-(Cds-O2d)(Cds-Cds)(Cds-Cdd)(Cds-Cdd)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {9,D} @@ -30874,7 +30874,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -30883,7 +30883,7 @@ entry( index = 1374, label = "Cs-(Cds-O2d)(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -30899,7 +30899,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cdd-O2d)Cs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -30908,7 +30908,7 @@ entry( index = 1375, label = "Cs-(Cds-O2d)(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-Cd)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -30924,7 +30924,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -30933,7 +30933,7 @@ entry( index = 1376, label = "Cs-(Cds-O2d)(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -30949,7 +30949,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -30958,7 +30958,7 @@ entry( index = 1377, label = "Cs-(Cds-O2d)(Cds-Cdd)(Cds-Cdd)(Cds-Cdd)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {9,D} @@ -30972,7 +30972,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -30981,7 +30981,7 @@ entry( index = 1378, label = "Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cdd-O2d)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -30998,7 +30998,7 @@ """, thermo = 'Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cdd-O2d)Cs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -31007,7 +31007,7 @@ entry( index = 1379, label = "Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cdd-Cd)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -31024,7 +31024,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -31033,7 +31033,7 @@ entry( index = 1380, label = "Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -31050,7 +31050,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -31059,7 +31059,7 @@ entry( index = 1381, label = "Cs-(Cds-O2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -31076,7 +31076,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -31085,7 +31085,7 @@ entry( index = 1382, label = "Cs-(Cds-Cd)(Cds-Cd)(Cds-Cd)(Cds-Cd)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -31099,7 +31099,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -31108,7 +31108,7 @@ entry( index = 1383, label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cds)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -31122,7 +31122,7 @@ """, thermo = 'Cs-CsCsCsCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -31131,7 +31131,7 @@ entry( index = 1384, label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -31145,7 +31145,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -31154,7 +31154,7 @@ entry( index = 1385, label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -31169,7 +31169,7 @@ """, thermo = 'Cs-(Cds-Cdd-O2d)CsCsCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -31178,7 +31178,7 @@ entry( index = 1386, label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-S2d)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -31193,7 +31193,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -31202,7 +31202,7 @@ entry( index = 1387, label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -31217,7 +31217,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -31226,7 +31226,7 @@ entry( index = 1388, label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd)(Cds-Cdd)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -31240,7 +31240,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -31249,7 +31249,7 @@ entry( index = 1389, label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -31265,7 +31265,7 @@ """, thermo = 'Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)CsCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -31274,7 +31274,7 @@ entry( index = 1390, label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-Cd)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -31290,7 +31290,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -31299,7 +31299,7 @@ entry( index = 1391, label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-S2d)(Cds-Cdd-S2d)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -31315,7 +31315,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -31324,7 +31324,7 @@ entry( index = 1392, label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-S2d)(Cds-Cdd-Cd)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -31340,7 +31340,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -31349,7 +31349,7 @@ entry( index = 1393, label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -31365,7 +31365,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -31374,7 +31374,7 @@ entry( index = 1394, label = "Cs-(Cds-Cds)(Cds-Cdd)(Cds-Cdd)(Cds-Cdd)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -31388,7 +31388,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -31397,7 +31397,7 @@ entry( index = 1395, label = "Cs-(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cdd-O2d)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -31414,7 +31414,7 @@ """, thermo = 'Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cdd-O2d)Cs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -31423,7 +31423,7 @@ entry( index = 1396, label = "Cs-(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cdd-Cd)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -31440,7 +31440,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -31449,7 +31449,7 @@ entry( index = 1397, label = "Cs-(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -31466,7 +31466,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -31475,7 +31475,7 @@ entry( index = 1398, label = "Cs-(Cds-Cds)(Cds-Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-S2d)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -31492,7 +31492,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -31501,7 +31501,7 @@ entry( index = 1399, label = "Cs-(Cds-Cds)(Cds-Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-Cd)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -31518,7 +31518,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -31527,7 +31527,7 @@ entry( index = 1400, label = "Cs-(Cds-Cds)(Cds-Cdd-S2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -31544,7 +31544,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -31553,7 +31553,7 @@ entry( index = 1401, label = "Cs-(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -31570,7 +31570,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -31579,7 +31579,7 @@ entry( index = 1402, label = "Cs-(Cds-Cdd)(Cds-Cdd)(Cds-Cdd)(Cds-Cdd)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -31593,7 +31593,7 @@ """, thermo = 'Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -31602,7 +31602,7 @@ entry( index = 1403, label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cdd-O2d)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -31620,7 +31620,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -31629,7 +31629,7 @@ entry( index = 1404, label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cdd-Cd)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -31647,7 +31647,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cdd-O2d)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -31656,7 +31656,7 @@ entry( index = 1405, label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -31674,7 +31674,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -31683,7 +31683,7 @@ entry( index = 1406, label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -31701,7 +31701,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -31710,7 +31710,7 @@ entry( index = 1407, label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-S2d)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -31728,7 +31728,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -31737,7 +31737,7 @@ entry( index = 1408, label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-Cd)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -31755,7 +31755,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -31764,7 +31764,7 @@ entry( index = 1409, label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -31782,7 +31782,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -31791,7 +31791,7 @@ entry( index = 1410, label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -31809,7 +31809,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -31818,7 +31818,7 @@ entry( index = 1411, label = "Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -31836,7 +31836,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -31845,7 +31845,7 @@ entry( index = 1412, label = "Cs-CtCdsCdsCds", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} @@ -31855,7 +31855,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Ct', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -31864,7 +31864,7 @@ entry( index = 1413, label = "Cs-(Cds-O2d)(Cds-O2d)(Cds-O2d)Ct", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} @@ -31877,7 +31877,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-O2d)(Cds-O2d)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -31886,7 +31886,7 @@ entry( index = 1414, label = "Cs-(Cds-O2d)(Cds-O2d)(Cds-Cd)Ct", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} @@ -31899,7 +31899,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cds)Ct', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -31908,7 +31908,7 @@ entry( index = 1415, label = "Cs-(Cds-O2d)(Cds-O2d)(Cds-Cds)Ct", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} @@ -31921,7 +31921,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cds)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -31930,7 +31930,7 @@ entry( index = 1416, label = "Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd)Ct", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} @@ -31943,7 +31943,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd-Cd)Ct', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -31952,7 +31952,7 @@ entry( index = 1417, label = "Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd-O2d)Ct", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} 2 Cd u0 {1,S} {5,D} @@ -31966,7 +31966,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -31975,7 +31975,7 @@ entry( index = 1418, label = "Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd-Cd)Ct", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} 2 Cd u0 {1,S} {5,D} @@ -31989,7 +31989,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cds)Ct', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -31998,7 +31998,7 @@ entry( index = 1419, label = "Cs-(Cds-O2d)(Cds-Cd)(Cds-Cd)Ct", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {8,D} @@ -32011,7 +32011,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)Ct', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -32020,7 +32020,7 @@ entry( index = 1420, label = "Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)Ct", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {8,D} @@ -32033,7 +32033,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -32042,7 +32042,7 @@ entry( index = 1421, label = "Cs-(Cds-O2d)(Cds-Cdd)(Cds-Cds)Ct", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {8,D} @@ -32055,7 +32055,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cdd-Cd)(Cds-Cds)Ct', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -32064,7 +32064,7 @@ entry( index = 1422, label = "Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cds)Ct", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} 2 Cd u0 {1,S} {5,D} @@ -32078,7 +32078,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -32087,7 +32087,7 @@ entry( index = 1423, label = "Cs-(Cds-O2d)(Cds-Cdd-Cd)(Cds-Cds)Ct", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} 2 Cd u0 {1,S} {5,D} @@ -32101,7 +32101,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)Ct', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -32110,7 +32110,7 @@ entry( index = 1424, label = "Cs-(Cds-O2d)(Cds-Cdd)(Cds-Cdd)Ct", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {8,D} @@ -32123,7 +32123,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Ct', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -32132,7 +32132,7 @@ entry( index = 1425, label = "Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cdd-O2d)Ct", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} 2 Cd u0 {1,S} {5,D} @@ -32147,7 +32147,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -32156,7 +32156,7 @@ entry( index = 1426, label = "Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cdd-Cd)Ct", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} 2 Cd u0 {1,S} {5,D} @@ -32171,7 +32171,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cds)Ct', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -32180,7 +32180,7 @@ entry( index = 1427, label = "Cs-(Cds-O2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Ct", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} 2 Cd u0 {1,S} {5,D} @@ -32195,7 +32195,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)Ct', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -32204,7 +32204,7 @@ entry( index = 1428, label = "Cs-(Cds-Cd)(Cds-Cd)(Cds-Cd)Ct", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -32217,7 +32217,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Ct', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -32226,7 +32226,7 @@ entry( index = 1429, label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Ct", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -32239,7 +32239,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -32248,7 +32248,7 @@ entry( index = 1430, label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd)Ct", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -32261,7 +32261,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)Ct', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -32270,7 +32270,7 @@ entry( index = 1431, label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)Ct", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} 2 Cd u0 {1,S} {5,D} @@ -32284,7 +32284,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -32293,7 +32293,7 @@ entry( index = 1432, label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-S2d)Ct", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} 2 Cd u0 {1,S} {5,D} @@ -32307,7 +32307,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -32316,7 +32316,7 @@ entry( index = 1433, label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)Ct", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} 2 Cd u0 {1,S} {5,D} @@ -32330,7 +32330,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Ct', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -32339,7 +32339,7 @@ entry( index = 1434, label = "Cs-(Cds-Cds)(Cds-Cdd)(Cds-Cdd)Ct", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -32352,7 +32352,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Ct', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -32361,7 +32361,7 @@ entry( index = 1435, label = "Cs-(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)Ct", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} 2 Cd u0 {1,S} {5,D} @@ -32376,7 +32376,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -32385,7 +32385,7 @@ entry( index = 1436, label = "Cs-(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-Cd)Ct", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} 2 Cd u0 {1,S} {5,D} @@ -32400,7 +32400,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)Ct', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -32409,7 +32409,7 @@ entry( index = 1437, label = "Cs-(Cds-Cds)(Cds-Cdd-S2d)(Cds-Cdd-S2d)Ct", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} 2 Cd u0 {1,S} {5,D} @@ -32424,7 +32424,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -32433,7 +32433,7 @@ entry( index = 1438, label = "Cs-(Cds-Cds)(Cds-Cdd-S2d)(Cds-Cdd-Cd)Ct", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} 2 Cd u0 {1,S} {5,D} @@ -32448,7 +32448,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -32457,7 +32457,7 @@ entry( index = 1439, label = "Cs-(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Ct", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} 2 Cd u0 {1,S} {5,D} @@ -32472,7 +32472,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Ct', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -32481,7 +32481,7 @@ entry( index = 1440, label = "Cs-(Cds-Cdd)(Cds-Cdd)(Cds-Cdd)Ct", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -32494,7 +32494,7 @@ """, thermo = 'Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Ct', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -32503,7 +32503,7 @@ entry( index = 1441, label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cdd-O2d)Ct", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {8,S} 2 Cd u0 {1,S} {5,D} @@ -32519,7 +32519,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cdd-O2d)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -32528,7 +32528,7 @@ entry( index = 1442, label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cdd-Cd)Ct", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {8,S} 2 Cd u0 {1,S} {5,D} @@ -32544,7 +32544,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)Ct', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -32553,7 +32553,7 @@ entry( index = 1443, label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Ct", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {8,S} 2 Cd u0 {1,S} {5,D} @@ -32569,7 +32569,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)Ct', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -32578,7 +32578,7 @@ entry( index = 1444, label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-S2d)Ct", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {8,S} 2 Cd u0 {1,S} {5,D} @@ -32594,7 +32594,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -32603,7 +32603,7 @@ entry( index = 1445, label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-Cd)Ct", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {8,S} 2 Cd u0 {1,S} {5,D} @@ -32619,7 +32619,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -32628,7 +32628,7 @@ entry( index = 1446, label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Ct", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {8,S} 2 Cd u0 {1,S} {5,D} @@ -32644,7 +32644,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -32653,7 +32653,7 @@ entry( index = 1447, label = "Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Ct", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {8,S} 2 Cd u0 {1,S} {5,D} @@ -32669,7 +32669,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Ct', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -32678,7 +32678,7 @@ entry( index = 1448, label = "Cs-CbCdsCdsCds", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -32688,7 +32688,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Cb', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -32697,7 +32697,7 @@ entry( index = 1449, label = "Cs-(Cds-O2d)(Cds-O2d)(Cds-O2d)Cb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} @@ -32710,7 +32710,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-O2d)(Cds-O2d)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -32719,7 +32719,7 @@ entry( index = 1450, label = "Cs-(Cds-O2d)(Cds-O2d)(Cds-Cd)Cb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} @@ -32732,7 +32732,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cds)Cb', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -32741,7 +32741,7 @@ entry( index = 1451, label = "Cs-(Cds-O2d)(Cds-O2d)(Cds-Cds)Cb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} @@ -32754,7 +32754,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cds)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -32763,7 +32763,7 @@ entry( index = 1452, label = "Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd)Cb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} @@ -32776,7 +32776,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd-Cd)Cb', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -32785,7 +32785,7 @@ entry( index = 1453, label = "Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd-O2d)Cb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} 2 Cd u0 {1,S} {5,D} @@ -32799,7 +32799,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -32808,7 +32808,7 @@ entry( index = 1454, label = "Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd-Cd)Cb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} 2 Cd u0 {1,S} {5,D} @@ -32822,7 +32822,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cds)Cb', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -32831,7 +32831,7 @@ entry( index = 1455, label = "Cs-(Cds-O2d)(Cds-Cd)(Cds-Cd)Cb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {8,D} @@ -32844,7 +32844,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)Cb', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -32853,7 +32853,7 @@ entry( index = 1456, label = "Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)Cb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {8,D} @@ -32866,7 +32866,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -32875,7 +32875,7 @@ entry( index = 1457, label = "Cs-(Cds-O2d)(Cds-Cdd)(Cds-Cds)Cb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {8,D} @@ -32888,7 +32888,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cdd-Cd)(Cds-Cds)Cb', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -32897,7 +32897,7 @@ entry( index = 1458, label = "Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cds)Cb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} 2 Cd u0 {1,S} {5,D} @@ -32911,7 +32911,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -32920,7 +32920,7 @@ entry( index = 1459, label = "Cs-(Cds-O2d)(Cds-Cdd-Cd)(Cds-Cds)Cb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} 2 Cd u0 {1,S} {5,D} @@ -32934,7 +32934,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)Cb', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -32943,7 +32943,7 @@ entry( index = 1460, label = "Cs-(Cds-O2d)(Cds-Cdd)(Cds-Cdd)Cb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {8,D} @@ -32956,7 +32956,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cb', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -32965,7 +32965,7 @@ entry( index = 1461, label = "Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cdd-O2d)Cb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} 2 Cd u0 {1,S} {5,D} @@ -32980,7 +32980,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -32989,7 +32989,7 @@ entry( index = 1462, label = "Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cdd-Cd)Cb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} 2 Cd u0 {1,S} {5,D} @@ -33004,7 +33004,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cds)Cb', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -33013,7 +33013,7 @@ entry( index = 1463, label = "Cs-(Cds-O2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} 2 Cd u0 {1,S} {5,D} @@ -33028,7 +33028,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)Cb', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -33037,7 +33037,7 @@ entry( index = 1464, label = "Cs-(Cds-Cd)(Cds-Cd)(Cds-Cd)Cb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -33050,7 +33050,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Cb', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -33059,7 +33059,7 @@ entry( index = 1465, label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Cb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -33072,7 +33072,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -33081,7 +33081,7 @@ entry( index = 1466, label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd)Cb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -33094,7 +33094,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)Cb', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -33103,7 +33103,7 @@ entry( index = 1467, label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)Cb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} 2 Cd u0 {1,S} {5,D} @@ -33117,7 +33117,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -33126,7 +33126,7 @@ entry( index = 1468, label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-S2d)Cb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} 2 Cd u0 {1,S} {5,D} @@ -33140,7 +33140,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -33149,7 +33149,7 @@ entry( index = 1469, label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)Cb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} 2 Cd u0 {1,S} {5,D} @@ -33163,7 +33163,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Cb', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -33172,7 +33172,7 @@ entry( index = 1470, label = "Cs-(Cds-Cds)(Cds-Cdd)(Cds-Cdd)Cb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -33185,7 +33185,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cb', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -33194,7 +33194,7 @@ entry( index = 1471, label = "Cs-(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)Cb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} 2 Cd u0 {1,S} {5,D} @@ -33209,7 +33209,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -33218,7 +33218,7 @@ entry( index = 1472, label = "Cs-(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-Cd)Cb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} 2 Cd u0 {1,S} {5,D} @@ -33233,7 +33233,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)Cb', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -33242,7 +33242,7 @@ entry( index = 1473, label = "Cs-(Cds-Cds)(Cds-Cdd-S2d)(Cds-Cdd-S2d)Cb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} 2 Cd u0 {1,S} {5,D} @@ -33257,7 +33257,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -33266,7 +33266,7 @@ entry( index = 1474, label = "Cs-(Cds-Cds)(Cds-Cdd-S2d)(Cds-Cdd-Cd)Cb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} 2 Cd u0 {1,S} {5,D} @@ -33281,7 +33281,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -33290,7 +33290,7 @@ entry( index = 1475, label = "Cs-(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} 2 Cd u0 {1,S} {5,D} @@ -33305,7 +33305,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Cb', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -33314,7 +33314,7 @@ entry( index = 1476, label = "Cs-(Cds-Cdd)(Cds-Cdd)(Cds-Cdd)Cb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -33327,7 +33327,7 @@ """, thermo = 'Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cb', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -33336,7 +33336,7 @@ entry( index = 1477, label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cdd-O2d)Cb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {8,S} 2 Cd u0 {1,S} {5,D} @@ -33352,7 +33352,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cdd-O2d)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -33361,7 +33361,7 @@ entry( index = 1478, label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cdd-Cd)Cb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {8,S} 2 Cd u0 {1,S} {5,D} @@ -33377,7 +33377,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)Cb', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -33386,7 +33386,7 @@ entry( index = 1479, label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {8,S} 2 Cd u0 {1,S} {5,D} @@ -33402,7 +33402,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)Cb', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -33411,7 +33411,7 @@ entry( index = 1480, label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-S2d)Cb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {8,S} 2 Cd u0 {1,S} {5,D} @@ -33427,7 +33427,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -33436,7 +33436,7 @@ entry( index = 1481, label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-Cd)Cb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {8,S} 2 Cd u0 {1,S} {5,D} @@ -33452,7 +33452,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -33461,7 +33461,7 @@ entry( index = 1482, label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {8,S} 2 Cd u0 {1,S} {5,D} @@ -33477,7 +33477,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -33486,7 +33486,7 @@ entry( index = 1483, label = "Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {8,S} 2 Cd u0 {1,S} {5,D} @@ -33502,7 +33502,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Cb', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -33511,7 +33511,7 @@ entry( index = 1484, label = "Cs-CtCtCdsCds", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} @@ -33521,7 +33521,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)CtCt', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -33530,7 +33530,7 @@ entry( index = 1485, label = "Cs-(Cds-O2d)(Cds-O2d)CtCt", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} @@ -33542,7 +33542,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cds)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -33551,7 +33551,7 @@ entry( index = 1486, label = "Cs-(Cds-O2d)(Cds-Cd)CtCt", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} @@ -33563,7 +33563,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)CtCt', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -33572,7 +33572,7 @@ entry( index = 1487, label = "Cs-(Cds-O2d)(Cds-Cds)CtCt", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} @@ -33584,7 +33584,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -33593,7 +33593,7 @@ entry( index = 1488, label = "Cs-(Cds-O2d)(Cds-Cdd)CtCt", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} @@ -33605,7 +33605,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cdd-Cd)CtCt', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -33614,7 +33614,7 @@ entry( index = 1489, label = "Cs-(Cds-O2d)(Cds-Cdd-O2d)CtCt", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -33627,7 +33627,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -33636,7 +33636,7 @@ entry( index = 1490, label = "Cs-(Cds-O2d)(Cds-Cdd-Cd)CtCt", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -33649,7 +33649,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)CtCt', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -33658,7 +33658,7 @@ entry( index = 1491, label = "Cs-(Cds-Cd)(Cds-Cd)CtCt", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -33670,7 +33670,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)CtCt', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -33679,7 +33679,7 @@ entry( index = 1492, label = "Cs-(Cds-Cds)(Cds-Cds)CtCt", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -33696,7 +33696,7 @@ S298 = (-34.5,'cal/(mol*K)','+|-',0.13), ), shortDesc = """Cs-CtCtCdCd BOZZELLI =3D Cs/Cs/Cd/Ct2 + (Cs/Cs3/Cd - Cs/Cs4)""", - longDesc = + longDesc = """ """, @@ -33705,7 +33705,7 @@ entry( index = 1493, label = "Cs-(Cds-Cdd)(Cds-Cds)CtCt", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -33717,7 +33717,7 @@ """, thermo = 'Cs-(Cds-Cdd-Cd)(Cds-Cds)CtCt', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -33726,7 +33726,7 @@ entry( index = 1494, label = "Cs-(Cds-Cdd-O2d)(Cds-Cds)CtCt", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -33739,7 +33739,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -33748,7 +33748,7 @@ entry( index = 1495, label = "Cs-(Cds-Cdd-S2d)(Cds-Cds)CtCt", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -33761,7 +33761,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -33770,7 +33770,7 @@ entry( index = 1496, label = "Cs-(Cds-Cdd-Cd)(Cds-Cds)CtCt", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -33783,7 +33783,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)CtCt', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -33792,7 +33792,7 @@ entry( index = 1497, label = "Cs-(Cds-Cdd)(Cds-Cdd)CtCt", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -33804,7 +33804,7 @@ """, thermo = 'Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CtCt', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -33813,7 +33813,7 @@ entry( index = 1498, label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)CtCt", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -33827,7 +33827,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -33836,7 +33836,7 @@ entry( index = 1499, label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-Cd)CtCt", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -33850,7 +33850,7 @@ """, thermo = 'Cs-(Cds-Cdd-O2d)(Cds-Cds)CtCt', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -33859,7 +33859,7 @@ entry( index = 1500, label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)CtCt", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -33873,7 +33873,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -33882,7 +33882,7 @@ entry( index = 1501, label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)CtCt", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -33896,7 +33896,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -33905,7 +33905,7 @@ entry( index = 1502, label = "Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CtCt", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -33919,7 +33919,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)CtCt', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -33928,7 +33928,7 @@ entry( index = 1503, label = "Cs-CbCtCdsCds", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -33938,7 +33938,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)CbCt', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -33947,7 +33947,7 @@ entry( index = 1504, label = "Cs-(Cds-O2d)(Cds-O2d)CbCt", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} @@ -33959,7 +33959,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cds)Ct', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -33968,7 +33968,7 @@ entry( index = 1505, label = "Cs-(Cds-O2d)(Cds-Cd)CbCt", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} @@ -33980,7 +33980,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)CbCt', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -33989,7 +33989,7 @@ entry( index = 1506, label = "Cs-(Cds-O2d)(Cds-Cds)CbCt", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} @@ -34001,7 +34001,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)Ct', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -34010,7 +34010,7 @@ entry( index = 1507, label = "Cs-(Cds-O2d)(Cds-Cdd)CbCt", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} @@ -34022,7 +34022,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cdd-Cd)CbCt', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -34031,7 +34031,7 @@ entry( index = 1508, label = "Cs-(Cds-O2d)(Cds-Cdd-O2d)CbCt", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -34044,7 +34044,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cds)Ct', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -34053,7 +34053,7 @@ entry( index = 1509, label = "Cs-(Cds-O2d)(Cds-Cdd-Cd)CbCt", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -34066,7 +34066,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)CbCt', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -34075,7 +34075,7 @@ entry( index = 1510, label = "Cs-(Cds-Cd)(Cds-Cd)CbCt", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -34087,7 +34087,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)CbCt', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -34096,7 +34096,7 @@ entry( index = 1511, label = "Cs-(Cds-Cds)(Cds-Cds)CbCt", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -34113,7 +34113,7 @@ S298 = (-34.5,'cal/(mol*K)','+|-',0.13), ), shortDesc = """Cs-CbCtCdCd BOZZELLI =3D Cs/Cs/Cb/Cd2 + (Cs/Cs3/Ct - Cs/Cs4)""", - longDesc = + longDesc = """ """, @@ -34122,7 +34122,7 @@ entry( index = 1512, label = "Cs-(Cds-Cdd)(Cds-Cds)CbCt", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -34134,7 +34134,7 @@ """, thermo = 'Cs-(Cds-Cdd-Cd)(Cds-Cds)CbCt', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -34143,7 +34143,7 @@ entry( index = 1513, label = "Cs-(Cds-Cdd-O2d)(Cds-Cds)CbCt", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -34156,7 +34156,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)Ct', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -34165,7 +34165,7 @@ entry( index = 1514, label = "Cs-(Cds-Cdd-S2d)(Cds-Cds)CbCt", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -34178,7 +34178,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -34187,7 +34187,7 @@ entry( index = 1515, label = "Cs-(Cds-Cdd-Cd)(Cds-Cds)CbCt", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -34200,7 +34200,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)CbCt', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -34209,7 +34209,7 @@ entry( index = 1516, label = "Cs-(Cds-Cdd)(Cds-Cdd)CbCt", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -34221,7 +34221,7 @@ """, thermo = 'Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CbCt', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -34230,7 +34230,7 @@ entry( index = 1517, label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)CbCt", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -34244,7 +34244,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)Ct', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -34253,7 +34253,7 @@ entry( index = 1518, label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-Cd)CbCt", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -34267,7 +34267,7 @@ """, thermo = 'Cs-(Cds-Cdd-O2d)(Cds-Cds)CbCt', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -34276,7 +34276,7 @@ entry( index = 1519, label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)CbCt", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -34290,7 +34290,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -34299,7 +34299,7 @@ entry( index = 1520, label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)CbCt", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -34313,7 +34313,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -34322,7 +34322,7 @@ entry( index = 1521, label = "Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CbCt", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -34336,7 +34336,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)CbCt', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -34345,7 +34345,7 @@ entry( index = 1522, label = "Cs-CbCbCdsCds", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -34355,7 +34355,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)CbCb', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -34364,7 +34364,7 @@ entry( index = 1523, label = "Cs-(Cds-O2d)(Cds-O2d)CbCb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} @@ -34376,7 +34376,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cds)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -34385,7 +34385,7 @@ entry( index = 1524, label = "Cs-(Cds-O2d)(Cds-Cd)CbCb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} @@ -34397,7 +34397,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)CbCb', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -34406,7 +34406,7 @@ entry( index = 1525, label = "Cs-(Cds-O2d)(Cds-Cds)CbCb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} @@ -34418,7 +34418,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -34427,7 +34427,7 @@ entry( index = 1526, label = "Cs-(Cds-O2d)(Cds-Cdd)CbCb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} @@ -34439,7 +34439,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cdd-Cd)CbCb', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -34448,7 +34448,7 @@ entry( index = 1527, label = "Cs-(Cds-O2d)(Cds-Cdd-O2d)CbCb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -34461,7 +34461,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -34470,7 +34470,7 @@ entry( index = 1528, label = "Cs-(Cds-O2d)(Cds-Cdd-Cd)CbCb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -34483,7 +34483,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)CbCb', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -34492,7 +34492,7 @@ entry( index = 1529, label = "Cs-(Cds-Cd)(Cds-Cd)CbCb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -34504,7 +34504,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)CbCb', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -34513,7 +34513,7 @@ entry( index = 1530, label = "Cs-(Cds-Cds)(Cds-Cds)CbCb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -34530,7 +34530,7 @@ S298 = (-34.5,'cal/(mol*K)','+|-',0.13), ), shortDesc = """Cs-CbCbCdCd BOZZELLI =3D Cs/Cs/Cb2/Cd + (Cs/Cs3/Cd - Cs/Cs4)""", - longDesc = + longDesc = """ """, @@ -34539,7 +34539,7 @@ entry( index = 1531, label = "Cs-(Cds-Cdd)(Cds-Cds)CbCb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -34551,7 +34551,7 @@ """, thermo = 'Cs-(Cds-Cdd-Cd)(Cds-Cds)CbCb', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -34560,7 +34560,7 @@ entry( index = 1532, label = "Cs-(Cds-Cdd-O2d)(Cds-Cds)CbCb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -34573,7 +34573,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -34582,7 +34582,7 @@ entry( index = 1533, label = "Cs-(Cds-Cdd-S2d)(Cds-Cds)CbCb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -34595,7 +34595,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -34604,7 +34604,7 @@ entry( index = 1534, label = "Cs-(Cds-Cdd-Cd)(Cds-Cds)CbCb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -34617,7 +34617,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)CbCb', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -34626,7 +34626,7 @@ entry( index = 1535, label = "Cs-(Cds-Cdd)(Cds-Cdd)CbCb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -34638,7 +34638,7 @@ """, thermo = 'Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CbCb', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -34647,7 +34647,7 @@ entry( index = 1536, label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)CbCb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -34661,7 +34661,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -34670,7 +34670,7 @@ entry( index = 1537, label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-Cd)CbCb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -34684,7 +34684,7 @@ """, thermo = 'Cs-(Cds-Cdd-O2d)(Cds-Cds)CbCb', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -34693,7 +34693,7 @@ entry( index = 1538, label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)CbCb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -34707,7 +34707,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -34716,7 +34716,7 @@ entry( index = 1539, label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)CbCb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -34730,7 +34730,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -34739,7 +34739,7 @@ entry( index = 1540, label = "Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CbCb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -34753,7 +34753,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)CbCb', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -34762,7 +34762,7 @@ entry( index = 1541, label = "Cs-CtCtCtCds", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} @@ -34772,7 +34772,7 @@ """, thermo = 'Cs-(Cds-Cds)CtCtCt', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -34781,7 +34781,7 @@ entry( index = 1542, label = "Cs-(Cds-O2d)CtCtCt", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} @@ -34792,7 +34792,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -34801,7 +34801,7 @@ entry( index = 1543, label = "Cs-(Cds-Cd)CtCtCt", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -34812,7 +34812,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -34821,7 +34821,7 @@ entry( index = 1544, label = "Cs-(Cds-Cds)CtCtCt", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -34832,7 +34832,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -34841,7 +34841,7 @@ entry( index = 1545, label = "Cs-(Cds-Cdd)CtCtCt", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -34852,7 +34852,7 @@ """, thermo = 'Cs-(Cds-Cdd-Cd)CtCtCt', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -34861,7 +34861,7 @@ entry( index = 1546, label = "Cs-(Cds-Cdd-O2d)CtCtCt", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -34873,7 +34873,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -34882,7 +34882,7 @@ entry( index = 1547, label = "Cs-(Cds-Cdd-S2d)CtCtCt", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -34894,7 +34894,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -34903,7 +34903,7 @@ entry( index = 1548, label = "Cs-(Cds-Cdd-Cd)CtCtCt", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -34915,7 +34915,7 @@ """, thermo = 'Cs-(Cds-Cds)CtCtCt', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -34924,7 +34924,7 @@ entry( index = 1549, label = "Cs-CbCtCtCds", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -34934,7 +34934,7 @@ """, thermo = 'Cs-(Cds-Cds)CbCtCt', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -34943,7 +34943,7 @@ entry( index = 1550, label = "Cs-(Cds-O2d)CbCtCt", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} @@ -34954,7 +34954,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)CtCt', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -34963,7 +34963,7 @@ entry( index = 1551, label = "Cs-(Cds-Cd)CbCtCt", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -34974,7 +34974,7 @@ """, thermo = 'Cs-(Cds-Cds)CbCtCt', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -34983,7 +34983,7 @@ entry( index = 1552, label = "Cs-(Cds-Cds)CbCtCt", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -34994,7 +34994,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)CtCt', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -35003,7 +35003,7 @@ entry( index = 1553, label = "Cs-(Cds-Cdd)CbCtCt", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -35014,7 +35014,7 @@ """, thermo = 'Cs-(Cds-Cdd-Cd)CbCtCt', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -35023,7 +35023,7 @@ entry( index = 1554, label = "Cs-(Cds-Cdd-O2d)CbCtCt", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -35035,7 +35035,7 @@ """, thermo = 'Cs-(Cds-Cdd-O2d)(Cds-Cds)CtCt', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -35044,7 +35044,7 @@ entry( index = 1555, label = "Cs-(Cds-Cdd-S2d)CbCtCt", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -35056,7 +35056,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -35065,7 +35065,7 @@ entry( index = 1556, label = "Cs-(Cds-Cdd-Cd)CbCtCt", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -35077,7 +35077,7 @@ """, thermo = 'Cs-(Cds-Cds)CbCtCt', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -35086,7 +35086,7 @@ entry( index = 1557, label = "Cs-CbCbCtCds", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -35096,7 +35096,7 @@ """, thermo = 'Cs-(Cds-Cds)CbCbCt', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -35105,7 +35105,7 @@ entry( index = 1558, label = "Cs-(Cds-O2d)CbCbCt", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} @@ -35116,7 +35116,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)Ct', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -35125,7 +35125,7 @@ entry( index = 1559, label = "Cs-(Cds-Cd)CbCbCt", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -35136,7 +35136,7 @@ """, thermo = 'Cs-(Cds-Cds)CbCbCt', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -35145,7 +35145,7 @@ entry( index = 1560, label = "Cs-(Cds-Cds)CbCbCt", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -35156,7 +35156,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Ct', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -35165,7 +35165,7 @@ entry( index = 1561, label = "Cs-(Cds-Cdd)CbCbCt", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -35176,7 +35176,7 @@ """, thermo = 'Cs-(Cds-Cdd-Cd)CbCbCt', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -35185,7 +35185,7 @@ entry( index = 1562, label = "Cs-(Cds-Cdd-O2d)CbCbCt", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -35197,7 +35197,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)Ct', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -35206,7 +35206,7 @@ entry( index = 1563, label = "Cs-(Cds-Cdd-S2d)CbCbCt", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -35218,7 +35218,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -35227,7 +35227,7 @@ entry( index = 1564, label = "Cs-(Cds-Cdd-Cd)CbCbCt", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -35239,7 +35239,7 @@ """, thermo = 'Cs-(Cds-Cds)CbCbCt', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -35248,7 +35248,7 @@ entry( index = 1565, label = "Cs-CbCbCbCds", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -35258,7 +35258,7 @@ """, thermo = 'Cs-(Cds-Cds)CbCbCb', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -35267,7 +35267,7 @@ entry( index = 1566, label = "Cs-(Cds-O2d)CbCbCb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} @@ -35278,7 +35278,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -35287,7 +35287,7 @@ entry( index = 1567, label = "Cs-(Cds-Cd)CbCbCb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -35298,7 +35298,7 @@ """, thermo = 'Cs-(Cds-Cds)CbCbCb', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -35307,7 +35307,7 @@ entry( index = 1568, label = "Cs-(Cds-Cds)CbCbCb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -35318,7 +35318,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -35327,7 +35327,7 @@ entry( index = 1569, label = "Cs-(Cds-Cdd)CbCbCb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -35338,7 +35338,7 @@ """, thermo = 'Cs-(Cds-Cdd-Cd)CbCbCb', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -35347,7 +35347,7 @@ entry( index = 1570, label = "Cs-(Cds-Cdd-O2d)CbCbCb", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -35359,7 +35359,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -35368,7 +35368,7 @@ entry( index = 1571, label = "Cs-(Cds-Cdd-S2d)CbCbCb", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -35380,7 +35380,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -35389,7 +35389,7 @@ entry( index = 1572, label = "Cs-(Cds-Cdd-Cd)CbCbCb", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -35401,7 +35401,7 @@ """, thermo = 'Cs-(Cds-Cds)CbCbCb', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -35410,7 +35410,7 @@ entry( index = 1573, label = "Cs-CtCtCtCt", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} @@ -35420,7 +35420,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -35429,7 +35429,7 @@ entry( index = 1574, label = "Cs-CbCtCtCt", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -35439,7 +35439,7 @@ """, thermo = 'Cs-(Cds-Cds)CtCtCt', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -35448,7 +35448,7 @@ entry( index = 1575, label = "Cs-CbCbCtCt", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -35458,7 +35458,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)CtCt', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -35467,7 +35467,7 @@ entry( index = 1576, label = "Cs-CbCbCbCt", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -35477,7 +35477,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Ct', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -35486,7 +35486,7 @@ entry( index = 1577, label = "Cs-CbCbCbCb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -35496,7 +35496,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -35505,7 +35505,7 @@ entry( index = 1578, label = "Cs-C=SCbCtCt", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} @@ -35516,7 +35516,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -35525,7 +35525,7 @@ entry( index = 1579, label = "Cs-C=S(Cds-Cd)(Cds-Cd)(Cds-Cd)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {9,D} @@ -35539,7 +35539,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -35548,7 +35548,7 @@ entry( index = 1580, label = "Cs-C=S(Cds-Cds)(Cds-Cds)(Cds-Cdd)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {9,D} @@ -35562,7 +35562,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -35571,7 +35571,7 @@ entry( index = 1581, label = "Cs-C=S(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -35586,7 +35586,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -35595,7 +35595,7 @@ entry( index = 1582, label = "Cs-C=S(Cds-Cds)(Cds-Cds)(Cds-Cdd-S2d)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -35610,7 +35610,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -35619,7 +35619,7 @@ entry( index = 1583, label = "Cs-C=S(Cds-Cdd)(Cds-Cdd)(Cds-Cdd)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {9,D} @@ -35633,7 +35633,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -35642,7 +35642,7 @@ entry( index = 1584, label = "Cs-C=S(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -35659,7 +35659,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -35668,7 +35668,7 @@ entry( index = 1585, label = "Cs-C=S(Cds-Cdd-S2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -35685,7 +35685,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -35694,7 +35694,7 @@ entry( index = 1586, label = "Cs-C=S(Cds-Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-S2d)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -35711,7 +35711,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -35720,7 +35720,7 @@ entry( index = 1587, label = "Cs-C=S(Cds-Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-Cd)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -35737,7 +35737,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -35746,7 +35746,7 @@ entry( index = 1588, label = "Cs-C=S(Cds-Cds)(Cds-Cds)(Cds-Cds)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {9,D} @@ -35760,7 +35760,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -35769,7 +35769,7 @@ entry( index = 1589, label = "Cs-C=S(Cds-Cds)(Cds-Cdd)(Cds-Cdd)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {9,D} @@ -35783,7 +35783,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -35792,7 +35792,7 @@ entry( index = 1590, label = "Cs-C=S(Cds-Cds)(Cds-Cdd-S2d)(Cds-Cdd-S2d)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -35808,7 +35808,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -35817,7 +35817,7 @@ entry( index = 1591, label = "Cs-C=S(Cds-Cds)(Cds-Cdd-S2d)(Cds-Cdd-Cd)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -35833,7 +35833,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -35842,7 +35842,7 @@ entry( index = 1592, label = "Cs-C=S(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -35858,7 +35858,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -35867,7 +35867,7 @@ entry( index = 1593, label = "Cs-C=S(Cds-Cd)CtCt", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} @@ -35879,7 +35879,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -35888,7 +35888,7 @@ entry( index = 1594, label = "Cs-C=S(Cds-Cds)CtCt", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} @@ -35900,7 +35900,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -35909,7 +35909,7 @@ entry( index = 1595, label = "Cs-C=S(Cds-Cdd)CtCt", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} @@ -35921,7 +35921,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -35930,7 +35930,7 @@ entry( index = 1596, label = "Cs-C=S(Cds-Cdd-S2d)CtCt", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -35943,7 +35943,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -35952,7 +35952,7 @@ entry( index = 1597, label = "Cs-C=S(Cds-Cdd-Cd)CtCt", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -35965,7 +35965,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -35974,7 +35974,7 @@ entry( index = 1598, label = "Cs-C=S(Cds-Cd)CtCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} @@ -35986,7 +35986,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -35995,7 +35995,7 @@ entry( index = 1599, label = "Cs-C=S(Cds-Cds)CtCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} @@ -36007,7 +36007,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -36016,7 +36016,7 @@ entry( index = 1600, label = "Cs-C=S(Cds-Cdd)CtCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} @@ -36028,7 +36028,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -36037,7 +36037,7 @@ entry( index = 1601, label = "Cs-C=S(Cds-Cdd-S2d)CtCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -36050,7 +36050,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -36059,7 +36059,7 @@ entry( index = 1602, label = "Cs-C=S(Cds-Cdd-Cd)CtCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -36072,7 +36072,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -36081,7 +36081,7 @@ entry( index = 1603, label = "Cs-C=SCbCbCt", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} @@ -36092,7 +36092,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -36101,7 +36101,7 @@ entry( index = 1604, label = "Cs-C=SCbCsCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} @@ -36112,7 +36112,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -36121,7 +36121,7 @@ entry( index = 1605, label = "Cs-C=SCbCbCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} @@ -36132,7 +36132,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -36141,7 +36141,7 @@ entry( index = 1606, label = "Cs-C=SCtCtCt", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} @@ -36152,7 +36152,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -36161,7 +36161,7 @@ entry( index = 1607, label = "Cs-C=S(Cds-Cd)(Cds-Cd)Cs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {8,D} @@ -36174,7 +36174,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -36183,7 +36183,7 @@ entry( index = 1608, label = "Cs-C=S(Cds-Cdd)(Cds-Cdd)Cs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {8,D} @@ -36196,7 +36196,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -36205,7 +36205,7 @@ entry( index = 1609, label = "Cs-C=S(Cds-Cdd-S2d)(Cds-Cdd-Cd)Cs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} 2 Cd u0 {1,S} {5,D} @@ -36220,7 +36220,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -36229,7 +36229,7 @@ entry( index = 1610, label = "Cs-C=S(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} 2 Cd u0 {1,S} {5,D} @@ -36244,7 +36244,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -36253,7 +36253,7 @@ entry( index = 1611, label = "Cs-C=S(Cds-Cdd-S2d)(Cds-Cdd-S2d)Cs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} 2 Cd u0 {1,S} {5,D} @@ -36268,7 +36268,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -36277,7 +36277,7 @@ entry( index = 1612, label = "Cs-C=S(Cds-Cds)(Cds-Cds)Cs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {8,D} @@ -36290,7 +36290,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -36299,7 +36299,7 @@ entry( index = 1613, label = "Cs-C=S(Cds-Cdd)(Cds-Cds)Cs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {8,D} @@ -36312,7 +36312,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -36321,7 +36321,7 @@ entry( index = 1614, label = "Cs-C=S(Cds-Cdd-S2d)(Cds-Cds)Cs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} 2 Cd u0 {1,S} {5,D} @@ -36335,7 +36335,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -36344,7 +36344,7 @@ entry( index = 1615, label = "Cs-C=S(Cds-Cdd-Cd)(Cds-Cds)Cs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} 2 Cd u0 {1,S} {5,D} @@ -36358,7 +36358,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -36367,7 +36367,7 @@ entry( index = 1616, label = "Cs-C=SC=SCtCt", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} @@ -36379,7 +36379,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -36388,7 +36388,7 @@ entry( index = 1617, label = "Cs-C=SCsCsCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} @@ -36404,7 +36404,7 @@ S298 = (-33.21,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -36413,7 +36413,7 @@ entry( index = 1618, label = "Cs-C=SCtCtCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} @@ -36424,7 +36424,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -36433,7 +36433,7 @@ entry( index = 1619, label = "Cs-C=SC=SC=SCt", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} @@ -36446,7 +36446,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -36455,7 +36455,7 @@ entry( index = 1620, label = "Cs-C=SC=SC=SCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} @@ -36468,7 +36468,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -36477,7 +36477,7 @@ entry( index = 1621, label = "Cs-C=SC=SC=SC=S", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} @@ -36491,7 +36491,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -36500,7 +36500,7 @@ entry( index = 1622, label = "Cs-C=SCtCsCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} @@ -36511,7 +36511,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -36520,7 +36520,7 @@ entry( index = 1623, label = "Cs-C=SC=SC=SCb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} @@ -36533,7 +36533,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -36542,7 +36542,7 @@ entry( index = 1624, label = "Cs-C=SC=SC=S(Cds-Cd)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} @@ -36556,7 +36556,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -36565,7 +36565,7 @@ entry( index = 1625, label = "Cs-C=SC=SC=S(Cds-Cdd)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} @@ -36579,7 +36579,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -36588,7 +36588,7 @@ entry( index = 1626, label = "Cs-C=SC=SC=S(Cds-Cdd-Cd)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -36603,7 +36603,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -36612,7 +36612,7 @@ entry( index = 1627, label = "Cs-C=SC=SC=S(Cds-Cdd-S2d)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -36627,7 +36627,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -36636,7 +36636,7 @@ entry( index = 1628, label = "Cs-C=SC=SC=S(Cds-Cds)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} @@ -36650,7 +36650,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -36659,7 +36659,7 @@ entry( index = 1629, label = "Cs-C=S(Cds-Cd)(Cds-Cd)Ct", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {8,D} @@ -36672,7 +36672,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -36681,7 +36681,7 @@ entry( index = 1630, label = "Cs-C=S(Cds-Cdd)(Cds-Cdd)Ct", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {8,D} @@ -36694,7 +36694,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -36703,7 +36703,7 @@ entry( index = 1631, label = "Cs-C=S(Cds-Cdd-Cd)(Cds-Cdd-Cd)Ct", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} 2 Cd u0 {1,S} {5,D} @@ -36718,7 +36718,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -36727,7 +36727,7 @@ entry( index = 1632, label = "Cs-C=S(Cds-Cdd-S2d)(Cds-Cdd-S2d)Ct", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} 2 Cd u0 {1,S} {5,D} @@ -36742,7 +36742,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -36751,7 +36751,7 @@ entry( index = 1633, label = "Cs-C=S(Cds-Cdd-S2d)(Cds-Cdd-Cd)Ct", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} 2 Cd u0 {1,S} {5,D} @@ -36766,7 +36766,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -36775,7 +36775,7 @@ entry( index = 1634, label = "Cs-C=S(Cds-Cds)(Cds-Cds)Ct", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {8,D} @@ -36788,7 +36788,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -36797,7 +36797,7 @@ entry( index = 1635, label = "Cs-C=S(Cds-Cdd)(Cds-Cds)Ct", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {8,D} @@ -36810,7 +36810,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -36819,7 +36819,7 @@ entry( index = 1636, label = "Cs-C=S(Cds-Cdd-Cd)(Cds-Cds)Ct", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} 2 Cd u0 {1,S} {5,D} @@ -36833,7 +36833,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -36842,7 +36842,7 @@ entry( index = 1637, label = "Cs-C=S(Cds-Cdd-S2d)(Cds-Cds)Ct", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} 2 Cd u0 {1,S} {5,D} @@ -36856,7 +36856,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -36865,7 +36865,7 @@ entry( index = 1638, label = "Cs-C=SC=SCtCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} @@ -36877,7 +36877,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -36886,7 +36886,7 @@ entry( index = 1639, label = "Cs-C=SC=SCbCb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} @@ -36898,7 +36898,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -36907,7 +36907,7 @@ entry( index = 1640, label = "Cs-C=S(Cds-Cd)CsCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} @@ -36919,7 +36919,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -36928,7 +36928,7 @@ entry( index = 1641, label = "Cs-C=S(Cds-Cds)CsCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} @@ -36940,7 +36940,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -36949,7 +36949,7 @@ entry( index = 1642, label = "Cs-C=S(Cds-Cdd)CsCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} @@ -36961,7 +36961,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -36970,7 +36970,7 @@ entry( index = 1643, label = "Cs-C=S(Cds-Cdd-Cd)CsCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -36983,7 +36983,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -36992,7 +36992,7 @@ entry( index = 1644, label = "Cs-C=S(Cds-Cdd-S2d)CsCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -37005,7 +37005,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -37014,7 +37014,7 @@ entry( index = 1645, label = "Cs-C=SC=SCbCt", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} @@ -37026,7 +37026,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -37035,7 +37035,7 @@ entry( index = 1646, label = "Cs-C=S(Cds-Cd)CbCt", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} @@ -37047,7 +37047,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -37056,7 +37056,7 @@ entry( index = 1647, label = "Cs-C=S(Cds-Cds)CbCt", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} @@ -37068,7 +37068,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -37077,7 +37077,7 @@ entry( index = 1648, label = "Cs-C=S(Cds-Cdd)CbCt", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} @@ -37089,7 +37089,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -37098,7 +37098,7 @@ entry( index = 1649, label = "Cs-C=S(Cds-Cdd-S2d)CbCt", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -37111,7 +37111,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -37120,7 +37120,7 @@ entry( index = 1650, label = "Cs-C=S(Cds-Cdd-Cd)CbCt", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -37133,7 +37133,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -37142,7 +37142,7 @@ entry( index = 1651, label = "Cs-C=SC=SCsCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} @@ -37154,7 +37154,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -37163,7 +37163,7 @@ entry( index = 1652, label = "Cs-C=S(Cds-Cd)CbCb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} @@ -37175,7 +37175,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -37184,7 +37184,7 @@ entry( index = 1653, label = "Cs-C=S(Cds-Cds)CbCb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} @@ -37196,7 +37196,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -37205,7 +37205,7 @@ entry( index = 1654, label = "Cs-C=S(Cds-Cdd)CbCb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} @@ -37217,7 +37217,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -37226,7 +37226,7 @@ entry( index = 1655, label = "Cs-C=S(Cds-Cdd-S2d)CbCb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -37239,7 +37239,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -37248,7 +37248,7 @@ entry( index = 1656, label = "Cs-C=S(Cds-Cdd-Cd)CbCb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -37261,7 +37261,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -37270,7 +37270,7 @@ entry( index = 1657, label = "Cs-C=SC=S(Cds-Cd)Ct", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} @@ -37283,7 +37283,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -37292,7 +37292,7 @@ entry( index = 1658, label = "Cs-C=SC=S(Cds-Cds)Ct", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} @@ -37305,7 +37305,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -37314,7 +37314,7 @@ entry( index = 1659, label = "Cs-C=SC=S(Cds-Cdd)Ct", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} @@ -37327,7 +37327,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -37336,7 +37336,7 @@ entry( index = 1660, label = "Cs-C=SC=S(Cds-Cdd-Cd)Ct", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} 2 Cd u0 {1,S} {5,D} @@ -37350,7 +37350,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -37359,7 +37359,7 @@ entry( index = 1661, label = "Cs-C=SC=S(Cds-Cdd-S2d)Ct", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} 2 Cd u0 {1,S} {5,D} @@ -37373,7 +37373,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -37382,7 +37382,7 @@ entry( index = 1662, label = "Cs-C=SC=S(Cds-Cd)Cs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} @@ -37395,7 +37395,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -37404,7 +37404,7 @@ entry( index = 1663, label = "Cs-C=SC=S(Cds-Cds)Cs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} @@ -37417,7 +37417,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -37426,7 +37426,7 @@ entry( index = 1664, label = "Cs-C=SC=S(Cds-Cdd)Cs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} @@ -37439,7 +37439,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -37448,7 +37448,7 @@ entry( index = 1665, label = "Cs-C=SC=S(Cds-Cdd-S2d)Cs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} 2 Cd u0 {1,S} {5,D} @@ -37462,7 +37462,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -37471,7 +37471,7 @@ entry( index = 1666, label = "Cs-C=SC=S(Cds-Cdd-Cd)Cs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} 2 Cd u0 {1,S} {5,D} @@ -37485,7 +37485,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -37494,7 +37494,7 @@ entry( index = 1667, label = "Cs-C=SC=S(Cds-Cd)(Cds-Cd)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {8,D} @@ -37508,7 +37508,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -37517,7 +37517,7 @@ entry( index = 1668, label = "Cs-C=SC=S(Cds-Cdd)(Cds-Cds)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {8,D} @@ -37531,7 +37531,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -37540,7 +37540,7 @@ entry( index = 1669, label = "Cs-C=SC=S(Cds-Cdd-S2d)(Cds-Cds)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -37555,7 +37555,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -37564,7 +37564,7 @@ entry( index = 1670, label = "Cs-C=SC=S(Cds-Cdd-Cd)(Cds-Cds)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -37579,7 +37579,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -37588,7 +37588,7 @@ entry( index = 1671, label = "Cs-C=SC=S(Cds-Cdd)(Cds-Cdd)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {8,D} @@ -37602,7 +37602,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -37611,7 +37611,7 @@ entry( index = 1672, label = "Cs-C=SC=S(Cds-Cdd-S2d)(Cds-Cdd-S2d)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -37627,7 +37627,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -37636,7 +37636,7 @@ entry( index = 1673, label = "Cs-C=SC=S(Cds-Cdd-S2d)(Cds-Cdd-Cd)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -37652,7 +37652,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -37661,7 +37661,7 @@ entry( index = 1674, label = "Cs-C=SC=S(Cds-Cdd-Cd)(Cds-Cdd-Cd)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -37677,7 +37677,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -37686,7 +37686,7 @@ entry( index = 1675, label = "Cs-C=SC=S(Cds-Cds)(Cds-Cds)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {8,D} @@ -37700,7 +37700,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -37709,7 +37709,7 @@ entry( index = 1676, label = "Cs-C=SC=S(Cds-Cd)Cb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} @@ -37722,7 +37722,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -37731,7 +37731,7 @@ entry( index = 1677, label = "Cs-C=SC=S(Cds-Cdd)Cb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} @@ -37744,7 +37744,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -37753,7 +37753,7 @@ entry( index = 1678, label = "Cs-C=SC=S(Cds-Cdd-S2d)Cb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} 2 Cd u0 {1,S} {5,D} @@ -37767,7 +37767,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -37776,7 +37776,7 @@ entry( index = 1679, label = "Cs-C=SC=S(Cds-Cdd-Cd)Cb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} 2 Cd u0 {1,S} {5,D} @@ -37790,7 +37790,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -37799,7 +37799,7 @@ entry( index = 1680, label = "Cs-C=SC=S(Cds-Cds)Cb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} @@ -37812,7 +37812,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -37821,7 +37821,7 @@ entry( index = 1681, label = "Cs-C=SCbCtCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} @@ -37832,7 +37832,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -37841,7 +37841,7 @@ entry( index = 1682, label = "Cs-C=S(Cds-Cd)CbCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} @@ -37853,7 +37853,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -37862,7 +37862,7 @@ entry( index = 1683, label = "Cs-C=S(Cds-Cds)CbCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} @@ -37874,7 +37874,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -37883,7 +37883,7 @@ entry( index = 1684, label = "Cs-C=S(Cds-Cdd)CbCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} @@ -37895,7 +37895,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -37904,7 +37904,7 @@ entry( index = 1685, label = "Cs-C=S(Cds-Cdd-S2d)CbCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -37917,7 +37917,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -37926,7 +37926,7 @@ entry( index = 1686, label = "Cs-C=S(Cds-Cdd-Cd)CbCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -37939,7 +37939,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -37948,7 +37948,7 @@ entry( index = 1687, label = "Cs-C=S(Cds-Cd)(Cds-Cd)Cb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {8,D} @@ -37961,7 +37961,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -37970,7 +37970,7 @@ entry( index = 1688, label = "Cs-C=S(Cds-Cdd)(Cds-Cdd)Cb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {8,D} @@ -37983,7 +37983,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -37992,7 +37992,7 @@ entry( index = 1689, label = "Cs-C=S(Cds-Cdd-S2d)(Cds-Cdd-Cd)Cb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} 2 Cd u0 {1,S} {5,D} @@ -38007,7 +38007,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -38016,7 +38016,7 @@ entry( index = 1690, label = "Cs-C=S(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} 2 Cd u0 {1,S} {5,D} @@ -38031,7 +38031,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -38040,7 +38040,7 @@ entry( index = 1691, label = "Cs-C=S(Cds-Cdd-S2d)(Cds-Cdd-S2d)Cb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} 2 Cd u0 {1,S} {5,D} @@ -38055,7 +38055,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -38064,7 +38064,7 @@ entry( index = 1692, label = "Cs-C=S(Cds-Cds)(Cds-Cds)Cb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {8,D} @@ -38077,7 +38077,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -38086,7 +38086,7 @@ entry( index = 1693, label = "Cs-C=S(Cds-Cdd)(Cds-Cds)Cb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {8,D} @@ -38099,7 +38099,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -38108,7 +38108,7 @@ entry( index = 1694, label = "Cs-C=S(Cds-Cdd-S2d)(Cds-Cds)Cb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} 2 Cd u0 {1,S} {5,D} @@ -38122,7 +38122,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -38131,7 +38131,7 @@ entry( index = 1695, label = "Cs-C=S(Cds-Cdd-Cd)(Cds-Cds)Cb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} 2 Cd u0 {1,S} {5,D} @@ -38145,7 +38145,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -38154,7 +38154,7 @@ entry( index = 1696, label = "Cs-C=SCbCbCb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} @@ -38165,7 +38165,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -38174,7 +38174,7 @@ entry( index = 1697, label = "Cs-C=SC=SCbCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} @@ -38186,7 +38186,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -38195,7 +38195,7 @@ entry( index = 1698, label = "Cs-CCCOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -38205,7 +38205,7 @@ """, thermo = 'Cs-CsCsCsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -38214,7 +38214,7 @@ entry( index = 1699, label = "Cs-CsCsCsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cs u0 {1,S} @@ -38229,7 +38229,7 @@ S298 = (-144.38,'J/(mol*K)','+|-',4.44), ), shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", - longDesc = + longDesc = """ Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, @@ -38240,7 +38240,7 @@ entry( index = 1700, label = "Cs-CdsCsCsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 [Cd,CO] u0 {1,S} @@ -38250,7 +38250,7 @@ """, thermo = 'Cs-(Cds-Cds)CsCsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -38259,7 +38259,7 @@ entry( index = 1701, label = "Cs-(Cds-O2d)CsCsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} @@ -38275,7 +38275,7 @@ S298 = (-148.7,'J/(mol*K)','+|-',6.02), ), shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", - longDesc = + longDesc = """ Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, @@ -38286,7 +38286,7 @@ entry( index = 1702, label = "Cs-(Cds-Cd)CsCsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -38302,7 +38302,7 @@ S298 = (-153.23,'J/(mol*K)','+|-',4.44), ), shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", - longDesc = + longDesc = """ Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, @@ -38313,7 +38313,7 @@ entry( index = 1703, label = "Cs-(Cds-Cds)CsCsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -38329,7 +38329,7 @@ S298 = (-32.56,'cal/(mol*K)','+|-',0.2), ), shortDesc = """Cs-OCdCsCs BOZZELLI C/C3/O - (C/C3/H - C/Cb/C2/H), Hf-1 !!!WARNING! Cp1500 value taken as Cp1000""", - longDesc = + longDesc = """ """, @@ -38338,7 +38338,7 @@ entry( index = 1704, label = "Cs-(Cds-Cdd)CsCsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -38349,7 +38349,7 @@ """, thermo = 'Cs-(Cds-Cdd-Cd)CsCsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -38358,7 +38358,7 @@ entry( index = 1705, label = "Cs-(Cds-Cdd-O2d)CsCsOs", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -38375,7 +38375,7 @@ S298 = (-36.5,'cal/(mol*K)','+|-',0.2), ), shortDesc = """{C/CCO/O/C2} RAMAN & GREEN JPCA 2002, 106, 7937-7949""", - longDesc = + longDesc = """ """, @@ -38384,7 +38384,7 @@ entry( index = 1706, label = "Cs-(Cds-Cdd-Cd)CsCsOs", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -38396,7 +38396,7 @@ """, thermo = 'Cs-(Cds-Cds)CsCsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -38405,7 +38405,7 @@ entry( index = 1707, label = "Cs-OsCtCsCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 O2s u0 {1,S} @@ -38415,7 +38415,7 @@ """, thermo = 'Cs-(Cds-Cds)CsCsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -38424,7 +38424,7 @@ entry( index = 1708, label = "Cs-CbCsCsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -38439,7 +38439,7 @@ S298 = (-32.56,'cal/(mol*K)','+|-',0.2), ), shortDesc = """Cs-OCbCsCs BOZZELLI C/C3/O - (C/C3/H - C/Cb/C2/H), Hf-1 !!!WARNING! Cp1500 value taken as Cp1000""", - longDesc = + longDesc = """ """, @@ -38448,7 +38448,7 @@ entry( index = 1709, label = "Cs-CdsCdsCsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 [Cd,CO] u0 {1,S} @@ -38458,7 +38458,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)CsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -38467,7 +38467,7 @@ entry( index = 1710, label = "Cs-(Cds-O2d)(Cds-O2d)CsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} @@ -38479,7 +38479,7 @@ """, thermo = 'Cs-CsCsCsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -38488,7 +38488,7 @@ entry( index = 1711, label = "Cs-(Cds-O2d)(Cds-Cd)CsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} @@ -38505,7 +38505,7 @@ S298 = (-158.3,'J/(mol*K)','+|-',5.02), ), shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", - longDesc = + longDesc = """ Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, @@ -38516,7 +38516,7 @@ entry( index = 1712, label = "Cs-(Cds-O2d)(Cds-Cds)CsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} @@ -38528,7 +38528,7 @@ """, thermo = 'Cs-(Cds-O2d)CsCsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -38537,7 +38537,7 @@ entry( index = 1713, label = "Cs-(Cds-O2d)(Cds-Cdd)CsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} @@ -38549,7 +38549,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cdd-Cd)CsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -38558,7 +38558,7 @@ entry( index = 1714, label = "Cs-(Cds-O2d)(Cds-Cdd-O2d)CsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -38571,7 +38571,7 @@ """, thermo = 'Cs-(Cds-Cdd-O2d)CsCsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -38580,7 +38580,7 @@ entry( index = 1715, label = "Cs-(Cds-O2d)(Cds-Cdd-Cd)CsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -38593,7 +38593,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)CsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -38602,7 +38602,7 @@ entry( index = 1716, label = "Cs-(Cds-Cd)(Cds-Cd)CsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -38614,7 +38614,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)CsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -38623,7 +38623,7 @@ entry( index = 1717, label = "Cs-(Cds-Cds)(Cds-Cds)CsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -38640,7 +38640,7 @@ S298 = (-34.34,'cal/(mol*K)','+|-',0.2), ), shortDesc = """Cs-OCdCdCs Hf jwb 697 S,Cp from C/Cd2/C2""", - longDesc = + longDesc = """ """, @@ -38649,7 +38649,7 @@ entry( index = 1718, label = "Cs-(Cds-Cdd)(Cds-Cds)CsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -38661,7 +38661,7 @@ """, thermo = 'Cs-(Cds-Cdd-Cd)(Cds-Cds)CsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -38670,7 +38670,7 @@ entry( index = 1719, label = "Cs-(Cds-Cdd-O2d)(Cds-Cds)CsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -38683,7 +38683,7 @@ """, thermo = 'Cs-(Cds-Cdd-O2d)CsCsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -38692,7 +38692,7 @@ entry( index = 1720, label = "Cs-(Cds-Cdd-Cd)(Cds-Cds)CsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -38705,7 +38705,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)CsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -38714,7 +38714,7 @@ entry( index = 1721, label = "Cs-(Cds-Cdd)(Cds-Cdd)CsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -38726,7 +38726,7 @@ """, thermo = 'Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -38735,7 +38735,7 @@ entry( index = 1722, label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)CsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -38749,7 +38749,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)CsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -38758,7 +38758,7 @@ entry( index = 1723, label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-Cd)CsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -38772,7 +38772,7 @@ """, thermo = 'Cs-(Cds-Cdd-O2d)(Cds-Cds)CsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -38781,7 +38781,7 @@ entry( index = 1724, label = "Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -38795,7 +38795,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)CsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -38804,7 +38804,7 @@ entry( index = 1725, label = "Cs-CtCdsCsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} @@ -38814,7 +38814,7 @@ """, thermo = 'Cs-(Cds-Cds)CtCsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -38823,7 +38823,7 @@ entry( index = 1726, label = "Cs-(Cds-O2d)CtCsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} @@ -38834,7 +38834,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)CsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -38843,7 +38843,7 @@ entry( index = 1727, label = "Cs-(Cds-Cd)CtCsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -38854,7 +38854,7 @@ """, thermo = 'Cs-(Cds-Cds)CtCsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -38863,7 +38863,7 @@ entry( index = 1728, label = "Cs-(Cds-Cds)CtCsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -38874,7 +38874,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)CsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -38883,7 +38883,7 @@ entry( index = 1729, label = "Cs-(Cds-Cdd)CtCsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -38894,7 +38894,7 @@ """, thermo = 'Cs-(Cds-Cdd-Cd)CtCsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -38903,7 +38903,7 @@ entry( index = 1730, label = "Cs-(Cds-Cdd-O2d)CtCsOs", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -38915,7 +38915,7 @@ """, thermo = 'Cs-(Cds-Cdd-O2d)(Cds-Cds)CsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -38924,7 +38924,7 @@ entry( index = 1731, label = "Cs-(Cds-Cdd-Cd)CtCsOs", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -38936,7 +38936,7 @@ """, thermo = 'Cs-(Cds-Cds)CtCsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -38945,7 +38945,7 @@ entry( index = 1732, label = "Cs-CbCdsCsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -38955,7 +38955,7 @@ """, thermo = 'Cs-(Cds-Cds)CbCsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -38964,7 +38964,7 @@ entry( index = 1733, label = "Cs-(Cds-O2d)CbCsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} @@ -38975,7 +38975,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)CsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -38984,7 +38984,7 @@ entry( index = 1734, label = "Cs-(Cds-Cd)CbCsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -38995,7 +38995,7 @@ """, thermo = 'Cs-(Cds-Cds)CbCsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -39004,7 +39004,7 @@ entry( index = 1735, label = "Cs-(Cds-Cds)CbCsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -39015,7 +39015,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)CsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -39024,7 +39024,7 @@ entry( index = 1736, label = "Cs-(Cds-Cdd)CbCsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -39035,7 +39035,7 @@ """, thermo = 'Cs-(Cds-Cdd-Cd)CbCsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -39044,7 +39044,7 @@ entry( index = 1737, label = "Cs-(Cds-Cdd-O2d)CbCsOs", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -39056,7 +39056,7 @@ """, thermo = 'Cs-(Cds-Cdd-O2d)(Cds-Cds)CsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -39065,7 +39065,7 @@ entry( index = 1738, label = "Cs-(Cds-Cdd-Cd)CbCsOs", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -39077,7 +39077,7 @@ """, thermo = 'Cs-(Cds-Cds)CbCsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -39086,7 +39086,7 @@ entry( index = 1739, label = "Cs-CtCtCsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} @@ -39096,7 +39096,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)CsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -39105,7 +39105,7 @@ entry( index = 1740, label = "Cs-CbCtCsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -39115,7 +39115,7 @@ """, thermo = 'Cs-(Cds-Cds)CtCsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -39124,7 +39124,7 @@ entry( index = 1741, label = "Cs-CbCbCsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -39134,7 +39134,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)CsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -39143,7 +39143,7 @@ entry( index = 1742, label = "Cs-CdsCdsCdsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 [Cd,CO] u0 {1,S} @@ -39153,7 +39153,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)O2s', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -39162,7 +39162,7 @@ entry( index = 1743, label = "Cs-(Cds-O2d)(Cds-O2d)(Cds-O2d)O2s", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} @@ -39175,7 +39175,7 @@ """, thermo = 'Cs-CsCsCsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -39184,7 +39184,7 @@ entry( index = 1744, label = "Cs-(Cds-O2d)(Cds-O2d)(Cds-Cd)O2s", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} @@ -39197,7 +39197,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cds)O2s', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -39206,7 +39206,7 @@ entry( index = 1745, label = "Cs-(Cds-O2d)(Cds-O2d)(Cds-Cds)O2s", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} @@ -39219,7 +39219,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-O2d)CsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -39228,7 +39228,7 @@ entry( index = 1746, label = "Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd)O2s", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} @@ -39241,7 +39241,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd-Cd)O2s', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -39250,7 +39250,7 @@ entry( index = 1747, label = "Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd-O2d)O2s", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} 2 Cd u0 {1,S} {5,D} @@ -39264,7 +39264,7 @@ """, thermo = 'Cs-(Cds-Cdd-O2d)CsCsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -39273,7 +39273,7 @@ entry( index = 1748, label = "Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd-Cd)O2s", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} 2 Cd u0 {1,S} {5,D} @@ -39287,7 +39287,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cds)O2s', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -39296,7 +39296,7 @@ entry( index = 1749, label = "Cs-(Cds-O2d)(Cds-Cd)(Cds-Cd)O2s", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {8,D} @@ -39314,7 +39314,7 @@ S298 = (-160.69,'J/(mol*K)','+|-',4.77), ), shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", - longDesc = + longDesc = """ Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, @@ -39325,7 +39325,7 @@ entry( index = 1750, label = "Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)O2s", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {8,D} @@ -39338,7 +39338,7 @@ """, thermo = 'Cs-(Cds-O2d)CsCsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -39347,7 +39347,7 @@ entry( index = 1751, label = "Cs-(Cds-O2d)(Cds-Cdd)(Cds-Cds)O2s", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {8,D} @@ -39360,7 +39360,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cdd-Cd)(Cds-Cds)O2s', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -39369,7 +39369,7 @@ entry( index = 1752, label = "Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cds)O2s", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} 2 Cd u0 {1,S} {5,D} @@ -39383,7 +39383,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cdd-O2d)CsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -39392,7 +39392,7 @@ entry( index = 1753, label = "Cs-(Cds-O2d)(Cds-Cdd-Cd)(Cds-Cds)O2s", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} 2 Cd u0 {1,S} {5,D} @@ -39406,7 +39406,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)O2s', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -39415,7 +39415,7 @@ entry( index = 1754, label = "Cs-(Cds-O2d)(Cds-Cdd)(Cds-Cdd)O2s", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {8,D} @@ -39428,7 +39428,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)O2s', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -39437,7 +39437,7 @@ entry( index = 1755, label = "Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cdd-O2d)O2s", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} 2 Cd u0 {1,S} {5,D} @@ -39452,7 +39452,7 @@ """, thermo = 'Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)CsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -39461,7 +39461,7 @@ entry( index = 1756, label = "Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cdd-Cd)O2s", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} 2 Cd u0 {1,S} {5,D} @@ -39476,7 +39476,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cds)O2s', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -39485,7 +39485,7 @@ entry( index = 1757, label = "Cs-(Cds-O2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)O2s", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} 2 Cd u0 {1,S} {5,D} @@ -39500,7 +39500,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)O2s', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -39509,7 +39509,7 @@ entry( index = 1758, label = "Cs-(Cds-Cd)(Cds-Cd)(Cds-Cd)O2s", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -39522,7 +39522,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)O2s', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -39531,7 +39531,7 @@ entry( index = 1759, label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)O2s", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -39544,7 +39544,7 @@ """, thermo = 'Cs-CsCsCsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -39553,7 +39553,7 @@ entry( index = 1760, label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd)O2s", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -39566,7 +39566,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)O2s', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -39575,7 +39575,7 @@ entry( index = 1761, label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)O2s", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} 2 Cd u0 {1,S} {5,D} @@ -39589,7 +39589,7 @@ """, thermo = 'Cs-(Cds-Cdd-O2d)CsCsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -39598,7 +39598,7 @@ entry( index = 1762, label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)O2s", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} 2 Cd u0 {1,S} {5,D} @@ -39612,7 +39612,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)O2s', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -39621,7 +39621,7 @@ entry( index = 1763, label = "Cs-(Cds-Cds)(Cds-Cdd)(Cds-Cdd)O2s", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -39634,7 +39634,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)O2s', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -39643,7 +39643,7 @@ entry( index = 1764, label = "Cs-(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)O2s", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} 2 Cd u0 {1,S} {5,D} @@ -39658,7 +39658,7 @@ """, thermo = 'Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)CsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -39667,7 +39667,7 @@ entry( index = 1765, label = "Cs-(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-Cd)O2s", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} 2 Cd u0 {1,S} {5,D} @@ -39682,7 +39682,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)O2s', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -39691,7 +39691,7 @@ entry( index = 1766, label = "Cs-(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)O2s", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} 2 Cd u0 {1,S} {5,D} @@ -39706,7 +39706,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)O2s', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -39715,7 +39715,7 @@ entry( index = 1767, label = "Cs-(Cds-Cdd)(Cds-Cdd)(Cds-Cdd)O2s", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -39728,7 +39728,7 @@ """, thermo = 'Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)O2s', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -39737,7 +39737,7 @@ entry( index = 1768, label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cdd-O2d)O2s", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {8,S} 2 Cd u0 {1,S} {5,D} @@ -39753,7 +39753,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)O2s', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -39762,7 +39762,7 @@ entry( index = 1769, label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cdd-Cd)O2s", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {8,S} 2 Cd u0 {1,S} {5,D} @@ -39778,7 +39778,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)O2s', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -39787,7 +39787,7 @@ entry( index = 1770, label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)O2s", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {8,S} 2 Cd u0 {1,S} {5,D} @@ -39803,7 +39803,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)O2s', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -39812,7 +39812,7 @@ entry( index = 1771, label = "Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)O2s", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {8,S} 2 Cd u0 {1,S} {5,D} @@ -39828,7 +39828,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)O2s', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -39837,7 +39837,7 @@ entry( index = 1772, label = "Cs-CtCdsCdsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} @@ -39847,7 +39847,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)CtOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -39856,7 +39856,7 @@ entry( index = 1773, label = "Cs-(Cds-O2d)(Cds-O2d)CtOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} @@ -39868,7 +39868,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cds)O2s', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -39877,7 +39877,7 @@ entry( index = 1774, label = "Cs-(Cds-O2d)(Cds-Cd)CtOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} @@ -39889,7 +39889,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)CtOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -39898,7 +39898,7 @@ entry( index = 1775, label = "Cs-(Cds-O2d)(Cds-Cds)CtOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} @@ -39910,7 +39910,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)O2s', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -39919,7 +39919,7 @@ entry( index = 1776, label = "Cs-(Cds-O2d)(Cds-Cdd)CtOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} @@ -39931,7 +39931,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cdd-Cd)CtOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -39940,7 +39940,7 @@ entry( index = 1777, label = "Cs-(Cds-O2d)(Cds-Cdd-O2d)CtOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -39953,7 +39953,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cds)O2s', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -39962,7 +39962,7 @@ entry( index = 1778, label = "Cs-(Cds-O2d)(Cds-Cdd-Cd)CtOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -39975,7 +39975,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)CtOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -39984,7 +39984,7 @@ entry( index = 1779, label = "Cs-(Cds-Cd)(Cds-Cd)CtOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -39996,7 +39996,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)CtOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -40005,7 +40005,7 @@ entry( index = 1780, label = "Cs-(Cds-Cds)(Cds-Cds)CtOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -40017,7 +40017,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)O2s', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -40026,7 +40026,7 @@ entry( index = 1781, label = "Cs-(Cds-Cdd)(Cds-Cds)CtOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -40038,7 +40038,7 @@ """, thermo = 'Cs-(Cds-Cdd-Cd)(Cds-Cds)CtOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -40047,7 +40047,7 @@ entry( index = 1782, label = "Cs-(Cds-Cdd-O2d)(Cds-Cds)CtOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -40060,7 +40060,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)O2s', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -40069,7 +40069,7 @@ entry( index = 1783, label = "Cs-(Cds-Cdd-Cd)(Cds-Cds)CtOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -40082,7 +40082,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)CtOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -40091,7 +40091,7 @@ entry( index = 1784, label = "Cs-(Cds-Cdd)(Cds-Cdd)CtOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -40103,7 +40103,7 @@ """, thermo = 'Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CtOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -40112,7 +40112,7 @@ entry( index = 1785, label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)CtOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -40126,7 +40126,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)O2s', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -40135,7 +40135,7 @@ entry( index = 1786, label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-Cd)CtOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -40149,7 +40149,7 @@ """, thermo = 'Cs-(Cds-Cdd-O2d)(Cds-Cds)CtOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -40158,7 +40158,7 @@ entry( index = 1787, label = "Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CtOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -40172,7 +40172,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)CtOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -40181,7 +40181,7 @@ entry( index = 1788, label = "Cs-CbCdsCdsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -40191,7 +40191,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)CbOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -40200,7 +40200,7 @@ entry( index = 1789, label = "Cs-(Cds-O2d)(Cds-O2d)CbOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} @@ -40212,7 +40212,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cds)O2s', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -40221,7 +40221,7 @@ entry( index = 1790, label = "Cs-(Cds-O2d)(Cds-Cd)CbOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} @@ -40233,7 +40233,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)CbOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -40242,7 +40242,7 @@ entry( index = 1791, label = "Cs-(Cds-O2d)(Cds-Cds)CbOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} @@ -40254,7 +40254,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)O2s', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -40263,7 +40263,7 @@ entry( index = 1792, label = "Cs-(Cds-O2d)(Cds-Cdd)CbOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} @@ -40275,7 +40275,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cdd-Cd)CbOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -40284,7 +40284,7 @@ entry( index = 1793, label = "Cs-(Cds-O2d)(Cds-Cdd-O2d)CbOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -40297,7 +40297,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cds)O2s', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -40306,7 +40306,7 @@ entry( index = 1794, label = "Cs-(Cds-O2d)(Cds-Cdd-Cd)CbOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -40319,7 +40319,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)CbOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -40328,7 +40328,7 @@ entry( index = 1795, label = "Cs-(Cds-Cd)(Cds-Cd)CbOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -40340,7 +40340,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)CbOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -40349,7 +40349,7 @@ entry( index = 1796, label = "Cs-(Cds-Cds)(Cds-Cds)CbOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -40361,7 +40361,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)O2s', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -40370,7 +40370,7 @@ entry( index = 1797, label = "Cs-(Cds-Cdd)(Cds-Cds)CbOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -40382,7 +40382,7 @@ """, thermo = 'Cs-(Cds-Cdd-Cd)(Cds-Cds)CbOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -40391,7 +40391,7 @@ entry( index = 1798, label = "Cs-(Cds-Cdd-O2d)(Cds-Cds)CbOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -40404,7 +40404,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)O2s', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -40413,7 +40413,7 @@ entry( index = 1799, label = "Cs-(Cds-Cdd-Cd)(Cds-Cds)CbOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -40426,7 +40426,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)CbOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -40435,7 +40435,7 @@ entry( index = 1800, label = "Cs-(Cds-Cdd)(Cds-Cdd)CbOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -40447,7 +40447,7 @@ """, thermo = 'Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CbOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -40456,7 +40456,7 @@ entry( index = 1801, label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)CbOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -40470,7 +40470,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)O2s', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -40479,7 +40479,7 @@ entry( index = 1802, label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-Cd)CbOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -40493,7 +40493,7 @@ """, thermo = 'Cs-(Cds-Cdd-O2d)(Cds-Cds)CbOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -40502,7 +40502,7 @@ entry( index = 1803, label = "Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CbOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -40516,7 +40516,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)CbOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -40525,7 +40525,7 @@ entry( index = 1804, label = "Cs-CtCtCdsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} @@ -40535,7 +40535,7 @@ """, thermo = 'Cs-(Cds-Cds)CtCtOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -40544,7 +40544,7 @@ entry( index = 1805, label = "Cs-(Cds-O2d)CtCtOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} @@ -40555,7 +40555,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)O2s', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -40564,7 +40564,7 @@ entry( index = 1806, label = "Cs-(Cds-Cd)CtCtOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -40575,7 +40575,7 @@ """, thermo = 'Cs-(Cds-Cds)CtCtOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -40584,7 +40584,7 @@ entry( index = 1807, label = "Cs-(Cds-Cds)CtCtOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -40595,7 +40595,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)O2s', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -40604,7 +40604,7 @@ entry( index = 1808, label = "Cs-(Cds-Cdd)CtCtOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -40615,7 +40615,7 @@ """, thermo = 'Cs-(Cds-Cdd-Cd)CtCtOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -40624,7 +40624,7 @@ entry( index = 1809, label = "Cs-(Cds-Cdd-O2d)CtCtOs", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -40636,7 +40636,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)O2s', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -40645,7 +40645,7 @@ entry( index = 1810, label = "Cs-(Cds-Cdd-Cd)CtCtOs", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -40657,7 +40657,7 @@ """, thermo = 'Cs-(Cds-Cds)CtCtOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -40666,7 +40666,7 @@ entry( index = 1811, label = "Cs-CbCtCdsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -40676,7 +40676,7 @@ """, thermo = 'Cs-(Cds-Cds)CbCtOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -40685,7 +40685,7 @@ entry( index = 1812, label = "Cs-(Cds-O2d)CbCtOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} @@ -40696,7 +40696,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)CtOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -40705,7 +40705,7 @@ entry( index = 1813, label = "Cs-(Cds-Cd)CbCtOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -40716,7 +40716,7 @@ """, thermo = 'Cs-(Cds-Cds)CbCtOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -40725,7 +40725,7 @@ entry( index = 1814, label = "Cs-(Cds-Cds)CbCtOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -40736,7 +40736,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)CtOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -40745,7 +40745,7 @@ entry( index = 1815, label = "Cs-(Cds-Cdd)CbCtOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -40756,7 +40756,7 @@ """, thermo = 'Cs-(Cds-Cdd-Cd)CbCtOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -40765,7 +40765,7 @@ entry( index = 1816, label = "Cs-(Cds-Cdd-O2d)CbCtOs", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -40777,7 +40777,7 @@ """, thermo = 'Cs-(Cds-Cdd-O2d)(Cds-Cds)CtOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -40786,7 +40786,7 @@ entry( index = 1817, label = "Cs-(Cds-Cdd-Cd)CbCtOs", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -40798,7 +40798,7 @@ """, thermo = 'Cs-(Cds-Cds)CbCtOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -40807,7 +40807,7 @@ entry( index = 1818, label = "Cs-CbCbCdsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -40817,7 +40817,7 @@ """, thermo = 'Cs-(Cds-Cds)CbCbOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -40826,7 +40826,7 @@ entry( index = 1819, label = "Cs-(Cds-O2d)CbCbOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} @@ -40837,7 +40837,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)O2s', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -40846,7 +40846,7 @@ entry( index = 1820, label = "Cs-(Cds-Cd)CbCbOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -40857,7 +40857,7 @@ """, thermo = 'Cs-(Cds-Cds)CbCbOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -40866,7 +40866,7 @@ entry( index = 1821, label = "Cs-(Cds-Cds)CbCbOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -40877,7 +40877,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)O2s', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -40886,7 +40886,7 @@ entry( index = 1822, label = "Cs-(Cds-Cdd)CbCbOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -40897,7 +40897,7 @@ """, thermo = 'Cs-(Cds-Cdd-Cd)CbCbOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -40906,7 +40906,7 @@ entry( index = 1823, label = "Cs-(Cds-Cdd-O2d)CbCbOs", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -40918,7 +40918,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)O2s', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -40927,7 +40927,7 @@ entry( index = 1824, label = "Cs-(Cds-Cdd-Cd)CbCbOs", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -40939,7 +40939,7 @@ """, thermo = 'Cs-(Cds-Cds)CbCbOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -40948,7 +40948,7 @@ entry( index = 1825, label = "Cs-CtCtCtOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} @@ -40958,7 +40958,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)O2s', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -40967,7 +40967,7 @@ entry( index = 1826, label = "Cs-CbCtCtOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -40977,7 +40977,7 @@ """, thermo = 'Cs-(Cds-Cds)CtCtOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -40986,7 +40986,7 @@ entry( index = 1827, label = "Cs-CbCbCtOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -40996,7 +40996,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)CtOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -41005,7 +41005,7 @@ entry( index = 1828, label = "Cs-CbCbCbOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -41015,7 +41015,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)O2s', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -41024,7 +41024,7 @@ entry( index = 1829, label = "Cs-CCOsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -41034,7 +41034,7 @@ """, thermo = 'Cs-CsCsOsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -41043,7 +41043,7 @@ entry( index = 1830, label = "Cs-CsCsOsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cs u0 {1,S} @@ -41058,7 +41058,7 @@ S298 = (-163.77,'J/(mol*K)','+|-',6.74), ), shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", - longDesc = + longDesc = """ Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, @@ -41069,7 +41069,7 @@ entry( index = 1831, label = "Cs-CdsCsOsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 [Cd,CO] u0 {1,S} @@ -41079,7 +41079,7 @@ """, thermo = 'Cs-(Cds-Cds)CsOsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -41088,7 +41088,7 @@ entry( index = 1832, label = "Cs-(Cds-O2d)CsOsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} @@ -41099,7 +41099,7 @@ """, thermo = 'Cs-CsCsOsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -41108,7 +41108,7 @@ entry( index = 1833, label = "Cs-(Cds-Cd)CsOsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -41124,7 +41124,7 @@ S298 = (-170.44,'J/(mol*K)','+|-',6.74), ), shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", - longDesc = + longDesc = """ Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, @@ -41135,7 +41135,7 @@ entry( index = 1834, label = "Cs-(Cds-Cds)CsOsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -41146,7 +41146,7 @@ """, thermo = 'Cs-CsCsOsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -41155,7 +41155,7 @@ entry( index = 1835, label = "Cs-(Cds-Cdd)CsOsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -41166,7 +41166,7 @@ """, thermo = 'Cs-(Cds-Cdd-Cd)CsOsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -41175,7 +41175,7 @@ entry( index = 1836, label = "Cs-(Cds-Cdd-O2d)CsOsOs", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -41187,7 +41187,7 @@ """, thermo = 'Cs-(Cds-Cds)CsOsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -41196,7 +41196,7 @@ entry( index = 1837, label = "Cs-(Cds-Cdd-Cd)CsOsOs", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -41208,7 +41208,7 @@ """, thermo = 'Cs-(Cds-Cds)CsOsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -41217,7 +41217,7 @@ entry( index = 1838, label = "Cs-CdsCdsOsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 [Cd,CO] u0 {1,S} @@ -41227,7 +41227,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)OsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -41236,7 +41236,7 @@ entry( index = 1839, label = "Cs-(Cds-O2d)(Cds-O2d)OsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} @@ -41248,7 +41248,7 @@ """, thermo = 'Cs-CsCsOsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -41257,7 +41257,7 @@ entry( index = 1840, label = "Cs-(Cds-O2d)(Cds-Cd)OsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} @@ -41269,7 +41269,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)OsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -41278,7 +41278,7 @@ entry( index = 1841, label = "Cs-(Cds-O2d)(Cds-Cds)OsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} @@ -41290,7 +41290,7 @@ """, thermo = 'Cs-(Cds-O2d)CsOsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -41299,7 +41299,7 @@ entry( index = 1842, label = "Cs-(Cds-O2d)(Cds-Cdd)OsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} @@ -41311,7 +41311,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cdd-Cd)OsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -41320,7 +41320,7 @@ entry( index = 1843, label = "Cs-(Cds-O2d)(Cds-Cdd-O2d)OsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -41333,7 +41333,7 @@ """, thermo = 'Cs-(Cds-Cdd-O2d)CsOsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -41342,7 +41342,7 @@ entry( index = 1844, label = "Cs-(Cds-O2d)(Cds-Cdd-Cd)OsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -41355,7 +41355,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)OsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -41364,7 +41364,7 @@ entry( index = 1845, label = "Cs-(Cds-Cd)(Cds-Cd)OsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -41381,7 +41381,7 @@ S298 = (-179.76,'J/(mol*K)','+|-',6.74), ), shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", - longDesc = + longDesc = """ Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, @@ -41392,7 +41392,7 @@ entry( index = 1846, label = "Cs-(Cds-Cds)(Cds-Cds)OsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -41404,7 +41404,7 @@ """, thermo = 'Cs-CsCsOsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -41413,7 +41413,7 @@ entry( index = 1847, label = "Cs-(Cds-Cdd)(Cds-Cds)OsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -41425,7 +41425,7 @@ """, thermo = 'Cs-(Cds-Cdd-Cd)(Cds-Cds)OsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -41434,7 +41434,7 @@ entry( index = 1848, label = "Cs-(Cds-Cdd-O2d)(Cds-Cds)OsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -41447,7 +41447,7 @@ """, thermo = 'Cs-(Cds-Cdd-O2d)CsOsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -41456,7 +41456,7 @@ entry( index = 1849, label = "Cs-(Cds-Cdd-Cd)(Cds-Cds)OsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -41469,7 +41469,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)OsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -41478,7 +41478,7 @@ entry( index = 1850, label = "Cs-(Cds-Cdd)(Cds-Cdd)OsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -41490,7 +41490,7 @@ """, thermo = 'Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)OsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -41499,7 +41499,7 @@ entry( index = 1851, label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)OsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -41513,7 +41513,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)OsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -41522,7 +41522,7 @@ entry( index = 1852, label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-Cd)OsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -41536,7 +41536,7 @@ """, thermo = 'Cs-(Cds-Cdd-O2d)(Cds-Cds)OsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -41545,7 +41545,7 @@ entry( index = 1853, label = "Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)OsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -41559,7 +41559,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)OsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -41568,7 +41568,7 @@ entry( index = 1854, label = "Cs-CtCsOsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} @@ -41578,7 +41578,7 @@ """, thermo = 'Cs-(Cds-Cds)CsOsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -41587,7 +41587,7 @@ entry( index = 1855, label = "Cs-CtCdsOsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} @@ -41597,7 +41597,7 @@ """, thermo = 'Cs-(Cds-Cds)CtOsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -41606,7 +41606,7 @@ entry( index = 1856, label = "Cs-(Cds-O2d)CtOsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} @@ -41617,7 +41617,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)OsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -41626,7 +41626,7 @@ entry( index = 1857, label = "Cs-(Cds-Cd)CtOsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -41637,7 +41637,7 @@ """, thermo = 'Cs-(Cds-Cds)CtOsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -41646,7 +41646,7 @@ entry( index = 1858, label = "Cs-(Cds-Cds)CtOsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -41657,7 +41657,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)OsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -41666,7 +41666,7 @@ entry( index = 1859, label = "Cs-(Cds-Cdd)CtOsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -41677,7 +41677,7 @@ """, thermo = 'Cs-(Cds-Cdd-Cd)CtOsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -41686,7 +41686,7 @@ entry( index = 1860, label = "Cs-(Cds-Cdd-O2d)CtOsOs", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -41698,7 +41698,7 @@ """, thermo = 'Cs-(Cds-Cdd-O2d)(Cds-Cds)OsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -41707,7 +41707,7 @@ entry( index = 1861, label = "Cs-(Cds-Cdd-Cd)CtOsOs", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -41719,7 +41719,7 @@ """, thermo = 'Cs-(Cds-Cds)CtOsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -41728,7 +41728,7 @@ entry( index = 1862, label = "Cs-CtCtOsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} @@ -41738,7 +41738,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)OsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -41747,7 +41747,7 @@ entry( index = 1863, label = "Cs-CbCsOsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -41757,7 +41757,7 @@ """, thermo = 'Cs-(Cds-Cds)CsOsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -41766,7 +41766,7 @@ entry( index = 1864, label = "Cs-CbCdsOsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -41776,7 +41776,7 @@ """, thermo = 'Cs-(Cds-Cds)CbOsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -41785,7 +41785,7 @@ entry( index = 1865, label = "Cs-(Cds-O2d)CbOsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} @@ -41796,7 +41796,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)OsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -41805,7 +41805,7 @@ entry( index = 1866, label = "Cs-(Cds-Cd)CbOsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -41816,7 +41816,7 @@ """, thermo = 'Cs-(Cds-Cds)CbOsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -41825,7 +41825,7 @@ entry( index = 1867, label = "Cs-(Cds-Cds)CbOsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -41836,7 +41836,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)OsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -41845,7 +41845,7 @@ entry( index = 1868, label = "Cs-(Cds-Cdd)CbOsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -41856,7 +41856,7 @@ """, thermo = 'Cs-(Cds-Cdd-Cd)CbOsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -41865,7 +41865,7 @@ entry( index = 1869, label = "Cs-(Cds-Cdd-O2d)CbOsOs", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -41877,7 +41877,7 @@ """, thermo = 'Cs-(Cds-Cdd-O2d)(Cds-Cds)OsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -41886,7 +41886,7 @@ entry( index = 1870, label = "Cs-(Cds-Cdd-Cd)CbOsOs", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -41898,7 +41898,7 @@ """, thermo = 'Cs-(Cds-Cds)CbOsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -41907,7 +41907,7 @@ entry( index = 1871, label = "Cs-CbCtOsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -41917,7 +41917,7 @@ """, thermo = 'Cs-(Cds-Cds)CtOsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -41926,7 +41926,7 @@ entry( index = 1872, label = "Cs-CbCbOsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -41936,7 +41936,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)OsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -41945,7 +41945,7 @@ entry( index = 1873, label = "Cs-COsOsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -41955,7 +41955,7 @@ """, thermo = 'Cs-CsOsOsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -41964,7 +41964,7 @@ entry( index = 1874, label = "Cs-CsOsOsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cs u0 {1,S} @@ -41979,7 +41979,7 @@ S298 = (-33.56,'cal/(mol*K)','+|-',0.2), ), shortDesc = """Cs-OOOCs BOZZELLI est !!!WARNING! Cp1500 value taken as Cp1000""", - longDesc = + longDesc = """ """, @@ -41988,7 +41988,7 @@ entry( index = 1875, label = "Cs-CdsOsOsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 [Cd,CO] u0 {1,S} @@ -41998,7 +41998,7 @@ """, thermo = 'Cs-(Cds-Cds)OsOsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -42007,7 +42007,7 @@ entry( index = 1876, label = "Cs-(Cds-O2d)OsOsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} @@ -42018,7 +42018,7 @@ """, thermo = 'Cs-CsOsOsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -42027,7 +42027,7 @@ entry( index = 1877, label = "Cs-(Cds-Cd)OsOsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -42038,7 +42038,7 @@ """, thermo = 'Cs-(Cds-Cds)OsOsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -42047,7 +42047,7 @@ entry( index = 1878, label = "Cs-(Cds-Cds)OsOsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -42058,7 +42058,7 @@ """, thermo = 'Cs-CsOsOsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -42067,7 +42067,7 @@ entry( index = 1879, label = "Cs-(Cds-Cdd)OsOsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -42078,7 +42078,7 @@ """, thermo = 'Cs-(Cds-Cdd-Cd)OsOsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -42087,7 +42087,7 @@ entry( index = 1880, label = "Cs-(Cds-Cdd-O2d)OsOsOs", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -42099,7 +42099,7 @@ """, thermo = 'Cs-(Cds-Cds)OsOsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -42108,7 +42108,7 @@ entry( index = 1881, label = "Cs-(Cds-Cdd-Cd)OsOsOs", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -42120,7 +42120,7 @@ """, thermo = 'Cs-(Cds-Cds)OsOsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -42129,7 +42129,7 @@ entry( index = 1882, label = "Cs-CtOsOsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} @@ -42139,7 +42139,7 @@ """, thermo = 'Cs-(Cds-Cds)OsOsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -42148,7 +42148,7 @@ entry( index = 1883, label = "Cs-CbOsOsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -42158,7 +42158,7 @@ """, thermo = 'Cs-(Cds-Cds)OsOsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -42167,7 +42167,7 @@ entry( index = 1884, label = "Cs-OsOsOsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 O2s u0 {1,S} @@ -42182,7 +42182,7 @@ S298 = (-35.56,'cal/(mol*K)','+|-',0.2), ), shortDesc = """Cs-OOOO BOZZELLI est !!!WARNING! Cp1500 value taken as Cp1000""", - longDesc = + longDesc = """ """, @@ -42191,7 +42191,7 @@ entry( index = 1885, label = "Cs-COsOsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -42201,7 +42201,7 @@ """, thermo = 'Cs-CsOsOsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -42210,7 +42210,7 @@ entry( index = 1886, label = "Cs-CsOsOsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cs u0 {1,S} @@ -42225,7 +42225,7 @@ S298 = (-12.07,'cal/(mol*K)','+|-',0.12), ), shortDesc = """Cs-OOCsH BENSON Hf, BOZZELLI C/C3/H - C/C2/O/H !!!WARNING! Cp1500 value taken as Cp1000""", - longDesc = + longDesc = """ """, @@ -42234,7 +42234,7 @@ entry( index = 1887, label = "Cs-CdsOsOsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 [Cd,CO] u0 {1,S} @@ -42244,7 +42244,7 @@ """, thermo = 'Cs-(Cds-Cds)OsOsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -42253,7 +42253,7 @@ entry( index = 1888, label = "Cs-(Cds-O2d)OsOsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} @@ -42264,7 +42264,7 @@ """, thermo = 'Cs-CsOsOsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -42273,7 +42273,7 @@ entry( index = 1889, label = "Cs-(Cds-Cd)OsOsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -42284,7 +42284,7 @@ """, thermo = 'Cs-(Cds-Cds)OsOsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -42293,7 +42293,7 @@ entry( index = 1890, label = "Cs-(Cds-Cds)OsOsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -42304,7 +42304,7 @@ """, thermo = 'Cs-CsOsOsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -42313,7 +42313,7 @@ entry( index = 1891, label = "Cs-(Cds-Cdd)OsOsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -42324,7 +42324,7 @@ """, thermo = 'Cs-(Cds-Cdd-Cd)OsOsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -42333,7 +42333,7 @@ entry( index = 1892, label = "Cs-(Cds-Cdd-O2d)OsOsH", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -42345,7 +42345,7 @@ """, thermo = 'Cs-(Cds-Cds)OsOsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -42354,7 +42354,7 @@ entry( index = 1893, label = "Cs-(Cds-Cdd-Cd)OsOsH", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -42366,7 +42366,7 @@ """, thermo = 'Cs-(Cds-Cds)OsOsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -42375,7 +42375,7 @@ entry( index = 1894, label = "Cs-CtOsOsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} @@ -42385,7 +42385,7 @@ """, thermo = 'Cs-(Cds-Cds)OsOsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -42394,7 +42394,7 @@ entry( index = 1895, label = "Cs-CbOsOsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -42404,7 +42404,7 @@ """, thermo = 'Cs-(Cds-Cds)OsOsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -42413,7 +42413,7 @@ entry( index = 1896, label = "Cs-COsSH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -42423,7 +42423,7 @@ """, thermo = 'Cs-CsOsSH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -42432,7 +42432,7 @@ entry( index = 1897, label = "Cs-CsOsSH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cs u0 {1,S} @@ -42442,7 +42442,7 @@ """, thermo = 'Cs-CsOsS2H', shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2018""", - longDesc = + longDesc = """ " """, @@ -42451,7 +42451,7 @@ entry( index = 1898, label = "Cs-CsOsS2H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cs u0 {1,S} @@ -42466,7 +42466,7 @@ S298 = (-13.3,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -42475,7 +42475,7 @@ entry( index = 1899, label = "Cs-CsOsS4H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cs u0 {1,S} @@ -42490,7 +42490,7 @@ S298 = (-20.4,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -42499,7 +42499,7 @@ entry( index = 1900, label = "Cs-CdsOsSsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} @@ -42514,7 +42514,7 @@ S298 = (-11.83,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -42523,7 +42523,7 @@ entry( index = 1901, label = "Cs-CtOsSsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} @@ -42533,7 +42533,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -42542,7 +42542,7 @@ entry( index = 1902, label = "Cs-CbOsSsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -42557,7 +42557,7 @@ S298 = (-13.38,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -42566,7 +42566,7 @@ entry( index = 1903, label = "Cs-CCOsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -42576,7 +42576,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -42585,7 +42585,7 @@ entry( index = 1904, label = "Cs-CsCsOsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cs u0 {1,S} @@ -42600,7 +42600,7 @@ S298 = (-38.36,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -42609,7 +42609,7 @@ entry( index = 1905, label = "Cs-COsOsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -42619,7 +42619,7 @@ """, thermo = 'Cs-CsOsOsSs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -42628,7 +42628,7 @@ entry( index = 1906, label = "Cs-CsOsOsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cs u0 {1,S} @@ -42643,7 +42643,7 @@ S298 = (-33.54,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -42652,7 +42652,7 @@ entry( index = 1907, label = "Cs-CCOsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -42662,7 +42662,7 @@ """, thermo = 'Cs-CsCsOsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -42671,7 +42671,7 @@ entry( index = 1908, label = "Cs-CsCsOsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cs u0 {1,S} @@ -42686,7 +42686,7 @@ S298 = (-52.05,'J/(mol*K)','+|-',3.88), ), shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", - longDesc = + longDesc = """ Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, @@ -42697,7 +42697,7 @@ entry( index = 1909, label = "Cs-CdsCsOsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 [Cd,CO] u0 {1,S} @@ -42707,7 +42707,7 @@ """, thermo = 'Cs-(Cds-Cds)CsOsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -42716,7 +42716,7 @@ entry( index = 1910, label = "Cs-(Cds-O2d)CsOsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} @@ -42732,7 +42732,7 @@ S298 = (-11.1,'cal/(mol*K)','+|-',0.12), ), shortDesc = """Cs-OCOCsH BOZZELLI""", - longDesc = + longDesc = """ """, @@ -42741,7 +42741,7 @@ entry( index = 1911, label = "Cs-(Cds-Cd)CsOsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -42757,7 +42757,7 @@ S298 = (-61.06,'J/(mol*K)','+|-',4.36), ), shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", - longDesc = + longDesc = """ Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, @@ -42768,7 +42768,7 @@ entry( index = 1912, label = "Cs-(Cds-Cds)CsOsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -42784,7 +42784,7 @@ S298 = (-11.1,'cal/(mol*K)','+|-',0.12), ), shortDesc = """Cs-OCdCsH BOZZELLI""", - longDesc = + longDesc = """ """, @@ -42793,7 +42793,7 @@ entry( index = 1913, label = "Cs-(Cds-Cdd)CsOsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -42804,7 +42804,7 @@ """, thermo = 'Cs-(Cds-Cdd-Cd)CsOsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -42813,7 +42813,7 @@ entry( index = 1914, label = "Cs-(Cds-Cdd-O2d)CsOsH", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -42830,7 +42830,7 @@ S298 = (-13.04,'cal/(mol*K)','+|-',0.12), ), shortDesc = """{C/CCO/O/C/H} RAMAN & GREEN JPCA 2002, 106, 7937-7949""", - longDesc = + longDesc = """ """, @@ -42839,7 +42839,7 @@ entry( index = 1915, label = "Cs-(Cds-Cdd-Cd)CsOsH", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -42851,7 +42851,7 @@ """, thermo = 'Cs-(Cds-Cds)CsOsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -42860,7 +42860,7 @@ entry( index = 1916, label = "Cs-CdsCdsOsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 [Cd,CO] u0 {1,S} @@ -42870,7 +42870,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)OsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -42879,7 +42879,7 @@ entry( index = 1917, label = "Cs-(Cds-O2d)(Cds-O2d)OsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} @@ -42891,7 +42891,7 @@ """, thermo = 'Cs-CsCsOsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -42900,7 +42900,7 @@ entry( index = 1918, label = "Cs-(Cds-O2d)(Cds-Cd)OsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} @@ -42912,7 +42912,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)OsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -42921,7 +42921,7 @@ entry( index = 1919, label = "Cs-(Cds-O2d)(Cds-Cds)OsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} @@ -42933,7 +42933,7 @@ """, thermo = 'Cs-(Cds-O2d)CsOsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -42942,7 +42942,7 @@ entry( index = 1920, label = "Cs-(Cds-O2d)(Cds-Cdd)OsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} @@ -42954,7 +42954,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cdd-Cd)OsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -42963,7 +42963,7 @@ entry( index = 1921, label = "Cs-(Cds-O2d)(Cds-Cdd-O2d)OsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -42976,7 +42976,7 @@ """, thermo = 'Cs-(Cds-Cdd-O2d)CsOsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -42985,7 +42985,7 @@ entry( index = 1922, label = "Cs-(Cds-O2d)(Cds-Cdd-Cd)OsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -42998,7 +42998,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)OsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -43007,7 +43007,7 @@ entry( index = 1923, label = "Cs-(Cds-Cd)(Cds-Cd)OsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -43024,7 +43024,7 @@ S298 = (-64.14,'J/(mol*K)','+|-',4.24), ), shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", - longDesc = + longDesc = """ Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, @@ -43035,7 +43035,7 @@ entry( index = 1924, label = "Cs-(Cds-Cds)(Cds-Cds)OsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -43052,7 +43052,7 @@ S298 = (-10.42,'cal/(mol*K)','+|-',0.12), ), shortDesc = """Cs-OCdCdH BOZZELLI""", - longDesc = + longDesc = """ """, @@ -43061,7 +43061,7 @@ entry( index = 1925, label = "Cs-(Cds-Cdd)(Cds-Cds)OsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -43073,7 +43073,7 @@ """, thermo = 'Cs-(Cds-Cdd-Cd)(Cds-Cds)OsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -43082,7 +43082,7 @@ entry( index = 1926, label = "Cs-(Cds-Cdd-O2d)(Cds-Cds)OsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -43095,7 +43095,7 @@ """, thermo = 'Cs-(Cds-Cdd-O2d)CsOsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -43104,7 +43104,7 @@ entry( index = 1927, label = "Cs-(Cds-Cdd-Cd)(Cds-Cds)OsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -43117,7 +43117,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)OsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -43126,7 +43126,7 @@ entry( index = 1928, label = "Cs-(Cds-Cdd)(Cds-Cdd)OsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -43138,7 +43138,7 @@ """, thermo = 'Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)OsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -43147,7 +43147,7 @@ entry( index = 1929, label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)OsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -43161,7 +43161,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)OsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -43170,7 +43170,7 @@ entry( index = 1930, label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-Cd)OsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -43184,7 +43184,7 @@ """, thermo = 'Cs-(Cds-Cdd-O2d)(Cds-Cds)OsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -43193,7 +43193,7 @@ entry( index = 1931, label = "Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)OsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -43207,7 +43207,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)OsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -43216,7 +43216,7 @@ entry( index = 1932, label = "Cs-CtCsOsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} @@ -43226,7 +43226,7 @@ """, thermo = 'Cs-(Cds-Cds)CsOsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -43235,7 +43235,7 @@ entry( index = 1933, label = "Cs-CtCdsOsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} @@ -43245,7 +43245,7 @@ """, thermo = 'Cs-(Cds-Cds)CtOsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -43254,7 +43254,7 @@ entry( index = 1934, label = "Cs-(Cds-O2d)CtOsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} @@ -43265,7 +43265,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)OsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -43274,7 +43274,7 @@ entry( index = 1935, label = "Cs-(Cds-Cd)CtOsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -43285,7 +43285,7 @@ """, thermo = 'Cs-(Cds-Cds)CtOsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -43294,7 +43294,7 @@ entry( index = 1936, label = "Cs-(Cds-Cds)CtOsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -43305,7 +43305,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)OsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -43314,7 +43314,7 @@ entry( index = 1937, label = "Cs-(Cds-Cdd)CtOsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -43325,7 +43325,7 @@ """, thermo = 'Cs-(Cds-Cdd-Cd)CtOsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -43334,7 +43334,7 @@ entry( index = 1938, label = "Cs-(Cds-Cdd-O2d)CtOsH", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -43346,7 +43346,7 @@ """, thermo = 'Cs-(Cds-Cdd-O2d)(Cds-Cds)OsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -43355,7 +43355,7 @@ entry( index = 1939, label = "Cs-(Cds-Cdd-Cd)CtOsH", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -43367,7 +43367,7 @@ """, thermo = 'Cs-(Cds-Cds)CtOsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -43376,7 +43376,7 @@ entry( index = 1940, label = "Cs-CtCtOsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} @@ -43386,7 +43386,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)OsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -43395,7 +43395,7 @@ entry( index = 1941, label = "Cs-CbCsOsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -43410,7 +43410,7 @@ S298 = (-11.1,'cal/(mol*K)','+|-',0.12), ), shortDesc = """Cs-OCbCsH BOZZELLI =3D C/Cd/C/H/O Jul 91""", - longDesc = + longDesc = """ """, @@ -43419,7 +43419,7 @@ entry( index = 1942, label = "Cs-CbCdsOsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -43429,7 +43429,7 @@ """, thermo = 'Cs-(Cds-Cds)CbOsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -43438,7 +43438,7 @@ entry( index = 1943, label = "Cs-(Cds-O2d)CbOsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} @@ -43449,7 +43449,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)OsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -43458,7 +43458,7 @@ entry( index = 1944, label = "Cs-(Cds-Cd)CbOsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -43469,7 +43469,7 @@ """, thermo = 'Cs-(Cds-Cds)CbOsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -43478,7 +43478,7 @@ entry( index = 1945, label = "Cs-(Cds-Cds)CbOsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -43489,7 +43489,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)OsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -43498,7 +43498,7 @@ entry( index = 1946, label = "Cs-(Cds-Cdd)CbOsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -43509,7 +43509,7 @@ """, thermo = 'Cs-(Cds-Cdd-Cd)CbOsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -43518,7 +43518,7 @@ entry( index = 1947, label = "Cs-(Cds-Cdd-O2d)CbOsH", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -43530,7 +43530,7 @@ """, thermo = 'Cs-(Cds-Cdd-O2d)(Cds-Cds)OsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -43539,7 +43539,7 @@ entry( index = 1948, label = "Cs-(Cds-Cdd-Cd)CbOsH", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -43551,7 +43551,7 @@ """, thermo = 'Cs-(Cds-Cds)CbOsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -43560,7 +43560,7 @@ entry( index = 1949, label = "Cs-CbCtOsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -43570,7 +43570,7 @@ """, thermo = 'Cs-(Cds-Cds)CtOsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -43579,7 +43579,7 @@ entry( index = 1950, label = "Cs-CbCbOsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -43589,7 +43589,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)OsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -43598,7 +43598,7 @@ entry( index = 1951, label = "Cs-COsHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -43608,7 +43608,7 @@ """, thermo = 'Cs-CsOsHH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -43617,7 +43617,7 @@ entry( index = 1952, label = "Cs-CsOsHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cs u0 {1,S} @@ -43632,7 +43632,7 @@ S298 = (37.65,'J/(mol*K)','+|-',1.67), ), shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", - longDesc = + longDesc = """ Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, @@ -43643,7 +43643,7 @@ entry( index = 1953, label = "Cs-CdsOsHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 [Cd,CO] u0 {1,S} @@ -43653,7 +43653,7 @@ """, thermo = 'Cs-(Cds-Cds)OsHH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -43662,7 +43662,7 @@ entry( index = 1954, label = "Cs-(Cds-O2d)OsHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} @@ -43678,7 +43678,7 @@ S298 = (31.54,'J/(mol*K)','+|-',5.06), ), shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", - longDesc = + longDesc = """ Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, @@ -43689,7 +43689,7 @@ entry( index = 1955, label = "Cs-(Cds-Cd)OsHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -43705,7 +43705,7 @@ S298 = (34.59,'J/(mol*K)','+|-',3.95), ), shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", - longDesc = + longDesc = """ Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, @@ -43716,7 +43716,7 @@ entry( index = 1956, label = "Cs-(Cds-Cds)OsHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -43732,7 +43732,7 @@ S298 = (9.8,'cal/(mol*K)','+|-',0.1), ), shortDesc = """Cs-OCdHH BOZZELLI Hf PEDLEY c*ccoh C/C/Cd/H2""", - longDesc = + longDesc = """ """, @@ -43741,7 +43741,7 @@ entry( index = 1957, label = "Cs-(Cds-Cdd)OsHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -43752,7 +43752,7 @@ """, thermo = 'Cs-(Cds-Cdd-Cd)OsHH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -43761,7 +43761,7 @@ entry( index = 1958, label = "Cs-(Cds-Cdd-O2d)OsHH", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -43778,7 +43778,7 @@ S298 = (8.43,'cal/(mol*K)','+|-',0.1), ), shortDesc = """{C/CCO/O/H2} RAMAN & GREEN JPCA 2002, 106, 7937-7949""", - longDesc = + longDesc = """ """, @@ -43787,7 +43787,7 @@ entry( index = 1959, label = "Cs-(Cds-Cdd-Cd)OsHH", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -43799,7 +43799,7 @@ """, thermo = 'Cs-(Cds-Cds)OsHH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -43808,7 +43808,7 @@ entry( index = 1960, label = "Cs-CtOsHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} @@ -43823,7 +43823,7 @@ S298 = (9.8,'cal/(mol*K)','+|-',0.1), ), shortDesc = """Cs-OCtHH BOZZELLI assigned C/Cd/H2/O""", - longDesc = + longDesc = """ """, @@ -43832,7 +43832,7 @@ entry( index = 1961, label = "Cs-CbOsHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -43842,7 +43842,7 @@ """, thermo = 'Cs-(Cds-Cds)OsHH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -43851,7 +43851,7 @@ entry( index = 1962, label = "Cs-CCCS", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -43861,7 +43861,7 @@ """, thermo = 'Cs-CsCsCsS', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -43870,7 +43870,7 @@ entry( index = 1963, label = "Cs-CsCsCsS", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cs u0 {1,S} @@ -43880,7 +43880,7 @@ """, thermo = 'Cs-CsCsCsS2', shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2018""", - longDesc = + longDesc = """ " """, @@ -43889,7 +43889,7 @@ entry( index = 1964, label = "Cs-CsCsCsS2", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cs u0 {1,S} @@ -43904,7 +43904,7 @@ S298 = (-31.6,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -43913,7 +43913,7 @@ entry( index = 1965, label = "Cs-CsCsCsS4", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cs u0 {1,S} @@ -43928,7 +43928,7 @@ S298 = (-29.47,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -43937,7 +43937,7 @@ entry( index = 1966, label = "Cs-CdsCsCsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} @@ -43947,7 +43947,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -43956,7 +43956,7 @@ entry( index = 1967, label = "Cs-(Cds-Cd)CsCsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -43967,7 +43967,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -43976,7 +43976,7 @@ entry( index = 1968, label = "Cs-(Cds-Cds)CsCsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -43987,7 +43987,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -43996,7 +43996,7 @@ entry( index = 1969, label = "Cs-(Cds-Cdd)CsCsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -44007,7 +44007,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -44016,7 +44016,7 @@ entry( index = 1970, label = "Cs-(Cds-Cdd-S2d)CsCsSs", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -44028,7 +44028,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -44037,7 +44037,7 @@ entry( index = 1971, label = "Cs-(Cds-Cdd-Cd)CsCsSs", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -44049,7 +44049,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -44058,7 +44058,7 @@ entry( index = 1972, label = "Cs-SsCtCsCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 S2s u0 {1,S} @@ -44068,7 +44068,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -44077,7 +44077,7 @@ entry( index = 1973, label = "Cs-CbCsCsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -44087,7 +44087,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -44096,7 +44096,7 @@ entry( index = 1974, label = "Cs-CdsCdsCsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} @@ -44106,7 +44106,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -44115,7 +44115,7 @@ entry( index = 1975, label = "Cs-(Cds-Cd)(Cds-Cd)CsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -44127,7 +44127,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -44136,7 +44136,7 @@ entry( index = 1976, label = "Cs-(Cds-Cds)(Cds-Cds)CsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -44148,7 +44148,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -44157,7 +44157,7 @@ entry( index = 1977, label = "Cs-(Cds-Cdd)(Cds-Cds)CsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -44169,7 +44169,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -44178,7 +44178,7 @@ entry( index = 1978, label = "Cs-(Cds-Cdd-S2d)(Cds-Cds)CsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -44191,7 +44191,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -44200,7 +44200,7 @@ entry( index = 1979, label = "Cs-(Cds-Cdd-Cd)(Cds-Cds)CsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -44213,7 +44213,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -44222,7 +44222,7 @@ entry( index = 1980, label = "Cs-(Cds-Cdd)(Cds-Cdd)CsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -44234,7 +44234,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -44243,7 +44243,7 @@ entry( index = 1981, label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)CsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -44257,7 +44257,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -44266,7 +44266,7 @@ entry( index = 1982, label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)CsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -44280,7 +44280,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -44289,7 +44289,7 @@ entry( index = 1983, label = "Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -44303,7 +44303,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -44312,7 +44312,7 @@ entry( index = 1984, label = "Cs-CtCdsCsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} @@ -44322,7 +44322,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -44331,7 +44331,7 @@ entry( index = 1985, label = "Cs-(Cds-Cd)CtCsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -44342,7 +44342,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -44351,7 +44351,7 @@ entry( index = 1986, label = "Cs-(Cds-Cds)CtCsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -44362,7 +44362,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -44371,7 +44371,7 @@ entry( index = 1987, label = "Cs-(Cds-Cdd)CtCsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -44382,7 +44382,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -44391,7 +44391,7 @@ entry( index = 1988, label = "Cs-(Cds-Cdd-S2d)CtCsSs", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -44403,7 +44403,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -44412,7 +44412,7 @@ entry( index = 1989, label = "Cs-(Cds-Cdd-Cd)CtCsSs", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -44424,7 +44424,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -44433,7 +44433,7 @@ entry( index = 1990, label = "Cs-CbCdsCsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -44443,7 +44443,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -44452,7 +44452,7 @@ entry( index = 1991, label = "Cs-(Cds-Cd)CbCsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -44463,7 +44463,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -44472,7 +44472,7 @@ entry( index = 1992, label = "Cs-(Cds-Cds)CbCsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -44483,7 +44483,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -44492,7 +44492,7 @@ entry( index = 1993, label = "Cs-(Cds-Cdd)CbCsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -44503,7 +44503,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -44512,7 +44512,7 @@ entry( index = 1994, label = "Cs-(Cds-Cdd-S2d)CbCsSs", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -44524,7 +44524,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -44533,7 +44533,7 @@ entry( index = 1995, label = "Cs-(Cds-Cdd-Cd)CbCsSs", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -44545,7 +44545,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -44554,7 +44554,7 @@ entry( index = 1996, label = "Cs-CtCtCsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} @@ -44564,7 +44564,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -44573,7 +44573,7 @@ entry( index = 1997, label = "Cs-CbCtCsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -44583,7 +44583,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -44592,7 +44592,7 @@ entry( index = 1998, label = "Cs-CbCbCsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -44602,7 +44602,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -44611,7 +44611,7 @@ entry( index = 1999, label = "Cs-CdsCdsCdsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} @@ -44621,7 +44621,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -44630,7 +44630,7 @@ entry( index = 2000, label = "Cs-(Cds-Cd)(Cds-Cd)(Cds-Cd)S2s", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -44643,7 +44643,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -44652,7 +44652,7 @@ entry( index = 2001, label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)S2s", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -44665,7 +44665,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -44674,7 +44674,7 @@ entry( index = 2002, label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd)S2s", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -44687,7 +44687,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -44696,7 +44696,7 @@ entry( index = 2003, label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-S2d)S2s", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} 2 Cd u0 {1,S} {5,D} @@ -44710,7 +44710,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -44719,7 +44719,7 @@ entry( index = 2004, label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)S2s", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} 2 Cd u0 {1,S} {5,D} @@ -44733,7 +44733,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -44742,7 +44742,7 @@ entry( index = 2005, label = "Cs-(Cds-Cds)(Cds-Cdd)(Cds-Cdd)S2s", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -44755,7 +44755,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -44764,7 +44764,7 @@ entry( index = 2006, label = "Cs-(Cds-Cds)(Cds-Cdd-S2d)(Cds-Cdd-S2d)S2s", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} 2 Cd u0 {1,S} {5,D} @@ -44779,7 +44779,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -44788,7 +44788,7 @@ entry( index = 2007, label = "Cs-(Cds-Cds)(Cds-Cdd-S2d)(Cds-Cdd-Cd)S2s", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} 2 Cd u0 {1,S} {5,D} @@ -44803,7 +44803,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -44812,7 +44812,7 @@ entry( index = 2008, label = "Cs-(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)S2s", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} 2 Cd u0 {1,S} {5,D} @@ -44827,7 +44827,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -44836,7 +44836,7 @@ entry( index = 2009, label = "Cs-(Cds-Cdd)(Cds-Cdd)(Cds-Cdd)S2s", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -44849,7 +44849,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -44858,7 +44858,7 @@ entry( index = 2010, label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-S2d)S2s", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {8,S} 2 Cd u0 {1,S} {5,D} @@ -44874,7 +44874,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -44883,7 +44883,7 @@ entry( index = 2011, label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-Cd)S2s", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {8,S} 2 Cd u0 {1,S} {5,D} @@ -44899,7 +44899,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -44908,7 +44908,7 @@ entry( index = 2012, label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)S2s", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {8,S} 2 Cd u0 {1,S} {5,D} @@ -44924,7 +44924,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -44933,7 +44933,7 @@ entry( index = 2013, label = "Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)S2s", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {8,S} 2 Cd u0 {1,S} {5,D} @@ -44949,7 +44949,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -44958,7 +44958,7 @@ entry( index = 2014, label = "Cs-CtCdsCdsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} @@ -44968,7 +44968,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -44977,7 +44977,7 @@ entry( index = 2015, label = "Cs-(Cds-Cd)(Cds-Cd)CtSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -44989,7 +44989,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -44998,7 +44998,7 @@ entry( index = 2016, label = "Cs-(Cds-Cds)(Cds-Cds)CtSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -45010,7 +45010,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -45019,7 +45019,7 @@ entry( index = 2017, label = "Cs-(Cds-Cdd)(Cds-Cds)CtSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -45031,7 +45031,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -45040,7 +45040,7 @@ entry( index = 2018, label = "Cs-(Cds-Cdd-S2d)(Cds-Cds)CtSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -45053,7 +45053,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -45062,7 +45062,7 @@ entry( index = 2019, label = "Cs-(Cds-Cdd-Cd)(Cds-Cds)CtSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -45075,7 +45075,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -45084,7 +45084,7 @@ entry( index = 2020, label = "Cs-(Cds-Cdd)(Cds-Cdd)CtSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -45096,7 +45096,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -45105,7 +45105,7 @@ entry( index = 2021, label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)CtSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -45119,7 +45119,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -45128,7 +45128,7 @@ entry( index = 2022, label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)CtSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -45142,7 +45142,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -45151,7 +45151,7 @@ entry( index = 2023, label = "Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CtSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -45165,7 +45165,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -45174,7 +45174,7 @@ entry( index = 2024, label = "Cs-CbCdsCdsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -45184,7 +45184,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -45193,7 +45193,7 @@ entry( index = 2025, label = "Cs-(Cds-Cd)(Cds-Cd)CbSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -45205,7 +45205,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -45214,7 +45214,7 @@ entry( index = 2026, label = "Cs-(Cds-Cds)(Cds-Cds)CbSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -45226,7 +45226,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -45235,7 +45235,7 @@ entry( index = 2027, label = "Cs-(Cds-Cdd)(Cds-Cds)CbSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -45247,7 +45247,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -45256,7 +45256,7 @@ entry( index = 2028, label = "Cs-(Cds-Cdd-S2d)(Cds-Cds)CbSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -45269,7 +45269,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -45278,7 +45278,7 @@ entry( index = 2029, label = "Cs-(Cds-Cdd-Cd)(Cds-Cds)CbSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -45291,7 +45291,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -45300,7 +45300,7 @@ entry( index = 2030, label = "Cs-(Cds-Cdd)(Cds-Cdd)CbSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -45312,7 +45312,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -45321,7 +45321,7 @@ entry( index = 2031, label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)CbSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -45335,7 +45335,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -45344,7 +45344,7 @@ entry( index = 2032, label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)CbSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -45358,7 +45358,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -45367,7 +45367,7 @@ entry( index = 2033, label = "Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CbSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -45381,7 +45381,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -45390,7 +45390,7 @@ entry( index = 2034, label = "Cs-CtCtCdsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} @@ -45400,7 +45400,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -45409,7 +45409,7 @@ entry( index = 2035, label = "Cs-(Cds-Cd)CtCtSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -45420,7 +45420,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -45429,7 +45429,7 @@ entry( index = 2036, label = "Cs-(Cds-Cds)CtCtSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -45440,7 +45440,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -45449,7 +45449,7 @@ entry( index = 2037, label = "Cs-(Cds-Cdd)CtCtSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -45460,7 +45460,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -45469,7 +45469,7 @@ entry( index = 2038, label = "Cs-(Cds-Cdd-S2d)CtCtSs", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -45481,7 +45481,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -45490,7 +45490,7 @@ entry( index = 2039, label = "Cs-(Cds-Cdd-Cd)CtCtSs", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -45502,7 +45502,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -45511,7 +45511,7 @@ entry( index = 2040, label = "Cs-CbCtCdsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -45521,7 +45521,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -45530,7 +45530,7 @@ entry( index = 2041, label = "Cs-(Cds-Cd)CbCtSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -45541,7 +45541,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -45550,7 +45550,7 @@ entry( index = 2042, label = "Cs-(Cds-Cds)CbCtSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -45561,7 +45561,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -45570,7 +45570,7 @@ entry( index = 2043, label = "Cs-(Cds-Cdd)CbCtSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -45581,7 +45581,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -45590,7 +45590,7 @@ entry( index = 2044, label = "Cs-(Cds-Cdd-S2d)CbCtSs", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -45602,7 +45602,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -45611,7 +45611,7 @@ entry( index = 2045, label = "Cs-(Cds-Cdd-Cd)CbCtSs", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -45623,7 +45623,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -45632,7 +45632,7 @@ entry( index = 2046, label = "Cs-CbCbCdsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -45642,7 +45642,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -45651,7 +45651,7 @@ entry( index = 2047, label = "Cs-(Cds-Cd)CbCbSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -45662,7 +45662,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -45671,7 +45671,7 @@ entry( index = 2048, label = "Cs-(Cds-Cds)CbCbSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -45682,7 +45682,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -45691,7 +45691,7 @@ entry( index = 2049, label = "Cs-(Cds-Cdd)CbCbSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -45702,7 +45702,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -45711,7 +45711,7 @@ entry( index = 2050, label = "Cs-(Cds-Cdd-S2d)CbCbSs", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -45723,7 +45723,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -45732,7 +45732,7 @@ entry( index = 2051, label = "Cs-(Cds-Cdd-Cd)CbCbSs", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -45744,7 +45744,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -45753,7 +45753,7 @@ entry( index = 2052, label = "Cs-CtCtCtSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} @@ -45763,7 +45763,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -45772,7 +45772,7 @@ entry( index = 2053, label = "Cs-CbCtCtSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -45782,7 +45782,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -45791,7 +45791,7 @@ entry( index = 2054, label = "Cs-CbCbCtSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -45801,7 +45801,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -45810,7 +45810,7 @@ entry( index = 2055, label = "Cs-CbCbCbSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -45820,7 +45820,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -45829,7 +45829,7 @@ entry( index = 2056, label = "Cs-C=SCbCsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} @@ -45840,7 +45840,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -45849,7 +45849,7 @@ entry( index = 2057, label = "Cs-C=SCsCsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} @@ -45860,7 +45860,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -45869,7 +45869,7 @@ entry( index = 2058, label = "Cs-C=S(Cds-Cd)(Cds-Cd)S2s", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {8,D} @@ -45882,7 +45882,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -45891,7 +45891,7 @@ entry( index = 2059, label = "Cs-C=S(Cds-Cdd)(Cds-Cdd)S2s", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {8,D} @@ -45904,7 +45904,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -45913,7 +45913,7 @@ entry( index = 2060, label = "Cs-C=S(Cds-Cdd-Cd)(Cds-Cdd-Cd)S2s", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} 2 Cd u0 {1,S} {5,D} @@ -45928,7 +45928,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -45937,7 +45937,7 @@ entry( index = 2061, label = "Cs-C=S(Cds-Cdd-S2d)(Cds-Cdd-Cd)S2s", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} 2 Cd u0 {1,S} {5,D} @@ -45952,7 +45952,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -45961,7 +45961,7 @@ entry( index = 2062, label = "Cs-C=S(Cds-Cdd-S2d)(Cds-Cdd-S2d)S2s", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} 2 Cd u0 {1,S} {5,D} @@ -45976,7 +45976,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -45985,7 +45985,7 @@ entry( index = 2063, label = "Cs-C=S(Cds-Cdd)(Cds-Cds)S2s", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {8,D} @@ -45998,7 +45998,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -46007,7 +46007,7 @@ entry( index = 2064, label = "Cs-C=S(Cds-Cdd-Cd)(Cds-Cds)S2s", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} 2 Cd u0 {1,S} {5,D} @@ -46021,7 +46021,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -46030,7 +46030,7 @@ entry( index = 2065, label = "Cs-C=S(Cds-Cdd-S2d)(Cds-Cds)S2s", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} 2 Cd u0 {1,S} {5,D} @@ -46044,7 +46044,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -46053,7 +46053,7 @@ entry( index = 2066, label = "Cs-C=S(Cds-Cds)(Cds-Cds)S2s", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {8,D} @@ -46066,7 +46066,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -46075,7 +46075,7 @@ entry( index = 2067, label = "Cs-C=S(Cds-Cd)CtSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} @@ -46087,7 +46087,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -46096,7 +46096,7 @@ entry( index = 2068, label = "Cs-C=S(Cds-Cds)CtSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} @@ -46108,7 +46108,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -46117,7 +46117,7 @@ entry( index = 2069, label = "Cs-C=S(Cds-Cdd)CtSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} @@ -46129,7 +46129,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -46138,7 +46138,7 @@ entry( index = 2070, label = "Cs-C=S(Cds-Cdd-S2d)CtSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -46151,7 +46151,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -46160,7 +46160,7 @@ entry( index = 2071, label = "Cs-C=S(Cds-Cdd-Cd)CtSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -46173,7 +46173,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -46182,7 +46182,7 @@ entry( index = 2072, label = "Cs-C=SCtCsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} @@ -46193,7 +46193,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -46202,7 +46202,7 @@ entry( index = 2073, label = "Cs-C=SC=SC=SSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} @@ -46215,7 +46215,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -46224,7 +46224,7 @@ entry( index = 2074, label = "Cs-C=SC=S(Cds-Cd)S2s", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} @@ -46237,7 +46237,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -46246,7 +46246,7 @@ entry( index = 2075, label = "Cs-C=SC=S(Cds-Cds)S2s", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} @@ -46259,7 +46259,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -46268,7 +46268,7 @@ entry( index = 2076, label = "Cs-C=SC=S(Cds-Cdd)S2s", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} @@ -46281,7 +46281,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -46290,7 +46290,7 @@ entry( index = 2077, label = "Cs-C=SC=S(Cds-Cdd-S2d)S2s", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} 2 Cd u0 {1,S} {5,D} @@ -46304,7 +46304,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -46313,7 +46313,7 @@ entry( index = 2078, label = "Cs-C=SC=S(Cds-Cdd-Cd)S2s", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} 2 Cd u0 {1,S} {5,D} @@ -46327,7 +46327,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -46336,7 +46336,7 @@ entry( index = 2079, label = "Cs-C=SCbCbSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} @@ -46347,7 +46347,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -46356,7 +46356,7 @@ entry( index = 2080, label = "Cs-C=SC=SCbSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} @@ -46368,7 +46368,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -46377,7 +46377,7 @@ entry( index = 2081, label = "Cs-C=SC=SCsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} @@ -46389,7 +46389,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -46398,7 +46398,7 @@ entry( index = 2082, label = "Cs-C=SCtCtSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} @@ -46409,7 +46409,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -46418,7 +46418,7 @@ entry( index = 2083, label = "Cs-C=S(Cds-Cd)CbSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} @@ -46430,7 +46430,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -46439,7 +46439,7 @@ entry( index = 2084, label = "Cs-C=S(Cds-Cdd)CbSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} @@ -46451,7 +46451,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -46460,7 +46460,7 @@ entry( index = 2085, label = "Cs-C=S(Cds-Cdd-Cd)CbSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -46473,7 +46473,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -46482,7 +46482,7 @@ entry( index = 2086, label = "Cs-C=S(Cds-Cdd-S2d)CbSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -46495,7 +46495,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -46504,7 +46504,7 @@ entry( index = 2087, label = "Cs-C=S(Cds-Cds)CbSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} @@ -46516,7 +46516,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -46525,7 +46525,7 @@ entry( index = 2088, label = "Cs-C=SCbCtSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} @@ -46536,7 +46536,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -46545,7 +46545,7 @@ entry( index = 2089, label = "Cs-C=SC=SCtSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} @@ -46557,7 +46557,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -46566,7 +46566,7 @@ entry( index = 2090, label = "Cs-C=S(Cds-Cd)CsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} @@ -46578,7 +46578,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -46587,7 +46587,7 @@ entry( index = 2091, label = "Cs-C=S(Cds-Cds)CsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} @@ -46599,7 +46599,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -46608,7 +46608,7 @@ entry( index = 2092, label = "Cs-C=S(Cds-Cdd)CsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} @@ -46620,7 +46620,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -46629,7 +46629,7 @@ entry( index = 2093, label = "Cs-C=S(Cds-Cdd-S2d)CsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -46642,7 +46642,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -46651,7 +46651,7 @@ entry( index = 2094, label = "Cs-C=S(Cds-Cdd-Cd)CsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -46664,7 +46664,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -46673,7 +46673,7 @@ entry( index = 2095, label = "Cs-CCSS", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -46683,7 +46683,7 @@ """, thermo = 'Cs-CsCsSS', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -46692,7 +46692,7 @@ entry( index = 2096, label = "Cs-CsCsSS", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cs u0 {1,S} @@ -46702,7 +46702,7 @@ """, thermo = 'Cs-CsCsS2S2', shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2018""", - longDesc = + longDesc = """ " """, @@ -46711,7 +46711,7 @@ entry( index = 2097, label = "Cs-CsCsS2S2", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cs u0 {1,S} @@ -46726,7 +46726,7 @@ S298 = (-26.78,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -46735,7 +46735,7 @@ entry( index = 2098, label = "Cs-CsCsS6S2", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cs u0 {1,S} @@ -46750,7 +46750,7 @@ S298 = (-21.75,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -46759,7 +46759,7 @@ entry( index = 2099, label = "Cs-CdsCsSsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} @@ -46769,7 +46769,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -46778,7 +46778,7 @@ entry( index = 2100, label = "Cs-(Cds-Cd)CsSsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -46789,7 +46789,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -46798,7 +46798,7 @@ entry( index = 2101, label = "Cs-(Cds-Cds)CsSsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -46809,7 +46809,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -46818,7 +46818,7 @@ entry( index = 2102, label = "Cs-(Cds-Cdd)CsSsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -46829,7 +46829,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -46838,7 +46838,7 @@ entry( index = 2103, label = "Cs-(Cds-Cdd-S2d)CsSsSs", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -46850,7 +46850,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -46859,7 +46859,7 @@ entry( index = 2104, label = "Cs-(Cds-Cdd-Cd)CsSsSs", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -46871,7 +46871,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -46880,7 +46880,7 @@ entry( index = 2105, label = "Cs-CdsCdsSsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} @@ -46890,7 +46890,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -46899,7 +46899,7 @@ entry( index = 2106, label = "Cs-(Cds-Cd)(Cds-Cd)SsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -46911,7 +46911,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -46920,7 +46920,7 @@ entry( index = 2107, label = "Cs-(Cds-Cds)(Cds-Cds)SsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -46932,7 +46932,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -46941,7 +46941,7 @@ entry( index = 2108, label = "Cs-(Cds-Cdd)(Cds-Cds)SsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -46953,7 +46953,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -46962,7 +46962,7 @@ entry( index = 2109, label = "Cs-(Cds-Cdd-S2d)(Cds-Cds)SsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -46975,7 +46975,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -46984,7 +46984,7 @@ entry( index = 2110, label = "Cs-(Cds-Cdd-Cd)(Cds-Cds)SsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -46997,7 +46997,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -47006,7 +47006,7 @@ entry( index = 2111, label = "Cs-(Cds-Cdd)(Cds-Cdd)SsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -47018,7 +47018,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -47027,7 +47027,7 @@ entry( index = 2112, label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)SsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -47041,7 +47041,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -47050,7 +47050,7 @@ entry( index = 2113, label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)SsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -47064,7 +47064,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -47073,7 +47073,7 @@ entry( index = 2114, label = "Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)SsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -47087,7 +47087,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -47096,7 +47096,7 @@ entry( index = 2115, label = "Cs-CtCsSsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} @@ -47106,7 +47106,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -47115,7 +47115,7 @@ entry( index = 2116, label = "Cs-CtCdsSsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} @@ -47125,7 +47125,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -47134,7 +47134,7 @@ entry( index = 2117, label = "Cs-(Cds-Cd)CtSsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -47145,7 +47145,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -47154,7 +47154,7 @@ entry( index = 2118, label = "Cs-(Cds-Cds)CtSsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -47165,7 +47165,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -47174,7 +47174,7 @@ entry( index = 2119, label = "Cs-(Cds-Cdd)CtSsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -47185,7 +47185,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -47194,7 +47194,7 @@ entry( index = 2120, label = "Cs-(Cds-Cdd-S2d)CtSsSs", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -47206,7 +47206,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -47215,7 +47215,7 @@ entry( index = 2121, label = "Cs-(Cds-Cdd-Cd)CtSsSs", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -47227,7 +47227,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -47236,7 +47236,7 @@ entry( index = 2122, label = "Cs-CtCtSsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} @@ -47246,7 +47246,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -47255,7 +47255,7 @@ entry( index = 2123, label = "Cs-CbCsSsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -47265,7 +47265,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -47274,7 +47274,7 @@ entry( index = 2124, label = "Cs-CbCdsSsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -47284,7 +47284,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -47293,7 +47293,7 @@ entry( index = 2125, label = "Cs-(Cds-Cd)CbSsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -47304,7 +47304,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -47313,7 +47313,7 @@ entry( index = 2126, label = "Cs-(Cds-Cds)CbSsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -47324,7 +47324,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -47333,7 +47333,7 @@ entry( index = 2127, label = "Cs-(Cds-Cdd)CbSsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -47344,7 +47344,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -47353,7 +47353,7 @@ entry( index = 2128, label = "Cs-(Cds-Cdd-S2d)CbSsSs", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -47365,7 +47365,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -47374,7 +47374,7 @@ entry( index = 2129, label = "Cs-(Cds-Cdd-Cd)CbSsSs", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -47386,7 +47386,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -47395,7 +47395,7 @@ entry( index = 2130, label = "Cs-CbCtSsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -47405,7 +47405,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -47414,7 +47414,7 @@ entry( index = 2131, label = "Cs-CbCbSsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -47424,7 +47424,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -47433,7 +47433,7 @@ entry( index = 2132, label = "Cs-C=SCsSsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} @@ -47444,7 +47444,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -47453,7 +47453,7 @@ entry( index = 2133, label = "Cs-C=S(Cds-Cd)SsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} @@ -47465,7 +47465,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -47474,7 +47474,7 @@ entry( index = 2134, label = "Cs-C=S(Cds-Cdd)SsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} @@ -47486,7 +47486,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -47495,7 +47495,7 @@ entry( index = 2135, label = "Cs-C=S(Cds-Cdd-Cd)SsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -47508,7 +47508,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -47517,7 +47517,7 @@ entry( index = 2136, label = "Cs-C=S(Cds-Cdd-S2d)SsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -47530,7 +47530,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -47539,7 +47539,7 @@ entry( index = 2137, label = "Cs-C=S(Cds-Cds)SsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} @@ -47551,7 +47551,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -47560,7 +47560,7 @@ entry( index = 2138, label = "Cs-C=SC=SSsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} @@ -47572,7 +47572,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -47581,7 +47581,7 @@ entry( index = 2139, label = "Cs-C=SCbSsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} @@ -47592,7 +47592,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -47601,7 +47601,7 @@ entry( index = 2140, label = "Cs-C=SCtSsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} @@ -47612,7 +47612,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -47621,7 +47621,7 @@ entry( index = 2141, label = "Cs-CSsSsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -47631,7 +47631,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -47640,7 +47640,7 @@ entry( index = 2142, label = "Cs-CsSsSsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cs u0 {1,S} @@ -47655,7 +47655,7 @@ S298 = (-23.39,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -47664,7 +47664,7 @@ entry( index = 2143, label = "Cs-CdsSsSsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} @@ -47674,7 +47674,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -47683,7 +47683,7 @@ entry( index = 2144, label = "Cs-(Cds-Cd)SsSsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -47694,7 +47694,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -47703,7 +47703,7 @@ entry( index = 2145, label = "Cs-(Cds-Cds)SsSsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -47714,7 +47714,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -47723,7 +47723,7 @@ entry( index = 2146, label = "Cs-(Cds-Cdd)SsSsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -47734,7 +47734,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -47743,7 +47743,7 @@ entry( index = 2147, label = "Cs-(Cds-Cdd-S2d)SsSsSs", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -47755,7 +47755,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -47764,7 +47764,7 @@ entry( index = 2148, label = "Cs-(Cds-Cdd-Cd)SsSsSs", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -47776,7 +47776,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -47785,7 +47785,7 @@ entry( index = 2149, label = "Cs-CtSsSsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} @@ -47795,7 +47795,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -47804,7 +47804,7 @@ entry( index = 2150, label = "Cs-CbSsSsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -47814,7 +47814,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -47823,7 +47823,7 @@ entry( index = 2151, label = "Cs-C=SSsSsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} @@ -47834,7 +47834,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -47843,7 +47843,7 @@ entry( index = 2152, label = "Cs-SsSsSsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 S2s u0 {1,S} @@ -47858,7 +47858,7 @@ S298 = (-20.45,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -47867,7 +47867,7 @@ entry( index = 2153, label = "Cs-CSSH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -47877,7 +47877,7 @@ """, thermo = 'Cs-CsSSH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -47886,7 +47886,7 @@ entry( index = 2154, label = "Cs-CsSSH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cs u0 {1,S} @@ -47896,7 +47896,7 @@ """, thermo = 'Cs-CsS2S2H', shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2018""", - longDesc = + longDesc = """ " """, @@ -47905,7 +47905,7 @@ entry( index = 2155, label = "Cs-CsS2S2H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cs u0 {1,S} @@ -47920,7 +47920,7 @@ S298 = (-4.77,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -47929,7 +47929,7 @@ entry( index = 2156, label = "Cs-CsS4S2H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cs u0 {1,S} @@ -47944,7 +47944,7 @@ S298 = (-14.28,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -47953,7 +47953,7 @@ entry( index = 2157, label = "Cs-CsS6S2H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cs u0 {1,S} @@ -47968,7 +47968,7 @@ S298 = (-6.26,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -47977,7 +47977,7 @@ entry( index = 2158, label = "Cs-CdsSsSsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} @@ -47987,7 +47987,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -47996,7 +47996,7 @@ entry( index = 2159, label = "Cs-(Cds-Cd)SsSsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -48007,7 +48007,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -48016,7 +48016,7 @@ entry( index = 2160, label = "Cs-(Cds-Cds)SsSsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -48027,7 +48027,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -48036,7 +48036,7 @@ entry( index = 2161, label = "Cs-(Cds-Cdd)SsSsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -48047,7 +48047,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -48056,7 +48056,7 @@ entry( index = 2162, label = "Cs-(Cds-Cdd-S2d)SsSsH", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -48068,7 +48068,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -48077,7 +48077,7 @@ entry( index = 2163, label = "Cs-(Cds-Cdd-Cd)SsSsH", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -48089,7 +48089,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -48098,7 +48098,7 @@ entry( index = 2164, label = "Cs-CtSsSsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} @@ -48108,7 +48108,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -48117,7 +48117,7 @@ entry( index = 2165, label = "Cs-CbSsSsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -48127,7 +48127,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -48136,7 +48136,7 @@ entry( index = 2166, label = "Cs-C=SSsSsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} @@ -48147,7 +48147,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -48156,7 +48156,7 @@ entry( index = 2167, label = "Cs-CCSH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -48166,7 +48166,7 @@ """, thermo = 'Cs-CsCsSH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -48175,7 +48175,7 @@ entry( index = 2168, label = "Cs-CsCsSH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cs u0 {1,S} @@ -48185,7 +48185,7 @@ """, thermo = 'Cs-CsCsS2H', shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2018""", - longDesc = + longDesc = """ " """, @@ -48194,7 +48194,7 @@ entry( index = 2169, label = "Cs-CsCsS2H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cs u0 {1,S} @@ -48209,7 +48209,7 @@ S298 = (-7.17,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -48218,7 +48218,7 @@ entry( index = 2170, label = "Cs-CsCsS4H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cs u0 {1,S} @@ -48233,7 +48233,7 @@ S298 = (-7.24,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -48242,7 +48242,7 @@ entry( index = 2171, label = "Cs-CsCsS6H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cs u0 {1,S} @@ -48257,7 +48257,7 @@ S298 = (-5.67,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -48266,7 +48266,7 @@ entry( index = 2172, label = "Cs-CdsCsSH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 [Cd,CO] u0 {1,S} @@ -48276,7 +48276,7 @@ """, thermo = 'Cs-(Cds-Cd)CsSsH', shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2018""", - longDesc = + longDesc = """ " """, @@ -48285,7 +48285,7 @@ entry( index = 2173, label = "Cs-CdsCsS4H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 [Cd,CO] u0 {1,S} @@ -48300,7 +48300,7 @@ S298 = (-1.82552,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -48309,7 +48309,7 @@ entry( index = 2174, label = "Cs-(Cds-Cd)CsSsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -48320,7 +48320,7 @@ """, thermo = 'Cs-(Cds-Cds)CsSsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -48329,7 +48329,7 @@ entry( index = 2175, label = "Cs-(Cds-Cds)CsSsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -48345,7 +48345,7 @@ S298 = (-9.71,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ """, @@ -48354,7 +48354,7 @@ entry( index = 2176, label = "Cs-(Cds-Cdd)CsSsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -48365,7 +48365,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -48374,7 +48374,7 @@ entry( index = 2177, label = "Cs-(Cds-Cdd-S2d)CsSsH", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -48386,7 +48386,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -48395,7 +48395,7 @@ entry( index = 2178, label = "Cs-(Cds-Cdd-Cd)CsSsH", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -48407,7 +48407,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -48416,7 +48416,7 @@ entry( index = 2179, label = "Cs-CdsCdsSsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} @@ -48426,7 +48426,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -48435,7 +48435,7 @@ entry( index = 2180, label = "Cs-(Cds-Cd)(Cds-Cd)SsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -48447,7 +48447,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -48456,7 +48456,7 @@ entry( index = 2181, label = "Cs-(Cds-Cds)(Cds-Cds)SsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -48468,7 +48468,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -48477,7 +48477,7 @@ entry( index = 2182, label = "Cs-(Cds-Cdd)(Cds-Cds)SsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -48489,7 +48489,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -48498,7 +48498,7 @@ entry( index = 2183, label = "Cs-(Cds-Cdd-S2d)(Cds-Cds)SsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -48511,7 +48511,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -48520,7 +48520,7 @@ entry( index = 2184, label = "Cs-(Cds-Cdd-Cd)(Cds-Cds)SsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -48533,7 +48533,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -48542,7 +48542,7 @@ entry( index = 2185, label = "Cs-(Cds-Cdd)(Cds-Cdd)SsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -48554,7 +48554,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -48563,7 +48563,7 @@ entry( index = 2186, label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)SsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -48577,7 +48577,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -48586,7 +48586,7 @@ entry( index = 2187, label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)SsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -48600,7 +48600,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -48609,7 +48609,7 @@ entry( index = 2188, label = "Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)SsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -48623,7 +48623,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -48632,7 +48632,7 @@ entry( index = 2189, label = "Cs-CtCsSsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} @@ -48647,7 +48647,7 @@ S298 = (-6.16,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -48656,7 +48656,7 @@ entry( index = 2190, label = "Cs-CtCdsSsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} @@ -48666,7 +48666,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -48675,7 +48675,7 @@ entry( index = 2191, label = "Cs-(Cds-Cd)CtSsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -48686,7 +48686,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -48695,7 +48695,7 @@ entry( index = 2192, label = "Cs-(Cds-Cds)CtSsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -48706,7 +48706,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -48715,7 +48715,7 @@ entry( index = 2193, label = "Cs-(Cds-Cdd)CtSsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -48726,7 +48726,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -48735,7 +48735,7 @@ entry( index = 2194, label = "Cs-(Cds-Cdd-S2d)CtSsH", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -48747,7 +48747,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -48756,7 +48756,7 @@ entry( index = 2195, label = "Cs-(Cds-Cdd-Cd)CtSsH", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -48768,7 +48768,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -48777,7 +48777,7 @@ entry( index = 2196, label = "Cs-CtCtSsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} @@ -48787,7 +48787,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -48796,7 +48796,7 @@ entry( index = 2197, label = "Cs-CbCsSsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -48811,7 +48811,7 @@ S298 = (-9,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -48820,7 +48820,7 @@ entry( index = 2198, label = "Cs-CbCdsSsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -48830,7 +48830,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -48839,7 +48839,7 @@ entry( index = 2199, label = "Cs-(Cds-Cd)CbSsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -48850,7 +48850,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -48859,7 +48859,7 @@ entry( index = 2200, label = "Cs-(Cds-Cds)CbSsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -48870,7 +48870,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -48879,7 +48879,7 @@ entry( index = 2201, label = "Cs-(Cds-Cdd)CbSsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -48890,7 +48890,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -48899,7 +48899,7 @@ entry( index = 2202, label = "Cs-(Cds-Cdd-S2d)CbSsH", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -48911,7 +48911,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -48920,7 +48920,7 @@ entry( index = 2203, label = "Cs-(Cds-Cdd-Cd)CbSsH", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -48932,7 +48932,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -48941,7 +48941,7 @@ entry( index = 2204, label = "Cs-CbCtSsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -48951,7 +48951,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -48960,7 +48960,7 @@ entry( index = 2205, label = "Cs-CbCbSsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -48970,7 +48970,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -48979,7 +48979,7 @@ entry( index = 2206, label = "Cs-C=SCbSsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} @@ -48990,7 +48990,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -48999,7 +48999,7 @@ entry( index = 2207, label = "Cs-C=SC=SSsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} @@ -49011,7 +49011,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -49020,7 +49020,7 @@ entry( index = 2208, label = "Cs-C=SCsSsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} @@ -49036,7 +49036,7 @@ S298 = (-10.23,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -49045,7 +49045,7 @@ entry( index = 2209, label = "Cs-C=SCtSsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} @@ -49056,7 +49056,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -49065,7 +49065,7 @@ entry( index = 2210, label = "Cs-C=S(Cds-Cd)SsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} @@ -49077,7 +49077,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -49086,7 +49086,7 @@ entry( index = 2211, label = "Cs-C=S(Cds-Cdd)SsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} @@ -49098,7 +49098,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -49107,7 +49107,7 @@ entry( index = 2212, label = "Cs-C=S(Cds-Cdd-Cd)SsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -49120,7 +49120,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -49129,7 +49129,7 @@ entry( index = 2213, label = "Cs-C=S(Cds-Cdd-S2d)SsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -49142,7 +49142,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -49151,7 +49151,7 @@ entry( index = 2214, label = "Cs-C=S(Cds-Cds)SsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} @@ -49163,7 +49163,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -49172,7 +49172,7 @@ entry( index = 2215, label = "Cs-CSHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -49182,7 +49182,7 @@ """, thermo = 'Cs-CsSHH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -49191,7 +49191,7 @@ entry( index = 2216, label = "Cs-CsSHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cs u0 {1,S} @@ -49201,7 +49201,7 @@ """, thermo = 'Cs-CsS2HH', shortDesc = """""", - longDesc = + longDesc = """ " """, @@ -49210,7 +49210,7 @@ entry( index = 2217, label = "Cs-CsS2HH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cs u0 {1,S} @@ -49225,7 +49225,7 @@ S298 = (14.5,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -49234,7 +49234,7 @@ entry( index = 2218, label = "Cs-CsS4HH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cs u0 {1,S} @@ -49249,7 +49249,7 @@ S298 = (12.35,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -49258,7 +49258,7 @@ entry( index = 2219, label = "Cs-CsS6HH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cs u0 {1,S} @@ -49273,7 +49273,7 @@ S298 = (19.66,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -49282,7 +49282,7 @@ entry( index = 2220, label = "Cs-CdsSsHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} @@ -49297,7 +49297,7 @@ S298 = (12.31,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -49306,7 +49306,7 @@ entry( index = 2221, label = "Cs-(Cds-Cd)SsHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -49317,7 +49317,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -49326,7 +49326,7 @@ entry( index = 2222, label = "Cs-(Cds-Cds)SsHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -49337,7 +49337,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -49346,7 +49346,7 @@ entry( index = 2223, label = "Cs-(CdH)(Cs)CdS2sHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} {7,S} @@ -49364,7 +49364,7 @@ S298 = (55.6471,'J/(mol*K)','+|-',2.08819), ), shortDesc = """Group added & fitted from RMG thermo libraries by Hao-Wei Pang""", - longDesc = + longDesc = """ Fitted from following species using Ridge regression @@ -49375,7 +49375,7 @@ entry( index = 2224, label = "Cs-(Cds-Cdd)SsHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -49386,7 +49386,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -49395,7 +49395,7 @@ entry( index = 2225, label = "Cs-(Cds-Cdd-S2d)SsHH", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -49407,7 +49407,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -49416,7 +49416,7 @@ entry( index = 2226, label = "Cs-(Cds-Cdd-Cd)SsHH", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -49428,7 +49428,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -49437,7 +49437,7 @@ entry( index = 2227, label = "Cs-CtSsHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} @@ -49452,7 +49452,7 @@ S298 = (15.23,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -49461,7 +49461,7 @@ entry( index = 2228, label = "Cs-CbSsHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -49476,7 +49476,7 @@ S298 = (12.86,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -49485,7 +49485,7 @@ entry( index = 2229, label = "Cs-C=SSsHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} @@ -49501,7 +49501,7 @@ S298 = (11.36,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -49510,7 +49510,7 @@ entry( index = 2230, label = "Cs-CIHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -49525,7 +49525,7 @@ S298 = (43,'cal/(mol*K)'), ), shortDesc = """C-(I)(H)2(C) BENSON""", - longDesc = + longDesc = """ Thermochemical Kinetics 2nd Ed., by Sidney Benson (Table A4, p.280) Cpdata at 1500K = Cpdata at 1000K + 1.4 @@ -49535,7 +49535,7 @@ entry( index = 2231, label = "Cs-CIIH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -49550,7 +49550,7 @@ S298 = (54.6,'cal/(mol*K)'), ), shortDesc = """C-(I)2(C)(H) BENSON""", - longDesc = + longDesc = """ Thermochemical Kinetics 2nd Ed., by Sidney Benson (Table A4, p.280) Cpdata from 600 to 1500K estimated (base on entry 2088) @@ -49560,7 +49560,7 @@ entry( index = 2232, label = "Cs-CCIH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -49575,7 +49575,7 @@ S298 = (21.3,'cal/(mol*K)'), ), shortDesc = """C-(I)(H)(C)2 BENSON""", - longDesc = + longDesc = """ Thermochemical Kinetics 2nd Ed., by Sidney Benson (Table A4, p.280) Cpdata at 1500K = Cpdata at 1000K + 0.6 @@ -49585,7 +49585,7 @@ entry( index = 2233, label = "Cs-CCCI", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -49600,7 +49600,7 @@ S298 = (0,'cal/(mol*K)'), ), shortDesc = """C-(I)(C)3 BENSON""", - longDesc = + longDesc = """ Thermochemical Kinetics 2nd Ed., by Sidney Benson (Table A4, p.280) Cpdata from 400 to 1500K estimated (base on entry 2092) @@ -49610,7 +49610,7 @@ entry( index = 2234, label = "Cs-HHNN", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 N u0 {1,S} @@ -49625,7 +49625,7 @@ S298 = (8.38663,'cal/(mol*K)','+|-',1.94699), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -49637,7 +49637,7 @@ entry( index = 2235, label = "Cs-HNNN", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 N u0 {1,S} @@ -49652,7 +49652,7 @@ S298 = (-13.0866,'cal/(mol*K)','+|-',3.1081), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -49664,7 +49664,7 @@ entry( index = 2236, label = "Cs-NNNN", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 N u0 {1,S} @@ -49679,7 +49679,7 @@ S298 = (-46.5692,'cal/(mol*K)','+|-',5.39696), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -49690,7 +49690,7 @@ entry( index = 2237, label = "Cs-N3sdN3sdN3sdN3sd", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 [N3s,N3d] u0 {1,S} @@ -49705,7 +49705,7 @@ S298 = (-36.82,'cal/(mol*K)','+|-',4.96963), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -49716,7 +49716,7 @@ entry( index = 2238, label = "Cs-HHNO", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 [O2s,O0sc] u0 {1,S} @@ -49731,7 +49731,7 @@ S298 = (6.33483,'cal/(mol*K)','+|-',1.02092), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -49742,7 +49742,7 @@ entry( index = 2239, label = "Cs-HHO(NO)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 N u0 {1,S} {6,D} @@ -49758,7 +49758,7 @@ S298 = (1.91765,'cal/(mol*K)','+|-',2.0856), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -49769,7 +49769,7 @@ entry( index = 2240, label = "Cs-HNNO", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 [O2s,O0sc] u0 {1,S} @@ -49784,7 +49784,7 @@ S298 = (-17.367,'cal/(mol*K)','+|-',2.20091), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -49795,7 +49795,7 @@ entry( index = 2241, label = "Cs-NNNO", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 [O2s,O0sc] u0 {1,S} @@ -49810,7 +49810,7 @@ S298 = (-33.7236,'cal/(mol*K)','+|-',4.20667), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -49821,7 +49821,7 @@ entry( index = 2242, label = "Cs-HNOO", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 [O2s,O0sc] u0 {1,S} @@ -49836,7 +49836,7 @@ S298 = (-19.4679,'cal/(mol*K)','+|-',1.47926), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -49847,7 +49847,7 @@ entry( index = 2243, label = "Cs-HOO(NO)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 N u0 {1,S} {6,D} @@ -49863,7 +49863,7 @@ S298 = (-20.5641,'cal/(mol*K)','+|-',3.18035), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -49874,7 +49874,7 @@ entry( index = 2244, label = "Cs-NNOO", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 [O2s,O0sc] u0 {1,S} @@ -49889,7 +49889,7 @@ S298 = (-39.4234,'cal/(mol*K)','+|-',3.56304), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -49900,7 +49900,7 @@ entry( index = 2245, label = "Cs-CHHN", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -49915,7 +49915,7 @@ S298 = (8.99137,'cal/(mol*K)','+|-',1.0836), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -49927,7 +49927,7 @@ entry( index = 2246, label = "Cs-N5dcCsHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 N5dc u0 {1,S} @@ -49942,7 +49942,7 @@ S298 = (0,'cal/(mol*K)'), ), shortDesc = """""", - longDesc = + longDesc = """ """, @@ -49951,7 +49951,7 @@ entry( index = 2247, label = "Cs-(N5dcOdO0sc)CsHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 N5dc u0 {1,S} {6,D} {7,S} @@ -49968,7 +49968,7 @@ S298 = (8.12434,'cal/(mol*K)','+|-',1.28256), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -49981,7 +49981,7 @@ entry( index = 2248, label = "Cs-N3dCsHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 N3d u0 {1,S} @@ -49996,7 +49996,7 @@ S298 = (8.21727,'cal/(mol*K)','+|-',1.42464), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -50009,7 +50009,7 @@ entry( index = 2249, label = "Cs-(N3dCd)CsHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 N3d u0 {1,S} {6,D} @@ -50025,7 +50025,7 @@ S298 = (9.49076,'cal/(mol*K)','+|-',1.7951), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -50036,7 +50036,7 @@ entry( index = 2250, label = "Cs-(N3dN3d)CsHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 N3d u0 {1,S} {6,D} @@ -50052,7 +50052,7 @@ S298 = (16.1014,'cal/(mol*K)','+|-',1.1662), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -50063,7 +50063,7 @@ entry( index = 2251, label = "Cs-N3dCOHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} @@ -50079,7 +50079,7 @@ S298 = (5.43806,'cal/(mol*K)','+|-',2.34656), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -50090,7 +50090,7 @@ entry( index = 2252, label = "Cs-N3dCdHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 N3d u0 {1,S} @@ -50105,7 +50105,7 @@ S298 = (9.79685,'cal/(mol*K)','+|-',1.80988), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -50116,7 +50116,7 @@ entry( index = 2253, label = "Cs-N3dCtHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 N3d u0 {1,S} @@ -50131,7 +50131,7 @@ S298 = (10.3307,'cal/(mol*K)','+|-',1.69334), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -50142,7 +50142,7 @@ entry( index = 2254, label = "Cs-NCsHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 N u0 {1,S} @@ -50157,7 +50157,7 @@ S298 = (7.54475,'cal/(mol*K)','+|-',1.80245), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -50168,7 +50168,7 @@ entry( index = 2255, label = "Cs-N3sCsHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 N3s u0 {1,S} @@ -50183,7 +50183,7 @@ S298 = (9.83938,'cal/(mol*K)','+|-',0.993741), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -50197,7 +50197,7 @@ entry( index = 2256, label = "Cs-CHNN", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -50212,7 +50212,7 @@ S298 = (-12.1951,'cal/(mol*K)','+|-',2.48729), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -50223,7 +50223,7 @@ entry( index = 2257, label = "Cs-NNCsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 N u0 {1,S} @@ -50238,7 +50238,7 @@ S298 = (-13.9066,'cal/(mol*K)','+|-',2.13065), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -50250,7 +50250,7 @@ entry( index = 2258, label = "Cs-CNNN", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -50265,7 +50265,7 @@ S298 = (-38.6482,'cal/(mol*K)','+|-',3.64312), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -50277,7 +50277,7 @@ entry( index = 2259, label = "Cs-CN3dsN3dsN3ds", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -50292,7 +50292,7 @@ S298 = (-32.8429,'cal/(mol*K)','+|-',4.20667), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -50303,7 +50303,7 @@ entry( index = 2260, label = "Cs-CHNO", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -50318,7 +50318,7 @@ S298 = (-15.8961,'cal/(mol*K)','+|-',1.22465), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -50329,7 +50329,7 @@ entry( index = 2261, label = "Cs-CNNO", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -50344,7 +50344,7 @@ S298 = (-38.7231,'cal/(mol*K)','+|-',3.56304), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -50355,7 +50355,7 @@ entry( index = 2262, label = "Cs-CNOO", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -50370,7 +50370,7 @@ S298 = (-37.0406,'cal/(mol*K)','+|-',3.11364), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -50381,7 +50381,7 @@ entry( index = 2263, label = "Cs-CCHN", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -50391,7 +50391,7 @@ """, thermo = None, shortDesc = """Derived from nitrogen species in RMG thermo libraries""", - longDesc = + longDesc = """ """, @@ -50400,7 +50400,7 @@ entry( index = 2264, label = "Cs-N3dCsCsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 N3d u0 {1,S} @@ -50415,7 +50415,7 @@ S298 = (-13.2562,'cal/(mol*K)','+|-',2.34011), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -50426,7 +50426,7 @@ entry( index = 2265, label = "Cs-(N3dN3d)CsCsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 N3d u0 {1,S} {6,D} @@ -50442,7 +50442,7 @@ S298 = (-4.24004,'cal/(mol*K)','+|-',2.98877), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -50453,7 +50453,7 @@ entry( index = 2266, label = "Cs-NCsCsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 N u0 {1,S} @@ -50468,7 +50468,7 @@ S298 = (-10.3844,'cal/(mol*K)','+|-',3.1231), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -50479,7 +50479,7 @@ entry( index = 2267, label = "Cs-N5dcCsCsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 N5dc u0 {1,S} @@ -50494,7 +50494,7 @@ S298 = (-14.4091,'cal/(mol*K)','+|-',1.44), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library| Number of Species @@ -50505,7 +50505,7 @@ entry( index = 2268, label = "Cs-N3sCsCsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 N3s u0 {1,S} @@ -50520,7 +50520,7 @@ S298 = (-12.3648,'cal/(mol*K)','+|-',1.10973), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -50533,7 +50533,7 @@ entry( index = 2269, label = "Cs-NCsCdtH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 N u0 {1,S} @@ -50548,7 +50548,7 @@ S298 = (-12.7763,'cal/(mol*K)','+|-',1.97923), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -50559,7 +50559,7 @@ entry( index = 2270, label = "Cs-CsN3sH(Cds-O2d)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} @@ -50575,7 +50575,7 @@ S298 = (-14.8221,'cal/(mol*K)','+|-',1.81786), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -50588,7 +50588,7 @@ entry( index = 2271, label = "Cs-CsN3sH(Cds-N3d)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -50604,7 +50604,7 @@ S298 = (-10.9785,'cal/(mol*K)','+|-',3.14561), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -50615,7 +50615,7 @@ entry( index = 2272, label = "Cs-CCNN", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -50625,7 +50625,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -50634,7 +50634,7 @@ entry( index = 2273, label = "Cs-NNCsCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 N u0 {1,S} @@ -50649,7 +50649,7 @@ S298 = (-30.36,'cal/(mol*K)','+|-',3.56304), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -50660,7 +50660,7 @@ entry( index = 2274, label = "Cs-N5dcN5dcCsCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 N5dc u0 {1,S} @@ -50675,7 +50675,7 @@ S298 = (-35.9117,'cal/(mol*K)','+|-',3.71521), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -50686,7 +50686,7 @@ entry( index = 2275, label = "Cs-CCNO", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -50701,7 +50701,7 @@ S298 = (-32.7147,'cal/(mol*K)','+|-',3.11364), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -50712,7 +50712,7 @@ entry( index = 2276, label = "Cs-CCCN", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -50727,7 +50727,7 @@ S298 = (-31.1732,'cal/(mol*K)','+|-',1.96384), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -50738,7 +50738,7 @@ entry( index = 2277, label = "Cs-N5dcCsCsCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 N5dc u0 {1,S} @@ -50753,7 +50753,7 @@ S298 = (-32.7727,'cal/(mol*K)','+|-',1.73864), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library| Number of Species @@ -50764,7 +50764,7 @@ entry( index = 2278, label = "Cs-N3dCsCsCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 N3d u0 {1,S} @@ -50779,7 +50779,7 @@ S298 = (-30.0664,'cal/(mol*K)','+|-',3.20854), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library| Number of Species @@ -50790,7 +50790,7 @@ entry( index = 2279, label = "Cs-(N3dN3d)CsCsCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 N3d u0 {1,S} {6,D} @@ -50806,7 +50806,7 @@ S298 = (-34.7,'cal/(mol*K)'), ), shortDesc = """""", - longDesc = + longDesc = """ """, @@ -50815,7 +50815,7 @@ entry( index = 2280, label = "Cs-NCsCsCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 N u0 {1,S} @@ -50825,7 +50825,7 @@ """, thermo = 'Cs-N3sCsCsCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -50834,7 +50834,7 @@ entry( index = 2281, label = "Cs-N3sCsCsCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 N3s u0 {1,S} @@ -50849,7 +50849,7 @@ S298 = (-37.0622,'cal/(mol*K)','+|-',1.27107), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -50862,7 +50862,7 @@ entry( index = 2282, label = "Cs-NCCtCt", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 N u0 {1,S} @@ -50872,7 +50872,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -50881,7 +50881,7 @@ entry( index = 2283, label = "Cs-NHHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 N u0 {1,S} @@ -50891,7 +50891,7 @@ """, thermo = 'Cs-N3sHHH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -50900,7 +50900,7 @@ entry( index = 2284, label = "Cs-N3dHHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 N3d u0 {1,S} @@ -50915,7 +50915,7 @@ S298 = (30.8015,'cal/(mol*K)','+|-',2.07794), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -50927,7 +50927,7 @@ entry( index = 2285, label = "Cs-(N3dCd)HHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 N3d u0 {1,S} {6,D} @@ -50943,7 +50943,7 @@ S298 = (31.251,'cal/(mol*K)','+|-',1.33457), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -50954,7 +50954,7 @@ entry( index = 2286, label = "Cs-(N3dN3d)HHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 N3d u0 {1,S} {6,D} @@ -50970,7 +50970,7 @@ S298 = (37.2817,'cal/(mol*K)','+|-',0.704307), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -50981,7 +50981,7 @@ entry( index = 2287, label = "Cs-N3sHHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 N3s u0 {1,S} @@ -50996,7 +50996,7 @@ S298 = (31.5835,'cal/(mol*K)','+|-',1.02488), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -51011,7 +51011,7 @@ entry( index = 2288, label = "Cs-N5sdtcHHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 [N5sc,N5dc,N5tc] u0 {1,S} @@ -51026,7 +51026,7 @@ S298 = (27.8734,'cal/(mol*K)','+|-',1.88425), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -51038,7 +51038,7 @@ entry( index = 2289, label = "Cs-N1sHHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 H u0 {1,S} @@ -51053,7 +51053,7 @@ S298 = (82.5804,'J/(mol*K)','+|-',2.08819), ), shortDesc = """Group added & fitted from RMG thermo libraries by Hao-Wei Pang""", - longDesc = + longDesc = """ Fitted from following species using Ridge regression @@ -51064,13 +51064,13 @@ entry( index = 2290, label = "O", - group = + group = """ 1 * O u0 """, thermo = 'O2s-CsCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -51079,7 +51079,7 @@ entry( index = 2291, label = "O0sc", - group = + group = """ 1 * O0sc u0 """, @@ -51090,7 +51090,7 @@ S298 = (0,'cal/(mol*K)'), ), shortDesc = """""", - longDesc = + longDesc = """ This should be 0 since we account for this atom with neighbor at the center @@ -51100,7 +51100,7 @@ entry( index = 2292, label = "O0sc-S4sc", - group = + group = """ 1 S4sc u0 {2,S} 2 * O0sc u0 p3 c-1 {1,S} @@ -51112,7 +51112,7 @@ S298 = (50.6823,'J/(mol*K)','+|-',0.417639), ), shortDesc = """Group added & fitted from RMG thermo libraries by Hao-Wei Pang""", - longDesc = + longDesc = """ Fitted from following species using Ridge regression @@ -51123,7 +51123,7 @@ entry( index = 2293, label = "Oa(S)", - group = + group = """ 1 * O u0 p3 c0 """, @@ -51134,7 +51134,7 @@ S298 = (34.25,'cal/(mol*K)'), ), shortDesc = """PrimaryTHermoLibrary""", - longDesc = + longDesc = """ H298: ATcT version 1.110 level of theory energy: CCSD(T)F12A/cc-pVQZ-F12//CCSD(T)/cc-pVQZ @@ -51145,13 +51145,13 @@ entry( index = 2294, label = "O2d", - group = + group = """ 1 * O2d u0 """, thermo = 'O2d-Cd', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -51160,7 +51160,7 @@ entry( index = 2295, label = "O2d-Cd", - group = + group = """ 1 * O2d u0 {2,D} 2 CO u0 {1,D} @@ -51172,7 +51172,7 @@ S298 = (0,'cal/(mol*K)'), ), shortDesc = """In this case the C is treated as the central atom""", - longDesc = + longDesc = """ """, @@ -51181,7 +51181,7 @@ entry( index = 2296, label = "O2d-O2d", - group = + group = """ 1 * O2d u0 {2,D} 2 O2d u0 {1,D} @@ -51193,7 +51193,7 @@ S298 = (24.085,'cal/(mol*K)'), ), shortDesc = """A. Vandeputte""", - longDesc = + longDesc = """ """, @@ -51202,7 +51202,7 @@ entry( index = 2297, label = "O2d-Sd", - group = + group = """ 1 * O2d u0 {2,D} 2 S ux {1,D} @@ -51214,7 +51214,7 @@ S298 = (0,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " Inferred from a least squares fit from 40 species mostly calculated at cbsqb3, 4/2017, Ryan Gillis @@ -51224,7 +51224,7 @@ entry( index = 2298, label = "O2d-N3d", - group = + group = """ 1 * O2d u0 {2,D} 2 N3d u0 {1,D} @@ -51236,7 +51236,7 @@ S298 = (0,'cal/(mol*K)'), ), shortDesc = """""", - longDesc = + longDesc = """ """, @@ -51245,7 +51245,7 @@ entry( index = 2299, label = "O2d-N5dc", - group = + group = """ 1 * O2d u0 {2,D} 2 N5dc u0 {1,D} @@ -51257,7 +51257,7 @@ S298 = (0,'cal/(mol*K)'), ), shortDesc = """""", - longDesc = + longDesc = """ """, @@ -51266,13 +51266,13 @@ entry( index = 2300, label = "O2s", - group = + group = """ 1 * O2s u0 """, thermo = 'O2s-(Cds-Cd)(Cds-Cd)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -51281,7 +51281,7 @@ entry( index = 2301, label = "O2sBrBr", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 Br u0 {1,S} @@ -51294,7 +51294,7 @@ S298 = (70.8159,'cal/(mol*K)','+|-',1.93805), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -51305,7 +51305,7 @@ entry( index = 2302, label = "O2sBrCl", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 Cl u0 {1,S} @@ -51318,7 +51318,7 @@ S298 = (68.1197,'cal/(mol*K)','+|-',1.93805), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -51329,7 +51329,7 @@ entry( index = 2303, label = "O2sClCl", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 Cl u0 {1,S} @@ -51342,7 +51342,7 @@ S298 = (65.4078,'cal/(mol*K)','+|-',1.93805), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -51353,7 +51353,7 @@ entry( index = 2304, label = "O2sBrF", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 F u0 {1,S} @@ -51366,7 +51366,7 @@ S298 = (65.6233,'cal/(mol*K)','+|-',1.93805), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -51377,7 +51377,7 @@ entry( index = 2305, label = "O2sClF", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 F u0 {1,S} @@ -51390,7 +51390,7 @@ S298 = (62.8723,'cal/(mol*K)','+|-',1.93805), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -51401,7 +51401,7 @@ entry( index = 2306, label = "O2sFF", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 F u0 {1,S} @@ -51414,7 +51414,7 @@ S298 = (60.2526,'cal/(mol*K)','+|-',1.93805), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -51425,7 +51425,7 @@ entry( index = 2307, label = "O2sBrH", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 H u0 {1,S} @@ -51438,7 +51438,7 @@ S298 = (59.1556,'cal/(mol*K)','+|-',1.93805), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -51449,7 +51449,7 @@ entry( index = 2308, label = "O2sClH", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 H u0 {1,S} @@ -51462,7 +51462,7 @@ S298 = (56.499,'cal/(mol*K)','+|-',1.93805), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -51473,7 +51473,7 @@ entry( index = 2309, label = "O2sFH", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 H u0 {1,S} @@ -51486,7 +51486,7 @@ S298 = (54.0584,'cal/(mol*K)','+|-',1.93805), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -51497,7 +51497,7 @@ entry( index = 2310, label = "O2sBrO", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 O u0 {1,S} @@ -51510,7 +51510,7 @@ S298 = (38.41,'cal/(mol*K)','+|-',0.208795), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -51524,7 +51524,7 @@ entry( index = 2311, label = "O2sClO", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 O u0 {1,S} @@ -51537,7 +51537,7 @@ S298 = (35.7869,'cal/(mol*K)','+|-',0.274425), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -51550,7 +51550,7 @@ entry( index = 2312, label = "O2sFO", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 O u0 {1,S} @@ -51563,7 +51563,7 @@ S298 = (33.1439,'cal/(mol*K)','+|-',0.351125), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -51576,7 +51576,7 @@ entry( index = 2313, label = "O2sBrC", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 C u0 {1,S} @@ -51589,7 +51589,7 @@ S298 = (38.794,'cal/(mol*K)','+|-',0.0761025), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -51603,7 +51603,7 @@ entry( index = 2314, label = "O2sCCl", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 C u0 {1,S} @@ -51616,7 +51616,7 @@ S298 = (35.8183,'cal/(mol*K)','+|-',0.0967778), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -51630,7 +51630,7 @@ entry( index = 2315, label = "O2sCF", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 C u0 {1,S} @@ -51643,7 +51643,7 @@ S298 = (33.6636,'cal/(mol*K)','+|-',0.109708), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -51657,7 +51657,7 @@ entry( index = 2316, label = "O2s-HH", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 H u0 {1,S} @@ -51670,7 +51670,7 @@ S298 = (46.51,'cal/(mol*K)','+|-',0.002), ), shortDesc = """O-HH WATER. !!!Using NIST value for H2O, S(group) = S(H2O) + Rln(2)""", - longDesc = + longDesc = """ """, @@ -51679,7 +51679,7 @@ entry( index = 2317, label = "O2s-OsH", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 O2s u0 {1,S} @@ -51692,7 +51692,7 @@ S298 = (27.83,'cal/(mol*K)','+|-',0.07), ), shortDesc = """O-OH SANDIA 1/2*H2O2""", - longDesc = + longDesc = """ """, @@ -51701,7 +51701,7 @@ entry( index = 2318, label = "O2s-(Os-CdOd)H", - group = + group = """ 1 O2s u0 {2,S} {3,S} 2 * O2s u0 {1,S} {4,S} @@ -51716,7 +51716,7 @@ S298 = (27.83,'cal/(mol*K)','+|-',0.07), ), shortDesc = """H298 set to 0 to avoid double counting with O2s-O2s(Cds-O2d)""", - longDesc = + longDesc = """ Cpdata fit to OCHOOH in Thermo library: DFT_QCI_thermo S298 taken from O2s-OsH @@ -51726,7 +51726,7 @@ entry( index = 2319, label = "O2s-OsOs", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 O2s u0 {1,S} @@ -51739,7 +51739,7 @@ S298 = (9.4,'cal/(mol*K)','+|-',0.1), ), shortDesc = """O-OO LAY 1997=20 !!!WARNING! Cp1500 value taken as Cp1000""", - longDesc = + longDesc = """ """, @@ -51748,7 +51748,7 @@ entry( index = 2320, label = "O2s-SsOs", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 S u0 {1,S} @@ -51761,7 +51761,7 @@ S298 = (8.69,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ """, @@ -51770,7 +51770,7 @@ entry( index = 2321, label = "O2s-CH", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 C u0 {1,S} @@ -51778,7 +51778,7 @@ """, thermo = 'O2s-CsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -51787,7 +51787,7 @@ entry( index = 2322, label = "O2s-CtH", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 Ct u0 {1,S} @@ -51800,7 +51800,7 @@ S298 = (29.1,'cal/(mol*K)','+|-',0.1), ), shortDesc = """O-CtH BENSON (Assigned O-CsH)""", - longDesc = + longDesc = """ """, @@ -51809,7 +51809,7 @@ entry( index = 2323, label = "O2s-CdsH", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 [Cd,CO] u0 {1,S} @@ -51817,7 +51817,7 @@ """, thermo = 'O2s-(Cds-Cd)H', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -51826,7 +51826,7 @@ entry( index = 2324, label = "O2s-(Cds-O2d)H", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 CO u0 {1,S} {4,D} @@ -51840,7 +51840,7 @@ S298 = (125.32,'J/(mol*K)','+|-',2.96), ), shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", - longDesc = + longDesc = """ Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, @@ -51851,7 +51851,7 @@ entry( index = 2325, label = "O2s-(Cds-Cd)H", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 Cd u0 {1,S} {4,D} @@ -51865,7 +51865,7 @@ S298 = (106.3,'J/(mol*K)','+|-',4.87), ), shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", - longDesc = + longDesc = """ Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, @@ -51876,7 +51876,7 @@ entry( index = 2326, label = "O2s-(Cds-Nd)H", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 Cd u0 {1,S} {4,D} @@ -51890,7 +51890,7 @@ S298 = (26.3761,'cal/(mol*K)','+|-',1.26715), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -51901,7 +51901,7 @@ entry( index = 2327, label = "O2s-CsH", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 Cs u0 {1,S} @@ -51914,7 +51914,7 @@ S298 = (125.32,'J/(mol*K)','+|-',2.96), ), shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", - longDesc = + longDesc = """ Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, @@ -51925,7 +51925,7 @@ entry( index = 2328, label = "O2s-CbH", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 Cb u0 {1,S} @@ -51938,7 +51938,7 @@ S298 = (29.1,'cal/(mol*K)','+|-',0.1), ), shortDesc = """O-CbH BENSON (Assigned O-CsH)""", - longDesc = + longDesc = """ """, @@ -51947,7 +51947,7 @@ entry( index = 2329, label = "O2s-CSH", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 CS u0 {1,S} {4,D} @@ -51961,7 +51961,7 @@ S298 = (27.77,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -51970,7 +51970,7 @@ entry( index = 2330, label = "O2s-OsC", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 O2s u0 {1,S} @@ -51978,7 +51978,7 @@ """, thermo = 'O2s-OsCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -51987,7 +51987,7 @@ entry( index = 2331, label = "O2s-OsCt", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 O2s u0 {1,S} @@ -52000,7 +52000,7 @@ S298 = (10.8,'cal/(mol*K)','+|-',0.15), ), shortDesc = """O-OCb Hf JWB plot S,Cp assigned O/O/Cd !!!WARNING! Cp1500 value taken as Cp1000""", - longDesc = + longDesc = """ """, @@ -52009,7 +52009,7 @@ entry( index = 2332, label = "O2s-OsCds", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 O2s u0 {1,S} @@ -52017,7 +52017,7 @@ """, thermo = 'O2s-O2s(Cds-Cd)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -52026,7 +52026,7 @@ entry( index = 2333, label = "O2s-O2s(Cds-O2d)", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 CO u0 {1,S} {4,D} @@ -52040,9 +52040,9 @@ S298 = (9.11,'cal/(mol*K)','+|-',0.15), ), shortDesc = """O-OCO jwl cbsQ 99 cqcho=20 !!!WARNING! Cp1500 value taken as Cp1000""", - longDesc = + longDesc = """ -David - increased group value by 3 kcal/mol for more accurate estimates of: +David - increased group value by 3 kcal/mol for more accurate estimates of: SMILES H298 ref before after O=COO -69.1 (DFT_QCI) -73.8 -70.8 O=C(C)OO -84.1 (Klipp_Glar) -86.5 -83.5 @@ -52052,7 +52052,7 @@ entry( index = 2334, label = "O2s-O2s(Cds-Cd)", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 Cd u0 {1,S} {4,D} @@ -52066,7 +52066,7 @@ S298 = (10.12,'cal/(mol*K)','+|-',0.15), ), shortDesc = """O-OCd WESTMORELAND S,Cp LAY'9405 !!!WARNING! Cp1500 value taken as Cp1000""", - longDesc = + longDesc = """ """, @@ -52075,7 +52075,7 @@ entry( index = 2335, label = "O2s-OsCs", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 O2s u0 {1,S} @@ -52088,7 +52088,7 @@ S298 = (8.54,'cal/(mol*K)','+|-',0.15), ), shortDesc = """O-OCs LAY 1997 !!!WARNING! Cp1500 value taken as Cp1000""", - longDesc = + longDesc = """ """, @@ -52097,7 +52097,7 @@ entry( index = 2336, label = "O2s-OsCb", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 O2s u0 {1,S} @@ -52105,7 +52105,7 @@ """, thermo = 'O2s-O2s(Cds-Cd)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -52114,7 +52114,7 @@ entry( index = 2337, label = "O2s-CC", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 C u0 {1,S} @@ -52122,7 +52122,7 @@ """, thermo = 'O2s-(Cds-Cd)(Cds-Cd)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -52131,7 +52131,7 @@ entry( index = 2338, label = "O2s-CtCt", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 Ct u0 {1,S} @@ -52139,7 +52139,7 @@ """, thermo = 'O2s-(Cds-Cd)(Cds-Cd)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -52148,7 +52148,7 @@ entry( index = 2339, label = "O2s-CtCds", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 Ct u0 {1,S} @@ -52156,7 +52156,7 @@ """, thermo = 'O2s-(Cds-Cd)(Cds-Cd)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -52165,7 +52165,7 @@ entry( index = 2340, label = "O2s-Ct(Cds-O2d)", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 CO u0 {1,S} {4,D} @@ -52174,7 +52174,7 @@ """, thermo = 'O2s-(Cds-Cd)(Cds-Cd)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -52183,7 +52183,7 @@ entry( index = 2341, label = "O2s-Ct(Cds-Cd)", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 Cd u0 {1,S} {4,D} @@ -52192,7 +52192,7 @@ """, thermo = 'O2s-(Cds-Cd)(Cds-Cd)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -52201,7 +52201,7 @@ entry( index = 2342, label = "O2s-CtCs", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 Ct u0 {1,S} @@ -52209,7 +52209,7 @@ """, thermo = 'O2s-Cs(Cds-Cd)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -52218,7 +52218,7 @@ entry( index = 2343, label = "O2s-CtCb", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 Ct u0 {1,S} @@ -52226,7 +52226,7 @@ """, thermo = 'O2s-(Cds-Cd)(Cds-Cd)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -52235,7 +52235,7 @@ entry( index = 2344, label = "O2s-CdsCds", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 [Cd,CO] u0 {1,S} @@ -52243,7 +52243,7 @@ """, thermo = 'O2s-(Cds-Cd)(Cds-Cd)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -52252,7 +52252,7 @@ entry( index = 2345, label = "O2s-(Cds-O2d)(Cds-O2d)", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 CO u0 {1,S} {4,D} @@ -52267,7 +52267,7 @@ S298 = (80.8,'J/(mol*K)','+|-',7.59), ), shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", - longDesc = + longDesc = """ Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, @@ -52278,7 +52278,7 @@ entry( index = 2346, label = "O2s-(Cds-O2d)(Cds-Cd)", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 CO u0 {1,S} {5,D} @@ -52293,7 +52293,7 @@ S298 = (38.43,'J/(mol*K)','+|-',9.53), ), shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", - longDesc = + longDesc = """ Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, @@ -52304,7 +52304,7 @@ entry( index = 2347, label = "O2s-(Cds-Cd)(Cds-Cd)", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 Cd u0 {1,S} @@ -52317,7 +52317,7 @@ S298 = (10,'cal/(mol*K)','+|-',0.1), ), shortDesc = """O-CdCd BOZZELLI""", - longDesc = + longDesc = """ """, @@ -52326,7 +52326,7 @@ entry( index = 2348, label = "O2s-CdsCs", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 [Cd,CO] u0 {1,S} @@ -52334,7 +52334,7 @@ """, thermo = 'O2s-Cs(Cds-Cd)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -52343,7 +52343,7 @@ entry( index = 2349, label = "O2s-Cs(Cds-O2d)", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 CO u0 {1,S} {4,D} @@ -52357,7 +52357,7 @@ S298 = (45.71,'J/(mol*K)','+|-',3.68), ), shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", - longDesc = + longDesc = """ Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, @@ -52368,7 +52368,7 @@ entry( index = 2350, label = "O2s-Cs(Cds-Cd)", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 Cd u0 {1,S} {4,D} @@ -52382,7 +52382,7 @@ S298 = (18.91,'J/(mol*K)','+|-',4.05), ), shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", - longDesc = + longDesc = """ Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, @@ -52393,7 +52393,7 @@ entry( index = 2351, label = "O2s-CdsCb", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 [Cd,CO] u0 {1,S} @@ -52401,7 +52401,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -52410,7 +52410,7 @@ entry( index = 2352, label = "O2s-Cb(Cds-O2d)", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 CO u0 {1,S} {4,D} @@ -52419,7 +52419,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -52428,7 +52428,7 @@ entry( index = 2353, label = "O2s-Cb(Cds-Cd)", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 Cd u0 {1,S} {4,D} @@ -52437,7 +52437,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -52446,7 +52446,7 @@ entry( index = 2354, label = "O2s-CsCs", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 Cs u0 {1,S} @@ -52459,7 +52459,7 @@ S298 = (38.61,'J/(mol*K)','+|-',2.85), ), shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", - longDesc = + longDesc = """ Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, @@ -52470,7 +52470,7 @@ entry( index = 2355, label = "O2s-CsCb", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 Cs u0 {1,S} @@ -52483,7 +52483,7 @@ S298 = (9.7,'cal/(mol*K)','+|-',0.1), ), shortDesc = """O-CbCs REID, PRAUSNITZ and SHERWOOD !!!WARNING! Cp1500 value taken as Cp1000""", - longDesc = + longDesc = """ """, @@ -52492,7 +52492,7 @@ entry( index = 2356, label = "O2s-CbCb", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 Cb u0 {1,S} @@ -52505,7 +52505,7 @@ S298 = (13.59,'cal/(mol*K)','+|-',0.1), ), shortDesc = """O-CbCb CHERN 1/97 Hf PEDLEY, Mopac""", - longDesc = + longDesc = """ """, @@ -52514,7 +52514,7 @@ entry( index = 2357, label = "O2s-Cs(Cds-S2d)", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 Cs u0 {1,S} @@ -52528,7 +52528,7 @@ S298 = (5.73,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ """, @@ -52537,7 +52537,7 @@ entry( index = 2358, label = "O2s-CS", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 S ux {1,S} @@ -52545,7 +52545,7 @@ """, thermo = 'O2s-CS4', shortDesc = """Sulfur/Oxygen Extension, Ryan Gillis""", - longDesc = + longDesc = """ " """, @@ -52554,7 +52554,7 @@ entry( index = 2359, label = "O2s-CS2", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 S2s ux {1,S} @@ -52567,7 +52567,7 @@ S298 = (7.17,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -52576,7 +52576,7 @@ entry( index = 2360, label = "O2s-CS4", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 [S4s,S4d,S4b,S4t] ux {1,S} @@ -52589,7 +52589,7 @@ S298 = (10.56,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -52598,7 +52598,7 @@ entry( index = 2361, label = "O2s-CS6", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 [S6s,S6d,S6dd,S6t,S6td] ux {1,S} @@ -52611,7 +52611,7 @@ S298 = (10.68,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -52620,7 +52620,7 @@ entry( index = 2362, label = "O2s-SH", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 S ux {1,S} @@ -52628,7 +52628,7 @@ """, thermo = 'O2s-S_nonDeH', shortDesc = """Sulfur/Oxygen Extension, Ryan Gillis""", - longDesc = + longDesc = """ " """, @@ -52637,7 +52637,7 @@ entry( index = 2363, label = "O2s-S_nonDeH", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 [S2s,S4s,S6s] ux {1,S} @@ -52650,7 +52650,7 @@ S298 = (29.09,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -52659,7 +52659,7 @@ entry( index = 2364, label = "O2s-S_DeH", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 [S4d,S6d,S6dd] ux {1,S} @@ -52672,7 +52672,7 @@ S298 = (30,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -52681,7 +52681,7 @@ entry( index = 2365, label = "O2s-N", - group = + group = """ 1 * O2s u0 {2,S} 2 N u0 {1,S} @@ -52693,7 +52693,7 @@ S298 = (0,'cal/(mol*K)'), ), shortDesc = """""", - longDesc = + longDesc = """ """, @@ -52702,14 +52702,14 @@ entry( index = 2366, label = "O2s-N5tc", - group = + group = """ 1 * O2s u0 {2,S} 2 N5tc u0 {1,S} """, thermo = None, shortDesc = """Derived from nitrogen species in RMG thermo libraries""", - longDesc = + longDesc = """ """, @@ -52718,7 +52718,7 @@ entry( index = 2367, label = "O2s-N5tcH", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 N5tc u0 {1,S} @@ -52731,7 +52731,7 @@ S298 = (26.3307,'cal/(mol*K)','+|-',4.56565), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -52742,7 +52742,7 @@ entry( index = 2368, label = "O2s-HN", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 N u0 {1,S} @@ -52755,7 +52755,7 @@ S298 = (19.9556,'cal/(mol*K)','+|-',4.27922), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -52766,7 +52766,7 @@ entry( index = 2369, label = "O2s-HN5dc", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 N5dc u0 {1,S} @@ -52779,7 +52779,7 @@ S298 = (14.3089,'cal/(mol*K)','+|-',2.16579), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -52790,7 +52790,7 @@ entry( index = 2370, label = "O2s-HN5sc", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 N5sc u0 {1,S} @@ -52803,7 +52803,7 @@ S298 = (21.46,'cal/(mol*K)','+|-',4.20402), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -52814,7 +52814,7 @@ entry( index = 2371, label = "O2s-HN3s", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 N3s u0 {1,S} @@ -52827,7 +52827,7 @@ S298 = (19.9006,'cal/(mol*K)','+|-',2.97854), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -52838,7 +52838,7 @@ entry( index = 2372, label = "O2s-HN3d", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 N3d u0 {1,S} @@ -52851,7 +52851,7 @@ S298 = (19.0316,'cal/(mol*K)','+|-',3.04076), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -52862,7 +52862,7 @@ entry( index = 2373, label = "O2s-NO", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 [O2s,O0sc] u0 {1,S} @@ -52870,7 +52870,7 @@ """, thermo = None, shortDesc = """Derived from nitrogen species in RMG thermo libraries""", - longDesc = + longDesc = """ """, @@ -52879,7 +52879,7 @@ entry( index = 2374, label = "O2s-OsN3d", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 O2s u0 {1,S} @@ -52892,7 +52892,7 @@ S298 = (-0.385189,'cal/(mol*K)','+|-',3.05577), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -52904,7 +52904,7 @@ entry( index = 2375, label = "O2s-ON", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 O2s u0 {1,S} @@ -52917,7 +52917,7 @@ S298 = (-0.0881853,'cal/(mol*K)','+|-',3.50648), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -52928,7 +52928,7 @@ entry( index = 2376, label = "O2s-OsN3s", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 N3s u0 {1,S} @@ -52941,7 +52941,7 @@ S298 = (-1.26361,'cal/(mol*K)','+|-',3.01455), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -52952,7 +52952,7 @@ entry( index = 2377, label = "O2s-OsNH2", - group = + group = """ 1 N3s u0 {2,S} {3,S} {4,S} 2 * O2s u0 {1,S} {5,S} @@ -52967,7 +52967,7 @@ S298 = (34.3505,'cal/(mol*K)','+|-',0.754494), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -52978,7 +52978,7 @@ entry( index = 2378, label = "O2s-OsN5dc", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 N5dc u0 {1,S} @@ -52991,7 +52991,7 @@ S298 = (-3.21688,'cal/(mol*K)','+|-',3.10884), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -53003,7 +53003,7 @@ entry( index = 2379, label = "O2s-CN", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 C u0 {1,S} @@ -53016,7 +53016,7 @@ S298 = (1.33108,'cal/(mol*K)','+|-',2.97048), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -53028,7 +53028,7 @@ entry( index = 2380, label = "O2s-CsN3s", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 N3s u0 {1,S} @@ -53041,7 +53041,7 @@ S298 = (0.947231,'cal/(mol*K)','+|-',2.9856), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -53052,7 +53052,7 @@ entry( index = 2381, label = "O2s-CsN3d", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 Cs u0 {1,S} @@ -53065,7 +53065,7 @@ S298 = (0.36132,'cal/(mol*K)','+|-',3.07313), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -53077,7 +53077,7 @@ entry( index = 2382, label = "O2s-CdN3d", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 Cd u0 {1,S} @@ -53090,7 +53090,7 @@ S298 = (-1.43797,'cal/(mol*K)','+|-',3.29128), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -53101,7 +53101,7 @@ entry( index = 2383, label = "O2s-CsN5dc", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 Cs u0 {1,S} @@ -53114,7 +53114,7 @@ S298 = (-4.39113,'cal/(mol*K)','+|-',3.00616), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -53128,7 +53128,7 @@ entry( index = 2384, label = "O2s-NN", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 N u0 {1,S} @@ -53141,7 +53141,7 @@ S298 = (-8.22177,'cal/(mol*K)','+|-',5.87076), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -53153,7 +53153,7 @@ entry( index = 2385, label = "O2s-N3sdN3sd", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 [N3s,N3d] u0 {1,S} @@ -53166,7 +53166,7 @@ S298 = (-8.64062,'cal/(mol*K)','+|-',5.93143), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -53177,13 +53177,13 @@ entry( index = 2386, label = "O4tc", - group = + group = """ 1 * O4tc u0 """, thermo = None, shortDesc = """Dummy L3 group added by Hao-Wei Pang""", - longDesc = + longDesc = """ Dummy L3 group added by Hao-Wei Pang during fitting groups from thermo libraries """, @@ -53192,7 +53192,7 @@ entry( index = 2387, label = "O4tc-C2tc", - group = + group = """ 1 C2tc u0 {2,T} 2 * O4tc u0 {1,T} @@ -53204,7 +53204,7 @@ S298 = (98.7601,'J/(mol*K)','+|-',0.394632), ), shortDesc = """Group added & fitted from RMG thermo libraries by Hao-Wei Pang""", - longDesc = + longDesc = """ Fitted from following species using Ridge regression @@ -53221,13 +53221,13 @@ entry( index = 2388, label = "O4dc", - group = + group = """ 1 * O4dc u0 """, thermo = None, shortDesc = """Dummy L3 group added by Hao-Wei Pang""", - longDesc = + longDesc = """ Dummy L3 group added by Hao-Wei Pang during fitting groups from thermo libraries """, @@ -53236,7 +53236,7 @@ entry( index = 2389, label = "O4dc-C2dcH", - group = + group = """ 1 * O4dc u0 p1 c+1 {2,D} {3,S} 2 C2dc u0 {1,D} @@ -53249,7 +53249,7 @@ S298 = (112.54,'J/(mol*K)','+|-',0.522049), ), shortDesc = """Group added & fitted from RMG thermo libraries by Hao-Wei Pang""", - longDesc = + longDesc = """ Fitted from following species using Ridge regression @@ -53263,13 +53263,13 @@ entry( index = 2390, label = "Si", - group = + group = """ 1 * Si u0 """, thermo = 'Cs-HHHH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -53278,13 +53278,13 @@ entry( index = 2391, label = "SiJ2(S)", - group = + group = """ 1 * Si u0 p1 """, thermo = 'CJ2_singlet', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -53293,13 +53293,13 @@ entry( index = 2392, label = "S", - group = + group = """ 1 * S ux """, thermo = 'S2s-CsCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -53308,7 +53308,7 @@ entry( index = 2393, label = "Sc", - group = + group = """ 1 * S ux c+1 """, @@ -53319,7 +53319,7 @@ S298 = (20,'cal/(mol*K)','+|-',1), ), shortDesc = """Knocks out charged thermo""", - longDesc = + longDesc = """ """, @@ -53328,7 +53328,7 @@ entry( index = 2394, label = "Sa(S)", - group = + group = """ 1 * S u0 p3 c0 """, @@ -53339,7 +53339,7 @@ S298 = (40.11,'cal/(mol*K)','+|-',1), ), shortDesc = """SulfurLibrary""", - longDesc = + longDesc = """ H298, S298, Cp1000, Cp1500 from [10], rest from AGV Singlet sulfur, thermo data copied from triplet sulfur, likely very incorrect (taken from SulfurLibrary). @@ -53349,13 +53349,13 @@ entry( index = 2395, label = "S2d", - group = + group = """ 1 * S2d u0 """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -53364,7 +53364,7 @@ entry( index = 2396, label = "S2d-C", - group = + group = """ 1 * S2d u0 {2,D} 2 C u0 {1,D} @@ -53376,7 +53376,7 @@ S298 = (0,'cal/(mol*K)'), ), shortDesc = """CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", - longDesc = + longDesc = """ """, @@ -53385,7 +53385,7 @@ entry( index = 2397, label = "S2d-S", - group = + group = """ 1 * S2d u0 {2,D} 2 S u0 {1,D} @@ -53397,7 +53397,7 @@ S298 = (54.27,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ """, @@ -53406,7 +53406,7 @@ entry( index = 2398, label = "S2d-O", - group = + group = """ 1 * S2d u0 {2,D} 2 O u0 {1,D} @@ -53418,7 +53418,7 @@ S298 = (50.87,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ """, @@ -53427,13 +53427,13 @@ entry( index = 2399, label = "S2s", - group = + group = """ 1 * S2s u0 """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -53442,7 +53442,7 @@ entry( index = 2400, label = "S2s-HH", - group = + group = """ 1 * S2s u0 {2,S} {3,S} 2 H u0 {1,S} @@ -53455,7 +53455,7 @@ S298 = (50.53,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -53464,7 +53464,7 @@ entry( index = 2401, label = "S2s-CH", - group = + group = """ 1 * S2s u0 {2,S} {3,S} 2 C u0 {1,S} @@ -53472,7 +53472,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -53481,7 +53481,7 @@ entry( index = 2402, label = "S2s-CsH", - group = + group = """ 1 * S2s u0 {2,S} {3,S} 2 Cs u0 {1,S} @@ -53494,7 +53494,7 @@ S298 = (28.75,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -53503,7 +53503,7 @@ entry( index = 2403, label = "S2s-CdH", - group = + group = """ 1 * S2s u0 {2,S} {3,S} 2 Cd u0 {1,S} @@ -53516,7 +53516,7 @@ S298 = (27.69,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -53525,7 +53525,7 @@ entry( index = 2404, label = "S2s-CtH", - group = + group = """ 1 * S2s u0 {2,S} {3,S} 2 Ct u0 {1,S} @@ -53538,7 +53538,7 @@ S298 = (23.31,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -53547,7 +53547,7 @@ entry( index = 2405, label = "S2s-CbH", - group = + group = """ 1 * S2s u0 {2,S} {3,S} 2 Cb u0 {1,S} @@ -53560,7 +53560,7 @@ S298 = (24.34,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -53569,7 +53569,7 @@ entry( index = 2406, label = "S2s-(C=O)H", - group = + group = """ 1 * S2s u0 {2,S} {3,S} 2 CO u0 {1,S} {4,D} @@ -53583,7 +53583,7 @@ S298 = (23.19,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -53592,7 +53592,7 @@ entry( index = 2407, label = "S2s-(C=S2d)H", - group = + group = """ 1 * S2s u0 {2,S} {3,S} 2 CS u0 {1,S} {4,D} @@ -53606,7 +53606,7 @@ S298 = (27.28,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -53615,7 +53615,7 @@ entry( index = 2408, label = "S2s-SH", - group = + group = """ 1 * S2s u0 {2,S} {3,S} 2 S ux {1,S} @@ -53623,7 +53623,7 @@ """, thermo = 'S2s-S2sH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -53632,7 +53632,7 @@ entry( index = 2409, label = "S2s-S2sH", - group = + group = """ 1 * S2s u0 {2,S} {3,S} 2 S2s u0 {1,S} @@ -53645,7 +53645,7 @@ S298 = (32.51,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -53654,7 +53654,7 @@ entry( index = 2410, label = "S2s-S_DeH", - group = + group = """ 1 * S2s u0 {2,S} {3,S} 2 [S4d,S6d,S6dd] u0 {1,S} @@ -53667,7 +53667,7 @@ S298 = (28.52,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -53676,7 +53676,7 @@ entry( index = 2411, label = "S2s-S4scH", - group = + group = """ 1 * S2s u0 {2,S} {3,S} 2 S4sc u0 {1,S} @@ -53689,7 +53689,7 @@ S298 = (101.365,'J/(mol*K)','+|-',0.835278), ), shortDesc = """Group added & fitted from RMG thermo libraries by Hao-Wei Pang""", - longDesc = + longDesc = """ Fitted from following species using Ridge regression @@ -53700,7 +53700,7 @@ entry( index = 2412, label = "S2s-SS", - group = + group = """ 1 * S2s u0 {2,S} {3,S} 2 S ux {1,S} @@ -53708,7 +53708,7 @@ """, thermo = 'S2s-SsSs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -53717,7 +53717,7 @@ entry( index = 2413, label = "S2s-SsSs", - group = + group = """ 1 * S2s u0 {2,S} {3,S} 2 S2s u0 {1,S} @@ -53730,7 +53730,7 @@ S298 = (9.13,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -53739,7 +53739,7 @@ entry( index = 2414, label = "S2s-SO", - group = + group = """ 1 * S2s u0 {2,S} {3,S} 2 S ux {1,S} @@ -53747,7 +53747,7 @@ """, thermo = 'S2s-S2O', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -53756,7 +53756,7 @@ entry( index = 2415, label = "S2s-S2O", - group = + group = """ 1 * S2s u0 {2,S} {3,S} 2 S2s ux {1,S} @@ -53769,7 +53769,7 @@ S298 = (10.55,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ """, @@ -53778,7 +53778,7 @@ entry( index = 2416, label = "S2s-S4O", - group = + group = """ 1 * S2s u0 {2,S} {3,S} 2 [S4s,S4d,S4b,S4t] ux {1,S} @@ -53791,7 +53791,7 @@ S298 = (5.79,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ """, @@ -53800,7 +53800,7 @@ entry( index = 2417, label = "S2s-S6O", - group = + group = """ 1 * S2s u0 {2,S} {3,S} 2 [S6s,S6d,S6dd,S6t,S6td] ux {1,S} @@ -53813,7 +53813,7 @@ S298 = (0.9,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ """, @@ -53822,7 +53822,7 @@ entry( index = 2418, label = "S2s-SC", - group = + group = """ 1 * S2s u0 {2,S} {3,S} 2 S ux {1,S} @@ -53830,7 +53830,7 @@ """, thermo = 'S2s-S2sC', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -53839,7 +53839,7 @@ entry( index = 2419, label = "S2s-S2sC", - group = + group = """ 1 * S2s u0 {2,S} {3,S} 2 S2s u0 {1,S} @@ -53847,7 +53847,7 @@ """, thermo = 'S2s-S2sCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -53856,7 +53856,7 @@ entry( index = 2420, label = "S2s-S2sCs", - group = + group = """ 1 * S2s u0 {2,S} {3,S} 2 S2s u0 {1,S} @@ -53869,7 +53869,7 @@ S298 = (6.93,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -53878,7 +53878,7 @@ entry( index = 2421, label = "S2s-S2sCd", - group = + group = """ 1 * S2s u0 {2,S} {3,S} 2 S2s u0 {1,S} @@ -53891,7 +53891,7 @@ S298 = (7.45,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -53900,7 +53900,7 @@ entry( index = 2422, label = "S2s-S2sCt", - group = + group = """ 1 * S2s u0 {2,S} {3,S} 2 S2s u0 {1,S} @@ -53913,7 +53913,7 @@ S298 = (4.54,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -53922,7 +53922,7 @@ entry( index = 2423, label = "S2s-S2sCb", - group = + group = """ 1 * S2s u0 {2,S} {3,S} 2 S2s u0 {1,S} @@ -53935,7 +53935,7 @@ S298 = (4.18,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -53944,7 +53944,7 @@ entry( index = 2424, label = "S2s-S46C", - group = + group = """ 1 * S2s u0 {2,S} {3,S} 2 [S4s,S4d,S4b,S4t,S6d,S6dd,S6t,S6td] u0 {1,S} @@ -53957,7 +53957,7 @@ S298 = (5.39,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ """, @@ -53966,7 +53966,7 @@ entry( index = 2425, label = "S2s-CC", - group = + group = """ 1 * S2s u0 {2,S} {3,S} 2 C u0 {1,S} @@ -53974,7 +53974,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -53983,7 +53983,7 @@ entry( index = 2426, label = "S2s-CsCs", - group = + group = """ 1 * S2s u0 {2,S} {3,S} 2 Cs u0 {1,S} @@ -53996,7 +53996,7 @@ S298 = (1.98,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -54005,7 +54005,7 @@ entry( index = 2427, label = "S2s-CsCd", - group = + group = """ 1 * S2s u0 {2,S} {3,S} 2 Cs u0 {1,S} @@ -54018,7 +54018,7 @@ S298 = (1.68,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -54027,7 +54027,7 @@ entry( index = 2428, label = "S2s-Cs(C=O)", - group = + group = """ 1 * S2s u0 {2,S} {3,S} 2 CO u0 {1,S} {4,D} @@ -54041,7 +54041,7 @@ S298 = (-5.22,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -54050,7 +54050,7 @@ entry( index = 2429, label = "S2s-CsCt", - group = + group = """ 1 * S2s u0 {2,S} {3,S} 2 Cs u0 {1,S} @@ -54063,7 +54063,7 @@ S298 = (-0.51,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -54072,7 +54072,7 @@ entry( index = 2430, label = "S2s-CsCb", - group = + group = """ 1 * S2s u0 {2,S} {3,S} 2 Cs u0 {1,S} @@ -54085,7 +54085,7 @@ S298 = (-0.49,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -54094,7 +54094,7 @@ entry( index = 2431, label = "S2s-CdCd", - group = + group = """ 1 * S2s u0 {2,S} {3,S} 2 Cd u0 {1,S} @@ -54107,7 +54107,7 @@ S298 = (3.65,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -54116,7 +54116,7 @@ entry( index = 2432, label = "S2s-CdCt", - group = + group = """ 1 * S2s u0 {2,S} {3,S} 2 Cd u0 {1,S} @@ -54129,7 +54129,7 @@ S298 = (-0.53,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -54138,7 +54138,7 @@ entry( index = 2433, label = "S2s-CdCb", - group = + group = """ 1 * S2s u0 {2,S} {3,S} 2 Cd u0 {1,S} @@ -54151,7 +54151,7 @@ S298 = (0.31,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -54160,7 +54160,7 @@ entry( index = 2434, label = "S2s-CtCt", - group = + group = """ 1 * S2s u0 {2,S} {3,S} 2 Ct u0 {1,S} @@ -54173,7 +54173,7 @@ S298 = (0.47,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -54182,7 +54182,7 @@ entry( index = 2435, label = "S2s-CtCb", - group = + group = """ 1 * S2s u0 {2,S} {3,S} 2 Ct u0 {1,S} @@ -54195,7 +54195,7 @@ S298 = (-3.81,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -54204,7 +54204,7 @@ entry( index = 2436, label = "S2s-CbCb", - group = + group = """ 1 * S2s u0 {2,S} {3,S} 2 Cb u0 {1,S} @@ -54217,7 +54217,7 @@ S298 = (-2.38,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -54226,7 +54226,7 @@ entry( index = 2437, label = "S2s-(C=S2d)Cs", - group = + group = """ 1 * S2s u0 {2,S} {3,S} 2 CS u0 {1,S} {4,D} @@ -54240,7 +54240,7 @@ S298 = (2.06,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -54249,7 +54249,7 @@ entry( index = 2438, label = "S2s-(C=S2d)(C=S2d)", - group = + group = """ 1 * S2s u0 {2,S} {3,S} 2 CS u0 {1,S} {4,D} @@ -54264,7 +54264,7 @@ S298 = (3.36,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -54273,7 +54273,7 @@ entry( index = 2439, label = "S2s-(C=S2d)Cmb", - group = + group = """ 1 * S2s u0 {2,S} {3,S} 2 CS u0 {1,S} {4,D} @@ -54287,7 +54287,7 @@ S298 = (0.91,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -54296,7 +54296,7 @@ entry( index = 2440, label = "S2s-OH", - group = + group = """ 1 * S2s u0 p2 {2,S} {3,S} 2 O ux {1,S} @@ -54309,7 +54309,7 @@ S298 = (30.8,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -54318,7 +54318,7 @@ entry( index = 2441, label = "S2s-OO", - group = + group = """ 1 * S2s u0 p2 {2,S} {3,S} 2 O ux {1,S} @@ -54331,7 +54331,7 @@ S298 = (8.53,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -54340,7 +54340,7 @@ entry( index = 2442, label = "S2s-OC", - group = + group = """ 1 * S2s u0 p2 {2,S} {3,S} 2 O ux {1,S} @@ -54348,7 +54348,7 @@ """, thermo = 'S2s-OCs', shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2018""", - longDesc = + longDesc = """ " """, @@ -54357,7 +54357,7 @@ entry( index = 2443, label = "S2s-OCs", - group = + group = """ 1 * S2s u0 p2 {2,S} {3,S} 2 O ux {1,S} @@ -54370,7 +54370,7 @@ S298 = (6.38,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -54379,13 +54379,13 @@ entry( index = 2444, label = "S4dd", - group = + group = """ 1 * S4dd u0 """, thermo = 'S4dd-OdOd', shortDesc = """Sulfur/Oxygen Extension, Ryan Gillis""", - longDesc = + longDesc = """ " """, @@ -54394,7 +54394,7 @@ entry( index = 2445, label = "S4dd-OdOd", - group = + group = """ 1 * S4dd u0 p1 {2,D} {3,D} 2 O2d ux p2 {1,D} @@ -54407,7 +54407,7 @@ S298 = (60.73,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -54416,7 +54416,7 @@ entry( index = 2446, label = "S4dd-CdOd", - group = + group = """ 1 * S4dd u0 p1 {2,D} {3,D} 2 C ux {1,D} @@ -54429,7 +54429,7 @@ S298 = (4.78,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -54438,7 +54438,7 @@ entry( index = 2447, label = "S4dd-CdCd", - group = + group = """ 1 * S4dd u0 p1 {2,D} {3,D} 2 C ux {1,D} @@ -54451,7 +54451,7 @@ S298 = (-51.68,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -54460,7 +54460,7 @@ entry( index = 2448, label = "S4dd-OdSd", - group = + group = """ 1 * S4dd u0 p1 {2,D} {3,D} 2 O ux {1,D} @@ -54468,7 +54468,7 @@ """, thermo = 'S4dd-OdS4d', shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2018""", - longDesc = + longDesc = """ " """, @@ -54477,7 +54477,7 @@ entry( index = 2449, label = "S4dd-OdS4d", - group = + group = """ 1 * S4dd u0 p1 {2,D} {3,D} 2 O ux {1,D} @@ -54490,7 +54490,7 @@ S298 = (24.93,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -54499,7 +54499,7 @@ entry( index = 2450, label = "S4dd-OdS6d", - group = + group = """ 1 * S4dd u0 p1 {2,D} {3,D} 2 O ux {1,D} @@ -54512,7 +54512,7 @@ S298 = (63.4,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -54521,7 +54521,7 @@ entry( index = 2451, label = "S4dd-O2dS2d", - group = + group = """ 1 * S4dd u0 p1 c0 {2,D} {3,D} 2 O2d u0 {1,D} @@ -54534,7 +54534,7 @@ S298 = (39.2889,'J/(mol*K)','+|-',2.08819), ), shortDesc = """Group added & fitted from RMG thermo libraries by Hao-Wei Pang""", - longDesc = + longDesc = """ Fitted from following species using Ridge regression @@ -54545,7 +54545,7 @@ entry( index = 2452, label = "S4dd-SdCd", - group = + group = """ 1 * S4dd u0 p1 {2,D} {3,D} 2 C ux {1,D} @@ -54553,7 +54553,7 @@ """, thermo = 'S4dd-S46dCd', shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2018""", - longDesc = + longDesc = """ " """, @@ -54562,7 +54562,7 @@ entry( index = 2453, label = "S4dd-S2dCd", - group = + group = """ 1 * S4dd u0 p1 {2,D} {3,D} 2 C ux {1,D} @@ -54575,7 +54575,7 @@ S298 = (-49.24,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2018""", - longDesc = + longDesc = """ " """, @@ -54584,7 +54584,7 @@ entry( index = 2454, label = "S4dd-S46dCd", - group = + group = """ 1 * S4dd u0 p1 {2,D} {3,D} 2 C ux {1,D} @@ -54597,7 +54597,7 @@ S298 = (13.93,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -54606,13 +54606,13 @@ entry( index = 2455, label = "S4d", - group = + group = """ 1 * S4d u0 """, thermo = 'S4d-Od', shortDesc = """Sulfur/Oxygen Extension, Ryan Gillis""", - longDesc = + longDesc = """ " """, @@ -54621,14 +54621,14 @@ entry( index = 2456, label = "S4d-Od", - group = + group = """ 1 * S4d u0 p1 {2,D} 2 O2d ux {1,D} """, thermo = 'S4d-OdCC', shortDesc = """Sulfur/Oxygen Extension, Ryan Gillis""", - longDesc = + longDesc = """ " """, @@ -54637,7 +54637,7 @@ entry( index = 2457, label = "S4d-OdHH", - group = + group = """ 1 * S4d u0 p1 {2,D} {3,S} {4,S} 2 O2d ux {1,D} @@ -54651,7 +54651,7 @@ S298 = (39.44,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2018""", - longDesc = + longDesc = """ " """, @@ -54660,7 +54660,7 @@ entry( index = 2458, label = "S4d-OdCC", - group = + group = """ 1 * S4d u0 p1 {2,D} {3,S} {4,S} 2 O2d u0 {1,D} @@ -54669,7 +54669,7 @@ """, thermo = 'S4d-OdCsCs', shortDesc = """Sulfur/Oxygen Extension, Ryan Gillis""", - longDesc = + longDesc = """ " Inferred from a least squares fit from 40 species mostly calculated at cbsqb3, 4/2017, Ryan Gillis @@ -54679,7 +54679,7 @@ entry( index = 2459, label = "S4d-OdCsCs", - group = + group = """ 1 * S4d u0 p1 {2,D} {3,S} {4,S} 2 O2d u0 {1,D} @@ -54693,7 +54693,7 @@ S298 = (9.7,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -54702,7 +54702,7 @@ entry( index = 2460, label = "S4d-OdCdCd", - group = + group = """ 1 * S4d u0 p1 {2,D} {3,S} {4,S} 2 O2d u0 {1,D} @@ -54716,7 +54716,7 @@ S298 = (17.34,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -54725,7 +54725,7 @@ entry( index = 2461, label = "S4d-OdCH", - group = + group = """ 1 * S4d u0 p1 {2,D} {3,S} {4,S} 2 O2d ux {1,D} @@ -54734,7 +54734,7 @@ """, thermo = 'S4d-OdCsH', shortDesc = """Sulfur/Oxygen Extension, Ryan Gillis""", - longDesc = + longDesc = """ " Inferred from a least squares fit from 40 species mostly calculated at cbsqb3, 4/2017, Ryan Gillis @@ -54744,7 +54744,7 @@ entry( index = 2462, label = "S4d-OdCsH", - group = + group = """ 1 * S4d u0 p1 {2,D} {3,S} {4,S} 2 O2d ux {1,D} @@ -54758,7 +54758,7 @@ S298 = (31.86,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -54767,7 +54767,7 @@ entry( index = 2463, label = "S4d-OdCdH", - group = + group = """ 1 * S4d u0 p1 {2,D} {3,S} {4,S} 2 O2d ux {1,D} @@ -54781,7 +54781,7 @@ S298 = (37.66,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -54790,7 +54790,7 @@ entry( index = 2464, label = "S4d-OdCS", - group = + group = """ 1 * S4d u0 p1 {2,D} {3,S} {4,S} 2 O2d ux {1,D} @@ -54804,7 +54804,7 @@ S298 = (16.13,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -54813,7 +54813,7 @@ entry( index = 2465, label = "S4d-OdCO", - group = + group = """ 1 * S4d u0 p1 {2,D} {3,S} {4,S} 2 O2d ux {1,D} @@ -54822,7 +54822,7 @@ """, thermo = 'S4d-OdOsCs', shortDesc = """Sulfur/Oxygen Extension, Ryan Gillis""", - longDesc = + longDesc = """ " """, @@ -54831,7 +54831,7 @@ entry( index = 2466, label = "S4d-OdOsCs", - group = + group = """ 1 * S4d u0 p1 {2,D} {3,S} {4,S} 2 O2d ux {1,D} @@ -54845,7 +54845,7 @@ S298 = (12.6,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -54854,7 +54854,7 @@ entry( index = 2467, label = "S4d-OdOsCd", - group = + group = """ 1 * S4d u0 p1 {2,D} {3,S} {4,S} 2 O2d ux {1,D} @@ -54868,7 +54868,7 @@ S298 = (15.92,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -54877,7 +54877,7 @@ entry( index = 2468, label = "S4d-OdOO", - group = + group = """ 1 * S4d u0 p1 {2,D} {3,S} {4,S} 2 O2d ux {1,D} @@ -54891,7 +54891,7 @@ S298 = (10.96,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -54900,7 +54900,7 @@ entry( index = 2469, label = "S4d-OdOH", - group = + group = """ 1 * S4d u0 p1 {2,D} {3,S} {4,S} 2 O2d ux {1,D} @@ -54914,7 +54914,7 @@ S298 = (35.22,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -54923,7 +54923,7 @@ entry( index = 2470, label = "S4d-OdOS", - group = + group = """ 1 * S4d u0 p1 {2,D} {3,S} {4,S} 2 O2d ux {1,D} @@ -54937,7 +54937,7 @@ S298 = (17.5,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -54946,7 +54946,7 @@ entry( index = 2471, label = "S4d-OdSS", - group = + group = """ 1 * S4d u0 p1 {2,D} {3,S} {4,S} 2 O2d ux {1,D} @@ -54960,7 +54960,7 @@ S298 = (23.27,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -54969,7 +54969,7 @@ entry( index = 2472, label = "S4d-OdSH", - group = + group = """ 1 * S4d u0 p1 {2,D} {3,S} {4,S} 2 O2d ux {1,D} @@ -54983,7 +54983,7 @@ S298 = (39.74,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -54992,14 +54992,14 @@ entry( index = 2473, label = "S4d-Cd", - group = + group = """ 1 * S4d u0 p1 {2,D} 2 C ux {1,D} """, thermo = 'S4d-CdCC', shortDesc = """Sulfur/Oxygen Extension, Ryan Gillis""", - longDesc = + longDesc = """ " """, @@ -55008,7 +55008,7 @@ entry( index = 2474, label = "S4d-CdCC", - group = + group = """ 1 * S4d u0 p1 {2,D} {3,S} {4,S} 2 C ux {1,D} @@ -55022,7 +55022,7 @@ S298 = (-29.43,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -55031,7 +55031,7 @@ entry( index = 2475, label = "S4d-CdCH", - group = + group = """ 1 * S4d u0 p1 {2,D} {3,S} {4,S} 2 C ux {1,D} @@ -55045,7 +55045,7 @@ S298 = (-20.06,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -55054,7 +55054,7 @@ entry( index = 2476, label = "S4d-CdHH", - group = + group = """ 1 * S4d u0 p1 {2,D} {3,S} {4,S} 2 C ux {1,D} @@ -55068,7 +55068,7 @@ S298 = (1.02,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -55077,7 +55077,7 @@ entry( index = 2477, label = "S4d-CdOC", - group = + group = """ 1 * S4d u0 p1 {2,D} {3,S} {4,S} 2 C ux {1,D} @@ -55091,7 +55091,7 @@ S298 = (-41.43,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -55100,7 +55100,7 @@ entry( index = 2478, label = "S4d-CdOH", - group = + group = """ 1 * S4d u0 p1 {2,D} {3,S} {4,S} 2 C ux {1,D} @@ -55114,7 +55114,7 @@ S298 = (-18.81,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -55123,14 +55123,14 @@ entry( index = 2479, label = "S4d-Sd", - group = + group = """ 1 * S4d u0 p1 {2,D} 2 S ux {1,D} """, thermo = 'S4d-SdOC', shortDesc = """Sulfur/Oxygen Extension, Ryan Gillis""", - longDesc = + longDesc = """ " """, @@ -55139,7 +55139,7 @@ entry( index = 2480, label = "S4d-SdOC", - group = + group = """ 1 * S4d u0 p1 {2,D} {3,S} {4,S} 2 S ux {1,D} @@ -55153,7 +55153,7 @@ S298 = (-38.29,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -55162,7 +55162,7 @@ entry( index = 2481, label = "S4d-SdOH", - group = + group = """ 1 * S4d u0 p1 {2,D} {3,S} {4,S} 2 S ux {1,D} @@ -55176,7 +55176,7 @@ S298 = (-16.74,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -55185,7 +55185,7 @@ entry( index = 2482, label = "S4d-SdCH", - group = + group = """ 1 * S4d u0 p1 {2,D} {3,S} {4,S} 2 S ux {1,D} @@ -55199,7 +55199,7 @@ S298 = (24.87,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -55208,7 +55208,7 @@ entry( index = 2483, label = "S4d-SdSC", - group = + group = """ 1 * S4d u0 p1 {2,D} {3,S} {4,S} 2 S ux {1,D} @@ -55222,7 +55222,7 @@ S298 = (-36.46,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -55231,13 +55231,13 @@ entry( index = 2484, label = "S4s", - group = + group = """ 1 * S4s u0 """, thermo = 'S4s-CCCH', shortDesc = """Sulfur/Oxygen Extension, Ryan Gillis""", - longDesc = + longDesc = """ " Couldn't converge these geometries to calculate values and so I copied the S6s values that seem similarly unfavorable @@ -55247,7 +55247,7 @@ entry( index = 2485, label = "S4s-OCCH", - group = + group = """ 1 * S4s u0 p1 {2,S} {3,S} {4,S} {5,S} 2 O ux {1,S} @@ -55262,7 +55262,7 @@ S298 = (-21.17,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2018""", - longDesc = + longDesc = """ " """, @@ -55271,7 +55271,7 @@ entry( index = 2486, label = "S4s-CCCH", - group = + group = """ 1 * S4s u0 p1 {2,S} {3,S} {4,S} {5,S} 2 C ux {1,S} @@ -55286,7 +55286,7 @@ S298 = (-10.57,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -55295,7 +55295,7 @@ entry( index = 2487, label = "S4s-OOCC", - group = + group = """ 1 * S4s u0 p1 {2,S} {3,S} {4,S} {5,S} 2 O ux {1,S} @@ -55310,7 +55310,7 @@ S298 = (-46.41,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2018""", - longDesc = + longDesc = """ " """, @@ -55319,7 +55319,7 @@ entry( index = 2488, label = "S4s-SOCH", - group = + group = """ 1 * S4s u0 p1 {2,S} {3,S} {4,S} {5,S} 2 S ux {1,S} @@ -55334,7 +55334,7 @@ S298 = (-10.63,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -55343,7 +55343,7 @@ entry( index = 2489, label = "S4s-SOOH", - group = + group = """ 1 * S4s u0 p1 {2,S} {3,S} {4,S} {5,S} 2 S ux {1,S} @@ -55358,7 +55358,7 @@ S298 = (-46.41,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2018""", - longDesc = + longDesc = """ " """, @@ -55367,13 +55367,13 @@ entry( index = 2490, label = "S4t", - group = + group = """ 1 * S4t u0 """, thermo = 'S4t-CtC', shortDesc = """Sulfur/Oxygen Extension, Ryan Gillis""", - longDesc = + longDesc = """ " """, @@ -55382,7 +55382,7 @@ entry( index = 2491, label = "S4t-CtC", - group = + group = """ 1 * S4t u0 p1 {2,T} {3,S} 2 C ux {1,T} @@ -55395,7 +55395,7 @@ S298 = (45.08,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -55404,7 +55404,7 @@ entry( index = 2492, label = "S4t-CtH", - group = + group = """ 1 * S4t u0 p1 {2,T} {3,S} 2 C ux {1,T} @@ -55417,7 +55417,7 @@ S298 = (66.64,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -55426,7 +55426,7 @@ entry( index = 2493, label = "S4t-CtO", - group = + group = """ 1 * S4t u0 p1 {2,T} {3,S} 2 C ux {1,T} @@ -55439,7 +55439,7 @@ S298 = (46.32,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -55448,13 +55448,13 @@ entry( index = 2494, label = "S6s", - group = + group = """ 1 * S6s u0 """, thermo = 'S6s-CCCCCH', shortDesc = """Sulfur/Oxygen Extension, Ryan Gillis""", - longDesc = + longDesc = """ " """, @@ -55463,7 +55463,7 @@ entry( index = 2495, label = "S6s-CCCCCH", - group = + group = """ 1 * S6s u0 p0 {2,S} {3,S} {4,S} {5,S} {6,S} {7,S} 2 C ux {1,S} @@ -55480,7 +55480,7 @@ S298 = (-111.16,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " Calculated at CBS-QB3, June 2017 @@ -55490,7 +55490,7 @@ entry( index = 2496, label = "S6s-OCCCCH", - group = + group = """ 1 * S6s u0 p0 {2,S} {3,S} {4,S} {5,S} {6,S} {7,S} 2 O ux {1,S} @@ -55507,7 +55507,7 @@ S298 = (-90.21,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -55516,7 +55516,7 @@ entry( index = 2497, label = "S6s-SOOCCH", - group = + group = """ 1 * S6s u0 p0 {2,S} {3,S} {4,S} {5,S} {6,S} {7,S} 2 S ux {1,S} @@ -55533,7 +55533,7 @@ S298 = (-66.41,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " Calculated at CBS-QB3, June 2017 @@ -55543,13 +55543,13 @@ entry( index = 2498, label = "S6d", - group = + group = """ 1 * S6d u0 """, thermo = 'S6d-OdCCCH', shortDesc = """Sulfur/Oxygen Extension, Ryan Gillis""", - longDesc = + longDesc = """ " """, @@ -55558,7 +55558,7 @@ entry( index = 2499, label = "S6d-OdOCCH", - group = + group = """ 1 * S6d u0 p0 {2,S} {3,S} {4,S} {5,D} {6,S} 2 O ux {1,S} @@ -55574,7 +55574,7 @@ S298 = (-25.46,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -55583,7 +55583,7 @@ entry( index = 2500, label = "S6d-OdCCCH", - group = + group = """ 1 * S6d u0 p0 {2,S} {3,S} {4,S} {5,D} {6,S} 2 C ux {1,S} @@ -55599,7 +55599,7 @@ S298 = (-37.87,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2018""", - longDesc = + longDesc = """ " """, @@ -55608,13 +55608,13 @@ entry( index = 2501, label = "S6dd", - group = + group = """ 1 * S6dd u0 """, thermo = 'S6dd-OdOd', shortDesc = """Sulfur/Oxygen Extension, Ryan Gillis""", - longDesc = + longDesc = """ " """, @@ -55623,7 +55623,7 @@ entry( index = 2502, label = "S6dd-OdOd", - group = + group = """ 1 * S6dd u0 p0 {2,D} {3,D} 2 O2d ux {1,D} @@ -55631,7 +55631,7 @@ """, thermo = 'S6dd-OdOdCC', shortDesc = """Sulfur/Oxygen Extension, Ryan Gillis""", - longDesc = + longDesc = """ " """, @@ -55640,7 +55640,7 @@ entry( index = 2503, label = "S6dd-OdOdHH", - group = + group = """ 1 * S6dd u0 p0 {2,D} {3,D} {4,S} {5,S} 2 O2d ux {1,D} @@ -55655,7 +55655,7 @@ S298 = (61.76,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -55664,7 +55664,7 @@ entry( index = 2504, label = "S6dd-OdOdCC", - group = + group = """ 1 * S6dd u0 p0 {2,D} {3,D} {4,S} {5,S} 2 O2d ux {1,D} @@ -55674,7 +55674,7 @@ """, thermo = 'S6dd-OdOdCsCs', shortDesc = """Sulfur/Oxygen Extension, Ryan Gillis""", - longDesc = + longDesc = """ " Inferred from a least squares fit from 40 species mostly calculated at cbsqb3, 4/2017, Ryan Gillis @@ -55684,7 +55684,7 @@ entry( index = 2505, label = "S6dd-OdOdCsCs", - group = + group = """ 1 * S6dd u0 p0 {2,D} {3,D} {4,S} {5,S} 2 O2d ux {1,D} @@ -55699,7 +55699,7 @@ S298 = (1.03,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -55708,7 +55708,7 @@ entry( index = 2506, label = "S6dd-OdOdCdCd", - group = + group = """ 1 * S6dd u0 p0 {2,D} {3,D} {4,S} {5,S} 2 O2d ux {1,D} @@ -55723,7 +55723,7 @@ S298 = (5.39,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -55732,7 +55732,7 @@ entry( index = 2507, label = "S6dd-OdOdCH", - group = + group = """ 1 * S6dd u0 p0 {2,D} {3,D} {4,S} {5,S} 2 O2d ux {1,D} @@ -55742,7 +55742,7 @@ """, thermo = 'S6dd-OdOdCsH', shortDesc = """Sulfur/Oxygen Extension, Ryan Gillis""", - longDesc = + longDesc = """ " Inferred from a least squares fit from 40 species mostly calculated at cbsqb3, 4/2017, Ryan Gillis @@ -55752,7 +55752,7 @@ entry( index = 2508, label = "S6dd-OdOdCsH", - group = + group = """ 1 * S6dd u0 p0 {2,D} {3,D} {4,S} {5,S} 2 O2d ux {1,D} @@ -55767,7 +55767,7 @@ S298 = (32.2,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -55776,7 +55776,7 @@ entry( index = 2509, label = "S6dd-OdOdCdH", - group = + group = """ 1 * S6dd u0 p0 {2,D} {3,D} {4,S} {5,S} 2 O2d ux {1,D} @@ -55791,7 +55791,7 @@ S298 = (34.66,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -55800,7 +55800,7 @@ entry( index = 2510, label = "S6dd-OdOdCS", - group = + group = """ 1 * S6dd u0 p0 {2,D} {3,D} {4,S} {5,S} 2 O2d ux {1,D} @@ -55815,7 +55815,7 @@ S298 = (12.81,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -55824,7 +55824,7 @@ entry( index = 2511, label = "S6dd-OdOdCO", - group = + group = """ 1 * S6dd u0 p0 {2,D} {3,D} {4,S} {5,S} 2 O2d ux {1,D} @@ -55834,7 +55834,7 @@ """, thermo = 'S6dd-OdOdCsOs', shortDesc = """Sulfur/Oxygen Extension, Ryan Gillis""", - longDesc = + longDesc = """ " Inferred from a least squares fit from 40 species mostly calculated at cbsqb3, 4/2017, Ryan Gillis @@ -55844,7 +55844,7 @@ entry( index = 2512, label = "S6dd-OdOdCsOs", - group = + group = """ 1 * S6dd u0 p0 {2,D} {3,D} {4,S} {5,S} 2 O2d ux {1,D} @@ -55859,7 +55859,7 @@ S298 = (9.6,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -55868,7 +55868,7 @@ entry( index = 2513, label = "S6dd-OdOdCdOs", - group = + group = """ 1 * S6dd u0 p0 {2,D} {3,D} {4,S} {5,S} 2 O2d ux {1,D} @@ -55883,7 +55883,7 @@ S298 = (11.82,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -55892,7 +55892,7 @@ entry( index = 2514, label = "S6dd-OdOdOO", - group = + group = """ 1 * S6dd u0 p0 {2,D} {3,D} {4,S} {5,S} 2 O2d ux {1,D} @@ -55907,7 +55907,7 @@ S298 = (15.1,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -55916,7 +55916,7 @@ entry( index = 2515, label = "S6dd-OdOdOH", - group = + group = """ 1 * S6dd u0 p0 {2,D} {3,D} {4,S} {5,S} 2 O2d ux {1,D} @@ -55931,7 +55931,7 @@ S298 = (40.9,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -55940,7 +55940,7 @@ entry( index = 2516, label = "S6dd-OdOdOS", - group = + group = """ 1 * S6dd u0 p0 {2,D} {3,D} {4,S} {5,S} 2 O2d ux {1,D} @@ -55955,7 +55955,7 @@ S298 = (21.78,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -55964,7 +55964,7 @@ entry( index = 2517, label = "S6dd-OdOdSS", - group = + group = """ 1 * S6dd u0 p0 {2,D} {3,D} {4,S} {5,S} 2 O2d ux {1,D} @@ -55979,7 +55979,7 @@ S298 = (24.66,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -55988,7 +55988,7 @@ entry( index = 2518, label = "S6dd-OdOdSH", - group = + group = """ 1 * S6dd u0 p0 {2,D} {3,D} {4,S} {5,S} 2 O2d ux {1,D} @@ -56003,7 +56003,7 @@ S298 = (44.42,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -56012,7 +56012,7 @@ entry( index = 2519, label = "S6dd-OdCd", - group = + group = """ 1 * S6dd u0 p0 {2,D} {3,D} 2 O2d u0 {1,D} @@ -56020,7 +56020,7 @@ """, thermo = 'S6dd-OdCdCC', shortDesc = """Sulfur/Oxygen Extension, Ryan Gillis""", - longDesc = + longDesc = """ " """, @@ -56029,7 +56029,7 @@ entry( index = 2520, label = "S6dd-OdCdCC", - group = + group = """ 1 * S6dd u0 p0 {2,D} {3,D} {4,S} {5,S} 2 O2d u0 {1,D} @@ -56044,7 +56044,7 @@ S298 = (-29.64,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -56053,7 +56053,7 @@ entry( index = 2521, label = "S6dd-OdCdCH", - group = + group = """ 1 * S6dd u0 p0 {2,D} {3,D} {4,S} {5,S} 2 O2d u0 {1,D} @@ -56068,7 +56068,7 @@ S298 = (-21.89,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -56077,7 +56077,7 @@ entry( index = 2522, label = "S6dd-OdCdOC", - group = + group = """ 1 * S6dd u0 p0 {2,D} {3,D} {4,S} {5,S} 2 O2d u0 {1,D} @@ -56092,7 +56092,7 @@ S298 = (-44.17,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -56101,7 +56101,7 @@ entry( index = 2523, label = "S6dd-OdCdOO", - group = + group = """ 1 * S6dd u0 p0 {2,D} {3,D} {4,S} {5,S} 2 O2d u0 {1,D} @@ -56116,7 +56116,7 @@ S298 = (-37.31,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -56125,7 +56125,7 @@ entry( index = 2524, label = "S6dd-OdCdOH", - group = + group = """ 1 * S6dd u0 p0 {2,D} {3,D} {4,S} {5,S} 2 O2d u0 {1,D} @@ -56140,7 +56140,7 @@ S298 = (-13.94,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -56149,7 +56149,7 @@ entry( index = 2525, label = "S6dd-OdCdSH", - group = + group = """ 1 * S6dd u0 p0 {2,D} {3,D} {4,S} {5,S} 2 O2d u0 {1,D} @@ -56164,7 +56164,7 @@ S298 = (-5.77,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -56173,7 +56173,7 @@ entry( index = 2526, label = "S6dd-OdCdOS", - group = + group = """ 1 * S6dd u0 p0 {2,D} {3,D} {4,S} {5,S} 2 O2d u0 {1,D} @@ -56188,7 +56188,7 @@ S298 = (-28.94,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -56197,7 +56197,7 @@ entry( index = 2527, label = "S6dd-CdCd", - group = + group = """ 1 * S6dd u0 p0 {2,D} {3,D} 2 C ux {1,D} @@ -56205,7 +56205,7 @@ """, thermo = 'S6dd-CdCdCC', shortDesc = """Sulfur/Oxygen Extension, Ryan Gillis""", - longDesc = + longDesc = """ " """, @@ -56214,7 +56214,7 @@ entry( index = 2528, label = "S6dd-CdCdCC", - group = + group = """ 1 * S6dd u0 p0 {2,D} {3,D} {4,S} {5,S} 2 C ux {1,D} @@ -56229,7 +56229,7 @@ S298 = (-104.28,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -56238,7 +56238,7 @@ entry( index = 2529, label = "S6dd-CdCdCH", - group = + group = """ 1 * S6dd u0 p0 {2,D} {3,D} {4,S} {5,S} 2 C ux {1,D} @@ -56253,7 +56253,7 @@ S298 = (-73.49,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -56262,7 +56262,7 @@ entry( index = 2530, label = "S6dd-CdCdOC", - group = + group = """ 1 * S6dd u0 p0 {2,D} {3,D} {4,S} {5,S} 2 C ux {1,D} @@ -56277,7 +56277,7 @@ S298 = (-98.33,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -56286,7 +56286,7 @@ entry( index = 2531, label = "S6dd-OdSd", - group = + group = """ 1 * S6dd u0 p0 {2,D} {3,D} 2 O2d u0 {1,D} @@ -56294,7 +56294,7 @@ """, thermo = 'S6dd-OdSdOC', shortDesc = """Sulfur/Oxygen Extension, Ryan Gillis""", - longDesc = + longDesc = """ " """, @@ -56303,7 +56303,7 @@ entry( index = 2532, label = "S6dd-OdSdOC", - group = + group = """ 1 * S6dd u0 p0 {2,D} {3,D} {4,S} {5,S} 2 O2d u0 {1,D} @@ -56318,7 +56318,7 @@ S298 = (-43.9,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -56327,7 +56327,7 @@ entry( index = 2533, label = "S6dd-OdSdOH", - group = + group = """ 1 * S6dd u0 p0 {2,D} {3,D} {4,S} {5,S} 2 O2d u0 {1,D} @@ -56342,7 +56342,7 @@ S298 = (-11.85,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -56351,7 +56351,7 @@ entry( index = 2534, label = "S6dd-OdSdCH", - group = + group = """ 1 * S6dd u0 p0 {2,D} {3,D} {4,S} {5,S} 2 O2d u0 {1,D} @@ -56366,7 +56366,7 @@ S298 = (-20.03,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -56375,13 +56375,13 @@ entry( index = 2535, label = "S6ddd", - group = + group = """ 1 * S6ddd u0 """, thermo = 'S6ddd-OdXdXd', shortDesc = """Sulfur/Oxygen Extension, Ryan Gillis""", - longDesc = + longDesc = """ " """, @@ -56390,7 +56390,7 @@ entry( index = 2536, label = "S6ddd-OdOdOd", - group = + group = """ 1 * S6ddd u0 p0 {2,D} {3,D} {4,D} 2 O2d ux {1,D} @@ -56404,7 +56404,7 @@ S298 = (61.47,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -56413,7 +56413,7 @@ entry( index = 2537, label = "S6ddd-OdOdXd", - group = + group = """ 1 * S6ddd u0 p0 {2,D} {3,D} {4,D} 2 O2d ux {1,D} @@ -56427,7 +56427,7 @@ S298 = (14.06,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -56436,7 +56436,7 @@ entry( index = 2538, label = "S6ddd-OdXdXd", - group = + group = """ 1 * S6ddd u0 p0 {2,D} {3,D} {4,D} 2 O2d ux {1,D} @@ -56450,7 +56450,7 @@ S298 = (-36.84,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -56459,13 +56459,13 @@ entry( index = 2539, label = "S6t", - group = + group = """ 1 * S6t u0 """, thermo = 'S6t-CtCCC', shortDesc = """Sulfur/Oxygen Extension, Ryan Gillis""", - longDesc = + longDesc = """ " """, @@ -56474,7 +56474,7 @@ entry( index = 2540, label = "S6t-CtCCC", - group = + group = """ 1 * S6t u0 p0 {2,T} {3,S} {4,S} {5,S} 2 C ux {1,T} @@ -56489,7 +56489,7 @@ S298 = (41.24,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -56498,7 +56498,7 @@ entry( index = 2541, label = "S6t-CtHHH", - group = + group = """ 1 * S6t u0 p0 {2,T} {3,S} {4,S} {5,S} 2 C ux {1,T} @@ -56513,7 +56513,7 @@ S298 = (67.32,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -56522,7 +56522,7 @@ entry( index = 2542, label = "S6t-CtOCC", - group = + group = """ 1 * S6t u0 p0 {2,T} {3,S} {4,S} {5,S} 2 C ux {1,T} @@ -56537,7 +56537,7 @@ S298 = (-13.95,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -56546,7 +56546,7 @@ entry( index = 2543, label = "S6t-CtOCH", - group = + group = """ 1 * S6t u0 p0 {2,T} {3,S} {4,S} {5,S} 2 C ux {1,T} @@ -56561,7 +56561,7 @@ S298 = (17.2,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -56570,13 +56570,13 @@ entry( index = 2544, label = "S6td", - group = + group = """ 1 * S6td u0 """, thermo = 'S6td-CtCdC', shortDesc = """Sulfur/Oxygen Extension, Ryan Gillis""", - longDesc = + longDesc = """ " """, @@ -56585,7 +56585,7 @@ entry( index = 2545, label = "S6td-CtCdC", - group = + group = """ 1 * S6td u0 p0 {2,T} {3,D} {4,S} 2 C ux {1,T} @@ -56599,7 +56599,7 @@ S298 = (-7.14,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -56608,7 +56608,7 @@ entry( index = 2546, label = "S6td-CtOdC", - group = + group = """ 1 * S6td u0 p0 {2,T} {3,D} {4,S} 2 C ux {1,T} @@ -56622,7 +56622,7 @@ S298 = (42.23,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -56631,7 +56631,7 @@ entry( index = 2547, label = "S6td-CtOdH", - group = + group = """ 1 * S6td u0 p0 {2,T} {3,D} {4,S} 2 C ux {1,T} @@ -56645,7 +56645,7 @@ S298 = (72.22,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -56654,7 +56654,7 @@ entry( index = 2548, label = "Cl1s", - group = + group = """ 1 * Cl1s u0 """, @@ -56665,7 +56665,7 @@ S298 = (0,'cal/(mol*K)'), ), shortDesc = """Dummy Chlorine group""", - longDesc = + longDesc = """ Dummy group for singly-bonded chlorine. Benson groups for chloroalkanes already account for Cl in the Carbon-centered groups. """, @@ -56674,7 +56674,7 @@ entry( index = 2549, label = "Br1s", - group = + group = """ 1 * Br1s u0 """, @@ -56685,7 +56685,7 @@ S298 = (0,'cal/(mol*K)'), ), shortDesc = """Dummy Bromine group""", - longDesc = + longDesc = """ Dummy group for singly-bonded bromine. Benson groups for chloroalkanes already account for Br in the Carbon-centered groups. """, @@ -56694,7 +56694,7 @@ entry( index = 2550, label = "F1s", - group = + group = """ 1 * F1s u0 """, @@ -56705,7 +56705,7 @@ S298 = (0,'cal/(mol*K)'), ), shortDesc = """Dummy Fluorine group""", - longDesc = + longDesc = """ Dummy group for singly-bonded fluroine. Benson groups for chloroalkanes already account for F in the Carbon-centered groups. """, @@ -56714,7 +56714,7 @@ entry( index = 2551, label = "I1s", - group = + group = """ 1 * I1s u0 """, @@ -56725,7 +56725,7 @@ S298 = (0,'cal/(mol*K)'), ), shortDesc = """Dummy Iodine group""", - longDesc = + longDesc = """ Dummy group for singly-bonded iodine. Benson groups for iodoalkanes already account for I in the Carbon-centered groups. @@ -56735,13 +56735,13 @@ entry( index = 2552, label = "N", - group = + group = """ 1 * N u0 """, thermo = 'N3s-CsCsCs', shortDesc = """Derived from nitrogen species in RMG thermo libraries""", - longDesc = + longDesc = """ """, @@ -56750,7 +56750,7 @@ entry( index = 2553, label = "N5sc-HHHN", - group = + group = """ 1 * N5sc u0 {2,S} {3,S} {4,S} {5,S} 2 N u0 {1,S} @@ -56765,7 +56765,7 @@ S298 = (54.1744,'cal/(mol*K)','+|-',4.5509), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -56776,7 +56776,7 @@ entry( index = 2554, label = "N5sc-HHNN", - group = + group = """ 1 * N5sc u0 {2,S} {3,S} {4,S} {5,S} 2 N u0 {1,S} @@ -56791,7 +56791,7 @@ S298 = (31.5519,'cal/(mol*K)','+|-',3.8276), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -56802,7 +56802,7 @@ entry( index = 2555, label = "N5sc-HHNO", - group = + group = """ 1 * N5sc u0 {2,S} {3,S} {4,S} {5,S} 2 [O2s,O0sc] u0 {1,S} @@ -56817,7 +56817,7 @@ S298 = (32.9555,'cal/(mol*K)','+|-',0.631575), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -56828,7 +56828,7 @@ entry( index = 2556, label = "N5sc-HNNO", - group = + group = """ 1 * N5sc u0 {2,S} {3,S} {4,S} {5,S} 2 [O2s,O0sc] u0 {1,S} @@ -56843,7 +56843,7 @@ S298 = (17.4467,'cal/(mol*K)','+|-',4.0959), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -56854,7 +56854,7 @@ entry( index = 2557, label = "N5sc-HHOO", - group = + group = """ 1 * N5sc u0 {2,S} {3,S} {4,S} {5,S} 2 [O2s,O0sc] u0 {1,S} @@ -56869,7 +56869,7 @@ S298 = (41.3019,'cal/(mol*K)','+|-',3.05785), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -56880,7 +56880,7 @@ entry( index = 2558, label = "N5sc-HNOO", - group = + group = """ 1 * N5sc u0 {2,S} {3,S} {4,S} {5,S} 2 [O2s,O0sc] u0 {1,S} @@ -56895,7 +56895,7 @@ S298 = (20.4312,'cal/(mol*K)','+|-',5.36096), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -56906,7 +56906,7 @@ entry( index = 2559, label = "N5sc-HOOO", - group = + group = """ 1 * N5sc u0 {2,S} {3,S} {4,S} {5,S} 2 [O2s,O0sc] u0 {1,S} @@ -56921,7 +56921,7 @@ S298 = (25.9988,'cal/(mol*K)','+|-',8.89385), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -56932,7 +56932,7 @@ entry( index = 2560, label = "N5sc-CHHO", - group = + group = """ 1 * N5sc u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -56947,7 +56947,7 @@ S298 = (32.9601,'cal/(mol*K)','+|-',1.03123), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -56958,7 +56958,7 @@ entry( index = 2561, label = "N5sc-CHNO", - group = + group = """ 1 * N5sc u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -56973,7 +56973,7 @@ S298 = (16.0271,'cal/(mol*K)','+|-',3.81264), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -56984,7 +56984,7 @@ entry( index = 2562, label = "N5sc-CHOO", - group = + group = """ 1 * N5sc u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -56999,7 +56999,7 @@ S298 = (20.7846,'cal/(mol*K)','+|-',5.49034), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -57010,7 +57010,7 @@ entry( index = 2563, label = "N5sc-CCHO", - group = + group = """ 1 * N5sc u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -57025,7 +57025,7 @@ S298 = (18.1132,'cal/(mol*K)','+|-',4.77905), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -57036,13 +57036,13 @@ entry( index = 2564, label = "N1s", - group = + group = """ 1 * N1s u0 p2 """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ Nitrogen with two lone pairs and a single bond """, @@ -57051,7 +57051,7 @@ entry( index = 2565, label = "N1s-H", - group = + group = """ 1 * N1s u0 p2 {2,S} 2 H u0 p0 {1,S} @@ -57063,7 +57063,7 @@ S298 = (43.3053,'cal/(mol*K)'), ), shortDesc = """NH(S)""", - longDesc = + longDesc = """ Data base on species NH(S), source: GRIMech3.0-N """, @@ -57072,7 +57072,7 @@ entry( index = 2566, label = "N1s-Cs", - group = + group = """ 1 * N1s u0 p2 {2,S} 2 Cs u0 p0 {1,S} @@ -57084,7 +57084,7 @@ S298 = (146.117,'J/(mol*K)'), ), shortDesc = """[N]-CH3(S)""", - longDesc = + longDesc = """ Data base on species CH3N(S), source: thermo_DFT_CCSDTF12_BAC level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC @@ -57096,7 +57096,7 @@ entry( index = 2567, label = "N1s-Cd", - group = + group = """ 1 * N1s u0 p2 {2,S} 2 Cd u0 p0 {1,S} @@ -57108,7 +57108,7 @@ S298 = (17.4527,'cal/(mol*K)','+|-',1.47507), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -57119,14 +57119,14 @@ entry( index = 2568, label = "N1s-N1s", - group = + group = """ 1 * N1s u0 p2 {2,S} 2 N1s u0 p2 {1,S} """, thermo = 'N1s-H', shortDesc = """[N][N](S)""", - longDesc = + longDesc = """ Pointing to NH(S), so far no better alternative """, @@ -57135,14 +57135,14 @@ entry( index = 2569, label = "N1s-O2s", - group = + group = """ 1 * N1s u0 p2 {2,S} 2 O u0 {1,S} """, thermo = 'N1s-H', shortDesc = """[N]-OH(S)""", - longDesc = + longDesc = """ Pointing to NH(S), so far no better alternative """, @@ -57151,7 +57151,7 @@ entry( index = 2570, label = "N1s-N3s", - group = + group = """ 1 * N1s u0 p2 {2,S} 2 N u0 {1,S} @@ -57163,7 +57163,7 @@ S298 = (23,'cal/(mol*K)'), ), shortDesc = """[N]-NH2(S)""", - longDesc = + longDesc = """ Data base on species H2NN(S), source: Curran thermo library subtracting the N3s-N3sFF group @@ -57174,7 +57174,7 @@ entry( index = 2571, label = "N1dc", - group = + group = """ 1 * N1dc u0 p2 {2,D} 2 R!H ux {1,D} @@ -57186,7 +57186,7 @@ S298 = (0,'cal/(mol*K)'), ), shortDesc = """""", - longDesc = + longDesc = """ """, @@ -57195,7 +57195,7 @@ entry( index = 2572, label = "N1dc-N5ddc", - group = + group = """ 1 N5ddc u0 {2,D} 2 * N1dc u0 p2 c-1 {1,D} @@ -57207,7 +57207,7 @@ S298 = (10.4792,'J/(mol*K)','+|-',2.08819), ), shortDesc = """Group added & fitted from RMG thermo libraries by Hao-Wei Pang""", - longDesc = + longDesc = """ Fitted from following species using Ridge regression @@ -57218,7 +57218,7 @@ entry( index = 2573, label = "N1sc", - group = + group = """ 1 * N1sc u0 {2,S} {3,S} 2 R ux {1,S} @@ -57226,7 +57226,7 @@ """, thermo = None, shortDesc = """Derived from nitrogen species in RMG thermo libraries""", - longDesc = + longDesc = """ Nitrogen with two lone pairs and two single bonds """, @@ -57235,7 +57235,7 @@ entry( index = 2574, label = "N1sc-HN", - group = + group = """ 1 * N1sc u0 {2,S} {3,S} 2 N u0 {1,S} @@ -57248,7 +57248,7 @@ S298 = (4.98596,'cal/(mol*K)','+|-',3.17609), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -57260,7 +57260,7 @@ entry( index = 2575, label = "N1sc-NN", - group = + group = """ 1 * N1sc u0 {2,S} {3,S} 2 N u0 {1,S} @@ -57273,7 +57273,7 @@ S298 = (-13.4423,'cal/(mol*K)','+|-',3.36455), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -57285,7 +57285,7 @@ entry( index = 2576, label = "N1sc-NO", - group = + group = """ 1 * N1sc u0 {2,S} {3,S} 2 [O2s,O0sc] u0 {1,S} @@ -57298,7 +57298,7 @@ S298 = (-5.73454,'cal/(mol*K)','+|-',6.07722), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -57309,7 +57309,7 @@ entry( index = 2577, label = "N1sc-CH", - group = + group = """ 1 * N1sc u0 {2,S} {3,S} 2 C u0 {1,S} @@ -57322,7 +57322,7 @@ S298 = (8.98529,'cal/(mol*K)','+|-',2.13802), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -57333,7 +57333,7 @@ entry( index = 2578, label = "N1sc-CN", - group = + group = """ 1 * N1sc u0 {2,S} {3,S} 2 C u0 {1,S} @@ -57346,7 +57346,7 @@ S298 = (-12.944,'cal/(mol*K)','+|-',3.56871), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -57357,13 +57357,13 @@ entry( index = 2579, label = "N3s", - group = + group = """ 1 * N3s u0 """, thermo = 'N3s-CsCsCs', shortDesc = """Derived from nitrogen species in RMG thermo libraries""", - longDesc = + longDesc = """ """, @@ -57372,7 +57372,7 @@ entry( index = 2580, label = "N3s-HHN", - group = + group = """ 1 * N3s u0 {2,S} {3,S} {4,S} 2 N u0 {1,S} @@ -57386,7 +57386,7 @@ S298 = (26.3409,'cal/(mol*K)','+|-',1.42427), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -57398,7 +57398,7 @@ entry( index = 2581, label = "N3s-N3dHH", - group = + group = """ 1 * N3s u0 {2,S} {3,S} {4,S} 2 H u0 {1,S} @@ -57412,7 +57412,7 @@ S298 = (27.8814,'cal/(mol*K)','+|-',0.674207), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -57424,7 +57424,7 @@ entry( index = 2582, label = "N3s-N3sHH", - group = + group = """ 1 * N3s u0 {2,S} {3,S} {4,S} 2 H u0 {1,S} @@ -57438,7 +57438,7 @@ S298 = (28.5424,'cal/(mol*K)','+|-',0.416259), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -57450,7 +57450,7 @@ entry( index = 2583, label = "N3s-HNN", - group = + group = """ 1 * N3s u0 {2,S} {3,S} {4,S} 2 N u0 {1,S} @@ -57464,7 +57464,7 @@ S298 = (6.96526,'cal/(mol*K)','+|-',0.479665), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -57476,7 +57476,7 @@ entry( index = 2584, label = "N3s-H(NO)(NO)", - group = + group = """ 1 * N3s u0 {2,S} {3,S} {4,S} 2 N5dc u0 {1,S} {5,D} @@ -57492,7 +57492,7 @@ S298 = (0.331207,'cal/(mol*K)','+|-',3.41964), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -57503,7 +57503,7 @@ entry( index = 2585, label = "N3s-NNN", - group = + group = """ 1 * N3s u0 {2,S} {3,S} {4,S} 2 N u0 {1,S} @@ -57517,7 +57517,7 @@ S298 = (-12.9623,'cal/(mol*K)','+|-',1.48235), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -57528,7 +57528,7 @@ entry( index = 2586, label = "N3s-HNO", - group = + group = """ 1 * N3s u0 {2,S} {3,S} {4,S} 2 [O2s,O0sc] u0 {1,S} @@ -57542,7 +57542,7 @@ S298 = (14.2132,'cal/(mol*K)','+|-',2.97607), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -57553,7 +57553,7 @@ entry( index = 2587, label = "N3s-NNO", - group = + group = """ 1 * N3s u0 {2,S} {3,S} {4,S} 2 [O2s,O0sc] u0 {1,S} @@ -57567,7 +57567,7 @@ S298 = (-7.26937,'cal/(mol*K)','+|-',3.19586), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -57578,7 +57578,7 @@ entry( index = 2588, label = "N3s-HOO", - group = + group = """ 1 * N3s u0 {2,S} {3,S} {4,S} 2 [O2s,O0sc] u0 {1,S} @@ -57592,7 +57592,7 @@ S298 = (22.4189,'cal/(mol*K)','+|-',5.94778), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -57603,7 +57603,7 @@ entry( index = 2589, label = "N3s-NOO", - group = + group = """ 1 * N3s u0 {2,S} {3,S} {4,S} 2 [O2s,O0sc] u0 {1,S} @@ -57617,7 +57617,7 @@ S298 = (1.75182,'cal/(mol*K)','+|-',6.03727), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -57628,7 +57628,7 @@ entry( index = 2590, label = "N3s-OOO", - group = + group = """ 1 * N3s u0 {2,S} {3,S} {4,S} 2 [O2s,O0sc] u0 {1,S} @@ -57642,7 +57642,7 @@ S298 = (9.0163,'cal/(mol*K)','+|-',9.07181), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -57653,7 +57653,7 @@ entry( index = 2591, label = "N3s-CHO", - group = + group = """ 1 * N3s u0 {2,S} {3,S} {4,S} 2 C u0 {1,S} @@ -57667,7 +57667,7 @@ S298 = (14.1592,'cal/(mol*K)','+|-',3.13517), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -57678,7 +57678,7 @@ entry( index = 2592, label = "N3s-CsHOs", - group = + group = """ 1 * N3s u0 {2,S} {3,S} {4,S} 2 Cs u0 {1,S} @@ -57692,7 +57692,7 @@ S298 = (14.3478,'cal/(mol*K)','+|-',3.13807), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -57703,7 +57703,7 @@ entry( index = 2593, label = "N3s-CNN", - group = + group = """ 1 * N3s u0 {2,S} {3,S} {4,S} 2 C u0 {1,S} @@ -57717,7 +57717,7 @@ S298 = (-15.5287,'cal/(mol*K)','+|-',1.47188), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -57729,7 +57729,7 @@ entry( index = 2594, label = "N3s-CNO", - group = + group = """ 1 * N3s u0 {2,S} {3,S} {4,S} 2 C u0 {1,S} @@ -57743,7 +57743,7 @@ S298 = (-7.89173,'cal/(mol*K)','+|-',3.22209), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -57754,7 +57754,7 @@ entry( index = 2595, label = "N3s-COO", - group = + group = """ 1 * N3s u0 {2,S} {3,S} {4,S} 2 C u0 {1,S} @@ -57768,7 +57768,7 @@ S298 = (0.39157,'cal/(mol*K)','+|-',6.09655), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -57779,7 +57779,7 @@ entry( index = 2596, label = "N3s-CCO", - group = + group = """ 1 * N3s u0 {2,S} {3,S} {4,S} 2 C u0 {1,S} @@ -57793,7 +57793,7 @@ S298 = (-6.69736,'cal/(mol*K)','+|-',3.90633), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -57804,7 +57804,7 @@ entry( index = 2597, label = "N3s-CsCsOs", - group = + group = """ 1 * N3s u0 {2,S} {3,S} {4,S} 2 Cs u0 {1,S} @@ -57818,7 +57818,7 @@ S298 = (-8.10924,'cal/(mol*K)','+|-',3.74377), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -57829,7 +57829,7 @@ entry( index = 2598, label = "N3s-CHH", - group = + group = """ 1 * N3s u0 {2,S} {3,S} {4,S} 2 C u0 {1,S} @@ -57843,7 +57843,7 @@ S298 = (27.1318,'cal/(mol*K)','+|-',1.20968), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -57855,7 +57855,7 @@ entry( index = 2599, label = "N3s-CsHH", - group = + group = """ 1 * N3s u0 {2,S} {3,S} {4,S} 2 Cs u0 {1,S} @@ -57869,7 +57869,7 @@ S298 = (28.389,'cal/(mol*K)','+|-',1.00211), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -57883,7 +57883,7 @@ entry( index = 2600, label = "N3s-CbHH", - group = + group = """ 1 * N3s u0 {2,S} {3,S} {4,S} 2 Cb u0 {1,S} @@ -57897,7 +57897,7 @@ S298 = (29.71,'cal/(mol*K)'), ), shortDesc = """""", - longDesc = + longDesc = """ """, @@ -57906,7 +57906,7 @@ entry( index = 2601, label = "N3s-(CO)HH", - group = + group = """ 1 * N3s u0 {2,S} {3,S} {4,S} 2 CO u0 {1,S} {5,D} @@ -57921,7 +57921,7 @@ S298 = (26.3812,'cal/(mol*K)','+|-',1.50645), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -57934,7 +57934,7 @@ entry( index = 2602, label = "N3s-CdHH", - group = + group = """ 1 * N3s u0 {2,S} {3,S} {4,S} 2 Cd u0 {1,S} @@ -57948,7 +57948,7 @@ S298 = (27.7407,'cal/(mol*K)','+|-',0.879288), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -57960,7 +57960,7 @@ entry( index = 2603, label = "N3s-CCH", - group = + group = """ 1 * N3s u0 {2,S} {3,S} {4,S} 2 C u0 {1,S} @@ -57974,7 +57974,7 @@ S298 = (6.9169,'cal/(mol*K)','+|-',1.90103), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -57985,7 +57985,7 @@ entry( index = 2604, label = "N3s-CsCsH", - group = + group = """ 1 * N3s u0 {2,S} {3,S} {4,S} 2 Cs u0 {1,S} @@ -57999,7 +57999,7 @@ S298 = (7.62071,'cal/(mol*K)','+|-',1.98852), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -58012,7 +58012,7 @@ entry( index = 2605, label = "N3s-CbCsH", - group = + group = """ 1 * N3s u0 {2,S} {3,S} {4,S} 2 Cb u0 {1,S} @@ -58026,7 +58026,7 @@ S298 = (0,'cal/(mol*K)'), ), shortDesc = """""", - longDesc = + longDesc = """ """, @@ -58035,7 +58035,7 @@ entry( index = 2606, label = "N3s-CbCbH", - group = + group = """ 1 * N3s u0 {2,S} {3,S} {4,S} 2 Cb u0 {1,S} @@ -58049,7 +58049,7 @@ S298 = (0,'cal/(mol*K)'), ), shortDesc = """""", - longDesc = + longDesc = """ """, @@ -58058,7 +58058,7 @@ entry( index = 2607, label = "N3s-(CO)CsH", - group = + group = """ 1 * N3s u0 {2,S} {3,S} {4,S} 2 CO u0 {1,S} {5,D} @@ -58073,7 +58073,7 @@ S298 = (8.54505,'cal/(mol*K)','+|-',2.39938), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -58085,7 +58085,7 @@ entry( index = 2608, label = "N3s-(CO)CbH", - group = + group = """ 1 * N3s u0 {2,S} {3,S} {4,S} 2 CO u0 {1,S} {5,D} @@ -58100,7 +58100,7 @@ S298 = (0,'cal/(mol*K)'), ), shortDesc = """""", - longDesc = + longDesc = """ """, @@ -58109,7 +58109,7 @@ entry( index = 2609, label = "N3s-(CO)(CO)H", - group = + group = """ 1 * N3s u0 {2,S} {3,S} {4,S} 2 CO u0 {1,S} {5,D} @@ -58125,7 +58125,7 @@ S298 = (4.20445,'cal/(mol*K)','+|-',3.75571), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -58136,7 +58136,7 @@ entry( index = 2610, label = "N3s-(CdCd)CsH", - group = + group = """ 1 * N3s u0 {2,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} {4,S} @@ -58152,7 +58152,7 @@ S298 = (6.77424,'cal/(mol*K)','+|-',1.97668), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -58163,7 +58163,7 @@ entry( index = 2611, label = "N3s-CCC", - group = + group = """ 1 * N3s u0 {2,S} {3,S} {4,S} 2 C u0 {1,S} @@ -58177,7 +58177,7 @@ S298 = (-13.3686,'cal/(mol*K)','+|-',3.35773), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -58188,7 +58188,7 @@ entry( index = 2612, label = "N3s-CsCsCs", - group = + group = """ 1 * N3s u0 {2,S} {3,S} {4,S} 2 Cs u0 {1,S} @@ -58202,7 +58202,7 @@ S298 = (-15.9137,'cal/(mol*K)','+|-',3.0407), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -58215,7 +58215,7 @@ entry( index = 2613, label = "N3s-CbCsCs", - group = + group = """ 1 * N3s u0 {2,S} {3,S} {4,S} 2 Cb u0 {1,S} @@ -58229,7 +58229,7 @@ S298 = (0,'cal/(mol*K)'), ), shortDesc = """""", - longDesc = + longDesc = """ """, @@ -58238,7 +58238,7 @@ entry( index = 2614, label = "N3s-(CO)CsCs", - group = + group = """ 1 * N3s u0 {2,S} {3,S} {4,S} 2 CO u0 {1,S} {5,D} @@ -58253,7 +58253,7 @@ S298 = (-15.0338,'cal/(mol*K)','+|-',3.66079), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -58265,7 +58265,7 @@ entry( index = 2615, label = "N3s-(CO)(CO)Cs", - group = + group = """ 1 * N3s u0 {2,S} {3,S} {4,S} 2 CO u0 {1,S} {5,D} @@ -58276,7 +58276,7 @@ """, thermo = 'N3s-(CO)CsCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -58285,7 +58285,7 @@ entry( index = 2616, label = "N3s-(CO)(CO)Cb", - group = + group = """ 1 * N3s u0 {2,S} {3,S} {4,S} 2 CO u0 {1,S} {5,D} @@ -58301,7 +58301,7 @@ S298 = (0,'cal/(mol*K)'), ), shortDesc = """""", - longDesc = + longDesc = """ """, @@ -58310,7 +58310,7 @@ entry( index = 2617, label = "N3s-(CdCd)CsCs", - group = + group = """ 1 * N3s u0 {2,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} {4,S} @@ -58326,7 +58326,7 @@ S298 = (-16.9361,'cal/(mol*K)','+|-',4.09216), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -58337,7 +58337,7 @@ entry( index = 2618, label = "N3s-NCH", - group = + group = """ 1 * N3s u0 {2,S} {3,S} {4,S} 2 N u0 {1,S} @@ -58351,7 +58351,7 @@ S298 = (6.56984,'cal/(mol*K)','+|-',1.00166), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -58363,7 +58363,7 @@ entry( index = 2619, label = "N3s-N3sCbH", - group = + group = """ 1 * N3s u0 {2,S} {3,S} {4,S} 2 N3s u0 {1,S} @@ -58377,7 +58377,7 @@ S298 = (0,'cal/(mol*K)'), ), shortDesc = """""", - longDesc = + longDesc = """ """, @@ -58386,7 +58386,7 @@ entry( index = 2620, label = "N3s-N3sCsH", - group = + group = """ 1 * N3s u0 {2,S} {3,S} {4,S} 2 Cs u0 {1,S} @@ -58400,7 +58400,7 @@ S298 = (6.95511,'cal/(mol*K)','+|-',1.06094), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -58411,7 +58411,7 @@ entry( index = 2621, label = "N3s-NCC", - group = + group = """ 1 * N3s u0 {2,S} {3,S} {4,S} 2 N u0 {1,S} @@ -58425,7 +58425,7 @@ S298 = (-14.5227,'cal/(mol*K)','+|-',2.91142), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -58436,7 +58436,7 @@ entry( index = 2622, label = "N3s-NCdCs", - group = + group = """ 1 * N3s u0 {2,S} {3,S} {4,S} 2 N u0 {1,S} @@ -58450,7 +58450,7 @@ S298 = (-10.8834,'cal/(mol*K)','+|-',3.56212), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -58461,7 +58461,7 @@ entry( index = 2623, label = "N3s-(CdCd)CsN3s", - group = + group = """ 1 * N3s u0 {2,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} {4,S} @@ -58477,7 +58477,7 @@ S298 = (-16.4283,'cal/(mol*K)','+|-',3.53634), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -58488,7 +58488,7 @@ entry( index = 2624, label = "N3s-NCsCs", - group = + group = """ 1 * N3s u0 {2,S} {3,S} {4,S} 2 N u0 {1,S} @@ -58502,7 +58502,7 @@ S298 = (-7.22677,'cal/(mol*K)','+|-',2.46664), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -58514,7 +58514,7 @@ entry( index = 2625, label = "N3s-CsCsN3s", - group = + group = """ 1 * N3s u0 {2,S} {3,S} {4,S} 2 Cs u0 {1,S} @@ -58528,7 +58528,7 @@ S298 = (-15.5187,'cal/(mol*K)','+|-',2.35396), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -58539,7 +58539,7 @@ entry( index = 2626, label = "N3s-OsHH", - group = + group = """ 1 * N3s u0 {2,S} {3,S} {4,S} 2 O2s u0 {1,S} @@ -58553,7 +58553,7 @@ S298 = (36.4436,'cal/(mol*K)','+|-',2.98136), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -58564,7 +58564,7 @@ entry( index = 2627, label = "N3s-OsHH(Os)", - group = + group = """ 1 * N3s u0 {2,S} {3,S} {4,S} 2 O2s u0 {1,S} {5,S} @@ -58579,7 +58579,7 @@ S298 = (0,'J/(mol*K)'), ), shortDesc = """""", - longDesc = + longDesc = """ """, @@ -58588,7 +58588,7 @@ entry( index = 2628, label = "N3s-HHH", - group = + group = """ 1 * N3s u0 p1 c0 {2,S} {3,S} {4,S} 2 H u0 {1,S} @@ -58602,7 +58602,7 @@ S298 = (192.497,'J/(mol*K)','+|-',1.0441), ), shortDesc = """Group added & fitted from RMG thermo libraries by Hao-Wei Pang""", - longDesc = + longDesc = """ Fitted from following species using Ridge regression @@ -58616,13 +58616,13 @@ entry( index = 2629, label = "N3d", - group = + group = """ 1 * N3d u0 """, thermo = None, shortDesc = """Derived from nitrogen species in RMG thermo libraries""", - longDesc = + longDesc = """ """, @@ -58631,7 +58631,7 @@ entry( index = 2630, label = "N3dOd-C", - group = + group = """ 1 * N3d u0 {2,D} {3,S} 2 O2d u0 {1,D} @@ -58639,7 +58639,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -58648,7 +58648,7 @@ entry( index = 2631, label = "N3dOd-Cs", - group = + group = """ 1 * N3d u0 {2,D} {3,S} 2 O2d u0 {1,D} @@ -58661,7 +58661,7 @@ S298 = (34.9295,'cal/(mol*K)','+|-',1.19404), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -58672,7 +58672,7 @@ entry( index = 2632, label = "N3dOd-Cd", - group = + group = """ 1 * N3d u0 {2,D} {3,S} 2 O2d u0 {1,D} @@ -58685,7 +58685,7 @@ S298 = (30.8721,'cal/(mol*K)','+|-',1.13773), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -58696,7 +58696,7 @@ entry( index = 2633, label = "N3dOd-Ct", - group = + group = """ 1 * N3d u0 {2,D} {3,S} 2 O2d u0 {1,D} @@ -58709,7 +58709,7 @@ S298 = (31.1965,'cal/(mol*K)','+|-',1.56028), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -58720,7 +58720,7 @@ entry( index = 2634, label = "N3dOd-CO", - group = + group = """ 1 * N3d u0 {2,S} {3,D} 2 CO u0 {1,S} {4,D} @@ -58734,7 +58734,7 @@ S298 = (32.4915,'cal/(mol*K)','+|-',1.90584), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -58745,7 +58745,7 @@ entry( index = 2635, label = "N3dOd-N", - group = + group = """ 1 * N3d u0 {2,D} {3,S} 2 O2d u0 {1,D} @@ -58753,7 +58753,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -58762,7 +58762,7 @@ entry( index = 2636, label = "N3dOd-N3s", - group = + group = """ 1 * N3d u0 {2,D} {3,S} 2 O2d u0 {1,D} @@ -58775,7 +58775,7 @@ S298 = (31.67,'cal/(mol*K)','+|-',0.616567), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -58786,7 +58786,7 @@ entry( index = 2637, label = "N3dOd-N3d", - group = + group = """ 1 * N3d u0 {2,D} {3,S} 2 O2d u0 {1,D} @@ -58799,7 +58799,7 @@ S298 = (32.8572,'cal/(mol*K)','+|-',0.813057), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -58811,7 +58811,7 @@ entry( index = 2638, label = "N3dOd-N5sdtc", - group = + group = """ 1 * N3d u0 {2,D} {3,S} 2 O2d u0 {1,D} @@ -58824,7 +58824,7 @@ S298 = (32.394,'cal/(mol*K)','+|-',3.07318), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -58835,7 +58835,7 @@ entry( index = 2639, label = "N3dOd-N1sc", - group = + group = """ 1 * N3d u0 {2,D} {3,S} 2 O2d u0 {1,D} @@ -58848,7 +58848,7 @@ S298 = (30.9861,'cal/(mol*K)','+|-',3.29466), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -58859,7 +58859,7 @@ entry( index = 2640, label = "N3dOd-O", - group = + group = """ 1 * N3d u0 {2,D} {3,S} 2 O2d u0 {1,D} @@ -58872,7 +58872,7 @@ S298 = (40.1336,'cal/(mol*K)','+|-',3.02948), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -58885,7 +58885,7 @@ entry( index = 2641, label = "N3d-OdOH", - group = + group = """ 1 * N3d u0 {2,S} {3,D} 2 O2s u0 {1,S} {4,S} @@ -58899,7 +58899,7 @@ S298 = (41.2391,'cal/(mol*K)','+|-',4.23114), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -58910,7 +58910,7 @@ entry( index = 2642, label = "N3d-HN", - group = + group = """ 1 * N3d u0 {2,S} {3,D} 2 H u0 {1,S} @@ -58923,7 +58923,7 @@ S298 = (24.5152,'cal/(mol*K)','+|-',1.85501), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -58936,7 +58936,7 @@ entry( index = 2643, label = "N3d-N3dH", - group = + group = """ 1 * N3d u0 {2,S} {3,D} 2 H u0 {1,S} @@ -58949,7 +58949,7 @@ S298 = (26.1731,'cal/(mol*K)','+|-',0.488953), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -58961,7 +58961,7 @@ entry( index = 2644, label = "N3d-NN", - group = + group = """ 1 * N3d u0 {2,S} {3,D} 2 N u0 {1,S} @@ -58974,7 +58974,7 @@ S298 = (6.4678,'cal/(mol*K)','+|-',0.64525), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -58986,7 +58986,7 @@ entry( index = 2645, label = "N3d-N3dN3s", - group = + group = """ 1 * N3d u0 {2,D} {3,S} 2 N3d u0 {1,D} @@ -58999,7 +58999,7 @@ S298 = (5.79104,'cal/(mol*K)','+|-',0.592832), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -59010,7 +59010,7 @@ entry( index = 2646, label = "N3d-NO", - group = + group = """ 1 * N3d u0 {2,S} {3,D} 2 [O2s,O0sc] u0 {1,S} @@ -59023,7 +59023,7 @@ S298 = (13.6426,'cal/(mol*K)','+|-',3.01855), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -59034,7 +59034,7 @@ entry( index = 2647, label = "N3d-OC", - group = + group = """ 1 * N3d u0 {2,D} {3,S} 2 [Cd,Cdd] u0 {1,D} @@ -59042,7 +59042,7 @@ """, thermo = 'N3d-OCd', shortDesc = """Derived from nitrogen species in RMG thermo libraries""", - longDesc = + longDesc = """ """, @@ -59051,7 +59051,7 @@ entry( index = 2648, label = "N3d-OCd", - group = + group = """ 1 * N3d u0 {2,D} {3,S} 2 Cd u0 {1,D} @@ -59064,7 +59064,7 @@ S298 = (7.42378,'cal/(mol*K)','+|-',3.33804), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -59075,7 +59075,7 @@ entry( index = 2649, label = "N3d-OCdd", - group = + group = """ 1 * N3d u0 {2,D} {3,S} 2 Cdd u0 {1,D} @@ -59088,7 +59088,7 @@ S298 = (7.92112,'cal/(mol*K)','+|-',3.56662), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -59099,7 +59099,7 @@ entry( index = 2650, label = "N3d-CN", - group = + group = """ 1 * N3d u0 {2,S} {3,D} 2 C u0 {1,S} @@ -59112,7 +59112,7 @@ S298 = (5.10239,'cal/(mol*K)','+|-',1.08973), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -59125,7 +59125,7 @@ entry( index = 2651, label = "N3d-N3dCs", - group = + group = """ 1 * N3d u0 {2,D} {3,S} 2 N3d u0 {1,D} @@ -59138,7 +59138,7 @@ S298 = (7.2059,'cal/(mol*K)','+|-',1.25348), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -59150,7 +59150,7 @@ entry( index = 2652, label = "N3d-N3dCs(CsCsCs)", - group = + group = """ 1 Cs u0 {2,S} {3,S} {4,S} {5,S} 2 * N3d u0 {1,S} {6,D} @@ -59166,7 +59166,7 @@ S298 = (0,'cal/(mol*K)'), ), shortDesc = """""", - longDesc = + longDesc = """ """, @@ -59175,7 +59175,7 @@ entry( index = 2653, label = "N3d-N3dCs(CsCsH)", - group = + group = """ 1 Cs u0 {2,S} {3,S} {4,S} {5,S} 2 * N3d u0 {1,S} {6,D} @@ -59191,7 +59191,7 @@ S298 = (0,'cal/(mol*K)'), ), shortDesc = """""", - longDesc = + longDesc = """ """, @@ -59200,7 +59200,7 @@ entry( index = 2654, label = "N3d-N3dCs(CsHH)", - group = + group = """ 1 Cs u0 {2,S} {3,S} {4,S} {5,S} 2 * N3d u0 {1,S} {6,D} @@ -59216,7 +59216,7 @@ S298 = (0,'cal/(mol*K)'), ), shortDesc = """""", - longDesc = + longDesc = """ """, @@ -59225,7 +59225,7 @@ entry( index = 2655, label = "N3d-N3dCs(HHH)", - group = + group = """ 1 Cs u0 {2,S} {3,S} {4,S} {5,S} 2 * N3d u0 {1,S} {6,D} @@ -59241,7 +59241,7 @@ S298 = (0,'cal/(mol*K)'), ), shortDesc = """""", - longDesc = + longDesc = """ """, @@ -59250,7 +59250,7 @@ entry( index = 2656, label = "N3d-NC", - group = + group = """ 1 * N3d u0 {2,D} {3,S} 2 [Cd,Cdd] u0 {1,D} @@ -59263,7 +59263,7 @@ S298 = (-0.87356,'cal/(mol*K)','+|-',2.01059), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -59275,7 +59275,7 @@ entry( index = 2657, label = "N3d-N3sCd", - group = + group = """ 1 * N3d u0 {2,D} {3,S} 2 Cd u0 {1,D} @@ -59288,7 +59288,7 @@ S298 = (-0.354093,'cal/(mol*K)','+|-',1.49056), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -59299,7 +59299,7 @@ entry( index = 2658, label = "N3d-N3sCdd", - group = + group = """ 1 * N3d u0 {2,D} {3,S} 2 Cdd u0 {1,D} @@ -59312,7 +59312,7 @@ S298 = (1.12613,'cal/(mol*K)','+|-',1.94332), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -59323,7 +59323,7 @@ entry( index = 2659, label = "N3d-N3dCd", - group = + group = """ 1 * N3d u0 {2,D} {3,S} 2 Cd u0 {1,D} @@ -59336,7 +59336,7 @@ S298 = (0.360588,'cal/(mol*K)','+|-',1.54962), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -59347,7 +59347,7 @@ entry( index = 2660, label = "N3d-N3dCdd", - group = + group = """ 1 * N3d u0 {2,D} {3,S} 2 Cdd u0 {1,D} @@ -59360,7 +59360,7 @@ S298 = (-0.69919,'cal/(mol*K)','+|-',2.04292), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -59371,7 +59371,7 @@ entry( index = 2661, label = "N3d-CC", - group = + group = """ 1 * N3d u0 {2,S} {3,D} 2 C u0 {1,S} @@ -59384,7 +59384,7 @@ S298 = (-0.3765,'cal/(mol*K)','+|-',1.45195), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -59395,7 +59395,7 @@ entry( index = 2662, label = "N3d-CdCs", - group = + group = """ 1 * N3d u0 {2,D} {3,S} 2 [Cd,Cdd] u0 {1,D} @@ -59408,7 +59408,7 @@ S298 = (0.957278,'cal/(mol*K)','+|-',1.24107), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -59420,7 +59420,7 @@ entry( index = 2663, label = "N3d-Cd(CsHHH)", - group = + group = """ 1 Cs u0 {2,S} {3,S} {4,S} {5,S} 2 * N3d u0 {1,S} {6,D} @@ -59436,7 +59436,7 @@ S298 = (0,'cal/(mol*K)'), ), shortDesc = """""", - longDesc = + longDesc = """ """, @@ -59445,7 +59445,7 @@ entry( index = 2664, label = "N3d-(HH)(HHH)CdCs", - group = + group = """ 1 Cs u0 {3,S} {4,S} {5,S} {6,S} 2 Cd u0 {3,D} {7,S} {8,S} @@ -59463,7 +59463,7 @@ S298 = (-7.07235,'J/(mol*K)','+|-',2.08819), ), shortDesc = """Group added & fitted from RMG thermo libraries by Hao-Wei Pang""", - longDesc = + longDesc = """ Fitted from following species using Ridge regression @@ -59474,7 +59474,7 @@ entry( index = 2665, label = "N3d-Cd(CsCsHH)", - group = + group = """ 1 Cs u0 {2,S} {3,S} {4,S} {5,S} 2 * N3d u0 {1,S} {6,D} @@ -59490,7 +59490,7 @@ S298 = (0,'cal/(mol*K)'), ), shortDesc = """""", - longDesc = + longDesc = """ """, @@ -59499,7 +59499,7 @@ entry( index = 2666, label = "N3d-CdH", - group = + group = """ 1 * N3d u0 {2,D} {3,S} 2 [Cd,Cdd] u0 {1,D} @@ -59512,7 +59512,7 @@ S298 = (20.1695,'cal/(mol*K)','+|-',1.45472), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -59524,7 +59524,7 @@ entry( index = 2667, label = "N3d-CddH", - group = + group = """ 1 * N3d u0 {2,D} {3,S} 2 Cdd u0 {1,D} @@ -59537,7 +59537,7 @@ S298 = (20.442,'cal/(mol*K)','+|-',1.93935), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -59548,7 +59548,7 @@ entry( index = 2668, label = "N3d-C2dH", - group = + group = """ 1 * N3d u0 p1 c0 {2,S} {3,D} 2 H u0 {1,S} @@ -59561,7 +59561,7 @@ S298 = (102.382,'J/(mol*K)','+|-',1.0441), ), shortDesc = """Group added & fitted from RMG thermo libraries by Hao-Wei Pang""", - longDesc = + longDesc = """ Fitted from following species using Ridge regression @@ -59572,7 +59572,7 @@ entry( index = 2669, label = "N3t", - group = + group = """ 1 * N3t u0 p1 {2,T} 2 R!H u0 {1,T} @@ -59584,7 +59584,7 @@ S298 = (0,'J/(mol*K)'), ), shortDesc = """""", - longDesc = + longDesc = """ """, @@ -59593,7 +59593,7 @@ entry( index = 2670, label = "N3t-CtH", - group = + group = """ 1 Ct u0 {2,T} {3,S} 2 * N3t u0 p1 {1,T} @@ -59606,7 +59606,7 @@ S298 = (0,'J/(mol*K)'), ), shortDesc = """""", - longDesc = + longDesc = """ Calculated by subtracting the data for the Ct-CtCs group (Ct-Cs STEIN and FAHR; J. PHYS. CHEM. 1985, 89, 17, 3714) from respective values from thermo_DFT_CCSDTF12_BAC data for the HCN species. """, @@ -59615,7 +59615,7 @@ entry( index = 2671, label = "N3t-N", - group = + group = """ 1 N u0 {2,T} 2 * N3t u0 p1 {1,T} @@ -59627,7 +59627,7 @@ S298 = (52.3996,'cal/(mol*K)','+|-',2.94573), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -59639,7 +59639,7 @@ entry( index = 2672, label = "N3t-(O2s)Ct", - group = + group = """ 1 Ct u0 {2,S} {3,T} 2 O2s u0 {1,S} @@ -59652,7 +59652,7 @@ S298 = (-8.12223,'J/(mol*K)','+|-',1.20562), ), shortDesc = """Group added & fitted from RMG thermo libraries by Hao-Wei Pang""", - longDesc = + longDesc = """ Fitted from following species using Ridge regression @@ -59665,7 +59665,7 @@ entry( index = 2673, label = "N3t-(Cs)Ct", - group = + group = """ 1 Ct u0 {2,S} {3,T} 2 Cs u0 {1,S} @@ -59678,7 +59678,7 @@ S298 = (-5.97391,'J/(mol*K)','+|-',2.08819), ), shortDesc = """Group added & fitted from RMG thermo libraries by Hao-Wei Pang""", - longDesc = + longDesc = """ Fitted from following species using Ridge regression @@ -59689,7 +59689,7 @@ entry( index = 2674, label = "N5dc", - group = + group = """ 1 * N5dc u0 """, @@ -59700,7 +59700,7 @@ S298 = (0,'cal/(mol*K)'), ), shortDesc = """Derived from nitrogen species in RMG thermo libraries""", - longDesc = + longDesc = """ """, @@ -59709,7 +59709,7 @@ entry( index = 2675, label = "N5dc-OdO0sc", - group = + group = """ 1 * N5dc u0 {2,S} {3,D} 2 O0sc u0 {1,S} @@ -59717,7 +59717,7 @@ """, thermo = 'N5dc-OdO0scC', shortDesc = """Derived from nitrogen species in RMG thermo libraries""", - longDesc = + longDesc = """ """, @@ -59726,7 +59726,7 @@ entry( index = 2676, label = "N5dc-OdO0scH", - group = + group = """ 1 * N5dc u0 {2,S} {3,D} {4,S} 2 O0sc u0 {1,S} @@ -59740,7 +59740,7 @@ S298 = (56.84,'cal/(mol*K)','+|-',2.94866), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -59751,7 +59751,7 @@ entry( index = 2677, label = "N5dc-OdO0scO", - group = + group = """ 1 * N5dc u0 {2,S} {3,D} {4,S} 2 O0sc u0 {1,S} @@ -59765,7 +59765,7 @@ S298 = (46.4949,'cal/(mol*K)','+|-',2.90055), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -59780,7 +59780,7 @@ entry( index = 2678, label = "N5dc-OdO0scC", - group = + group = """ 1 * N5dc u0 {2,S} {3,D} {4,S} 2 O0sc u0 {1,S} @@ -59794,7 +59794,7 @@ S298 = (38.3885,'cal/(mol*K)','+|-',1.13235), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -59809,7 +59809,7 @@ entry( index = 2679, label = "N5dc-OdO0scN", - group = + group = """ 1 * N5dc u0 {2,S} {3,D} {4,S} 2 O0sc u0 {1,S} @@ -59823,7 +59823,7 @@ S298 = (39.5436,'cal/(mol*K)','+|-',0.867658), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -59836,7 +59836,7 @@ entry( index = 2680, label = "N5dc-OdOs", - group = + group = """ 1 * N5dc u0 {2,S} {3,D} 2 O2s u0 {1,S} @@ -59844,7 +59844,7 @@ """, thermo = 'N5dc-OdOsN', shortDesc = """Derived from nitrogen species in RMG thermo libraries""", - longDesc = + longDesc = """ """, @@ -59853,7 +59853,7 @@ entry( index = 2681, label = "N5dc-OdOsN", - group = + group = """ 1 * N5dc u0 {2,D} {3,S} {4,S} 2 O2d u0 {1,D} @@ -59867,7 +59867,7 @@ S298 = (42.773,'cal/(mol*K)','+|-',3.32507), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -59878,7 +59878,7 @@ entry( index = 2682, label = "N5dc-CdO0sc", - group = + group = """ 1 * N5dc u0 {2,S} {3,D} 2 O0sc u0 {1,S} @@ -59891,7 +59891,7 @@ S298 = (25.7849,'cal/(mol*K)','+|-',1.54204), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -59902,7 +59902,7 @@ entry( index = 2683, label = "N5dc-CHH", - group = + group = """ 1 * N5dc u0 {2,S} {3,S} {4,D} 2 H u0 {1,S} @@ -59916,7 +59916,7 @@ S298 = (42.4381,'cal/(mol*K)','+|-',4.40261), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -59927,7 +59927,7 @@ entry( index = 2684, label = "N5dc-HNN", - group = + group = """ 1 * N5dc u0 {2,S} {3,S} {4,D} 2 N u0 {1,S} @@ -59941,7 +59941,7 @@ S298 = (33.7431,'cal/(mol*K)','+|-',2.11583), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -59952,7 +59952,7 @@ entry( index = 2685, label = "N5dc-HNO", - group = + group = """ 1 * N5dc u0 {2,S} {3,S} {4,D} 2 [O2s,O0sc] u0 {1,S} @@ -59966,7 +59966,7 @@ S298 = (32.5142,'cal/(mol*K)','+|-',1.40676), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -59977,7 +59977,7 @@ entry( index = 2686, label = "N5dc-OdNH", - group = + group = """ 1 * N5dc u0 {2,D} {3,S} {4,S} 2 O2d u0 {1,D} @@ -59991,7 +59991,7 @@ S298 = (49.6985,'cal/(mol*K)','+|-',3.19003), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -60002,7 +60002,7 @@ entry( index = 2687, label = "N5dc-NNO", - group = + group = """ 1 * N5dc u0 {2,S} {3,S} {4,D} 2 [O2s,O0sc] u0 {1,S} @@ -60016,7 +60016,7 @@ S298 = (15.2842,'cal/(mol*K)','+|-',3.75168), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -60027,7 +60027,7 @@ entry( index = 2688, label = "N5dc-CCH", - group = + group = """ 1 * N5dc u0 {2,S} {3,S} {4,D} 2 C u0 {1,S} @@ -60041,7 +60041,7 @@ S298 = (25.0064,'cal/(mol*K)','+|-',3.13053), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -60052,7 +60052,7 @@ entry( index = 2689, label = "N5dc-CNO", - group = + group = """ 1 * N5dc u0 {2,S} {3,S} {4,D} 2 C u0 {1,S} @@ -60066,7 +60066,7 @@ S298 = (15.3285,'cal/(mol*K)','+|-',2.32395), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -60078,7 +60078,7 @@ entry( index = 2690, label = "N5ddc", - group = + group = """ 1 * N5ddc u0 p0 c+1 """, @@ -60089,7 +60089,7 @@ S298 = (8.98529,'cal/(mol*K)','+|-',2.13802), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -60100,7 +60100,7 @@ entry( index = 2691, label = "N5ddc-O2d", - group = + group = """ 1 * N5ddc u0 p0 c+1 2 O2d u0 p2 c0 @@ -60112,7 +60112,7 @@ S298 = (52.3655,'cal/(mol*K)','+|-',2.94866), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -60123,7 +60123,7 @@ entry( index = 2692, label = "N5ddc-N1dc", - group = + group = """ 1 * N5ddc u0 p0 c+1 2 N1dc u0 p2 c-1 @@ -60135,7 +60135,7 @@ S298 = (33.3606,'cal/(mol*K)','+|-',1.57468), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -60148,7 +60148,7 @@ entry( index = 2693, label = "N5tc", - group = + group = """ 1 * N5tc u0 """, @@ -60159,7 +60159,7 @@ S298 = (0,'J/(mol*K)'), ), shortDesc = """""", - longDesc = + longDesc = """ """, @@ -60168,7 +60168,7 @@ entry( index = 2694, label = "N5tc-C2tcH", - group = + group = """ 1 * N5tc u0 p0 c+1 {2,S} {3,T} 2 H u0 {1,S} @@ -60181,13 +60181,300 @@ S298 = (64.8244,'J/(mol*K)','+|-',1.20562), ), shortDesc = """Group added & fitted from RMG thermo libraries by Hao-Wei Pang""", - longDesc = + longDesc = """ Fitted from following species using Ridge regression [C-]#[NH+] (HNC) from thermo_DFT_CCSDTF12_BAC [C-]#[NH+] (HNC) from NitrogenCurran [C-]#[NH+] (HNC) from NOx2018 +""" +) + +entry( + index = 2695, + label = "Li", + group = + """ + 1 * Li u0 + """, + thermo = ThermoData(Tdata=([300,400,500,600,800,1000,1500],'K'), + Cpdata=([19.8159,20.448,20.5125,20.7879,22.0157,23.6191,24.026],'J/(mol*K)'), + H298=(-84970.3,'J/mol'), S298=(136.842,'J/(mol*K)'), + Tmin=(10,'K'), Tmax=(3000,'K')), + shortDesc = """Derived from LithiumPrimaryThermo""", + longDesc = + """ +Fitted to species deltas with group additivity from LithiumPrimaryThermo: +['[Li]O', '[Li]OCC', '[Li]N', '[Li]NCC', '[Li]N(C)C', 'CCN(C)[Li]', '[LiH]', '[Li]OO', '[Li]OCCCCC=O', + '[Li]OCCCC=O', '[Li]OC(=O)OCCO', '[Li]C', '[Li]Cl', '[Li]OC1CCCO1', '[Li]OC1CCCCO1', '[Li]OC1CCO1', + '[Li]OCCC=O', '[Li]OC1CO1', '[Li]OCC=O', '[Li]OC(=O)OC', '[Li]N=C', '[Li]OC=C', '[Li]S', '[Li]OC=O', + '[Li]OC1OCCO1', '[Li]OCO', +'[Li]OS(=O)(=C)C', '[Li]OC', '[Li]NC', '[Li]CC', '[Li]OCF', '[Li]F', '[Li]OCCl'] +""", +) + +entry( + index = 2696, + label = "Li-S", + group = +""" +1 * Li u0 p0 c0 {2,S} +2 S u0 p2 {1,S} +""", + thermo = ThermoData(Tdata=([300,400,500,600,800,1000,1500],'K'), + Cpdata=([26.4574,32.7608,32.5247,33.5479,45.961,53.4886,44.017],'J/(mol*K)'), + H298=(23463.7,'J/mol'), S298=(231.011,'J/(mol*K)'), + Tmin=(10,'K'), Tmax=(3000,'K')), + shortDesc = """Derived from LithiumPrimaryThermo""", + longDesc = +""" +Fitted to species deltas with group additivity from LithiumPrimaryThermo: +['[Li]S'] +""", +) + +entry( + index = 2697, + label = "Li-O", + group = +""" +1 * Li u0 p0 c0 {2,S} +2 O u0 p2 c0 {1,S} +""", + thermo = ThermoData(Tdata=([300,400,500,600,800,1000,1500],'K'), + Cpdata=([12.5942,14.1534,15.2969,16.6155,18.5202,20.6693,20.1449],'J/(mol*K)'), + H298=(-139089,'J/mol'), S298=(92.6844,'J/(mol*K)'), + Tmin=(10,'K'), Tmax=(3000,'K')), + shortDesc = """Derived from LithiumPrimaryThermo""", + longDesc = +""" +Fitted to species deltas with group additivity from LithiumPrimaryThermo: +['[Li]O', '[Li]OCC', '[Li]OO', '[Li]OCCCCC=O', '[Li]OCCCC=O', '[Li]OC(=O)OCCO', + '[Li]OC1CCCO1', '[Li]OC1CCCCO1', '[Li]OC1CCO1', '[Li]OCCC=O', '[Li]OC1CO1', '[Li]OCC=O', + '[Li]OC(=O)OC', '[Li]OC=C', '[Li]OC=O', '[Li]OC1OCCO1', '[Li]OCO', +'[Li]OS(=O)(=C)C', '[Li]OC', '[Li]OCF', '[Li]OCCl'] +""", +) + +entry( + index = 2698, + label = "Li-OC", + group = +""" +1 O u0 p2 c0 {2,S} {3,S} +2 * Li u0 p0 c0 {1,S} +3 C u0 p0 c0 {1,S} +""", + thermo = ThermoData(Tdata=([300,400,500,600,800,1000,1500],'K'), + Cpdata=([12.5188,13.7784,14.7243,16.1301,18.3036,20.6494,19.8155],'J/(mol*K)'), + H298=(-139472,'J/mol'), S298=(89.1961,'J/(mol*K)'), + Tmin=(10,'K'), Tmax=(3000,'K')), + shortDesc = """Derived from LithiumPrimaryThermo""", + longDesc = +""" +Fitted to species deltas with group additivity from LithiumPrimaryThermo: +['[Li]OCC', '[Li]OCCCCC=O', '[Li]OCCCC=O', '[Li]OC(=O)OCCO', '[Li]OC1CCCO1', +'[Li]OC1CCCCO1', '[Li]OC1CCO1', '[Li]OCCC=O', '[Li]OC1CO1', '[Li]OCC=O', '[Li]OC(=O)OC', + '[Li]OC=C', '[Li]OC=O', '[Li]OC1OCCO1', +'[Li]OCO', '[Li]OC', '[Li]OCF', '[Li]OCCl'] +""", +) + +entry( + index = 2699, + label = "Li-OCH2C", + group = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 O u0 p2 c0 {1,S} {6,S} +3 C u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 * Li u0 p0 c0 {2,S} +""", + thermo = ThermoData(Tdata=([300,400,500,600,800,1000,1500],'K'), + Cpdata=([7.73572,10.9539,14.5646,17.3606,20.4205,23.7027,28.3325],'J/(mol*K)'), + H298=(-106946,'J/mol'), S298=(71.3401,'J/(mol*K)'), + Tmin=(10,'K'), Tmax=(3000,'K')), + shortDesc = """Derived from LithiumPrimaryThermo""", + longDesc = +""" +Fitted to species deltas with group additivity from LithiumPrimaryThermo: +['[Li]OCC', '[Li]OCCCCC=O', '[Li]OCCCC=O', '[Li]OCCC=O', '[Li]OCC=O'] +""", +) + +entry( + index = 2700, + label = "Li-OCH2O", + group = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 O u0 p2 c0 {1,S} {6,S} +3 O u0 p2 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 * Li u0 p0 c0 {2,S} +""", + thermo = ThermoData(Tdata=([300,400,500,600,800,1000,1500],'K'), + Cpdata=([12.2707,5.599,4.48972,6.65251,12.1521,17.5501,23.288],'J/(mol*K)'), + H298=(-113164,'J/mol'), S298=(105.227,'J/(mol*K)'), + Tmin=(10,'K'), Tmax=(3000,'K')), + shortDesc = """Derived from LithiumPrimaryThermo""", + longDesc = +""" +Fitted to species deltas with group additivity from LithiumPrimaryThermo: +['[Li]OCO'] +""", +) + +entry( + index = 2701, + label = "Li-OCOdO", + group = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,D} +2 O u0 p2 c0 {1,S} {5,S} +3 O u0 p2 c0 {1,S} +4 O u0 p2 c0 {1,D} +5 * Li u0 p0 c0 {2,S} +""", + thermo = ThermoData(Tdata=([300,400,500,600,800,1000,1500],'K'), + Cpdata=([9.29425,6.5686,6.49669,7.38186,9.33505,12.8073,18.9601],'J/(mol*K)'), + H298=(-191444,'J/mol'), S298=(79.4938,'J/(mol*K)'), + Tmin=(10,'K'), Tmax=(3000,'K')), + shortDesc = """Derived from LithiumPrimaryThermo""", + longDesc = +""" +Fitted to species deltas with group additivity from LithiumPrimaryThermo: +['[Li]OC(=O)OCCO', '[Li]OC(=O)OC'] +""", +) + +entry( + index = 2702, + label = "Li-OCring", + group = +""" +1 O u0 p2 c0 {2,S} {3,S} +2 * Li u0 p0 c0 {1,S} +3 C u0 p0 c0 r1 {1,S} +""", + thermo = ThermoData(Tdata=([300,400,500,600,800,1000,1500],'K'), + Cpdata=([13.1701,18.2553,17.9724,19.0919,22.4442,24.1883,11.6091],'J/(mol*K)'), + H298=(-152897,'J/mol'), S298=(96.1515,'J/(mol*K)'), + Tmin=(10,'K'), Tmax=(3000,'K')), + shortDesc = """Derived from LithiumPrimaryThermo""", + longDesc = +""" +Fitted to species deltas with group additivity from LithiumPrimaryThermo: +['[Li]OC1CCCO1', '[Li]OC1CCCCO1', '[Li]OC1CCO1', '[Li]OC1CO1', '[Li]OC1OCCO1'] +""", +) + +entry( + index = 2703, + label = "Li-N", + group = +""" +1 * Li u0 p0 c0 {2,S} +2 N u0 p1 c0 {1,S} +""", + thermo = ThermoData(Tdata=([300,400,500,600,800,1000,1500],'K'), + Cpdata=([35.001,31.8046,27.7158,23.6404,19.5335,17.3388,18.7987],'J/(mol*K)'), + H298=(38782.4,'J/mol'), S298=(181.31,'J/(mol*K)'), + Tmin=(10,'K'), Tmax=(3000,'K')), + shortDesc = """Derived from LithiumPrimaryThermo""", + longDesc = +""" +Fitted to species deltas with group additivity from LithiumPrimaryThermo: +['[Li]N', '[Li]NCC', '[Li]N(C)C', 'CCN(C)[Li]', '[Li]N=C', '[Li]NC'] +""", +) + +entry( + index = 2704, + label = "Li-NHC", + group = +""" +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 * Li u0 p0 c0 {1,S} +3 C u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +""", + thermo = ThermoData(Tdata=([300,400,500,600,800,1000,1500],'K'), + Cpdata=([35.8804,32.4188,28.9218,25.616,23.1289,22.4477,26.4318],'J/(mol*K)'), + H298=(45648.8,'J/mol'), S298=(212.482,'J/(mol*K)'), + Tmin=(10,'K'), Tmax=(3000,'K')), + shortDesc = """Derived from LithiumPrimaryThermo""", + longDesc = +""" +Fitted to species deltas with group additivity from LithiumPrimaryThermo: +['[Li]NCC', '[Li]NC'] +""", +) + +entry( + index = 2705, + label = "Li-NCC", + group = +""" +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 * Li u0 p0 c0 {1,S} +3 C u0 p0 c0 {1,S} +4 C u0 p0 c0 {1,S} +""", + thermo = ThermoData(Tdata=([300,400,500,600,800,1000,1500],'K'), + Cpdata=([28.6183,28.1527,25.9249,23.657,21.46,19.8191,19.2792],'J/(mol*K)'), + H298=(74424.4,'J/mol'), S298=(97.1806,'J/(mol*K)'), + Tmin=(10,'K'), Tmax=(3000,'K')), + shortDesc = """Derived from LithiumPrimaryThermo""", + longDesc = +""" +Fitted to species deltas with group additivity from LithiumPrimaryThermo: +['[Li]N(C)C', 'CCN(C)[Li]'] +""", +) + +entry( + index = 2706, + label = "Li-C", + group = +""" +1 * Li u0 p0 c0 {2,S} +2 C u0 p0 c0 {1,S} +""", + thermo = ThermoData(Tdata=([300,400,500,600,800,1000,1500],'K'), + Cpdata=([29.4592,28.0886,27.9514,29.1724,33.9256,39.67,51.3042],'J/(mol*K)'), + H298=(128282,'J/mol'), S298=(333.399,'J/(mol*K)'), + Tmin=(10,'K'), Tmax=(3000,'K')), + shortDesc = """Derived from LithiumPrimaryThermo""", + longDesc = +""" +Fitted to species deltas with group additivity from LithiumPrimaryThermo: +['[Li]C', '[Li]CC'] +""", +) + +entry( + index = 2707, + label = "O2d-S6dd", + group = +""" +1 S6dd u0 p0 c0 {2,D} +2 * O2d u0 p2 c0 {1,D} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (0,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = """define this group""", + longDesc = +""" +This associates all the energy of this subgroup with the associated S6dd contribution """, ) @@ -62491,6 +62778,7 @@ L4: O2d-Cd L4: O2d-O2d L4: O2d-Sd + L5: O2d-S6dd L4: O2d-N3d L4: O2d-N5dc L3: O2s @@ -62888,6 +63176,17 @@ L4: N5ddc-N1dc L3: N5tc L4: N5tc-C2tcH + L2: Li + L3: Li-S + L3: Li-O + L4: Li-OC + L5: Li-OCH2C + L5: Li-OCH2O + L5: Li-OCOdO + L5: Li-OCring + L3: Li-N + L4: Li-NHC + L4: Li-NCC + L3: Li-C """ ) - diff --git a/input/thermo/groups/radical.py b/input/thermo/groups/radical.py index e5dbfe7479..a0cc0d9df4 100644 --- a/input/thermo/groups/radical.py +++ b/input/thermo/groups/radical.py @@ -54702,6 +54702,28 @@ """, ) +entry( + index = 1999, + label = "CsOOOring", + group = +""" +1 * Cs u1 p0 c0 r1 {2,S} {3,S} {4,S} +2 O u0 p2 c0 {1,S} +3 O u0 p2 c0 {1,S} +4 O u0 p2 c0 {1,S} +""", + thermo = ThermoData(Tdata=([300,400,500,600,800,1000,1500],'K'), + Cpdata=([6.26292,6.76781,9.69622,10.7399,13.0866,16.6815,21.0262],'J/(mol*K)'), + H298=(-38534.5,'J/mol'), S298=(16.6252,'J/(mol*K)'), + Tmin=(10,'K'), Tmax=(3000,'K')), + shortDesc = """Derived from LithiumPrimaryThermo""", + longDesc = +""" +Fitted to species deltas with group additivity from LithiumPrimaryThermo: +['[Li]O[C]1OCCO1', '[Li]O[C]1OC(F)C(F)O1', '[Li]O[C]1OC=CO1', '[Li]O[C]1OCC(C)O1', '[Li]O[C]1OCC(F)O1'] +""", +) + tree( """ L1: Radical @@ -56069,6 +56091,7 @@ L5: CCsJN L6: CdCsJN L5: C2CsJN + L5: CsOOOring L4: CdsJ L5: CdBr1sCdd L6: Cdj(Cdd-Cd)(Br1s) diff --git a/input/thermo/libraries/LithiumAdditionalThermo.py b/input/thermo/libraries/LithiumAdditionalThermo.py new file mode 100644 index 0000000000..2c9203bb3b --- /dev/null +++ b/input/thermo/libraries/LithiumAdditionalThermo.py @@ -0,0 +1,829 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "LithiumAdditionalThermo" +shortDesc = "" +longDesc = """ +ARC v1.1.0 +ARC project LithiumAdditionalThermo + +Levels of theory used: + +Conformers: wb97x-d3/def2-tzvp, software: qchem (dft) +TS guesses: wb97x-d3/def2-tzvp +Optimization: wb97x-d3/def2-tzvp, software: qchem (dft) (using a fine grid) +Frequencies: wb97x-d3/def2-tzvp, software: qchem (dft) +Single point: ccsd(t)-f12/cc-pvdz-f12, software: molpro (wavefunction) +Rotor scans: b3lyp/6-311++g(d,p), software: gaussian (dft) +Using p-type bond additivity corrections for thermo + +Using the following ESS settings: {'gaussian': ['supercloud'], 'molpro': ['supercloud'], 'qchem': ['supercloud']} + +Considered the following species and TSs: +Species [Li]OO (run time: 0:23:05) +Species [Li]O[O] (run time: 0:21:15) +Species COC[CH]OC (run time: 6:27:53) +Species COCCO[CH2] (Failed!) (run time: None) +Species [Li]OCCOC (run time: 6:07:25) +Species [O-][Np][=O]O[Li] (run time: 0:39:37) +Species O1COCC1 (Failed!) (run time: None) +Species [Li]SSSSSS[Li] (run time: 11:44:03) +Species [Li]SS[S] (run time: 0:26:01) +Species O=C1OC[CH]O1 (Failed!) (run time: None) +Species O=C1OC[F][CH]O1 (run time: 1:03:35) +Species O=C1O[C][F]CO1 (Failed!) (run time: None) +Species O=C1O[C][F]C[F]O1 (run time: 1:37:01) +Species O=C[OC]O[CH2] (run time: 5:16:48) +Species CCtN (run time: 0:20:48) +Species [CH2]CtN (run time: 0:20:11) +Species [Li]N=[C]C (run time: 0:24:16) +Species [Li]N=CC (run time: 0:30:09) +Species [Li]N=C (run time: 0:19:37) +Species [Li]N=C=C (run time: 0:20:34) +Species COCCOC (run time: 3:08:50) + +Overall time since project initiation: 00:18:48 +""" +entry( + index = 0, + label = "[Li]OO", + molecule = +""" +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 Li u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.96243,0.00211417,3.29404e-05,-6.53666e-08,3.72714e-11,-21080.7,6.65108], Tmin=(10,'K'), Tmax=(614.26,'K')), + NASAPolynomial(coeffs=[4.30533,0.00915105,-6.87994e-06,2.41891e-09,-3.15799e-13,-21297.7,3.74038], Tmin=(614.26,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-175.291,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (83.1447,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'Li-O': 1, 'H-O': 1, 'O-O': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: The rotor scan has a barrier of 67.19 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li -0.68729143 -1.21360933 0.07695216 +O -0.62771607 0.49204230 -0.00516489 +O 0.73494540 -0.08631905 -0.09704373 +H 1.20180686 0.39642339 0.58672375 +""", +) + +entry( + index = 1, + label = "[Li]O[O]", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 O u1 p2 c0 {1,S} +3 Li u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.9853,0.000791066,1.72133e-05,-3.04125e-08,1.57387e-11,-11542,5.77239], Tmin=(10,'K'), Tmax=(645.692,'K')), + NASAPolynomial(coeffs=[3.62553,0.00676415,-5.36101e-06,1.87601e-09,-2.40063e-13,-11573.6,6.74632], Tmin=(645.692,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-95.9724,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (58.2013,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'Li-O': 1, 'O-O': 1} + +External symmetry: 2, optical isomers: 1 + +Geometry: +Li -0.01444823 -1.37193017 0.00000000 +O -0.65913100 0.26394730 0.00000000 +O 0.66445360 0.25010129 0.00000000 +""", +) + +entry( + index = 2, + label = "COC[CH]OC", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {5,S} {6,S} +3 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +6 C u1 p0 c0 {2,S} {3,S} {15,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.2406,0.070506,-0.000171881,3.09281e-07,-2.08971e-10,-22829,13.1729], Tmin=(10,'K'), Tmax=(489.702,'K')), + NASAPolynomial(coeffs=[2.70531,0.0493496,-2.888e-05,8.1487e-09,-8.92084e-13,-22470.5,18.4986], Tmin=(489.702,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-189.836,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (336.736,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-O': 4, 'C-H': 9, 'C-C': 1} +1D rotors: +pivots: [1, 2], dihedral: [7, 1, 2, 3], rotor symmetry: 3, max scan energy: 8.28 kJ/mol +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 16.94 kJ/mol +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 23.15 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +D 3 4 5 12 F +pivots: [4, 5], dihedral: [3, 4, 5, 6], rotor symmetry: 1, max scan energy: 38.93 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +D 12 3 4 5 F +D 1 2 3 4 F +pivots: [5, 6], dihedral: [4, 5, 6, 13], rotor symmetry: 3, max scan energy: 5.44 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 1.76280445 -1.14028112 0.01535472 +O 1.85942493 0.22225258 -0.31413538 +C 0.84295577 1.02552508 0.27589970 +C -0.52416311 0.78009486 -0.23463114 +O -1.25775150 -0.14695975 0.42283115 +C -2.52686961 -0.41591117 -0.13591336 +H 0.85826449 -1.60178204 -0.39638648 +H 1.75831141 -1.28893213 1.10351439 +H 2.63705044 -1.63474514 -0.40709567 +H 0.84672224 0.89000675 1.36637162 +H 1.13625240 2.05278481 0.05370717 +H -0.79252016 0.98513323 -1.26794064 +H -2.42920783 -0.79546964 -1.15823456 +H -2.99747553 -1.17400647 0.48667050 +H -3.14507867 0.48638583 -0.14296880 +""", +) + +entry( + index = 3, + label = "[Li]OCCOC", + molecule = +""" +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +6 Li u0 p0 c0 {2,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.89808,0.0101055,0.000301528,-1.28342e-06,1.78609e-09,-50304.1,10.3522], Tmin=(10,'K'), Tmax=(229.112,'K')), + NASAPolynomial(coeffs=[3.16406,0.0412046,-2.1783e-05,5.66016e-09,-5.84789e-13,-50318.5,11.7646], Tmin=(229.112,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-418.231,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (291.007,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-O': 3, 'C-H': 7, 'Li-O': 1, 'C-C': 1} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 86.08 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +D 2 3 4 5 F +A 1 2 3 F +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 91.57 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +A 1 2 3 F +D 1 2 3 7 F +pivots: [4, 5], dihedral: [3, 4, 5, 6], rotor symmetry: 1, max scan energy: 127.62 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +A 11 6 12 F +D 2 3 4 5 F +A 1 2 3 F +D 1 2 3 4 F +D 4 5 6 12 F +pivots: [5, 6], dihedral: [4, 5, 6, 11], rotor symmetry: 3, max scan energy: 8.79 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li -0.50221866 -1.71194050 0.01184218 +O -1.82753276 -0.65384702 -0.17741444 +C -1.42093045 0.59303321 0.20004486 +C 0.03163361 0.85603371 -0.19743982 +O 0.81801399 -0.27895361 0.22287199 +C 2.19368369 -0.11915975 -0.02894296 +H -2.00990241 1.41202738 -0.25918492 +H -1.49411261 0.76020104 1.29573083 +H 0.12355840 0.94059325 -1.28833635 +H 0.43991572 1.76067685 0.27072417 +H 2.59243868 0.74082965 0.51894507 +H 2.70755205 -1.01964393 0.30852594 +H 2.38619077 0.02755674 -1.09839934 +""", +) + +entry( + index = 4, + label = "[O-][Np][=O]O[Li]", + molecule = +""" +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p3 c-1 {4,S} +3 O u0 p2 c0 {4,D} +4 N u0 p0 c+1 {1,S} {2,S} {3,D} +5 Li u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.95668,0.00224764,6.75905e-05,-1.43287e-07,8.99133e-11,-34037.7,8.08388], Tmin=(10,'K'), Tmax=(544.829,'K')), + NASAPolynomial(coeffs=[4.02616,0.016487,-1.22206e-05,4.0602e-09,-4.98695e-13,-34264.2,5.78186], Tmin=(544.829,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-283.026,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (108.088,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'Li-O': 1, 'N=O': 1, 'N-O': 2} +1D rotors: +* Invalidated! pivots: [2, 4], dihedral: [1, 2, 4, 5], invalidation reason: Bond ([[1, 5]]) broke during the scan.Bond ([[4, 5]]) broke during the scan.The rotor scan has a barrier of 838.64 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) + + +External symmetry: 2, optical isomers: 1 + +Geometry: +O 0.44869627 -1.07437932 -0.00001231 +N -0.23520208 -0.00003792 -0.00000119 +O -1.43033770 -0.00025963 0.00001016 +O 0.44830940 1.07454773 -0.00001231 +Li 1.97168509 0.00024782 0.00003756 +""", +) + +entry( + index = 5, + label = "[Li]SSSSSS[Li]", + molecule = +""" +1 S u0 p2 c0 {2,S} {3,S} +2 S u0 p2 c0 {1,S} {4,S} +3 S u0 p2 c0 {1,S} {5,S} +4 S u0 p2 c0 {2,S} {6,S} +5 S u0 p2 c0 {3,S} {7,S} +6 S u0 p2 c0 {4,S} {8,S} +7 Li u0 p0 c0 {5,S} +8 Li u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.30954,0.0560127,0.000196548,-1.05043e-06,1.17098e-09,-27522.4,14.7361], Tmin=(10,'K'), Tmax=(369.41,'K')), + NASAPolynomial(coeffs=[15.5412,0.015747,-1.42513e-05,5.48079e-09,-7.52375e-13,-29055.1,-40.607], Tmin=(369.41,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-228.772,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (182.918,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'Li-S': 2, 'S-S': 5} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Bond ([[3, 8]]) broke during the scan.Bond ([[1, 5]]) broke during the scan.Bond ([[1, 2]]) broke during the scan.Bond ([[7, 8]]) broke during the scan.Bond ([[4, 5]]) broke during the scan.Bond ([[1, 7]]) broke during the scan. +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: Bond ([[1, 5]]) broke during the scan.Bond ([[1, 2]]) broke during the scan.Bond ([[3, 8]]) broke during the scan.Bond ([[3, 4]]) broke during the scan.Bond ([[7, 8]]) broke during the scan.Bond ([[2, 8]]) broke during the scan.Bond ([[5, 6]]) broke during the scan.Bond ([[6, 7]]) broke during the scan.Bond ([[1, 7]]) broke during the scan.Bond ([[2, 3]]) broke during the scan.Bond ([[1, 8]]) broke during the scan.Bond ([[4, 5]]) broke during the scan.Significant difference observed between consecutive conformersThe rotor scan has a barrier of 4638.47 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) +* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason: Bond ([[3, 8]]) broke during the scan.Bond ([[7, 8]]) broke during the scan.Significant difference observed between consecutive conformersCould not read energies +* Invalidated! pivots: [5, 6], dihedral: [4, 5, 6, 7], invalidation reason: Bond ([[3, 8]]) broke during the scan.Bond ([[7, 8]]) broke during the scan.Bond ([[1, 5]]) broke during the scan.Bond ([[1, 7]]) broke during the scan.Bond ([[1, 2]]) broke during the scan.Bond ([[3, 4]]) broke during the scan.Significant difference observed between consecutive conformersCould not read energies +* Invalidated! pivots: [6, 7], dihedral: [5, 6, 7, 8], invalidation reason: Bond ([[1, 5]]) broke during the scan.Bond ([[4, 5]]) broke during the scan.Bond ([[2, 8]]) broke during the scan.Bond ([[3, 8]]) broke during the scan.Bond ([[7, 8]]) broke during the scan.Bond ([[1, 2]]) broke during the scan.Bond ([[3, 4]]) broke during the scan.Significant difference observed between consecutive conformersThe rotor scan has a barrier of 237.71 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li -0.29772235 1.05143173 1.58432106 +S 1.86737597 1.47856214 0.61820790 +S 1.78870604 0.04532187 -0.85142696 +S 1.09821354 -1.72581236 -0.09506836 +S -0.72880491 -1.35829842 0.81752683 +S -2.02714156 -0.50336881 -0.50965304 +S -1.96695750 1.52131562 -0.08214317 +Li 0.14957097 1.84195652 -1.03805980 +""", +) + +entry( + index = 6, + label = "[Li]SS[S]", + molecule = +""" +multiplicity 2 +1 S u0 p2 c0 {2,S} {4,S} +2 S u0 p2 c0 {1,S} {3,S} +3 S u1 p2 c0 {2,S} +4 Li u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.82825,0.0127896,6.63646e-05,-2.64399e-07,2.50127e-10,-3317.63,10.5702], Tmin=(10,'K'), Tmax=(417.251,'K')), + NASAPolynomial(coeffs=[7.236,0.00647912,-5.70617e-06,2.15137e-09,-2.90898e-13,-3831.45,-5.64108], Tmin=(417.251,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-27.5851,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (83.1447,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'Li-S': 1, 'S-S': 2} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: The rotor scan has a barrier of 87.47 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) + + +External symmetry: 2, optical isomers: 1 + +Geometry: +Li -0.00029164 -1.88061351 0.00031014 +S -1.64056014 -0.25705326 0.00006949 +S 0.00005708 0.86696251 -0.00008210 +S 1.64043728 -0.25736778 0.00006951 +""", +) + +entry( + index = 7, + label = "O=C1OC[F][CH]O1", + molecule = +""" +multiplicity 2 +1 F u0 p3 c0 {5,S} +2 O u0 p2 c0 {5,S} {7,S} +3 O u0 p2 c0 {6,S} {7,S} +4 O u0 p2 c0 {7,D} +5 C u0 p0 c0 {1,S} {2,S} {6,S} {8,S} +6 C u1 p0 c0 {3,S} {5,S} {9,S} +7 C u0 p0 c0 {2,S} {3,S} {4,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.90506,0.0056248,0.000114392,-2.27269e-07,1.35244e-10,-66351.2,12.3313], Tmin=(10,'K'), Tmax=(557.443,'K')), + NASAPolynomial(coeffs=[2.57916,0.036361,-2.54202e-05,8.23252e-09,-1.00162e-12,-66533.1,14.9956], Tmin=(557.443,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-551.713,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (207.862,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-F': 1, 'C-O': 4, 'C=O': 1, 'C-H': 2, 'C-C': 1} + +External symmetry: 1, optical isomers: 2 + +Geometry: +O 2.20596130 -0.52514743 0.21113867 +C 1.10925817 -0.14631236 0.01369757 +O 0.07290657 -0.89928884 -0.42275247 +C -1.11024906 -0.14865163 -0.43237742 +F -1.91517090 -0.57304395 0.60190907 +C -0.61054024 1.22928300 -0.21720114 +O 0.68732297 1.14640616 0.17311135 +H -1.65817222 -0.33855369 -1.35526327 +H -1.16697667 2.10577654 0.06835142 +""", +) + +entry( + index = 8, + label = "O=C1O[C][F]C[F]O1", + molecule = +""" +multiplicity 2 +1 F u0 p3 c0 {6,S} +2 F u0 p3 c0 {7,S} +3 O u0 p2 c0 {6,S} {8,S} +4 O u0 p2 c0 {7,S} {8,S} +5 O u0 p2 c0 {8,D} +6 C u0 p0 c0 {1,S} {3,S} {7,S} {9,S} +7 C u1 p0 c0 {2,S} {4,S} {6,S} +8 C u0 p0 c0 {3,S} {4,S} {5,D} +9 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.86634,0.00863828,0.000134234,-3.08225e-07,2.09389e-10,-88378,13.6803], Tmin=(10,'K'), Tmax=(497.078,'K')), + NASAPolynomial(coeffs=[3.50637,0.0366549,-2.61131e-05,8.49208e-09,-1.03119e-12,-88652.6,12.0437], Tmin=(497.078,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-734.85,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (207.862,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-F': 2, 'C-O': 4, 'C=O': 1, 'C-H': 1, 'C-C': 1} + +External symmetry: 1, optical isomers: 2 + +Geometry: +O -2.49813862 -0.09477813 0.04675173 +C -1.32598681 -0.05460666 -0.00860489 +O -0.48792523 -1.05338479 0.42866284 +C 0.79766886 -0.65668318 0.27258337 +F 1.57580340 -1.57799760 -0.26438298 +C 0.78160522 0.71883545 -0.34111839 +F 1.28515396 1.65541154 0.50098883 +O -0.58731034 0.95595871 -0.52236837 +H 1.30790394 0.79265665 -1.29432730 +""", +) + +entry( + index = 9, + label = "O=C[OC]O[CH2]", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {5,S} {6,S} +3 O u0 p2 c0 {5,D} +4 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {2,S} {3,D} +6 C u1 p0 c0 {2,S} {10,S} {11,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.74465,0.0341353,-5.70048e-06,-1.50671e-08,7.28235e-12,-47095.4,11.2649], Tmin=(10,'K'), Tmax=(1049.4,'K')), + NASAPolynomial(coeffs=[9.75904,0.0258208,-1.46996e-05,3.91691e-09,-4.0085e-13,-49162.2,-21.8741], Tmin=(1049.4,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-391.539,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (241.12,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-O': 4, 'C=O': 1, 'C-H': 5} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 40.92 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +D 5 6 10 11 F +pivots: [2, 5], dihedral: [1, 2, 5, 6], rotor symmetry: 1, max scan energy: 38.03 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +D 2 5 6 11 F +D 5 6 10 11 F +pivots: [3, 4], dihedral: [2, 3, 4, 7], rotor symmetry: 3, max scan energy: 3.20 kJ/mol +pivots: [5, 6], dihedral: [2, 5, 6, 10], rotor symmetry: 2, max scan energy: 22.75 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +D 5 6 10 11 F + + +External symmetry: 1, optical isomers: 2 + +Geometry: +O -0.02738340 -1.29667643 0.01701349 +C -0.04654373 -0.09957343 0.01792455 +O 1.00178444 0.70918265 0.00892019 +C 2.26790493 0.04964347 -0.00536109 +O -1.14963582 0.66996278 0.02591696 +C -2.35646901 0.03677362 0.06548275 +H 2.36545828 -0.56802926 -0.89785256 +H 2.38171168 -0.57579049 0.87971871 +H 3.00945441 0.84359598 -0.00887538 +H -3.19164285 0.70619022 -0.04866512 +H -2.38023833 -1.03409239 -0.05711663 +""", +) + +entry( + index = 10, + label = "CCtN", + molecule = +""" +1 N u0 p1 c0 {3,T} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,T} {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.99047,0.000417087,3.8756e-05,-6.00184e-08,3.03682e-11,7668.92,5.03807], Tmin=(10,'K'), Tmax=(509.148,'K')), + NASAPolynomial(coeffs=[1.93377,0.0165752,-8.84765e-06,2.31329e-09,-2.37884e-13,7878.35,13.5721], Tmin=(509.148,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (63.7555,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (133.032,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C#N': 1, 'C-H': 3, 'C-C': 1} + +External symmetry: 3, optical isomers: 1 + +Geometry: +C 0.00000000 0.00000000 1.17445126 +C 0.00000000 0.00000000 -0.28152283 +N 0.00000000 0.00000000 -1.42802759 +H 1.02399836 0.00000000 1.54629535 +H -0.51199918 0.88680859 1.54629535 +H -0.51199918 -0.88680859 1.54629535 +""", +) + +entry( + index = 11, + label = "[CH2]CtN", + molecule = +""" +multiplicity 2 +1 N u0 p1 c0 {3,T} +2 C u1 p0 c0 {3,S} {4,S} {5,S} +3 C u0 p0 c0 {1,T} {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.97566,0.00147517,3.87512e-05,-7.48941e-08,4.50762e-11,30070.6,5.57726], Tmin=(10,'K'), Tmax=(528.34,'K')), + NASAPolynomial(coeffs=[3.189,0.0126304,-7.68159e-06,2.3224e-09,-2.74994e-13,30081.2,8.18373], Tmin=(528.34,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (250.013,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (108.088,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C#N': 1, 'C-H': 2, 'C-C': 1} + +External symmetry: 2, optical isomers: 1 + +Geometry: +C 0.00000000 0.00000000 1.19081292 +C 0.00000000 0.00000000 -0.19034534 +N 0.00000000 0.00000000 -1.35151389 +H 0.93626596 0.00000000 1.72908334 +H -0.93626596 0.00000000 1.72908334 +""", +) + +entry( + index = 12, + label = "[Li]N=[C]C", + molecule = +""" +multiplicity 2 +1 N u0 p1 c0 {3,D} {4,S} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u1 p0 c0 {1,D} {2,S} +4 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.65421,0.0327694,-8.43234e-05,1.44345e-07,-9.36987e-11,20975.3,7.48533], Tmin=(10,'K'), Tmax=(485.128,'K')), + NASAPolynomial(coeffs=[4.29295,0.0181564,-1.02414e-05,2.82773e-09,-3.05595e-13,21023.3,5.99936], Tmin=(485.128,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (174.387,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (157.975,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'Li-N': 1, 'C-H': 3, 'C-C': 1, 'C=N': 1} +1D rotors: +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: not a torsional mode (angles = 179.96, 109.61 degrees) + + +External symmetry: 3, optical isomers: 1 + +Geometry: +Li -3.06419338 -0.00016070 0.00336616 +N -1.00552464 0.00008324 -0.00204369 +C 0.13792585 0.00002801 -0.00106716 +C 1.58957226 -0.00008390 0.00115542 +H 1.95579451 -0.89431229 -0.50167921 +H 1.95287018 0.01039226 1.02812201 +H 1.95588321 0.88363931 -0.51986697 +""", +) + +entry( + index = 13, + label = "[Li]N=CC", + molecule = +""" +1 N u0 p1 c0 {3,D} {4,S} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,D} {2,S} {8,S} +4 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.71148,0.028102,-6.80134e-05,1.41494e-07,-1.0724e-10,11587,7.8912], Tmin=(10,'K'), Tmax=(461.055,'K')), + NASAPolynomial(coeffs=[2.71649,0.0241076,-1.39382e-05,3.90358e-09,-4.2523e-13,11813,13.3765], Tmin=(461.055,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (96.333,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (178.761,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'Li-N': 1, 'C-H': 4, 'C-C': 1, 'C=N': 1} +1D rotors: +pivots: [3, 4], dihedral: [2, 3, 4, 6], rotor symmetry: 3, max scan energy: 5.14 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li 2.61674894 -0.54234889 0.00002700 +N 1.01717182 0.07357765 0.00001383 +C -0.14889597 0.50859545 0.00000437 +C -1.41462347 -0.32673923 0.00000301 +H -0.37138717 1.60123753 -0.00004874 +H -2.02582212 -0.09645732 0.87881869 +H -2.02579297 -0.09649924 -0.87884411 +H -1.16649739 -1.38892503 0.00003147 +""", +) + +entry( + index = 14, + label = "[Li]N=C", + molecule = +""" +1 N u0 p1 c0 {2,D} {3,S} +2 C u0 p0 c0 {1,D} {4,S} {5,S} +3 Li u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.83557,0.0141172,-2.70687e-05,4.40958e-08,-2.71128e-11,17218,4.88537], Tmin=(10,'K'), Tmax=(563.802,'K')), + NASAPolynomial(coeffs=[3.23751,0.0124767,-7.05137e-06,1.91751e-09,-2.03003e-13,17379,8.25719], Tmin=(563.802,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (143.149,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (108.088,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'Li-N': 1, 'C-H': 2, 'C=N': 1} + +External symmetry: 2, optical isomers: 1 + +Geometry: +Li 2.05213685 -0.00062105 -0.00039192 +N 0.33517664 0.00050873 0.00034250 +C -0.90883921 -0.00026548 -0.00018643 +H -1.52550321 0.92408078 -0.00046447 +H -1.52429411 -0.92539737 -0.00046062 +""", +) + +entry( + index = 16, + label = "COCCOC", + molecule = +""" +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +5 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.08519,0.0735618,-0.000150286,2.07472e-07,-1.07508e-10,-44483,10.4439], Tmin=(10,'K'), Tmax=(635.231,'K')), + NASAPolynomial(coeffs=[2.31805,0.0498087,-2.67009e-05,6.9348e-09,-7.06738e-13,-43808.8,18.3362], Tmin=(635.231,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-369.942,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (361.68,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-O': 4, 'C-H': 10, 'C-C': 1} +1D rotors: +pivots: [1, 2], dihedral: [7, 1, 2, 3], rotor symmetry: 3, max scan energy: 9.82 kJ/mol +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 30.67 kJ/mol +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 36.95 kJ/mol +pivots: [4, 5], dihedral: [3, 4, 5, 6], rotor symmetry: 1, max scan energy: 30.67 kJ/mol +pivots: [5, 6], dihedral: [4, 5, 6, 14], rotor symmetry: 3, max scan energy: 9.82 kJ/mol + + +External symmetry: 2, optical isomers: 1 + +Geometry: +C 2.96325442 -0.11316643 -0.00014617 +O 1.71092399 0.51732109 0.00002989 +C 0.64449209 -0.39543599 0.00010228 +C -0.64451233 0.39566066 0.00016940 +O -1.71081578 -0.51726373 0.00008900 +C -2.96328151 0.11294278 -0.00017957 +H 3.09597981 -0.74168676 -0.89068847 +H 3.09630665 -0.74156541 0.89043343 +H 3.72402393 0.66633092 -0.00035031 +H 0.68127235 -1.04265254 -0.88750718 +H 0.68139594 -1.04267326 0.88769072 +H -0.68148177 1.04292878 -0.88739206 +H -0.68150380 1.04280842 0.88781704 +H -3.09620762 0.74127058 -0.89083041 +H -3.72388316 -0.66672927 -0.00023577 +H -3.09651417 0.74145409 0.89029278 +""", +) diff --git a/input/thermo/libraries/LithiumPrimaryThermo.py b/input/thermo/libraries/LithiumPrimaryThermo.py new file mode 100644 index 0000000000..a6e230bbe2 --- /dev/null +++ b/input/thermo/libraries/LithiumPrimaryThermo.py @@ -0,0 +1,6671 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "LithiumPrimaryThermo" +shortDesc = "" +longDesc = """ +Levels of theory used: + +Conformers: wb97x-d3/def2-tzvp, software: qchem (dft) +TS guesses: wb97x-d3/def2-tzvp +Optimization: wb97x-d3/def2-tzvp, software: qchem (dft) (using a fine grid) +Frequencies: wb97x-d3/def2-tzvp, software: qchem (dft) +Single point: ccsd(t)-f12/cc-pvdz-f12, software: molpro (wavefunction) +Rotor scans: b3lyp/6-311++g(d,p), software: gaussian (dft) +Using p-type bond additivity corrections for thermo + +Note that experimental data wasn't available to define BAC for Li-N or Li-C bonds +""" +entry( + index = 0, + label = "[Li]", + molecule = +""" +multiplicity 2 +1 Li u1 p0 c0 +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.5,1.99051e-15,-1.1909e-17,2.10806e-20,-1.11018e-23,18206.2,2.43319], Tmin=(10,'K'), Tmax=(794.005,'K')), + NASAPolynomial(coeffs=[2.5,1.52667e-14,-1.58445e-17,6.63089e-21,-9.62112e-25,18206.2,2.43319], Tmin=(794.005,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (151.375,'kJ/mol'), + Cp0 = (20.7862,'J/(mol*K)'), + CpInf = (20.7862,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +External symmetry: 1, optical isomers: 1 + +Geometry: +Li 0.00000000 0.00000000 0.00000000 +""", +) + +entry( + index = 1, + label = "C[CH2]", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u1 p0 c0 {1,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.99459,0.000106527,3.72371e-05,-4.84586e-08,2.04315e-11,13169.6,5.69996], Tmin=(10,'K'), Tmax=(614.746,'K')), + NASAPolynomial(coeffs=[1.04451,0.0193016,-9.59845e-06,2.33163e-09,-2.23044e-13,13532.3,18.4971], Tmin=(614.746,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (109.494,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (153.818,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 5, 'C-C': 1} +1D rotors: +pivots: [1, 2], dihedral: [3, 1, 2, 6], rotor symmetry: 6, max scan energy: 0.25 kJ/mol (set as a FreeRotor) + + +External symmetry: 1, optical isomers: 1 + +Geometry: +C -0.69131612 -0.00212838 0.00000000 +C 0.79074015 -0.01731498 0.00000000 +H -1.10233219 -0.49237476 -0.88521749 +H -1.08740975 1.02387264 0.00000000 +H -1.10233219 -0.49237476 0.88521749 +H 1.34752102 0.03693598 -0.92593771 +H 1.34752102 0.03693598 0.92593771 +""", +) + +entry( + index = 2, + label = "[CH3]", + molecule = +""" +multiplicity 2 +1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.9921,0.000373266,9.2987e-06,-1.05121e-08,3.94588e-12,16361.2,0.199302], Tmin=(10,'K'), Tmax=(673.408,'K')), + NASAPolynomial(coeffs=[3.18361,0.00517557,-1.39823e-06,7.77165e-11,1.45007e-14,16470.1,3.7801], Tmin=(673.408,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (136.032,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (83.1447,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 3} + +External symmetry: 6, optical isomers: 1 + +Geometry: +C 0.00000000 0.00000000 0.00000000 +H 1.07953380 0.00000000 0.00000000 +H -0.53976690 0.93490370 0.00000000 +H -0.53976690 -0.93490370 0.00000000 +""", +) + +entry( + index = 3, + label = "[H]", + molecule = +""" +multiplicity 2 +1 H u1 p0 c0 +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.5,1.99051e-15,-1.1909e-17,2.10806e-20,-1.11018e-23,25553.1,-0.461069], Tmin=(10,'K'), Tmax=(794.005,'K')), + NASAPolynomial(coeffs=[2.5,1.52667e-14,-1.58445e-17,6.63089e-21,-9.62112e-25,25553.1,-0.461069], Tmin=(794.005,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (212.46,'kJ/mol'), + Cp0 = (20.7862,'J/(mol*K)'), + CpInf = (20.7862,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +External symmetry: 1, optical isomers: 1 + +Geometry: +H 0.00000000 0.00000000 0.00000000 +""", +) + +entry( + index = 4, + label = "[Li]O", + molecule = +""" +1 O u0 p2 c0 {2,S} {3,S} +2 Li u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.47737,0.00136998,1.54213e-05,-3.64007e-08,2.39732e-11,-28861.9,3.98038], Tmin=(10,'K'), Tmax=(555.936,'K')), + NASAPolynomial(coeffs=[4.0159,0.00259657,-1.65256e-06,5.79721e-10,-7.91253e-14,-29000.6,0.989438], Tmin=(555.936,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-239.98,'kJ/mol'), + Cp0 = (29.1007,'J/(mol*K)'), + CpInf = (54.0441,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'H-O': 1, 'Li-O': 1} + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li 0.00000000 -0.00008010 1.26774229 +O 0.00000000 0.00008029 -0.31732408 +H 0.00000000 -0.00040213 -1.26461597 +""", +) + +entry( + index = 5, + label = "[Li]OCC", + molecule = +""" +1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.78527,0.0240446,-7.01043e-05,2.19126e-07,-2.15094e-10,-29415.9,8.82798], Tmin=(10,'K'), Tmax=(396.387,'K')), + NASAPolynomial(coeffs=[1.22624,0.0300511,-1.78431e-05,5.10522e-09,-5.65326e-13,-29057.4,20.7696], Tmin=(396.387,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-244.588,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (199.547,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 5, 'C-O': 1, 'C-C': 1, 'Li-O': 1} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 2, max scan energy: 0.01 kJ/mol (set as a FreeRotor) +pivots: [3, 4], dihedral: [2, 3, 4, 7], rotor symmetry: 3, max scan energy: 15.00 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li 2.43610695 -0.64117775 -0.00171087 +O 1.00196542 0.05106032 0.00100417 +C -0.24728768 0.61468689 0.00329746 +C -1.35935388 -0.43034363 0.00018317 +H -0.39130442 1.26555266 0.88499490 +H -0.39195220 1.27140880 -0.87393420 +H -1.27757695 -1.07037351 0.88268601 +H -1.27812348 -1.06453984 -0.88657734 +H -2.34945561 0.03586853 0.00197986 +""", +) + +entry( + index = 6, + label = "[Li]N", + molecule = +""" +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 Li u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.96541,0.0021667,2.85603e-05,-6.7189e-08,4.5766e-11,3299.87,2.9137], Tmin=(10,'K'), Tmax=(522.598,'K')), + NASAPolynomial(coeffs=[4.51009,0.00558866,-3.04998e-06,9.30272e-10,-1.17229e-13,3139.28,-0.352375], Tmin=(522.598,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (27.4262,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (83.1447,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'H-N': 2, 'Li-N': 1} + +External symmetry: 2, optical isomers: 1 + +Geometry: +Li -1.40647173 0.00028944 0.00007673 +N 0.33083818 -0.00003900 0.00010084 +H 0.95249706 0.79904741 0.00061353 +H 0.95111847 -0.80020635 0.00061242 +""", +) + +entry( + index = 7, + label = "[Li]NCC", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 N u0 p1 c0 {1,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 Li u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.62017,0.0399853,-0.00012608,3.01413e-07,-2.52324e-10,2425.43,8.58931], Tmin=(10,'K'), Tmax=(417.684,'K')), + NASAPolynomial(coeffs=[2.21841,0.031708,-1.84195e-05,5.18401e-09,-5.66887e-13,2731.83,16.3943], Tmin=(417.684,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (20.1555,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (224.491,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 5, 'C-C': 1, 'C-N': 1, 'H-N': 1, 'Li-N': 1} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 10.68 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +D 5 1 2 3 F +pivots: [3, 4], dihedral: [2, 3, 4, 8], rotor symmetry: 3, max scan energy: 16.23 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li 1.61598454 -1.46502765 0.00501984 +N 1.10985091 0.21136348 0.00059992 +C -0.24817169 0.70274217 -0.00063483 +C -1.23929028 -0.45268036 -0.00034931 +H 1.73535955 1.00720241 -0.00148437 +H -0.47588165 1.33467780 0.87628836 +H -0.47465311 1.33316429 -0.87892590 +H -1.09890369 -1.07791260 0.88965586 +H -1.09905264 -1.07834767 -0.88999954 +H -2.27680449 -0.11034948 -0.00015054 +""", +) + +entry( + index = 8, + label = "[Li]N[C]C", + molecule = +""" +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 N u0 p1 c0 {1,S} {2,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 Li u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.7531,0.0206167,9.65698e-06,-2.3344e-08,9.64934e-12,7375.28,7.49013], Tmin=(10,'K'), Tmax=(887.72,'K')), + NASAPolynomial(coeffs=[3.17172,0.0296543,-1.64586e-05,4.41267e-09,-4.61058e-13,7225.62,8.80134], Tmin=(887.72,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (61.2995,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (224.491,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 6, 'C-N': 2, 'Li-N': 1} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 5], rotor symmetry: 3, max scan energy: 17.15 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +A 1 2 3 F +A 1 2 4 F +D 4 1 2 3 F +pivots: [2, 4], dihedral: [1, 2, 4, 8], rotor symmetry: 3, max scan energy: 17.17 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +A 1 2 3 F +A 1 2 4 F +D 3 1 2 4 F + + +External symmetry: 2, optical isomers: 1 + +Geometry: +Li 0.00595529 -2.15103649 -0.00003350 +N 0.00044364 -0.40021868 -0.00021125 +C -1.17270703 0.43050164 0.00016685 +C 1.17066327 0.43471251 0.00012940 +H -1.23182769 1.09747743 -0.88196923 +H -1.23221574 1.09621110 0.88324336 +H -2.09100323 -0.17038852 -0.00048172 +H 1.22749112 1.10175809 -0.88210327 +H 1.22778000 1.10070526 0.88314208 +H 2.09114464 -0.16289273 -0.00039223 +""", +) + +entry( + index = 9, + label = "[Li]N[C]CC", + molecule = +""" +1 N u0 p1 c0 {2,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +5 Li u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.79908,0.0200951,0.000159469,-6.25903e-07,8.05684e-10,2608.58,9.26321], Tmin=(10,'K'), Tmax=(196.514,'K')), + NASAPolynomial(coeffs=[2.59611,0.0445811,-2.74322e-05,8.14873e-09,-9.33782e-13,2655.86,13.1096], Tmin=(196.514,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (21.7274,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (295.164,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 8, 'C-C': 1, 'C-N': 2, 'Li-N': 1} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 6], rotor symmetry: 3, max scan energy: 14.31 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +D 4 1 2 3 F +pivots: [2, 4], dihedral: [1, 2, 4, 5], rotor symmetry: 1, max scan energy: 45.07 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +A 1 2 3 F +A 1 2 4 F +D 3 1 2 4 F +D 4 2 3 8 F +pivots: [4, 5], dihedral: [2, 4, 5, 11], rotor symmetry: 3, max scan energy: 14.75 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li -0.08851893 -2.07505994 0.00220585 +N -0.53658562 -0.37361977 0.00064595 +C -1.83656637 0.23775385 0.00001126 +C 0.48370435 0.63478980 -0.00022436 +C 1.87875485 0.02544579 0.00020486 +H -2.63071593 -0.51783127 0.00072262 +H -2.01368797 0.88347823 0.88159085 +H -2.01360734 0.88176424 -0.88283414 +H 0.40037474 1.30558390 -0.87910232 +H 0.40044794 1.30702933 0.87755879 +H 2.03118028 -0.59614673 -0.89089190 +H 2.03130127 -0.59462827 0.89233791 +H 2.66193765 0.78599006 -0.00050190 +""", +) + +entry( + index = 10, + label = "COC", + molecule = +""" +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 O u0 p2 c0 {1,S} {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.85987,0.0112332,1.1586e-05,-1.15885e-08,1.34249e-12,-23798.2,6.38105], Tmin=(10,'K'), Tmax=(668.558,'K')), + NASAPolynomial(coeffs=[0.316621,0.0276457,-1.44981e-05,3.71236e-09,-3.74453e-13,-23217.5,22.8486], Tmin=(668.558,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-197.883,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (199.547,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 6, 'C-O': 2} +1D rotors: +pivots: [1, 2], dihedral: [4, 1, 2, 3], rotor symmetry: 3, max scan energy: 10.20 kJ/mol +pivots: [2, 3], dihedral: [1, 2, 3, 7], rotor symmetry: 3, max scan energy: 10.20 kJ/mol + + +External symmetry: 2, optical isomers: 1 + +Geometry: +C 1.16421999 0.00000000 0.19402258 +O 0.00000000 0.00000000 -0.58622175 +C -1.16421999 0.00000000 0.19402258 +H 1.21902514 -0.89084235 0.83472299 +H 2.01686369 0.00000000 -0.48399760 +H 1.21902514 0.89084235 0.83472299 +H -1.21902514 0.89084235 0.83472299 +H -1.21902514 -0.89084235 0.83472299 +H -2.01686369 0.00000000 -0.48399760 +""", +) + +entry( + index = 11, + label = "COCC", + molecule = +""" +1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.96808,0.00373858,0.000316513,-1.73881e-06,3.43697e-09,-28531.2,7.77547], Tmin=(10,'K'), Tmax=(126.704,'K')), + NASAPolynomial(coeffs=[3.08256,0.0316967,-1.45052e-05,3.04543e-09,-2.33897e-13,-28508.8,10.2181], Tmin=(126.704,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-236.391,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (270.22,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 8, 'C-O': 2, 'C-C': 1} +1D rotors: +pivots: [1, 2], dihedral: [5, 1, 2, 3], rotor symmetry: 3, max scan energy: 9.90 kJ/mol +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 27.15 kJ/mol +pivots: [3, 4], dihedral: [2, 3, 4, 10], rotor symmetry: 3, max scan energy: 12.32 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +C 1.80204096 -0.03233937 -0.00002271 +O 0.50491895 0.49706200 0.00004663 +C -0.48914379 -0.49900718 0.00002234 +C -1.84577464 0.16592995 -0.00002140 +H 1.98581320 -0.64919868 -0.89032450 +H 1.98592422 -0.64919519 0.89025923 +H 2.49990277 0.80415082 -0.00007578 +H -0.37346856 -1.14254449 0.88536305 +H -0.37342531 -1.14253406 -0.88531961 +H -1.96298236 0.79382624 -0.88422186 +H -2.63795348 -0.58477258 -0.00009613 +H -1.96307973 0.79376894 0.88420371 +""", +) + +entry( + index = 12, + label = "CNCC", + molecule = +""" +1 N u0 p1 c0 {2,S} {4,S} {13,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.79045,0.0168707,8.5662e-05,-2.40096e-07,2.16944e-10,-7355.2,9.19228], Tmin=(10,'K'), Tmax=(280.539,'K')), + NASAPolynomial(coeffs=[2.44487,0.0360565,-1.69217e-05,3.68237e-09,-2.96792e-13,-7279.7,13.9737], Tmin=(280.539,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-61.1912,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (295.164,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 8, 'C-C': 1, 'C-N': 2, 'H-N': 1} +1D rotors: +pivots: [1, 2], dihedral: [5, 1, 2, 3], rotor symmetry: 3, max scan energy: 12.16 kJ/mol +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 27.25 kJ/mol +pivots: [3, 4], dihedral: [2, 3, 4, 11], rotor symmetry: 3, max scan energy: 12.72 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 1.86488401 -0.07217844 0.00415657 +N 0.53285518 0.48524391 0.11728702 +C -0.51847961 -0.50138905 -0.04704255 +C -1.89105026 0.14162431 0.02546103 +H 2.04109769 -0.61901644 -0.93629738 +H 2.03957819 -0.76962675 0.82731435 +H 2.60741326 0.72290524 0.08403085 +H 0.40978949 1.22561771 -0.56099785 +H -0.41968920 -1.06208392 -0.99321343 +H -0.41246510 -1.23712791 0.75711167 +H -2.02835790 0.86724961 -0.78099612 +H -2.67834183 -0.60805057 -0.06892967 +H -2.01841438 0.66471982 0.97436685 +""", +) + +entry( + index = 13, + label = "O", + molecule = +""" +1 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.0047,-0.000238494,9.50242e-07,1.26697e-09,-1.10572e-12,-30149.8,-0.122623], Tmin=(10,'K'), Tmax=(774.853,'K')), + NASAPolynomial(coeffs=[3.50902,0.00114225,5.57963e-07,-3.5773e-10,5.15652e-14,-30037.6,2.37054], Tmin=(774.853,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-250.678,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (58.2013,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'H-O': 2} + +External symmetry: 2, optical isomers: 1 + +Geometry: +O 0.00000000 0.00000000 0.11614090 +H -0.76216398 0.00000000 -0.46423089 +H 0.76216398 0.00000000 -0.46423089 +""", +) + +entry( + index = 14, + label = "N", + molecule = +""" +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.01812,-0.00106453,7.08425e-06,-2.05488e-09,-1.64936e-12,-6852.9,0.262236], Tmin=(10,'K'), Tmax=(659.777,'K')), + NASAPolynomial(coeffs=[2.45293,0.00557484,-1.53126e-06,1.03884e-10,1.33093e-14,-6584.34,7.63254], Tmin=(659.777,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-56.9716,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (83.1447,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'H-N': 3} + +External symmetry: 3, optical isomers: 1 + +Geometry: +N 0.00000000 0.00000000 0.11052231 +H 0.94155962 0.00000000 -0.25802850 +H -0.47077981 0.81541455 -0.25802850 +H -0.47077981 -0.81541455 -0.25802850 +""", +) + +entry( + index = 15, + label = "CCO", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 O u0 p2 c0 {1,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.93625,0.00710157,3.13947e-05,-4.08337e-08,1.53208e-11,-29841.9,7.98928], Tmin=(10,'K'), Tmax=(851.298,'K')), + NASAPolynomial(coeffs=[1.25298,0.0262341,-1.38136e-05,3.57288e-09,-3.63953e-13,-29621.4,19.1139], Tmin=(851.298,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-248.113,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (199.547,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 5, 'C-C': 1, 'H-O': 1, 'C-O': 1} +1D rotors: +pivots: [1, 2], dihedral: [4, 1, 2, 3], rotor symmetry: 3, max scan energy: 13.16 kJ/mol +pivots: [2, 3], dihedral: [1, 2, 3, 9], rotor symmetry: 1, max scan energy: 5.99 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +C 1.21775139 -0.22084250 -0.00000335 +C -0.08508058 0.54451081 0.00001130 +O -1.14692004 -0.39454163 0.00001655 +H 1.28541934 -0.85628876 -0.88421796 +H 2.06625173 0.46578835 -0.00007661 +H 1.28550258 -0.85621402 0.88426021 +H -0.14128855 1.19019667 -0.88608912 +H -0.14127160 1.19019371 0.88611416 +H -1.97962257 0.07880874 -0.00008544 +""", +) + +entry( + index = 16, + label = "CCN", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 N u0 p1 c0 {1,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.95773,0.00262709,7.97953e-05,-1.46788e-07,8.92875e-11,-7668.18,8.41926], Tmin=(10,'K'), Tmax=(419.983,'K')), + NASAPolynomial(coeffs=[1.16703,0.029205,-1.51256e-05,3.87951e-09,-3.9529e-13,-7433.76,19.4618], Tmin=(419.983,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-63.7746,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (224.491,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 5, 'C-C': 1, 'C-N': 1, 'H-N': 2} +1D rotors: +pivots: [1, 2], dihedral: [4, 1, 2, 3], rotor symmetry: 3, max scan energy: 13.72 kJ/mol +pivots: [2, 3], dihedral: [1, 2, 3, 9], rotor symmetry: 1, max scan energy: 9.25 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +C 1.23304287 -0.26412473 -0.00000937 +C -0.04339220 0.57064619 0.00001899 +N -1.28996050 -0.18383159 0.00002034 +H 1.27907816 -0.90656119 -0.88337211 +H 1.27929724 -0.90630383 0.88353190 +H 2.12371584 0.36913976 -0.00021498 +H -0.05288181 1.22858112 -0.87327180 +H -0.05283888 1.22856275 0.87332511 +H -1.34250677 -0.78444601 0.81274130 +H -1.34267374 -0.78415611 -0.81290621 +""", +) + +entry( + index = 17, + label = "[Li][H]", + molecule = +""" +1 Li u0 p0 c0 {2,S} +2 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.51626,-0.00091266,5.1131e-06,-5.12269e-09,1.6301e-12,15869.3,0.594612], Tmin=(10,'K'), Tmax=(1005.64,'K')), + NASAPolynomial(coeffs=[3.0417,0.00220199,-1.36295e-06,3.83801e-10,-4.04353e-14,15902.7,2.57825], Tmin=(1005.64,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (131.949,'kJ/mol'), + Cp0 = (29.1007,'J/(mol*K)'), + CpInf = (37.4151,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'H-Li': 1} + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li 0.00000000 0.00000000 0.40139205 +H 0.00000000 0.00000000 -1.20440546 +""", +) + +entry( + index = 18, + label = "C=C", + molecule = +""" +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.1031,-0.00685264,4.9964e-05,-5.8324e-08,2.24227e-11,5124.75,3.22268], Tmin=(10,'K'), Tmax=(779.263,'K')), + NASAPolynomial(coeffs=[0.406063,0.0181128,-9.61865e-06,2.51084e-09,-2.57756e-13,5519.12,18.97], Tmin=(779.263,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (42.6329,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (133.032,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 1, 'C-H': 4} + +External symmetry: 4, optical isomers: 1 + +Geometry: +C 0.66096083 0.00000000 0.00000000 +C -0.66096083 0.00000000 0.00000000 +H 1.22953353 0.92300806 0.00000000 +H 1.22953353 -0.92300806 0.00000000 +H -1.22953353 -0.92300806 0.00000000 +H -1.22953353 0.92300806 0.00000000 +""", +) + +entry( + index = 19, + label = "O=C", + molecule = +""" +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.03214,-0.00195561,9.08023e-06,2.89393e-09,-8.02984e-12,-14462.6,3.46835], Tmin=(10,'K'), Tmax=(597.026,'K')), + NASAPolynomial(coeffs=[1.41059,0.00952508,-4.48035e-06,9.69366e-10,-7.72992e-14,-14041.1,15.6716], Tmin=(597.026,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-120.237,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (83.1447,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 2, 'C=O': 1} + +External symmetry: 2, optical isomers: 1 + +Geometry: +O 0.00000000 0.00000000 0.67105177 +C 0.00000000 0.00000000 -0.52477764 +H 0.93959967 0.00000000 -1.10994387 +H -0.93959967 0.00000000 -1.10994387 +""", +) + +entry( + index = 20, + label = "N=C", + molecule = +""" +1 N u0 p1 c0 {2,D} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.08222,-0.00485103,3.06851e-05,-3.08434e-08,1.0092e-11,9115.42,4.36611], Tmin=(10,'K'), Tmax=(928.953,'K')), + NASAPolynomial(coeffs=[0.88766,0.0136924,-6.98856e-06,1.74155e-09,-1.70373e-13,9502.35,18.4306], Tmin=(928.953,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (75.812,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (108.088,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'H-N': 1, 'C=N': 1, 'C-H': 2} + +External symmetry: 1, optical isomers: 1 + +Geometry: +N 0.66408216 0.15430198 0.00000000 +C -0.58307892 -0.02891041 0.00000000 +H 1.16405843 -0.73379869 0.00000000 +H -1.24295926 0.83934702 0.00000000 +H -1.06787546 -1.01048983 0.00000000 +""", +) + +entry( + index = 21, + label = "[Li]OO[Li]", + molecule = +""" +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 Li u0 p0 c0 {1,S} +4 Li u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.91551,0.00550928,5.2339e-05,-1.40411e-07,1.02423e-10,-31219.3,6.36234], Tmin=(10,'K'), Tmax=(501.967,'K')), + NASAPolynomial(coeffs=[5.37641,0.00977885,-7.96535e-06,2.82608e-09,-3.64069e-13,-31566.5,-1.67548], Tmin=(501.967,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-259.592,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (83.1447,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'O-O': 1, 'Li-O': 2} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Bond ([[3, 4]]) broke during the scan.Bond ([[2, 4]]) broke during the scan.The rotor scan has a barrier of 179.82 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) + + +External symmetry: 4, optical isomers: 1 + +Geometry: +Li 1.54954280 0.00150729 -0.00277754 +O -0.00076494 0.76554150 0.00096114 +O 0.00076494 -0.76554150 0.00096114 +Li -1.54954280 -0.00150729 -0.00277754 +""", +) + +entry( + index = 22, + label = "[Li]OO", + molecule = +""" +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 Li u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.96243,0.00211417,3.29404e-05,-6.53666e-08,3.72714e-11,-21080.7,6.65108], Tmin=(10,'K'), Tmax=(614.26,'K')), + NASAPolynomial(coeffs=[4.30533,0.00915105,-6.87994e-06,2.41891e-09,-3.15799e-13,-21297.7,3.74038], Tmin=(614.26,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-175.291,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (83.1447,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'H-O': 1, 'O-O': 1, 'Li-O': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: The rotor scan has a barrier of 67.19 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li -0.68729143 -1.21360933 0.07695216 +O -0.62771607 0.49204230 -0.00516489 +O 0.73494540 -0.08631905 -0.09704373 +H 1.20180686 0.39642339 0.58672375 +""", +) + +entry( + index = 23, + label = "[Li]O[O]", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 O u1 p2 c0 {1,S} +3 Li u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.9853,0.000791066,1.72133e-05,-3.04125e-08,1.57387e-11,-11542,5.77239], Tmin=(10,'K'), Tmax=(645.692,'K')), + NASAPolynomial(coeffs=[3.62553,0.00676415,-5.36101e-06,1.87601e-09,-2.40063e-13,-11573.6,6.74632], Tmin=(645.692,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-95.9724,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (58.2013,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'O-O': 1, 'Li-O': 1} + +External symmetry: 2, optical isomers: 1 + +Geometry: +Li -0.01445384 -1.37193012 0.00000000 +O -0.65912994 0.26394999 0.00000000 +O 0.66445460 0.25009861 0.00000000 +""", +) + +entry( + index = 24, + label = "O1C[=O]OC[=O]OCC1", + molecule = +""" +1 O u0 p2 c0 {7,S} {8,S} +2 O u0 p2 c0 {6,S} {9,S} +3 O u0 p2 c0 {8,S} {9,S} +4 O u0 p2 c0 {8,D} +5 O u0 p2 c0 {9,D} +6 C u0 p0 c0 {2,S} {7,S} {10,S} {11,S} +7 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +8 C u0 p0 c0 {1,S} {3,S} {4,D} +9 C u0 p0 c0 {2,S} {3,S} {5,D} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.82764,0.0275986,4.38428e-05,-8.10423e-08,3.52995e-11,-97706.6,12.7319], Tmin=(10,'K'), Tmax=(842.475,'K')), + NASAPolynomial(coeffs=[5.60095,0.0428552,-2.54755e-05,7.16817e-09,-7.75196e-13,-98845.6,-0.50594], Tmin=(842.475,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-812.336,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (307.635,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 4, 'C-C': 1, 'C-O': 6, 'C=O': 2} + +External symmetry: 1, optical isomers: 2 + +Geometry: +O 1.13540928 -0.37181530 -0.83967070 +C 1.16318551 0.66559284 0.01662103 +O 2.13511270 1.26871231 0.31067300 +O -0.05810228 1.04108498 0.49465966 +C -1.25065015 0.56041830 -0.02336501 +O -2.05235395 1.28980135 -0.48907183 +O -1.45560633 -0.74430636 0.14259921 +C -0.39732412 -1.54419380 0.66051689 +C 0.71117125 -1.65176249 -0.35932412 +H -0.04800234 -1.13718615 1.61178609 +H -0.82932965 -2.52647640 0.84312001 +H 1.56977714 -2.17476713 0.07014547 +H 0.36900589 -2.18530635 -1.24446134 +""", +) + +entry( + index = 25, + label = "[Li]O[Li]", + molecule = +""" +1 O u0 p2 c0 {2,S} {3,S} +2 Li u0 p0 c0 {1,S} +3 Li u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.97456,0.00399234,0.00012264,-1.41479e-06,4.77304e-09,-18163.9,-4.07923], Tmin=(10,'K'), Tmax=(106.637,'K')), + NASAPolynomial(coeffs=[4.10859,0.00600986,-4.83842e-06,1.70562e-09,-2.19405e-13,-18170.8,-4.61367], Tmin=(106.637,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-147.25,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (58.2013,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'Li-O': 2} + +External symmetry: 2, optical isomers: 1 + +Geometry: +Li 1.61582311 0.00000000 0.00056511 +O 0.00000000 0.00000000 -0.00003394 +Li -1.61582311 0.00000000 0.00056511 +""", +) + +entry( + index = 26, + label = "[Li]OCCCCC=O", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {6,S} {13,S} {14,S} +5 C u0 p0 c0 {3,S} {15,D} {16,S} +6 O u0 p2 c0 {4,S} {17,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 O u0 p2 c0 {5,D} +16 H u0 p0 c0 {5,S} +17 Li u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.03994,0.106278,-0.000460212,1.19493e-06,-1.06436e-09,-48530.6,13.9765], Tmin=(10,'K'), Tmax=(385.952,'K')), + NASAPolynomial(coeffs=[0.30392,0.0664286,-4.02583e-05,1.16492e-08,-1.29788e-12,-47811.4,31.1524], Tmin=(385.952,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-403.549,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (407.409,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 4, 'C-H': 9, 'Li-O': 1, 'C=O': 1, 'C-O': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: +* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason: +* Invalidated! pivots: [5, 6], dihedral: [4, 5, 6, 7], invalidation reason: +* Invalidated! pivots: [6, 7], dihedral: [5, 6, 7, 8], invalidation reason: + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li 4.75834433 -0.79157140 0.09009533 +O 3.35918620 -0.02542239 0.07025424 +C 2.15732670 0.62648295 0.07135906 +C 0.96965551 -0.32754210 -0.05927657 +C -0.37721365 0.38316869 -0.05552555 +C -1.55926583 -0.57941431 -0.18212545 +C -2.86743591 0.15010594 -0.27148816 +O -3.80759483 -0.02093898 0.45618054 +H 2.01666012 1.21502973 0.99778918 +H 2.09252310 1.35954847 -0.75530345 +H 1.01448821 -1.04932093 0.76385646 +H 1.08606019 -0.90097906 -0.98615754 +H -0.40972020 1.10759658 -0.87770052 +H -0.48410620 0.96242463 0.86778208 +H -1.60240110 -1.27729146 0.65598546 +H -1.44907402 -1.16325957 -1.10465156 +H -2.92587742 0.90716254 -1.08538314 +""", +) + +entry( + index = 27, + label = "[Li]O[CH]O", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {3,S} {4,S} +3 C u1 p0 c0 {1,S} {2,S} {5,S} +4 Li u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.91552,0.00528612,7.25725e-05,-1.68262e-07,1.12648e-10,-34870.6,8.9915], Tmin=(10,'K'), Tmax=(523.507,'K')), + NASAPolynomial(coeffs=[4.71329,0.0169448,-1.17046e-05,3.8448e-09,-4.77917e-13,-35197.4,3.33537], Tmin=(523.507,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-289.956,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (133.032,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'Li-O': 1, 'C-O': 2, 'H-O': 1, 'C-H': 1} +1D rotors: +* Invalidated! pivots: [3, 5], dihedral: [2, 3, 5, 6], invalidation reason: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 5], invalidation reason: + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li -0.15627486 -1.52253293 -0.02699121 +O -1.16641808 -0.05989412 0.00576175 +C -0.13587218 0.69560201 0.11486395 +H -0.05176099 1.61194132 -0.49029306 +O 1.10559924 -0.12715541 -0.07297121 +H 1.82117899 0.27744762 0.41613997 +""", +) + +entry( + index = 28, + label = "[Li]OCCCC=O", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {12,D} {13,S} +5 O u0 p2 c0 {3,S} {14,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 O u0 p2 c0 {4,D} +13 H u0 p0 c0 {4,S} +14 Li u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.61287,0.0326431,2.81273e-05,-6.33642e-08,2.97717e-11,-50717.5,11.5047], Tmin=(10,'K'), Tmax=(754.635,'K')), + NASAPolynomial(coeffs=[2.68573,0.0495084,-2.91516e-05,8.2237e-09,-8.96747e-13,-50917.8,13.4619], Tmin=(754.635,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-421.73,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (332.579,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 3, 'C-H': 7, 'Li-O': 1, 'C=O': 1, 'C-O': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: +* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason: +* Invalidated! pivots: [5, 6], dihedral: [4, 5, 6, 7], invalidation reason: + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li 0.31013143 -1.94511519 0.51915314 +O -1.19982743 -1.18363460 0.35610820 +C -1.43265341 -0.17039093 -0.52522926 +C -0.91710687 1.19555214 -0.02804108 +C 0.49033661 1.08662451 0.59734709 +C 1.44568514 0.38154458 -0.30163589 +O 1.73730554 -0.79618049 -0.21193977 +H -2.50601088 -0.04136811 -0.75828613 +H -0.95116900 -0.34369432 -1.51734982 +H -1.57342027 1.58379802 0.75489743 +H -0.91939360 1.92166209 -0.84803549 +H 0.41387202 0.52860222 1.53081830 +H 0.88328457 2.08570752 0.80642412 +H 1.90812720 0.97256335 -1.11290449 +""", +) + +entry( + index = 29, + label = "[Li]OC[=O]OCCO", + molecule = +""" +1 O u0 p2 c0 {5,S} {7,S} +2 O u0 p2 c0 {6,S} {13,S} +3 O u0 p2 c0 {7,S} {8,S} +4 O u0 p2 c0 {7,D} +5 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +6 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +7 C u0 p0 c0 {1,S} {3,S} {4,D} +8 Li u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.64266,0.0457012,-2.2757e-05,9.66023e-10,1.67356e-12,-109923,12.8059], Tmin=(10,'K'), Tmax=(1207.82,'K')), + NASAPolynomial(coeffs=[12.0945,0.0282172,-1.40915e-05,3.38504e-09,-3.17833e-13,-112731,-32.7379], Tmin=(1207.82,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-913.94,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (307.635,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 1, 'Li-O': 1, 'C-H': 4, 'C-O': 4, 'C=O': 1, 'H-O': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: +* Invalidated! pivots: [3, 5], dihedral: [2, 3, 5, 6], invalidation reason: +* Invalidated! pivots: [5, 6], dihedral: [3, 5, 6, 7], invalidation reason: +* Invalidated! pivots: [6, 7], dihedral: [5, 6, 7, 8], invalidation reason: +* Invalidated! pivots: [7, 8], dihedral: [6, 7, 8, 13], invalidation reason: + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li 3.37011424 -0.10173104 0.30392177 +O 2.06057393 1.11484387 -0.19817360 +C 1.31441003 0.11795154 -0.04892781 +O 1.73946091 -1.01649200 0.30057438 +O 0.00739231 0.30110496 -0.28302588 +C -0.85971290 -0.81487465 -0.07282414 +C -2.25925589 -0.31822019 -0.34635748 +O -2.63866420 0.71515743 0.53328124 +H -0.59081678 -1.63099224 -0.74751346 +H -0.76252897 -1.16394897 0.95689539 +H -2.33423243 0.00671712 -1.39220212 +H -2.96457685 -1.13790483 -0.19666941 +H -1.97714506 1.40818074 0.46106899 +""", +) + +entry( + index = 30, + label = "[Li]OCC[C]O[C]=O", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 O u0 p2 c0 {1,S} {6,S} +5 O u0 p2 c0 {2,S} {13,S} +6 C u1 p0 c0 {4,S} {14,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 Li u0 p0 c0 {5,S} +14 O u0 p2 c0 {6,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.44077,0.0527628,-3.46786e-05,1.1153e-08,-1.41117e-12,-52043,13.2803], Tmin=(10,'K'), Tmax=(2086.54,'K')), + NASAPolynomial(coeffs=[2.04842,0.0470161,-2.44972e-05,5.96686e-09,-5.58187e-13,-49630,25.4117], Tmin=(2086.54,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-432.769,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (332.579,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 2, 'C-H': 6, 'Li-O': 1, 'C=O': 1, 'C-O': 3} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: +* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 12], invalidation reason: +* Invalidated! pivots: [4, 6], dihedral: [3, 4, 6, 7], invalidation reason: +* Invalidated! pivots: [6, 7], dihedral: [4, 6, 7, 8], invalidation reason: + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li -0.32895577 -1.76609864 0.99451494 +O -1.79943411 -1.15411185 0.39164388 +C -1.66914768 -0.31099445 -0.66960687 +C -0.48735519 0.65135732 -0.47876161 +C -0.70509385 1.68771497 0.59582309 +O 0.63026774 -0.24036922 -0.04226372 +C 1.86486691 0.16473907 -0.25861191 +O 2.85845435 -0.39182331 0.04916521 +H -2.55424351 0.33421142 -0.83486080 +H -1.50578521 -0.83957067 -1.63013661 +H -0.16203871 1.10291229 -1.41850942 +H -1.08320443 1.21263244 1.50192678 +H -1.45309178 2.40334210 0.25114755 +H 0.21085236 2.23708753 0.82225426 +""", +) + +entry( + index = 31, + label = "[Li]OC=CO[C]=O", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,D} {3,S} {7,S} +2 C u0 p0 c0 {1,D} {4,S} {6,S} +3 O u0 p2 c0 {1,S} {5,S} +4 O u0 p2 c0 {2,S} {8,S} +5 C u1 p0 c0 {3,S} {9,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {1,S} +8 Li u0 p0 c0 {4,S} +9 O u0 p2 c0 {5,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.56646,0.037661,-1.70295e-05,-2.40418e-08,2.3216e-11,-38642.8,12.069], Tmin=(10,'K'), Tmax=(607.685,'K')), + NASAPolynomial(coeffs=[6.67914,0.0276514,-1.81888e-05,5.60717e-09,-6.55777e-13,-39214.6,-2.98952], Tmin=(607.685,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-321.347,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (207.862,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'Li-O': 1, 'C-H': 2, 'C=C': 1, 'C=O': 1, 'C-O': 3} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: +* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason: +* Invalidated! pivots: [5, 6], dihedral: [4, 5, 6, 7], invalidation reason: + + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li -0.59060294 -1.71604966 -0.00136418 +O -2.07544730 -0.78593107 0.00144188 +C -1.81120890 0.47974512 0.00226715 +C -0.57201158 1.00267127 0.00145203 +O 0.46928451 -0.00139778 -0.00070000 +C 1.73570751 0.36233534 -0.00116534 +O 2.67180376 -0.35576026 -0.00282596 +H -2.64104928 1.19485047 0.00379901 +H -0.23553734 2.02401001 0.00158746 +""", +) + +entry( + index = 32, + label = "[Li]OC[=O]OC[[CH2]]C", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u1 p0 c0 {1,S} {11,S} {12,S} +4 C u0 p0 c0 {5,S} {6,S} {13,D} +5 O u0 p2 c0 {1,S} {4,S} +6 O u0 p2 c0 {4,S} {14,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 O u0 p2 c0 {4,D} +14 Li u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.39646,0.0554263,-3.78459e-05,1.14699e-08,-9.41838e-13,-70417.2,13.4331], Tmin=(10,'K'), Tmax=(1142.33,'K')), + NASAPolynomial(coeffs=[11.096,0.0344988,-1.8288e-05,4.67932e-09,-4.67571e-13,-72569.9,-26.4601], Tmin=(1142.33,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-585.523,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (332.579,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 2, 'Li-O': 1, 'C-H': 6, 'C=O': 1, 'C-O': 3} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: +* Invalidated! pivots: [3, 5], dihedral: [2, 3, 5, 6], invalidation reason: +* Invalidated! pivots: [5, 6], dihedral: [3, 5, 6, 7], invalidation reason: +* Invalidated! pivots: [6, 7], dihedral: [5, 6, 7, 8], invalidation reason: +* Invalidated! pivots: [6, 10], dihedral: [5, 6, 10, 12], invalidation reason: + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li 3.07256023 -0.52886196 0.35909759 +O 2.10337692 0.76144935 -0.54538212 +C 1.12967661 0.16161981 -0.02837059 +O 1.27066258 -0.85027937 0.71679472 +O -0.08680130 0.64742538 -0.29780747 +C -1.22448655 -0.02665330 0.26509907 +C -2.30496357 0.97770192 0.39087947 +H -3.32310763 0.65440386 0.55843923 +H -2.06624143 2.03079715 0.42656926 +C -1.61188802 -1.21907802 -0.59996950 +H -0.93062521 -0.39937570 1.25521732 +H -1.84085520 -0.89142153 -1.61507201 +H -2.49418749 -1.70995812 -0.18511950 +H -0.79607910 -1.94108396 -0.62777905 +""", +) + +entry( + index = 33, + label = "[Li]OC[F][CH]F", + molecule = +""" +multiplicity 2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {5,S} +3 O u0 p2 c0 {4,S} {6,S} +4 C u0 p0 c0 {1,S} {3,S} {5,S} {7,S} +5 C u1 p0 c0 {2,S} {4,S} {8,S} +6 Li u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.49837,0.0424733,-5.66606e-05,4.2944e-08,-1.36107e-11,-71028.4,11.9497], Tmin=(10,'K'), Tmax=(738.96,'K')), + NASAPolynomial(coeffs=[7.41565,0.021269,-1.36183e-05,4.11255e-09,-4.73431e-13,-71607.3,-5.76385], Tmin=(738.96,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-590.621,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (182.918,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 1, 'C-F': 2, 'Li-O': 1, 'C-H': 2, 'C-O': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: +* Invalidated! pivots: [3, 5], dihedral: [2, 3, 5, 7], invalidation reason: + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li -1.23650763 1.26258612 -0.79098760 +O -0.44247398 1.16065055 0.99607463 +C -0.04786550 -0.01283931 1.00312322 +F -1.15518071 -0.25320033 -1.43696281 +C 0.83667041 -0.54734044 0.04051396 +H 1.07502090 -1.59713567 -0.06031662 +F 1.46093059 0.25424291 -0.78475790 +H -0.39528170 -0.72351380 1.76566476 +""", +) + +entry( + index = 34, + label = "[Li]NCCCC[CH2]", + molecule = +""" +multiplicity 2 +1 N u0 p1 c0 {4,S} {7,S} {18,S} +2 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {2,S} {12,S} {13,S} +5 C u0 p0 c0 {3,S} {6,S} {14,S} {15,S} +6 C u1 p0 c0 {5,S} {16,S} {17,S} +7 Li u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.80119,0.0551629,-2.26884e-05,1.21082e-09,8.90838e-13,18331.8,12.4252], Tmin=(10,'K'), Tmax=(1619.06,'K')), + NASAPolynomial(coeffs=[28.5932,0.0119151,7.00512e-07,-1.55227e-09,2.57068e-13,7944.29,-126.415], Tmin=(1619.06,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (152.373,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (432.353,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 4, 'Li-N': 1, 'C-H': 10, 'C-N': 1, 'H-N': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: +* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason: +* Invalidated! pivots: [5, 6], dihedral: [4, 5, 6, 7], invalidation reason: +* Invalidated! pivots: [6, 7], dihedral: [5, 6, 7, 8], invalidation reason: + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li -1.46015828 -2.10820754 -0.49388770 +N -2.39825394 -0.70956327 -0.01445316 +C -1.93389234 0.62163717 0.29691563 +C -0.55488649 0.90786655 -0.29214233 +C 0.53740086 -0.05331041 0.16422343 +C 1.94677689 0.39856023 -0.21657539 +C 3.01308881 -0.54849723 0.19151704 +H 3.97417919 -0.55833291 -0.30569424 +H 2.90901784 -1.13476885 1.09715837 +H -3.39164468 -0.74327212 0.17628642 +H -2.60963565 1.40441312 -0.08454692 +H -1.86020307 0.81018571 1.38746610 +H -0.25373400 1.92435118 -0.01247946 +H -0.62126094 0.88776275 -1.38686434 +H 0.47731680 -0.19315373 1.24943427 +H 0.39738596 -1.05059159 -0.28035791 +H 1.99817141 0.58035460 -1.29610542 +H 2.12454412 1.38321035 0.24550484 +""", +) + +entry( + index = 35, + label = "[CH2]CCCCCN[Li]", + molecule = +""" +multiplicity 2 +1 N u0 p1 c0 {6,S} {8,S} {21,S} +2 C u0 p0 c0 {3,S} {4,S} {11,S} {12,S} +3 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {6,S} {13,S} {14,S} +5 C u0 p0 c0 {3,S} {7,S} {15,S} {16,S} +6 C u0 p0 c0 {1,S} {4,S} {17,S} {18,S} +7 C u1 p0 c0 {5,S} {19,S} {20,S} +8 Li u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.99525,0.106387,-0.000345755,8.32832e-07,-7.08193e-10,15525.5,14.4968], Tmin=(10,'K'), Tmax=(406.82,'K')), + NASAPolynomial(coeffs=[0.0775589,0.0803222,-4.77735e-05,1.36997e-08,-1.52064e-12,16216,31.5174], Tmin=(406.82,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (129.055,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (507.183,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 5, 'C-H': 12, 'H-N': 1, 'Li-N': 1, 'C-N': 1} +1D rotors: +* Invalidated! pivots: [1, 4], dihedral: [2, 1, 4, 5], invalidation reason: +* Invalidated! pivots: [4, 5], dihedral: [1, 4, 5, 6], invalidation reason: +* Invalidated! pivots: [5, 6], dihedral: [4, 5, 6, 7], invalidation reason: +* Invalidated! pivots: [6, 7], dihedral: [5, 6, 7, 8], invalidation reason: +* Invalidated! pivots: [7, 8], dihedral: [6, 7, 8, 9], invalidation reason: +* Invalidated! pivots: [8, 9], dihedral: [7, 8, 9, 10], invalidation reason: + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 4.03354134 0.37678961 0.05553249 +H 3.99554295 1.45135046 0.18517273 +H 5.00714732 -0.09087389 -0.01478067 +C 2.79518838 -0.43983177 0.08463634 +C 1.51069456 0.37317509 -0.04492297 +C 0.24713462 -0.47635824 0.00537923 +C -1.03828725 0.33214054 -0.11777227 +C -2.31112886 -0.51880165 -0.07976643 +N -3.54343968 0.22906605 -0.17864851 +Li -4.84578402 0.43281788 0.96566786 +H 2.75611313 -1.02179579 1.01984836 +H 2.83241053 -1.19878317 -0.70866454 +H 1.53485099 0.93476795 -0.98520797 +H 1.47823696 1.12127684 0.75553448 +H 0.23150022 -1.04247106 0.94523811 +H 0.28448613 -1.22496122 -0.79533969 +H -1.02627502 0.89943143 -1.05698026 +H -1.09517703 1.07647118 0.68489066 +H -2.30545210 -1.08166823 0.86650377 +H -2.21546381 -1.28964168 -0.86679117 +H -3.55521144 0.67537458 -1.08957239 +""", +) + +entry( + index = 36, + label = "[Li][O]", + molecule = +""" +multiplicity 2 +1 O u1 p2 c0 {2,S} +2 Li u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.51957,-0.00177315,1.71094e-05,-3.07253e-08,1.74681e-11,6363.96,4.68653], Tmin=(10,'K'), Tmax=(590.163,'K')), + NASAPolynomial(coeffs=[3.47094,0.00207918,-1.63539e-06,5.63581e-10,-7.07655e-14,6308.35,4.37578], Tmin=(590.163,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (52.9114,'kJ/mol'), + Cp0 = (29.1007,'J/(mol*K)'), + CpInf = (37.4151,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'Li-O': 1} + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li 0.00000000 0.00000000 1.23250091 +O 0.00000000 0.00000000 -0.46218784 +""", +) + +entry( + index = 37, + label = "[Li]C", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 Li u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.9801,0.00128367,3.8126e-05,-7.82619e-08,5.13076e-11,11242.2,3.06968], Tmin=(10,'K'), Tmax=(472.733,'K')), + NASAPolynomial(coeffs=[3.24035,0.0114201,-6.33956e-06,1.79439e-09,-2.04304e-13,11268.8,5.62609], Tmin=(472.733,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (93.4689,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (108.088,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 3, 'C-Li': 1} + +External symmetry: 3, optical isomers: 1 + +Geometry: +Li 1.58833477 0.00002454 0.00004695 +C -0.38565076 0.00005576 -0.00005439 +H -0.81719341 0.95893631 -0.31775122 +H -0.81711843 -0.20434197 0.98925955 +H -0.81678794 -0.75500250 -0.67132287 +""", +) + +entry( + index = 38, + label = "[Li]Cl", + molecule = +""" +1 Cl u0 p3 c0 {2,S} +2 Li u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.49072,0.000510289,7.22654e-06,-1.44343e-08,8.06337e-12,-24640.6,5.33178], Tmin=(10,'K'), Tmax=(639.248,'K')), + NASAPolynomial(coeffs=[3.63926,0.00194116,-1.66945e-06,6.19299e-10,-8.2738e-14,-24707.9,4.30445], Tmin=(639.248,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-204.878,'kJ/mol'), + Cp0 = (29.1007,'J/(mol*K)'), + CpInf = (37.4151,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'Cl-Li': 1} + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li 0.00000000 0.00000000 1.72768185 +Cl 0.00000000 0.00000000 -0.30488503 +""", +) + +entry( + index = 39, + label = "C1OC1", + molecule = +""" +1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.15854,-0.0108378,8.03707e-05,-1.00439e-07,4.09306e-11,-7420.6,5.89556], Tmin=(10,'K'), Tmax=(759.844,'K')), + NASAPolynomial(coeffs=[-0.327926,0.0250278,-1.46093e-05,4.10729e-09,-4.4602e-13,-7092.37,23.9814], Tmin=(759.844,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-61.666,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (157.975,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 4, 'C-O': 2, 'C-C': 1} + +External symmetry: 2, optical isomers: 1 + +Geometry: +C 0.72915410 0.00000000 0.36771981 +O -0.00000000 -0.00000000 -0.84539961 +C -0.72915410 0.00000000 0.36771981 +H 1.26479655 -0.91897563 0.58763978 +H 1.26479655 0.91897563 0.58763978 +H -1.26479655 -0.91897563 0.58763978 +H -1.26479655 0.91897563 0.58763978 +""", +) + +entry( + index = 40, + label = "C1NC1", + molecule = +""" +1 N u0 p1 c0 {2,S} {3,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.18715,-0.0131251,9.95e-05,-1.28248e-07,5.4051e-11,14332.7,6.66098], Tmin=(10,'K'), Tmax=(734.64,'K')), + NASAPolynomial(coeffs=[-0.876427,0.0291911,-1.70103e-05,4.80424e-09,-5.25098e-13,14678.8,26.8201], Tmin=(734.64,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (119.203,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (182.918,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-N': 2, 'C-H': 4, 'H-N': 1, 'C-C': 1} + +External symmetry: 1, optical isomers: 1 + +Geometry: +C 0.02406777 -0.39449704 0.73791224 +N -0.17270445 0.84850250 -0.00000000 +C 0.02406777 -0.39449704 -0.73791224 +H -0.84690064 -0.74838888 1.27634562 +H 0.96897456 -0.55419653 1.24565565 +H 0.67597006 1.39961780 -0.00000000 +H 0.96897456 -0.55419653 -1.24565565 +H -0.84690064 -0.74838888 -1.27634562 +""", +) + +entry( + index = 41, + label = "O=C1CCCCC1", + molecule = +""" +1 O u0 p2 c0 {7,D} +2 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} +3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {6,S} {12,S} {13,S} +5 C u0 p0 c0 {3,S} {7,S} {14,S} {15,S} +6 C u0 p0 c0 {4,S} {7,S} {16,S} {17,S} +7 C u0 p0 c0 {1,D} {5,S} {6,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.98527,0.000434723,0.000190545,-3.27525e-07,1.83817e-10,-29809.1,11.3318], Tmin=(10,'K'), Tmax=(459.284,'K')), + NASAPolynomial(coeffs=[-4.25748,0.0722237,-4.39185e-05,1.28114e-08,-1.43999e-12,-29051.9,44.6846], Tmin=(459.284,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-247.86,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (407.409,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=O': 1, 'C-H': 10, 'C-C': 6} + +External symmetry: 1, optical isomers: 1 + +Geometry: +O -2.28085098 0.35125960 -0.00000000 +C -1.15008009 -0.06787088 -0.00000000 +C -0.38997603 -0.34933497 1.27852198 +C 1.00611728 0.28192291 1.25830837 +C 1.77797042 -0.10309297 0.00000000 +C 1.00611728 0.28192291 -1.25830837 +C -0.38997603 -0.34933497 -1.27852198 +H -0.98755522 -0.00214665 2.12109175 +H -0.29118132 -1.43840232 1.36376147 +H 1.55596239 -0.01619612 2.15366486 +H 0.90640171 1.37169545 1.30209744 +H 1.96013668 -1.18423214 0.00000000 +H 2.75837907 0.37898239 0.00000000 +H 1.55596239 -0.01619612 -2.15366486 +H 0.90640171 1.37169545 -1.30209744 +H -0.98755522 -0.00214665 -2.12109175 +H -0.29118132 -1.43840232 -1.36376147 +""", +) + +entry( + index = 42, + label = "O=C1CC1", + molecule = +""" +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} +4 C u0 p0 c0 {1,D} {2,S} {3,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.1043,-0.00973475,0.00013257,-2.32507e-07,1.32647e-10,1058.28,7.35187], Tmin=(10,'K'), Tmax=(551.361,'K')), + NASAPolynomial(coeffs=[1.18371,0.0284933,-1.77882e-05,5.34833e-09,-6.17852e-13,1121.33,17.3544], Tmin=(551.361,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (8.78948,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (182.918,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=O': 1, 'C-H': 4, 'C-C': 3} + +External symmetry: 2, optical isomers: 1 + +Geometry: +O 0.00000000 0.00000000 1.57300069 +C 0.00000000 0.00000000 0.38289087 +C 0.78107690 0.00000000 -0.85521854 +C -0.78107690 0.00000000 -0.85521854 +H 1.28168734 0.91347312 -1.15437963 +H 1.28168734 -0.91347312 -1.15437963 +H -1.28168734 -0.91347312 -1.15437963 +H -1.28168734 0.91347312 -1.15437963 +""", +) + +entry( + index = 43, + label = "[Li]O[C]1CC1", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {4,S} {5,S} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +4 C u1 p0 c0 {1,S} {2,S} {3,S} +5 Li u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.92541,0.00438968,0.000101274,-1.94156e-07,1.13181e-10,7597.21,10.1151], Tmin=(10,'K'), Tmax=(558.745,'K')), + NASAPolynomial(coeffs=[2.15404,0.0337949,-2.25639e-05,7.17083e-09,-8.67718e-13,7534.1,15.2938], Tmin=(558.745,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (63.1366,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (207.862,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 3, 'Li-O': 1, 'C-H': 4, 'C-O': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Significant difference observed between consecutive conformersCould not read energies + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li 1.46847910 -1.21810224 -0.02153035 +O 1.36468792 0.52262286 0.11312445 +C 0.19356543 0.28538961 -0.39473633 +C -1.14214135 0.62701271 0.06884978 +C -0.75712079 -0.86859429 0.05373887 +H -1.89668937 0.93825984 -0.64481975 +H -1.24070484 1.07980392 1.05250887 +H -0.68160770 -1.30693013 1.05293898 +H -1.27118386 -1.49876129 -0.66471434 +""", +) + +entry( + index = 44, + label = "O=C1OCCO1", + molecule = +""" +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {5,S} {6,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +5 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} +6 C u0 p0 c0 {1,S} {2,S} {3,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.99067,0.000138568,0.000103653,-1.68456e-07,8.69454e-11,-63266.7,10.3586], Tmin=(10,'K'), Tmax=(573.934,'K')), + NASAPolynomial(coeffs=[-0.752166,0.0415367,-2.63484e-05,7.87839e-09,-8.97063e-13,-62859.7,29.4095], Tmin=(573.934,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-526.042,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (232.805,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=O': 1, 'C-H': 4, 'C-O': 4, 'C-C': 1} + +External symmetry: 2, optical isomers: 2 + +Geometry: +O 0.00000000 -0.00000000 2.02881514 +C 0.00000000 -0.00000000 0.84502848 +O 0.09573356 1.10346204 0.07318854 +C -0.10560004 0.75551364 -1.29156783 +C 0.10560004 -0.75551364 -1.29156783 +O -0.09573356 -1.10346204 0.07318854 +H 0.61369341 1.29612152 -1.90357878 +H -1.11942034 1.03788927 -1.58286866 +H -0.61369341 -1.29612152 -1.90357878 +H 1.11942034 -1.03788927 -1.58286866 +""", +) + +entry( + index = 45, + label = "[Li]O[C]1CCCCC1", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {7,S} {8,S} +2 C u0 p0 c0 {3,S} {4,S} {11,S} {12,S} +3 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {6,S} {13,S} {14,S} +5 C u0 p0 c0 {3,S} {7,S} {15,S} {16,S} +6 C u0 p0 c0 {4,S} {7,S} {17,S} {18,S} +7 C u1 p0 c0 {1,S} {5,S} {6,S} +8 Li u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.8358,0.0301701,6.53402e-05,-1.00256e-07,3.94888e-11,-19052.6,11.8891], Tmin=(10,'K'), Tmax=(894.009,'K')), + NASAPolynomial(coeffs=[3.17063,0.0612979,-3.41209e-05,9.13542e-09,-9.50763e-13,-20058.7,8.73168], Tmin=(894.009,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-158.343,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (432.353,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 10, 'Li-O': 1, 'C-O': 1, 'C-C': 6} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: + + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li -3.81992791 -0.00173183 0.04499010 +O -2.21273459 -0.00030174 -0.06822527 +C -0.89600115 0.00005326 -0.16705610 +C -0.18544948 -1.27945473 0.15824427 +C 1.28904316 -1.25749629 -0.24197781 +C 1.98400373 0.00049241 0.27042549 +C 1.28850915 1.25815752 -0.24211028 +C -0.18596580 1.27978220 0.15819538 +H -0.25678018 -1.46884748 1.24805788 +H -0.70460685 -2.11373955 -0.32394165 +H 1.36505356 -1.28497941 -1.33470439 +H 1.79552326 -2.15160721 0.13338842 +H 1.96817680 0.00046262 1.36769823 +H 3.03665722 0.00068932 -0.02736734 +H 1.36435952 1.28531101 -1.33485815 +H 1.79474974 2.15248830 0.13299590 +H -0.25738416 1.46913119 1.24799196 +H -0.70545376 2.11382018 -0.32404509 +""", +) + +entry( + index = 46, + label = "[Li]O[C]1OCCO1", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +3 C u1 p0 c0 {4,S} {5,S} {6,S} +4 O u0 p2 c0 {1,S} {3,S} +5 O u0 p2 c0 {2,S} {3,S} +6 O u0 p2 c0 {3,S} {11,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 Li u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.83714,0.0168022,7.22802e-05,-1.36044e-07,7.04728e-11,-50977.7,11.7806], Tmin=(10,'K'), Tmax=(662.482,'K')), + NASAPolynomial(coeffs=[3.31443,0.039908,-2.52069e-05,7.51437e-09,-8.55347e-13,-51346.2,10.783], Tmin=(662.482,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-423.873,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (257.749,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-O': 5, 'Li-O': 1, 'C-H': 4, 'C-C': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Bond ([[3, 7]]) broke during the scan. + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li 1.89232775 -1.29939317 -0.38818616 +O 1.89403888 0.45070065 -0.02514785 +C 0.69545969 0.38805297 0.36544262 +O 0.13096585 -1.04258149 0.19605211 +C -1.24044553 -0.92279716 -0.10992455 +C -1.51322772 0.57637093 0.05760253 +O -0.27289314 1.17398969 -0.24010159 +H -1.84007347 -1.53349604 0.56895659 +H -1.42736929 -1.24618904 -1.13907539 +H -2.25976695 0.95731946 -0.63732034 +H -1.81499544 0.80822262 1.08458449 +""", +) + +entry( + index = 47, + label = "[Li]OC1OCCC1", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {5,S} {6,S} {11,S} +4 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} +5 O u0 p2 c0 {3,S} {4,S} +6 O u0 p2 c0 {3,S} {14,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 Li u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.92089,0.00504173,0.000174249,-3.46302e-07,2.18934e-10,-53845.2,11.6977], Tmin=(10,'K'), Tmax=(474.985,'K')), + NASAPolynomial(coeffs=[-0.769808,0.0582708,-3.71992e-05,1.13215e-08,-1.31983e-12,-53554.5,29.2054], Tmin=(474.985,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-447.714,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (332.579,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-O': 3, 'C-C': 3, 'C-H': 7, 'Li-O': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Bond ([[1, 4]]) broke during the scan.Bond ([[1, 2]]) broke during the scan.Bond ([[3, 7]]) broke during the scan.Bond ([[3, 8]]) broke during the scan.Significant difference observed between consecutive conformersBond ([[6, 7]]) broke during the scan.Bond ([[4, 5]]) broke during the scan.The rotor scan has a barrier of 567.44 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li 1.83335934 -1.33297142 -0.49712635 +O 1.94704410 0.37056426 -0.10887290 +C 0.74548984 0.39269432 0.40749116 +O 0.12940109 -1.05379161 0.23260994 +C -1.23535218 -0.97203811 -0.12558370 +C -1.63494142 0.49414403 0.04422156 +C -0.34023398 1.23307384 -0.25751110 +H 0.71455570 0.52085242 1.50641759 +H -1.37199009 -1.28955549 -1.16773849 +H -1.82416558 -1.64126330 0.50839113 +H -2.46271976 0.77215899 -0.60909759 +H -1.94674749 0.68095937 1.07498879 +H -0.32455007 2.25326242 0.12740471 +H -0.13257969 1.26705064 -1.33069460 +""", +) + +entry( + index = 48, + label = "[Li]OC1OCCCC1", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {6,S} {7,S} {14,S} +5 C u0 p0 c0 {3,S} {6,S} {15,S} {16,S} +6 O u0 p2 c0 {4,S} {5,S} +7 O u0 p2 c0 {4,S} {17,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 Li u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.91052,0.00583153,0.000220235,-4.45364e-07,2.89139e-10,-58472.5,12.1113], Tmin=(10,'K'), Tmax=(453.537,'K')), + NASAPolynomial(coeffs=[-2.02396,0.0722102,-4.57334e-05,1.38426e-08,-1.60801e-12,-58078.6,34.4577], Tmin=(453.537,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-486.184,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (407.409,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-O': 3, 'C-C': 4, 'C-H': 9, 'Li-O': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Bond ([[1, 4]]) broke during the scan.Bond ([[1, 2]]) broke during the scan.Bond ([[3, 8]]) broke during the scan.Bond ([[3, 9]]) broke during the scan.Significant difference observed between consecutive conformersSignificant difference observed between consecutive conformersBond ([[2, 3]]) broke during the scan.The rotor scan has a barrier of 507.96 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li 2.22008082 -1.21899049 0.67191350 +O 2.22309420 0.38532527 -0.02080708 +C 0.96341410 0.32280219 -0.39049774 +O 0.45218010 -1.05113271 0.08447063 +C -0.87818729 -1.34304962 -0.27368391 +C -1.83832253 -0.32074549 0.31278457 +C -1.43795485 1.08898197 -0.11229889 +C 0.02769472 1.35964938 0.21797880 +H 0.79940038 0.27034925 -1.48956011 +H -0.96859066 -1.35307035 -1.37020403 +H -1.10312207 -2.35114701 0.08395125 +H -1.81382490 -0.40020224 1.40456882 +H -2.85784528 -0.55342535 -0.00751903 +H -2.08204244 1.82947313 0.36810568 +H -1.59423506 1.19643104 -1.19211446 +H 0.19221128 1.35361470 1.30023394 +H 0.34151814 2.33896639 -0.15087677 +""", +) + +entry( + index = 49, + label = "[Li]OC1OCC1", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {8,S} +3 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +4 O u0 p2 c0 {2,S} {3,S} +5 O u0 p2 c0 {2,S} {11,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 Li u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.93288,0.00424663,0.000136317,-2.76483e-07,1.76972e-10,-44010.6,10.5997], Tmin=(10,'K'), Tmax=(479.292,'K')), + NASAPolynomial(coeffs=[0.712286,0.0440019,-2.84028e-05,8.68886e-09,-1.01355e-12,-43849.8,22.2256], Tmin=(479.292,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-365.942,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (257.749,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-O': 3, 'C-C': 2, 'C-H': 5, 'Li-O': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: The rotor scan has a barrier of 90.27 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li 1.33947206 -1.34810026 0.60912991 +O 1.66007755 0.33271675 0.13695932 +C 0.51078970 0.38897307 -0.44620822 +O -0.27673456 -1.02711709 -0.25435710 +C -1.44571795 -0.28956893 0.11132748 +C -0.71437199 1.04218698 0.22836750 +H 0.52111616 0.51877645 -1.54206113 +H -1.91314735 -0.67454134 1.02206914 +H -2.18615342 -0.31855856 -0.69407773 +H -0.47136367 1.32127247 1.25359441 +H -1.14600096 1.89497054 -0.29474911 +""", +) + +entry( + index = 50, + label = "O=CCCO[Li]", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,D} {10,S} +4 O u0 p2 c0 {2,S} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 O u0 p2 c0 {3,D} +10 H u0 p0 c0 {3,S} +11 Li u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.88354,0.00884873,0.000164108,-4.47642e-07,3.82949e-10,-48868.4,10.5908], Tmin=(10,'K'), Tmax=(377.297,'K')), + NASAPolynomial(coeffs=[2.81919,0.0379195,-2.21809e-05,6.47225e-09,-7.43456e-13,-48914.7,13.0104], Tmin=(377.297,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-406.303,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (249.434,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-O': 1, 'C-C': 2, 'C-H': 5, 'Li-O': 1, 'C=O': 1} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 89.87 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +D 2 3 4 10 F +D 2 3 4 5 F +A 2 3 4 F +A 4 5 6 F +D 9 3 4 11 F +D 10 4 5 6 F +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 105.67 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +A 3 4 10 F +A 4 3 8 F +D 2 3 8 4 F +A 4 5 6 F +D 7 2 3 8 F +D 10 4 5 6 F +* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason: Significant difference observed between consecutive conformersSignificant difference observed between consecutive conformersThe rotor scan has a barrier of 88.92 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) + + +External symmetry: 1, optical isomers: 2 + +Geometry: +O 1.53966491 -0.68272833 0.02367939 +C 1.21478713 0.48067618 0.20826516 +C 0.02329769 1.10745723 -0.39387658 +C -1.27615201 0.44396372 0.23789408 +O -1.32916871 -0.88154911 0.02181122 +Li 0.02746946 -1.85574741 -0.31907723 +H 1.81323396 1.07678961 0.91993496 +H -0.01398599 0.88352649 -1.46284254 +H 0.03197558 2.18790257 -0.23938276 +H -1.29062878 0.71995065 1.31224104 +H -2.10708634 1.00618934 -0.22583976 +""", +) + +entry( + index = 51, + label = "[Li]OC1OC1", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +3 O u0 p2 c0 {1,S} {2,S} +4 O u0 p2 c0 {1,S} {8,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 Li u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.93489,0.00421155,9.68902e-05,-2.08348e-07,1.38624e-10,-46768.8,8.7088], Tmin=(10,'K'), Tmax=(480.494,'K')), + NASAPolynomial(coeffs=[2.45461,0.0289076,-1.8832e-05,5.80504e-09,-6.82805e-13,-46769.3,13.279], Tmin=(480.494,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-388.872,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (182.918,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-O': 3, 'C-C': 1, 'C-H': 3, 'Li-O': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Bond ([[1, 4]]) broke during the scan.Bond ([[3, 5]]) broke during the scan.Bond ([[4, 5]]) broke during the scan.Bond ([[2, 3]]) broke during the scan.Significant difference observed between consecutive conformersSignificant difference observed between consecutive conformersCould not read energies + + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li 0.15359250 -1.71744906 0.00031728 +O -1.36066853 -0.46655705 0.00109012 +C -0.79929452 0.61903822 0.00001227 +O 1.32952293 -0.44810807 -0.00088421 +C 0.69381253 0.73541656 -0.00125216 +H -1.40569919 1.54408640 -0.00029379 +H 0.91243172 1.39704153 -0.87411977 +H 0.91413185 1.39861824 0.86995157 +""", +) + +entry( + index = 52, + label = "O=CCO[Li]", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,D} {7,S} +3 O u0 p2 c0 {1,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 O u0 p2 c0 {2,D} +7 H u0 p0 c0 {2,S} +8 Li u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.92713,0.00443012,9.16376e-05,-1.86216e-07,1.14963e-10,-46853.1,8.73538], Tmin=(10,'K'), Tmax=(534.634,'K')), + NASAPolynomial(coeffs=[2.97344,0.0274504,-1.75172e-05,5.47027e-09,-6.5863e-13,-46978.2,10.6161], Tmin=(534.634,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-389.585,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (178.761,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-O': 1, 'C-C': 1, 'C-H': 3, 'Li-O': 1, 'C=O': 1} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 100.45 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +A 2 3 4 F +A 3 4 5 F +D 2 3 4 5 F +B 4 5 F +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: Significant difference observed between consecutive conformersThe rotor scan has a barrier of 101.14 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) + + +External symmetry: 1, optical isomers: 1 + +Geometry: +O 1.36115159 -0.46550916 -0.00028525 +C 0.79899030 0.61969161 -0.00011921 +C -0.69424198 0.73493243 0.00017701 +O -1.32904732 -0.44907746 0.00009748 +Li -0.15215519 -1.71761081 -0.00008420 +H 1.40487975 1.54507553 -0.00025474 +H -0.91441634 1.39734857 -0.87168839 +H -0.91413074 1.39706715 0.87232004 +""", +) + +entry( + index = 53, + label = "[Li]OC[=O]OC", + molecule = +""" +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {5,S} {6,S} +3 O u0 p2 c0 {5,D} +4 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {2,S} {3,D} +6 Li u0 p0 c0 {2,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.65964,0.0337109,-6.80069e-05,1.54816e-07,-1.36627e-10,-86561.4,9.89961], Tmin=(10,'K'), Tmax=(405.174,'K')), + NASAPolynomial(coeffs=[2.52792,0.0330547,-2.17858e-05,6.71084e-09,-7.84836e-13,-86372.6,15.5352], Tmin=(405.174,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-719.72,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (199.547,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-O': 3, 'C-H': 3, 'Li-O': 1, 'C=O': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Bond ([[1, 4]]) broke during the scan.Bond ([[1, 2]]) broke during the scan.The rotor scan has a barrier of 352.68 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) +pivots: [3, 5], dihedral: [2, 3, 5, 6], rotor symmetry: 2, max scan energy: 39.88 kJ/mol +pivots: [5, 6], dihedral: [3, 5, 6, 7], rotor symmetry: 3, max scan energy: 3.18 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li 2.32284608 -0.71577753 -0.00046298 +O 1.39855048 0.88819669 0.00014018 +C 0.40350293 0.12322936 0.00004781 +O 0.50524507 -1.13575354 -0.00017499 +O -0.80374725 0.69940844 0.00007642 +C -1.92343122 -0.17595220 -0.00002471 +H -1.92330319 -0.81024787 0.88695871 +H -1.92337357 -0.80995368 -0.88721960 +H -2.80116502 0.46706571 0.00011493 +""", +) + +entry( + index = 54, + label = "[Li][CH2]", + molecule = +""" +multiplicity 2 +1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 Li u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.96956,0.00188154,2.92061e-05,-6.46579e-08,4.23053e-11,33594.1,3.69086], Tmin=(10,'K'), Tmax=(529.478,'K')), + NASAPolynomial(coeffs=[4.19856,0.00688631,-4.05182e-06,1.24028e-09,-1.52138e-13,33475.4,1.84018], Tmin=(529.478,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (279.307,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (83.1447,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-Li': 1, 'C-H': 2} + +External symmetry: 2, optical isomers: 1 + +Geometry: +Li -1.51921212 0.00003924 0.00000000 +C 0.40395391 0.00027743 0.00000000 +H 1.06792406 0.00069435 -0.87552771 +H 1.06792406 0.00069435 0.87552771 +""", +) + +entry( + index = 55, + label = "[Li][CH]C", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u1 p0 c0 {1,S} {3,S} {7,S} +3 Li u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.83896,0.014641,-2.77573e-06,-2.91078e-09,1.21661e-12,31835.6,7.29131], Tmin=(10,'K'), Tmax=(1260.9,'K')), + NASAPolynomial(coeffs=[5.23763,0.0140264,-6.59201e-06,1.51126e-09,-1.3685e-13,31179,-0.9857], Tmin=(1260.9,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (264.68,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (153.818,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 1, 'C-H': 4, 'C-Li': 1} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 5], rotor symmetry: 3, max scan energy: 5.58 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li 2.18648505 -0.51266855 0.00922212 +C 0.46186842 0.35146065 -0.00199992 +C -0.94787801 -0.18041668 -0.00053411 +H 0.40368633 1.45143534 -0.01143448 +H -1.52025030 0.17321966 0.87085441 +H -1.51744725 0.16028688 -0.87886530 +H -1.00460945 -1.27373269 0.00753775 +""", +) + +entry( + index = 56, + label = "[Li]N=C", + molecule = +""" +1 N u0 p1 c0 {2,D} {3,S} +2 C u0 p0 c0 {1,D} {4,S} {5,S} +3 Li u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.83557,0.0141172,-2.70687e-05,4.40958e-08,-2.71128e-11,17218,4.88537], Tmin=(10,'K'), Tmax=(563.802,'K')), + NASAPolynomial(coeffs=[3.23751,0.0124767,-7.05137e-06,1.91751e-09,-2.03003e-13,17379,8.25719], Tmin=(563.802,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (143.149,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (108.088,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 2, 'Li-N': 1, 'C=N': 1} + +External symmetry: 2, optical isomers: 1 + +Geometry: +Li 2.05213685 -0.00062105 -0.00039192 +N 0.33517664 0.00050873 0.00034250 +C -0.90883921 -0.00026548 -0.00018643 +H -1.52550321 0.92408078 -0.00046447 +H -1.52429411 -0.92539737 -0.00046062 +""", +) + +entry( + index = 57, + label = "[Li]N=[CH]", + molecule = +""" +multiplicity 2 +1 N u0 p1 c0 {2,D} {3,S} +2 C u1 p0 c0 {1,D} {4,S} +3 Li u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.8009,0.0167863,-3.83386e-05,5.08562e-08,-2.60193e-11,30411.9,6.454], Tmin=(10,'K'), Tmax=(581.39,'K')), + NASAPolynomial(coeffs=[4.68385,0.00714334,-4.25369e-06,1.21555e-09,-1.34455e-13,30369.6,3.19176], Tmin=(581.39,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (252.843,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (83.1447,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 1, 'Li-N': 1, 'C=N': 1} + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li 1.97819865 0.02676427 0.00000000 +N 0.23170233 0.03149534 0.00000000 +C -0.96609189 -0.15577133 0.00000000 +H -1.75486606 0.63803122 0.00000000 +""", +) + +entry( + index = 58, + label = "[Li][S]", + molecule = +""" +multiplicity 2 +1 S u1 p2 c0 {2,S} +2 Li u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.48776,0.000701963,8.14522e-06,-1.80281e-08,1.0915e-11,14484.2,6.02553], Tmin=(10,'K'), Tmax=(604.669,'K')), + NASAPolynomial(coeffs=[3.78943,0.00163453,-1.43209e-06,5.39883e-10,-7.3114e-14,14394.2,4.27926], Tmin=(604.669,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (120.423,'kJ/mol'), + Cp0 = (29.1007,'J/(mol*K)'), + CpInf = (37.4151,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'Li-S': 1} + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li 0.00000000 0.00000000 1.81882624 +S 0.00000000 0.00000000 -0.34083611 +""", +) + +entry( + index = 59, + label = "[Li][N]C", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 N u1 p1 c0 {1,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 Li u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.86489,0.0155446,-5.95928e-05,1.80001e-07,-1.70998e-10,30136,5.33235], Tmin=(10,'K'), Tmax=(397.225,'K')), + NASAPolynomial(coeffs=[2.22119,0.01726,-1.0045e-05,2.81655e-09,-3.06131e-13,30383.6,13.2181], Tmin=(397.225,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (250.557,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (128.874,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 3, 'C-N': 1, 'Li-N': 1} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 0.02 kJ/mol (set as a FreeRotor) + + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li 2.16642962 0.00442068 -0.03466853 +N 0.46222864 0.00769310 0.01381063 +C -0.94027949 -0.00487560 0.02982699 +H -1.38888223 -0.55698473 0.87533430 +H -1.41328968 0.99304064 -0.00838381 +H -1.29324600 -0.52719159 -0.87771683 +""", +) + +entry( + index = 60, + label = "[Li]OC=C", + molecule = +""" +1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,D} {5,S} +3 C u0 p0 c0 {2,D} {6,S} {7,S} +4 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.98979,0.0116021,8.90767e-06,-1.54016e-08,5.39156e-12,-19251.8,8.24293], Tmin=(10,'K'), Tmax=(1105.97,'K')), + NASAPolynomial(coeffs=[5.79537,0.014206,-7.01248e-06,1.66253e-09,-1.53777e-13,-20209.8,-3.17535], Tmin=(1105.97,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-160.027,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (153.818,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 3, 'Li-O': 1, 'C-O': 1, 'C=C': 1} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 2, max scan energy: 0.09 kJ/mol (set as a FreeRotor) + + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li 2.41820203 -0.51253326 0.00001356 +O 0.92308402 0.09742846 -0.00000753 +C -0.33646448 0.45418498 -0.00007440 +C -1.40272194 -0.35593443 -0.00002042 +H -0.51409438 1.53731982 -0.00000833 +H -1.29276427 -1.43489140 0.00000876 +H -2.40046950 0.06168265 0.00002845 +""", +) + +entry( + index = 61, + label = "[Li]N[Li]", + molecule = +""" +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 Li u0 p0 c0 {1,S} +3 Li u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.90065,0.00703115,5.12111e-05,-1.70111e-07,1.46039e-10,20038.7,4.93326], Tmin=(10,'K'), Tmax=(443.899,'K')), + NASAPolynomial(coeffs=[5.91773,0.00619105,-4.53073e-06,1.58352e-09,-2.07286e-13,19688.9,-5.08363], Tmin=(443.899,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (166.604,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (83.1447,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'Li-N': 2, 'H-N': 1} + +External symmetry: 2, optical isomers: 1 + +Geometry: +Li 1.59909821 -0.47037659 -0.00013831 +N -0.00000054 0.22511536 0.00012908 +Li -1.59909955 -0.47036976 -0.00013831 +H 0.00001630 1.24653648 -0.00066453 +""", +) + +entry( + index = 62, + label = "[Li]N[[Li]][Li]", + molecule = +""" +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 Li u0 p0 c0 {1,S} +3 Li u0 p0 c0 {1,S} +4 Li u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.81383,0.0156267,1.58498e-05,-1.09407e-07,1.10781e-10,33331.5,5.22518], Tmin=(10,'K'), Tmax=(422.639,'K')), + NASAPolynomial(coeffs=[6.00268,0.008477,-6.92386e-06,2.46572e-09,-3.19204e-13,33025.4,-4.88304], Tmin=(422.639,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (277.13,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (83.1447,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'Li-N': 3} + +External symmetry: 6, optical isomers: 1 + +Geometry: +Li 1.24388269 1.20065683 -0.00020422 +N 0.00046802 -0.00069642 0.00011736 +Li -1.66153404 0.47568780 -0.00020573 +Li 0.41938166 -1.67812095 -0.00020233 +""", +) + +entry( + index = 63, + label = "[Li]S[Li]", + molecule = +""" +1 S u0 p2 c0 {2,S} {3,S} +2 Li u0 p0 c0 {1,S} +3 Li u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.86856,0.0141853,-3.65516e-05,5.18374e-08,-2.9536e-11,-4035.21,7.2714], Tmin=(10,'K'), Tmax=(428.812,'K')), + NASAPolynomial(coeffs=[4.86051,0.00493221,-4.18398e-06,1.51581e-09,-1.98111e-13,-4120.28,3.32573], Tmin=(428.812,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-33.5416,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (58.2013,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'Li-S': 2} + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li 1.96885897 0.00000000 0.49067031 +S 0.00000000 0.00000000 -0.17847632 +Li -1.96885897 0.00000000 0.49067031 +""", +) + +entry( + index = 64, + label = "[Li][N][Li]", + molecule = +""" +multiplicity 2 +1 N u1 p1 c0 {2,S} {3,S} +2 Li u0 p0 c0 {1,S} +3 Li u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.38986,0.0122067,-3.72193e-05,7.43691e-08,-6.12596e-11,47306.7,5.60971], Tmin=(10,'K'), Tmax=(297.569,'K')), + NASAPolynomial(coeffs=[3.86841,0.0057739,-4.79238e-06,1.72024e-09,-2.23936e-13,47278.3,3.88106], Tmin=(297.569,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (393.338,'kJ/mol'), + Cp0 = (29.1007,'J/(mol*K)'), + CpInf = (54.0441,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'Li-N': 2} + +External symmetry: 2, optical isomers: 1 + +Geometry: +Li 0.00000000 -0.00020175 1.75971927 +N 0.00000000 0.00017294 -0.00000022 +Li 0.00000000 -0.00020176 -1.75971876 +""", +) + +entry( + index = 65, + label = "[Lip]", + molecule = +""" +1 Li u0 p0 c+1 +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.5,1.99051e-15,-1.1909e-17,2.10806e-20,-1.11018e-23,63352,1.74004], Tmin=(10,'K'), Tmax=(794.005,'K')), + NASAPolynomial(coeffs=[2.5,1.52667e-14,-1.58445e-17,6.63089e-21,-9.62112e-25,63352,1.74004], Tmin=(794.005,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (526.738,'kJ/mol'), + Cp0 = (20.7862,'J/(mol*K)'), + CpInf = (20.7862,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +External symmetry: 1, optical isomers: 1 + +Geometry: +Li 0.00000000 0.00000000 0.00000000 +""", +) + +entry( + index = 66, + label = "[Li]O[CH]OC", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,S} {5,S} +3 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +4 C u1 p0 c0 {1,S} {2,S} {9,S} +5 Li u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.63714,0.0350916,-7.124e-05,1.35265e-07,-1.01916e-10,-32694.7,10.5138], Tmin=(10,'K'), Tmax=(443.395,'K')), + NASAPolynomial(coeffs=[3.22395,0.0290546,-1.77838e-05,5.22363e-09,-5.91509e-13,-32562.1,13.2535], Tmin=(443.395,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-271.849,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (203.705,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-O': 3, 'C-H': 4, 'Li-O': 1} +1D rotors: +* Invalidated! pivots: [3, 5], dihedral: [2, 3, 5, 6], invalidation reason: Bond ([[1, 5]]) broke during the scan.Bond ([[1, 2]]) broke during the scan.Bond ([[1, 3]]) broke during the scan.Bond ([[3, 5]]) broke during the scan.Significant difference observed between consecutive conformersCould not read energies +pivots: [5, 6], dihedral: [3, 5, 6, 7], rotor symmetry: 3, max scan energy: 4.16 kJ/mol +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 5], invalidation reason: Significant difference observed between consecutive conformersCould not read energies + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li -1.03857386 -1.50184097 0.00809784 +O -1.73352647 0.13140005 -0.06318938 +C -0.56669713 0.66784891 -0.07587473 +H -0.33829942 1.54358645 0.55714264 +O 0.46040589 -0.37188841 0.15429302 +C 1.77670709 0.06072398 -0.07599580 +H 2.45412720 -0.76467364 0.14510036 +H 2.02652553 0.90251337 0.57904743 +H 1.90985604 0.37589994 -1.11558237 +""", +) + +entry( + index = 67, + label = "[Li]OCCC[CH2]", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {4,S} {6,S} +2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S} +5 C u1 p0 c0 {3,S} {13,S} {14,S} +6 Li u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.35709,0.070894,-0.000283588,7.45283e-07,-6.70718e-10,-10748.6,14.3032], Tmin=(10,'K'), Tmax=(387.288,'K')), + NASAPolynomial(coeffs=[0.931357,0.0507798,-3.07456e-05,8.91367e-09,-9.95967e-13,-10221.9,28.0782], Tmin=(387.288,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-89.3964,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (320.107,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'Li-O': 1, 'C-H': 8, 'C-C': 3, 'C-O': 1} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 2, max scan energy: 0.01 kJ/mol (set as a FreeRotor) +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 22.89 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +D 12 5 6 7 F +* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason: Another conformer for [Li]OCCC[CH2] exists which is 13.51 kJ/mol lower.Another conformer for [Li]OCCC[CH2] exists which is 13.51 kJ/mol lower. But unable to propose troubleshooting methods. +pivots: [5, 6], dihedral: [4, 5, 6, 7], rotor symmetry: 2, max scan energy: 1.43 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li 2.65156680 -1.70789057 0.30718437 +O 1.83310321 -0.36794508 0.02854412 +C 1.16086153 0.80508387 -0.19358600 +C -0.28166293 0.77258504 0.31360080 +C -1.13869218 -0.27090054 -0.39648057 +C -2.50642918 -0.41383081 0.15735993 +H -3.31337560 -0.82997659 -0.43238641 +H 1.13386102 1.05295006 -1.27218772 +H 1.66639133 1.65735811 0.29426923 +H -0.73412464 1.76361142 0.19363369 +H -0.26454616 0.55606672 1.38839070 +H -1.19039080 -0.03881783 -1.46757237 +H -0.60407635 -1.23258534 -0.34162721 +H -2.70330945 -0.20459326 1.20218938 +""", +) + +entry( + index = 68, + label = "[Li]S", + molecule = +""" +1 S u0 p2 c0 {2,S} {3,S} +2 Li u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.96923,0.0019845,1.99192e-05,-5.32821e-08,3.90783e-11,-5024.44,5.08461], Tmin=(10,'K'), Tmax=(504.914,'K')), + NASAPolynomial(coeffs=[4.66999,0.00286084,-1.78023e-06,5.82381e-10,-7.59105e-14,-5177.14,1.37135], Tmin=(504.914,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-41.7832,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (58.2013,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'Li-S': 1, 'H-S': 1} + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li 1.84021343 -0.04837003 0.00000000 +S -0.30984691 0.08578287 0.00000000 +H -0.56302646 -1.22984230 0.00000000 +""", +) + +entry( + index = 69, + label = "[Li]O[C]1CCCC1", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {6,S} {7,S} +2 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {6,S} {12,S} {13,S} +5 C u0 p0 c0 {3,S} {6,S} {14,S} {15,S} +6 C u1 p0 c0 {1,S} {4,S} {5,S} +7 Li u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.93752,0.0286225,3.48577e-05,-5.50632e-08,1.99394e-11,-13557,11.7049], Tmin=(10,'K'), Tmax=(1026.69,'K')), + NASAPolynomial(coeffs=[6.51702,0.0432667,-2.2616e-05,5.68358e-09,-5.57074e-13,-15388.1,-7.14593], Tmin=(1026.69,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-112.619,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (357.522,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 5, 'Li-O': 1, 'C-H': 8, 'C-O': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li -3.54158338 0.00311757 0.17095482 +O -1.94125323 0.01045503 -0.01348004 +C -0.63838963 0.01973540 -0.18280423 +C 0.20293966 1.22593114 0.10887890 +C 1.62262727 0.73264867 -0.17533463 +C 1.59216849 -0.74252280 0.25122025 +C 0.18831035 -1.23673134 -0.13059194 +H -0.07732366 2.09640786 -0.49439304 +H 0.10177795 1.53586568 1.16626735 +H 2.39486644 1.30348604 0.34479756 +H 1.82682018 0.80494636 -1.24781219 +H 1.71618179 -0.80378973 1.33675718 +H 2.39798069 -1.32747238 -0.19740416 +H -0.21404360 -1.94764786 0.60512411 +H 0.19696832 -1.76962200 -1.09263082 +""", +) + +entry( + index = 70, + label = "[Li]O[C]1CCC1", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {5,S} {6,S} +2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +5 C u1 p0 c0 {1,S} {3,S} {4,S} +6 Li u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.93888,0.0233308,2.54736e-05,-4.24544e-08,1.57e-11,-1104.3,10.353], Tmin=(10,'K'), Tmax=(1015.42,'K')), + NASAPolynomial(coeffs=[6.28302,0.0333074,-1.76429e-05,4.48549e-09,-4.441e-13,-2570.74,-5.86875], Tmin=(1015.42,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-9.104,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (282.692,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 4, 'Li-O': 1, 'C-H': 6, 'C-O': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Could not read energies + + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li -3.25237932 -0.00058684 0.16210418 +O -1.65036734 0.00124157 -0.03926158 +C -0.36231899 0.00039519 -0.25332717 +C 0.63346917 1.09701247 0.04241226 +C 1.72714666 -0.00124672 0.01941377 +C 0.63180377 -1.09780903 0.04208321 +H 0.73454791 1.91820676 -0.67498982 +H 0.50017518 1.53917793 1.04310533 +H 2.30237676 -0.00157985 -0.90648270 +H 2.41816730 -0.00196854 0.86227331 +H 0.49785262 -1.54001513 1.04268678 +H 0.73164766 -1.91902109 -0.67549181 +""", +) + +entry( + index = 71, + label = "[Li]N[C]1CCC1", + molecule = +""" +multiplicity 2 +1 N u0 p1 c0 {5,S} {6,S} {13,S} +2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +5 C u1 p0 c0 {1,S} {3,S} {4,S} +6 Li u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.83964,0.0229529,4.34231e-05,-7.20658e-08,2.98999e-11,27958,11.1235], Tmin=(10,'K'), Tmax=(854.242,'K')), + NASAPolynomial(coeffs=[3.66685,0.0426371,-2.42848e-05,6.64068e-09,-7.03955e-13,27298.8,7.89894], Tmin=(854.242,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (232.487,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (307.635,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 4, 'Li-N': 1, 'C-H': 6, 'H-N': 1, 'C-N': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Another conformer for [Li]N[C]1CCC1 exists which is 2.19 kJ/mol lower.Another conformer for [Li]N[C]1CCC1 exists which is 2.19 kJ/mol lower. But unable to propose troubleshooting methods. + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li 2.12137304 -1.20878198 0.39538403 +N 1.73816105 0.46469490 -0.06760718 +C 0.41006639 0.26847778 -0.26987465 +C -0.81764282 1.04886068 0.13975562 +C -1.61508070 -0.27261533 0.01699972 +C -0.28777320 -1.06173673 -0.09237307 +H 1.99100428 1.44023735 -0.10077547 +H -0.77371387 1.41925941 1.17731508 +H -1.13934712 1.87780024 -0.49781578 +H -2.25117726 -0.52985237 0.86398655 +H -2.20621556 -0.33216598 -0.89626521 +H -0.06166060 -1.58574625 0.87540783 +H -0.22177374 -1.81252198 -0.89103837 +""", +) + +entry( + index = 72, + label = "[Li]N[C]1CC1", + molecule = +""" +multiplicity 2 +1 N u0 p1 c0 {4,S} {5,S} {10,S} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +4 C u1 p0 c0 {1,S} {2,S} {3,S} +5 Li u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.91514,0.00507845,0.00011502,-2.25656e-07,1.34999e-10,34629.6,10.4845], Tmin=(10,'K'), Tmax=(544.769,'K')), + NASAPolynomial(coeffs=[2.11505,0.0369648,-2.41827e-05,7.60098e-09,-9.14215e-13,34548.7,15.533], Tmin=(544.769,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (287.894,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (232.805,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 3, 'Li-N': 1, 'C-H': 4, 'H-N': 1, 'C-N': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Significant difference observed between consecutive conformersBond ([[3, 5]]) broke during the scan.Significant difference observed between consecutive conformersThe rotor scan has a barrier of 149.32 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li 1.44127103 -1.34532895 0.04945053 +N 1.41392218 0.42178528 -0.11829191 +C 0.16564039 0.24093601 0.40854955 +C -1.16129392 0.64999160 -0.05786186 +C -0.79415443 -0.83596650 -0.07951571 +H 1.68844980 1.39187552 -0.11297016 +H -1.91348796 0.96332389 0.65791161 +H -1.24350692 1.12656757 -1.03269162 +H -1.31329625 -1.48441404 0.62025372 +H -0.69867618 -1.25380598 -1.08665912 +""", +) + +entry( + index = 73, + label = "[Li]O[C]1OC[F]C[F]O1", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {7,S} {9,S} +2 C u0 p0 c0 {1,S} {5,S} {8,S} {10,S} +3 C u1 p0 c0 {4,S} {5,S} {6,S} +4 O u0 p2 c0 {1,S} {3,S} +5 O u0 p2 c0 {2,S} {3,S} +6 O u0 p2 c0 {3,S} {11,S} +7 F u0 p3 c0 {1,S} +8 F u0 p3 c0 {2,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 Li u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.62801,0.034916,3.70735e-05,-1.12874e-07,6.72118e-11,-106338,13.6645], Tmin=(10,'K'), Tmax=(650.486,'K')), + NASAPolynomial(coeffs=[6.95108,0.0383496,-2.58832e-05,8.05619e-09,-9.4442e-13,-107275,-4.81986], Tmin=(650.486,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-884.191,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (257.749,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-O': 5, 'Li-O': 1, 'C-F': 2, 'C-H': 2, 'C-C': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Bond ([[1, 2]]) broke during the scan.Bond ([[3, 4]]) broke during the scan. + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li 2.31216787 -1.02869677 -0.26921855 +O 2.21551058 0.71788977 0.18177824 +C 1.02915949 0.80141297 -0.19921834 +O 0.54943282 -0.56168751 -0.86406925 +C -0.66106558 -0.88728198 -0.34335072 +F -0.50714801 -1.90574727 0.59952950 +C -1.13168119 0.37555729 0.38806052 +F -1.88199254 1.12964501 -0.48825733 +O 0.01657502 1.01726482 0.75460292 +H -1.35910508 -1.25095412 -1.09810642 +H -1.74049887 0.17685648 1.26948942 +""", +) + +entry( + index = 74, + label = "[Li]O[C]1OC=CO1", + molecule = +""" +multiplicity 2 +1 C u1 p0 c0 {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,D} {4,S} {7,S} +3 C u0 p0 c0 {2,D} {5,S} {8,S} +4 O u0 p2 c0 {1,S} {2,S} +5 O u0 p2 c0 {1,S} {3,S} +6 O u0 p2 c0 {1,S} {9,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 Li u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.86412,0.00832872,0.000129066,-2.8319e-07,1.81422e-10,-37308.3,11.9635], Tmin=(10,'K'), Tmax=(537.332,'K')), + NASAPolynomial(coeffs=[4.30212,0.0341831,-2.43855e-05,8.0357e-09,-9.91309e-13,-37775.6,6.2114], Tmin=(537.332,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-310.245,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (207.862,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-O': 5, 'Li-O': 1, 'C-H': 2, 'C=C': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Bond ([[1, 2]]) broke during the scan.Bond ([[3, 7]]) broke during the scan.Bond ([[1, 4]]) broke during the scan. + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li 1.76319420 -1.27108521 0.59906957 +O 1.80575033 0.43882088 0.09017800 +C 0.65821270 0.35580430 -0.42501099 +O 0.05574337 -1.05778288 -0.22838511 +C -1.27321942 -0.83852019 0.02378339 +C -1.51157289 0.45695000 0.16269662 +O -0.37912860 1.20170468 0.04002300 +H -1.94223832 -1.68198988 0.06175783 +H -2.43518699 0.97874604 0.34905300 +""", +) + +entry( + index = 75, + label = "[Li]O[C]1OCC[C]O1", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {8,S} +2 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u1 p0 c0 {5,S} {6,S} {7,S} +5 O u0 p2 c0 {1,S} {4,S} +6 O u0 p2 c0 {2,S} {4,S} +7 O u0 p2 c0 {4,S} {14,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 Li u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.65683,0.029923,7.07203e-05,-1.6132e-07,9.43272e-11,-56409.8,12.7593], Tmin=(10,'K'), Tmax=(591.212,'K')), + NASAPolynomial(coeffs=[3.28389,0.05154,-3.25697e-05,9.77914e-09,-1.12351e-12,-56699.4,11.5404], Tmin=(591.212,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-469.068,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (328.422,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-O': 5, 'Li-O': 1, 'C-H': 6, 'C-C': 2} +1D rotors: +pivots: [6, 7], dihedral: [5, 6, 7, 12], rotor symmetry: 3, max scan energy: 12.02 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +B 3 4 F +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Significant difference observed between consecutive conformersCould not read energies + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li 2.50584525 -0.78828294 -0.69813951 +O 2.12471544 0.86363316 -0.13337501 +C 1.05088170 0.45406358 0.39004837 +O 0.84507869 -1.05615155 0.12271651 +C -0.54104844 -1.27298426 -0.00465370 +C -1.16506117 0.07652894 0.37678146 +C -2.45642688 0.40047580 -0.33113096 +O -0.16122353 1.00144264 0.00526627 +H -0.86531864 -2.08034078 0.65665746 +H -0.79365219 -1.53520834 -1.03903616 +H -1.30273048 0.11634088 1.46483211 +H -3.22015929 -0.34013831 -0.08368654 +H -2.82208171 1.38216801 -0.02999007 +H -2.30794536 0.40301579 -1.41250983 +""", +) + +entry( + index = 76, + label = "[Li]O[C]1OCC[F]O1", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {5,S} {7,S} {10,S} +3 C u1 p0 c0 {4,S} {5,S} {6,S} +4 O u0 p2 c0 {1,S} {3,S} +5 O u0 p2 c0 {2,S} {3,S} +6 O u0 p2 c0 {3,S} {11,S} +7 F u0 p3 c0 {2,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 Li u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.60004,0.037174,6.60137e-06,-5.08416e-08,2.99966e-11,-80409.7,13.1049], Tmin=(10,'K'), Tmax=(714.515,'K')), + NASAPolynomial(coeffs=[6.65142,0.0355835,-2.25818e-05,6.73166e-09,-7.64695e-13,-81241.2,-3.35774], Tmin=(714.515,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-668.604,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (257.749,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-O': 5, 'Li-O': 1, 'C-F': 1, 'C-H': 3, 'C-C': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Bond ([[6, 7]]) broke during the scan.Significant difference observed between consecutive conformersCould not read energies + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li -1.26224708 -1.74287019 -0.07749486 +O -2.24705125 -0.08783972 0.38609544 +C -1.32986025 0.51755803 -0.11841207 +O -0.39508197 1.18419749 0.52800235 +C 0.85397382 1.17718982 -0.17643787 +C 1.21291489 -0.29623927 -0.42241167 +F 1.73938621 -0.78715959 0.80616903 +O 0.14279799 -0.98020880 -0.78054098 +H 0.74784282 1.70140718 -1.12836553 +H 1.57015796 1.68280861 0.46530985 +H 2.05229511 -0.37202505 -1.12911706 +""", +) + +entry( + index = 77, + label = "[Li]OC[=O]O[Li]", + molecule = +""" +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 Li u0 p0 c0 {1,S} +6 Li u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.87546,0.00795604,9.20845e-05,-2.28033e-07,1.58705e-10,-100788,8.62073], Tmin=(10,'K'), Tmax=(512.617,'K')), + NASAPolynomial(coeffs=[5.46075,0.0201463,-1.54536e-05,5.28734e-09,-6.65984e-13,-101274,-1.11556], Tmin=(512.617,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-838.036,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (133.032,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'Li-O': 2, 'C-O': 2, 'C=O': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Bond ([[1, 4]]) broke during the scan.Bond ([[1, 2]]) broke during the scan.The rotor scan has a barrier of 620.98 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) +* Invalidated! pivots: [3, 5], dihedral: [2, 3, 5, 6], invalidation reason: Bond ([[4, 6]]) broke during the scan.Bond ([[5, 6]]) broke during the scan.The rotor scan has a barrier of 448.06 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) + + +External symmetry: 2, optical isomers: 1 + +Geometry: +Li 1.81473397 -0.88083680 0.00000911 +O 1.12989196 0.79976099 -0.00000834 +C 0.00001455 0.23703003 0.00000114 +O -0.00004293 -1.11668336 -0.00000212 +O -1.12980128 0.79987765 0.00000519 +Li -1.81478521 -0.88069470 -0.00002494 +""", +) + +entry( + index = 78, + label = "[Li]OC[=O]OC=[CH]", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {6,D} +2 C u0 p0 c0 {3,S} {5,D} {7,S} +3 O u0 p2 c0 {1,S} {2,S} +4 O u0 p2 c0 {1,S} {8,S} +5 C u1 p0 c0 {2,D} {9,S} +6 O u0 p2 c0 {1,D} +7 H u0 p0 c0 {2,S} +8 Li u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.76778,0.0163747,0.000145267,-4.11589e-07,3.24143e-10,-44555.7,11.4265], Tmin=(10,'K'), Tmax=(454.542,'K')), + NASAPolynomial(coeffs=[5.99901,0.0321835,-2.3868e-05,8.0277e-09,-1.00158e-12,-45124.7,-1.60632], Tmin=(454.542,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-370.482,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (199.547,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-O': 3, 'Li-O': 1, 'C-H': 2, 'C=O': 1, 'C=C': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Bond ([[1, 4]]) broke during the scan.Bond ([[1, 2]]) broke during the scan.Bond ([[3, 5]]) broke during the scan.The rotor scan has a barrier of 814.73 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) +pivots: [3, 5], dihedral: [2, 3, 5, 6], rotor symmetry: 2, max scan energy: 38.87 kJ/mol +pivots: [5, 6], dihedral: [3, 5, 6, 7], rotor symmetry: 1, max scan energy: 18.58 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li 2.76469604 -0.59357089 0.00002368 +O 1.71366737 0.94278211 -0.00004256 +C 0.78494466 0.10756293 -0.00000577 +O 0.96874932 -1.13735830 0.00001336 +O -0.46960100 0.61863383 0.00003236 +C -1.52489604 -0.25973243 0.00007217 +C -2.76251998 0.15189037 0.00012965 +H -1.24193576 -1.31007574 0.00005316 +H -3.73574306 -0.30704369 0.00016804 +""", +) + +entry( + index = 79, + label = "[Li]OC[C][CH2]", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u1 p0 c0 {1,S} {9,S} {10,S} +4 O u0 p2 c0 {1,S} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 Li u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.72382,0.0311581,-1.29153e-05,-7.09056e-10,1.27325e-12,-9408.72,12.8436], Tmin=(10,'K'), Tmax=(1261.68,'K')), + NASAPolynomial(coeffs=[8.78445,0.0221228,-1.05061e-05,2.42097e-09,-2.19415e-13,-11243.5,-14.958], Tmin=(1261.68,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-78.236,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (245.277,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'Li-O': 1, 'C-H': 6, 'C-C': 2, 'C-O': 1} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 0.03 kJ/mol (set as a FreeRotor) +pivots: [3, 4], dihedral: [2, 3, 4, 7], rotor symmetry: 3, max scan energy: 15.25 kJ/mol +pivots: [3, 5], dihedral: [2, 3, 5, 10], rotor symmetry: 1, max scan energy: 3.55 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +D 6 2 3 5 F +D 3 5 10 11 F + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li -2.68901305 -0.15270806 0.35428863 +O -1.15392112 -0.02771453 -0.05939556 +C 0.18223127 0.06366786 -0.34924854 +C 0.94812163 -1.16950408 0.15648782 +C 0.79801589 1.32005926 0.17293184 +H 0.33023049 0.07676425 -1.45333387 +H 0.52608004 -2.07056494 -0.29381004 +H 0.84799161 -1.24413110 1.24217681 +H 2.01157315 -1.12002543 -0.09329970 +H 0.15900161 2.13154310 0.49653513 +H 1.86671261 1.49106420 0.10401218 +""", +) + +entry( + index = 80, + label = "[Li]OC=[CH]", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,D} {5,S} +3 C u1 p0 c0 {2,D} {6,S} +4 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.93579,0.00411611,6.92523e-05,-1.56657e-07,1.05839e-10,7403.46,9.37372], Tmin=(10,'K'), Tmax=(498.449,'K')), + NASAPolynomial(coeffs=[3.73565,0.0184865,-1.24049e-05,3.93322e-09,-4.73461e-13,7264.84,8.60934], Tmin=(498.449,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (61.5394,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (133.032,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'Li-O': 1, 'C-H': 2, 'C=C': 1, 'C-O': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Bond ([[1, 4]]) broke during the scan.Bond ([[1, 2]]) broke during the scan.Bond ([[3, 5]]) broke during the scan.The rotor scan has a barrier of 419.79 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li -0.24219556 -1.61565234 0.08711579 +O -1.10762387 0.06731978 -0.05277878 +C 0.04086396 0.59876099 0.03551488 +C 1.19131815 -0.21877609 -0.02333034 +H 0.06777255 1.69047635 0.19514479 +H 2.12271610 0.33940324 -0.12360749 +""", +) + +entry( + index = 81, + label = "O=[C]OC[F]C[F]O[Li]", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {9,S} +3 O u0 p2 c0 {1,S} {5,S} +4 O u0 p2 c0 {2,S} {10,S} +5 C u1 p0 c0 {3,S} {11,D} +6 F u0 p3 c0 {1,S} +7 F u0 p3 c0 {2,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 Li u0 p0 c0 {4,S} +11 O u0 p2 c0 {5,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.43712,0.0484992,4.0178e-05,-2.50676e-07,2.40768e-10,-105869,14.0789], Tmin=(10,'K'), Tmax=(424.323,'K')), + NASAPolynomial(coeffs=[7.05273,0.0414265,-3.03037e-05,1.0078e-08,-1.24736e-12,-106419,-3.13012], Tmin=(424.323,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-880.259,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (253.591,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'Li-O': 1, 'C-O': 3, 'C-F': 2, 'C-H': 2, 'C=O': 1, 'C-C': 1} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 40.00 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +A 4 6 9 F +A 9 6 11 F +D 2 3 4 10 F +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: rotor scan switching back and forth between conformers or trying to switch ot a non-isomorphic conformer invalidating rotorAnother conformer for O=[C]OC[F]C[F]O[Li] exists which is 0.95 kJ/mol lower. But unable to propose troubleshooting methods. +* Invalidated! pivots: [4, 6], dihedral: [3, 4, 6, 7], invalidation reason: rotor scan switching back and forth between conformers or trying to switch ot a non-isomorphic conformer invalidating rotorAnother conformer for O=[C]OC[F]C[F]O[Li] exists which is 6.23 kJ/mol lower. But unable to propose troubleshooting methods. +* Invalidated! pivots: [6, 8], dihedral: [4, 6, 8, 9], invalidation reason: Bond ([[6, 7]]) broke during the scan.Bond ([[7, 9]]) broke during the scan.The rotor scan has a barrier of 338.03 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) + + +External symmetry: 1, optical isomers: 2 + +Geometry: +O -2.99310378 -0.71966885 0.22853163 +C -2.09512330 -0.11621907 -0.22641717 +O -0.84243667 -0.08977065 0.22790846 +C 0.07536812 0.70970669 -0.48863120 +F 0.13412276 1.93202869 0.09547586 +C 1.43165396 0.00336365 -0.47769869 +F 1.69560630 -0.10278970 1.11852035 +O 1.44062386 -1.18400191 -0.92587638 +Li 1.42014704 -1.87402022 0.74750256 +H -0.26847864 0.83206969 -1.51911196 +H 2.24595251 0.69691541 -0.73199850 +""", +) + +entry( + index = 82, + label = "O=[C]OC[F]C=O", + molecule = +""" +multiplicity 2 +1 F u0 p3 c0 {5,S} +2 O u0 p2 c0 {5,S} {7,S} +3 O u0 p2 c0 {6,D} +4 O u0 p2 c0 {7,D} +5 C u0 p0 c0 {1,S} {2,S} {6,S} {8,S} +6 C u0 p0 c0 {3,D} {5,S} {9,S} +7 C u1 p0 c0 {2,S} {4,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.57376,0.0446862,-0.000101648,2.17166e-07,-1.95627e-10,-56377.8,13.387], Tmin=(10,'K'), Tmax=(341.243,'K')), + NASAPolynomial(coeffs=[3.9893,0.0332948,-2.29127e-05,7.35019e-09,-8.89353e-13,-56368.2,12.3853], Tmin=(341.243,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-468.749,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (207.862,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-O': 2, 'C-F': 1, 'C-H': 2, 'C=O': 2, 'C-C': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: rotor scan switching back and forth between conformers or trying to switch ot a non-isomorphic conformer invalidating rotorAnother conformer for O=[C]OC[F]C=O exists which is 1.11 kJ/mol lower. But unable to propose troubleshooting methods. +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: rotor scan switching back and forth between conformers or trying to switch ot a non-isomorphic conformer invalidating rotorAnother conformer for O=[C]OC[F]C=O exists which is 4.77 kJ/mol lower. But unable to propose troubleshooting methods. +* Invalidated! pivots: [4, 6], dihedral: [3, 4, 6, 7], invalidation reason: rotor scan switching back and forth between conformers or trying to switch ot a non-isomorphic conformer invalidating rotorAnother conformer for O=[C]OC[F]C=O exists which is 1.15 kJ/mol lower. But unable to propose troubleshooting methods. + + +External symmetry: 1, optical isomers: 2 + +Geometry: +O -2.51938227 -0.26276432 -0.22829091 +C -1.36410872 -0.09165462 -0.28174873 +O -0.59173754 0.41245191 0.70696659 +C 0.75906594 0.55479786 0.41185809 +F 0.95482175 1.58832360 -0.45849137 +C 1.40541545 -0.70008427 -0.18593122 +O 0.98233421 -1.79957166 -0.00322524 +H 1.24259359 0.80763160 1.35956411 +H 2.32059986 -0.49259309 -0.77147514 +""", +) + +entry( + index = 83, + label = "O=[C]OC[F]CO[Li]", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 O u0 p2 c0 {1,S} {5,S} +4 O u0 p2 c0 {2,S} {10,S} +5 C u1 p0 c0 {3,S} {11,D} +6 F u0 p3 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 Li u0 p0 c0 {4,S} +11 O u0 p2 c0 {5,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.43415,0.0523497,-5.48659e-05,3.27426e-08,-8.56065e-12,-71983.2,15.299], Tmin=(10,'K'), Tmax=(832.286,'K')), + NASAPolynomial(coeffs=[7.15891,0.0344484,-2.26032e-05,6.90001e-09,-7.98157e-13,-72603.2,-1.98707], Tmin=(832.286,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-598.552,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (245.277,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'Li-O': 1, 'C-O': 3, 'C-F': 1, 'C-H': 3, 'C=O': 1, 'C-C': 1} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 37.64 kJ/mol +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 15.58 kJ/mol +* Invalidated! pivots: [4, 6], dihedral: [3, 4, 6, 7], invalidation reason: Another conformer for O=[C]OC[F]CO[Li] exists which is 5.71 kJ/mol lower.Another conformer for O=[C]OC[F]CO[Li] exists which is 5.71 kJ/mol lower. But unable to propose troubleshooting methods. +pivots: [6, 7], dihedral: [4, 6, 7, 8], rotor symmetry: 1, max scan energy: 0.46 kJ/mol (set as a FreeRotor) +Troubleshot with the following constraints and 8.0 degrees resolution: +D 4 4 6 7 F + + +External symmetry: 1, optical isomers: 2 + +Geometry: +O -3.23704678 -0.21207904 -0.10502209 +C -2.11631669 0.02699007 -0.36886036 +O -1.03643868 -0.32249573 0.31941470 +C 0.20970479 0.13456277 -0.18735740 +F 0.39699555 1.40834239 0.28196237 +C 1.30424316 -0.79025266 0.30785232 +O 2.51792238 -0.40051445 -0.15820543 +Li 3.89798045 0.33168164 -0.53701179 +H 0.16826893 0.19368225 -1.27770683 +H 1.01699678 -1.80448750 -0.02099078 +H 1.23844457 -0.78997447 1.41025220 +""", +) + +entry( + index = 84, + label = "O=[C]OCC[C]O[Li]", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {7,S} +2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 O u0 p2 c0 {2,S} {6,S} +5 O u0 p2 c0 {1,S} {13,S} +6 C u1 p0 c0 {4,S} {14,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 Li u0 p0 c0 {5,S} +14 O u0 p2 c0 {6,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.43117,0.0521503,-3.48841e-05,1.13712e-08,-1.45731e-12,-50234.5,14.5367], Tmin=(10,'K'), Tmax=(2030.99,'K')), + NASAPolynomial(coeffs=[7.54154,0.0374472,-1.91449e-05,4.60288e-09,-4.27002e-13,-50541.3,-4.85072], Tmin=(2030.99,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-417.739,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (320.107,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'Li-O': 1, 'C-O': 3, 'C-H': 6, 'C=O': 1, 'C-C': 2} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 41.06 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +D 2 3 4 5 F +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: rotor scan switching back and forth between conformers or trying to switch ot a non-isomorphic conformer invalidating rotorAnother conformer for O=[C]OCC[C]O[Li] exists which is 1.89 kJ/mol lower. But unable to propose troubleshooting methods. +* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason: rotor scan switching back and forth between conformers or trying to switch ot a non-isomorphic conformer invalidating rotorAnother conformer for O=[C]OCC[C]O[Li] exists which is 40.40 kJ/mol lower. But unable to propose troubleshooting methods. +pivots: [5, 6], dihedral: [4, 5, 6, 12], rotor symmetry: 3, max scan energy: 14.01 kJ/mol +pivots: [5, 7], dihedral: [4, 5, 7, 8], rotor symmetry: 1, max scan energy: 0.10 kJ/mol (set as a FreeRotor) + + +External symmetry: 1, optical isomers: 2 + +Geometry: +O 3.08231176 -0.65658073 -0.22093650 +C 2.01660616 -0.18793578 -0.41746657 +O 1.20060774 0.35407846 0.45798592 +C -0.08069878 0.82073217 -0.02794507 +C -1.22812902 -0.09231429 0.39999715 +C -1.08920371 -1.48511271 -0.20762959 +O -2.39841718 0.51436153 0.03147798 +Li -3.81093204 1.12686913 -0.41624199 +H -0.22076414 1.80997961 0.40641125 +H -0.04519223 0.90003575 -1.11691008 +H -1.15744754 -0.19648590 1.49803670 +H -0.16579115 -1.98246090 0.09934853 +H -1.10681197 -1.42051222 -1.29948114 +H -1.92964695 -2.10395573 0.11149387 +""", +) + +entry( + index = 85, + label = "[Li]OC[=O]OC[CH]C", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {5,S} {7,S} {8,S} +2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 C u1 p0 c0 {1,S} {2,S} {12,S} +4 C u0 p0 c0 {5,S} {6,S} {13,D} +5 O u0 p2 c0 {1,S} {4,S} +6 O u0 p2 c0 {4,S} {14,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 O u0 p2 c0 {4,D} +14 Li u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.06098,0.104104,-0.000477398,1.23891e-06,-1.12361e-09,-69993.7,14.5585], Tmin=(10,'K'), Tmax=(368.952,'K')), + NASAPolynomial(coeffs=[2.36682,0.0533766,-3.43298e-05,1.03807e-08,-1.1959e-12,-69546,22.5885], Tmin=(368.952,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-582.003,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (320.107,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-O': 3, 'Li-O': 1, 'C-H': 6, 'C=O': 1, 'C-C': 2} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Bond ([[1, 4]]) broke during the scan.Bond ([[1, 4]]) broke during the scan. But unable to propose troubleshooting methods. +pivots: [3, 5], dihedral: [2, 3, 5, 6], rotor symmetry: 2, max scan energy: 37.74 kJ/mol +* Invalidated! pivots: [5, 6], dihedral: [3, 5, 6, 7], invalidation reason: Another conformer for [Li]OC[=O]OC[CH]C exists which is 0.79 kJ/mol lower.Another conformer for [Li]OC[=O]OC[CH]C exists which is 0.79 kJ/mol lower. But unable to propose troubleshooting methods. +pivots: [6, 7], dihedral: [5, 6, 7, 8], rotor symmetry: 1, max scan energy: 4.84 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +D 6 7 8 11 F +D 6 7 8 12 F +pivots: [7, 8], dihedral: [6, 7, 8, 12], rotor symmetry: 3, max scan energy: 1.64 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +D 10 6 7 11 F + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li 3.36776216 -0.05170088 -0.33267927 +O 2.06216172 1.13221565 0.22973517 +C 1.31644579 0.13748514 0.05001124 +O 1.75021282 -0.97783374 -0.35624461 +O 0.01605168 0.30086347 0.31133156 +C -0.83859751 -0.84232579 0.09400798 +C -2.23875517 -0.43666512 0.35138104 +C -2.85456477 0.67197314 -0.41689698 +H -0.70163441 -1.17300725 -0.94187998 +H -0.52153794 -1.65621030 0.74674582 +H -2.76078243 -0.86311715 1.19841843 +H -2.61957586 0.59294599 -1.48358423 +H -2.46365620 1.64394015 -0.08912465 +H -3.93872776 0.69498234 -0.30179528 +""", +) + +entry( + index = 86, + label = "[Li]OC[=O]OC[CH]F", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +2 C u1 p0 c0 {1,S} {8,S} {9,S} +3 C u0 p0 c0 {4,S} {5,S} {10,D} +4 O u0 p2 c0 {1,S} {3,S} +5 O u0 p2 c0 {3,S} {11,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 F u0 p3 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 O u0 p2 c0 {3,D} +11 Li u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.67422,0.0374098,0.000300027,-2.18322e-06,4.22361e-09,-88590.9,12.967], Tmin=(10,'K'), Tmax=(191.889,'K')), + NASAPolynomial(coeffs=[5.36581,0.040814,-2.88378e-05,9.43147e-09,-1.15911e-12,-88727,5.74372], Tmin=(191.889,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-736.213,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (249.434,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-O': 3, 'Li-O': 1, 'C-F': 1, 'C-H': 3, 'C=O': 1, 'C-C': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Bond ([[1, 4]]) broke during the scan.Bond ([[1, 4]]) broke during the scan. But unable to propose troubleshooting methods. +pivots: [3, 5], dihedral: [2, 3, 5, 6], rotor symmetry: 2, max scan energy: 38.74 kJ/mol +* Invalidated! pivots: [5, 6], dihedral: [3, 5, 6, 7], invalidation reason: Another conformer for [Li]OC[=O]OC[CH]F exists which is 2.91 kJ/mol lower.Another conformer for [Li]OC[=O]OC[CH]F exists which is 2.91 kJ/mol lower. But unable to propose troubleshooting methods. +pivots: [6, 7], dihedral: [5, 6, 7, 8], rotor symmetry: 1, max scan energy: 23.22 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +D 6 7 8 11 F + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li 3.35504993 -0.25552923 -0.31649259 +O 2.13792843 1.08932795 0.06735005 +C 1.32314720 0.13762230 0.02420812 +O 1.66836611 -1.05515726 -0.20635390 +O 0.03312839 0.43296091 0.23751547 +C -0.88897858 -0.67174031 0.18330279 +C -2.25044346 -0.17913335 0.43973390 +F -2.87448247 0.41672876 -0.58212716 +H -0.83194638 -1.14471118 -0.79884822 +H -0.61471370 -1.41108706 0.93789668 +H -2.62112884 0.12711612 1.41017111 +""", +) + +entry( + index = 87, + label = "[Li]OC[=O]OC[F][CH]F", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +2 C u1 p0 c0 {1,S} {8,S} {9,S} +3 C u0 p0 c0 {4,S} {5,S} {10,D} +4 O u0 p2 c0 {1,S} {3,S} +5 O u0 p2 c0 {3,S} {11,S} +6 F u0 p3 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 F u0 p3 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 O u0 p2 c0 {3,D} +11 Li u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.2531,0.0628784,-6.80592e-05,3.65095e-08,-7.79932e-12,-114295,14.431], Tmin=(10,'K'), Tmax=(1098.34,'K')), + NASAPolynomial(coeffs=[13.9229,0.0240204,-1.49906e-05,4.29795e-09,-4.67425e-13,-116639,-38.0453], Tmin=(1098.34,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-950.378,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (245.277,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-O': 3, 'Li-O': 1, 'C-F': 2, 'C-H': 2, 'C=O': 1, 'C-C': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Bond ([[1, 4]]) broke during the scan.Bond ([[1, 2]]) broke during the scan.The rotor scan has a barrier of 259.03 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) +pivots: [3, 5], dihedral: [2, 3, 5, 6], rotor symmetry: 2, max scan energy: 38.44 kJ/mol +pivots: [5, 6], dihedral: [3, 5, 6, 7], rotor symmetry: 1, max scan energy: 46.08 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +D 5 6 8 9 F +D 2 3 5 6 F +pivots: [6, 8], dihedral: [5, 6, 8, 9], rotor symmetry: 1, max scan energy: 16.30 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +D 6 8 9 11 F + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li 3.48184602 -0.45700838 -0.52227333 +O 2.49702983 0.88193925 0.33365600 +C 1.53841181 0.18482332 -0.05330402 +O 1.65934830 -0.86239279 -0.73414595 +O 0.30022427 0.62922664 0.29790176 +C -0.78304843 -0.17864630 -0.01497737 +F -0.93912167 -1.11725114 1.00030753 +C -1.97041382 0.69833868 -0.08672025 +F -3.06724771 0.13766758 -0.59152298 +H -0.62011013 -0.74757550 -0.93125431 +H -2.13941340 1.53321874 0.58108428 +""", +) + +entry( + index = 88, + label = "[Li]OC[=O]OC[F][CH2]", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +2 C u1 p0 c0 {1,S} {8,S} {9,S} +3 C u0 p0 c0 {4,S} {5,S} {10,D} +4 O u0 p2 c0 {1,S} {3,S} +5 O u0 p2 c0 {3,S} {11,S} +6 F u0 p3 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 O u0 p2 c0 {3,D} +11 Li u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.69471,0.0493902,-4.12142e-05,1.66166e-08,-2.64056e-12,-92020.1,12.6737], Tmin=(10,'K'), Tmax=(1446.52,'K')), + NASAPolynomial(coeffs=[13.7451,0.0215983,-1.23948e-05,3.33442e-09,-3.45013e-13,-94927.7,-39.5238], Tmin=(1446.52,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-765.094,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (245.277,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-O': 3, 'Li-O': 1, 'C-F': 1, 'C-H': 3, 'C=O': 1, 'C-C': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Bond ([[1, 4]]) broke during the scan.Bond ([[1, 2]]) broke during the scan.Bond ([[3, 5]]) broke during the scan.The rotor scan has a barrier of 819.56 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) +pivots: [3, 5], dihedral: [2, 3, 5, 6], rotor symmetry: 2, max scan energy: 37.98 kJ/mol +pivots: [5, 6], dihedral: [3, 5, 6, 7], rotor symmetry: 1, max scan energy: 46.10 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +D 5 6 8 11 F +D 2 3 5 6 F +pivots: [6, 8], dihedral: [5, 6, 8, 10], rotor symmetry: 2, max scan energy: 3.52 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li 3.07856075 -0.53733692 -0.21873064 +O 2.04604248 0.86836532 0.43710318 +C 1.11485782 0.17345570 -0.02087426 +O 1.28859393 -0.91366272 -0.62705373 +O -0.13744343 0.66464504 0.15854292 +C -1.20955356 -0.13424772 -0.23238189 +F -1.48172392 -1.02673660 0.80554728 +C -2.38595243 0.72530372 -0.46101901 +H -0.93715876 -0.75329274 -1.08834681 +H -3.25941973 0.30781083 -0.93997557 +H -2.42312586 1.70946803 -0.01708330 +""", +) + +entry( + index = 89, + label = "[Li]OC[CH]C", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u1 p0 c0 {1,S} {2,S} {10,S} +4 O u0 p2 c0 {1,S} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 Li u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.51693,0.0537477,-0.000228072,6.03114e-07,-5.38826e-10,-8438.35,12.9396], Tmin=(10,'K'), Tmax=(392.076,'K')), + NASAPolynomial(coeffs=[1.33208,0.0380321,-2.25456e-05,6.4118e-09,-7.04574e-13,-7974.9,25.1598], Tmin=(392.076,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-70.1823,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (249.434,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'Li-O': 1, 'C-H': 6, 'C-C': 2, 'C-O': 1} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 0.02 kJ/mol (set as a FreeRotor) +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: Another conformer for [Li]OC[CH]C exists which is 1.20 kJ/mol lower.Another conformer for [Li]OC[CH]C exists which is 1.20 kJ/mol lower. But unable to propose troubleshooting methods. +pivots: [4, 5], dihedral: [3, 4, 5, 9], rotor symmetry: 3, max scan energy: 1.97 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li 2.39006454 -1.33050105 -0.15575866 +O 1.32880536 -0.15135161 0.00045963 +C 0.45686668 0.89779023 0.10918325 +C -0.96977347 0.56915265 -0.20316831 +C -1.53881871 -0.77536957 0.06051417 +H 0.48119110 1.32217805 1.14009339 +H 0.75337710 1.74472652 -0.53858346 +H -1.64983915 1.40382803 -0.34923198 +H -1.72447140 -0.94140550 1.13397517 +H -2.49053694 -0.92287189 -0.45418361 +H -0.84364137 -1.55667412 -0.25561951 +""", +) + +entry( + index = 90, + label = "[Li]OC[CH]F", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u1 p0 c0 {1,S} {6,S} {7,S} +3 O u0 p2 c0 {1,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 F u0 p3 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 Li u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.80494,0.0162487,4.36269e-05,-1.11702e-07,7.93727e-11,-30006.3,10.4182], Tmin=(10,'K'), Tmax=(369.712,'K')), + NASAPolynomial(coeffs=[2.30703,0.032455,-2.21252e-05,6.86292e-09,-8.00862e-13,-29895.5,16.1542], Tmin=(369.712,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-249.501,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (178.761,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'Li-O': 1, 'C-F': 1, 'C-H': 3, 'C-C': 1, 'C-O': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Significant difference observed between consecutive conformersSignificant difference observed between consecutive conformersThe rotor scan has a barrier of 55.35 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 51.28 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +A 1 2 3 F +D 3 4 5 8 F +D 1 2 3 4 F + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li -0.18168932 -1.75818101 -0.06593475 +O -1.31052929 -0.49546158 -0.05438165 +C -0.76109450 0.74008371 0.09253753 +C 0.70597988 0.75896110 -0.21007280 +F 1.33940679 -0.44550273 0.09018487 +H -0.88545851 1.14552673 1.12552763 +H -1.21031049 1.51697870 -0.55971233 +H 1.39127673 1.58749199 -0.06240866 +""", +) + +entry( + index = 91, + label = "[Li]OC[F][CH2]", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u1 p0 c0 {1,S} {6,S} {7,S} +3 O u0 p2 c0 {1,S} {8,S} +4 F u0 p3 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 Li u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.79232,0.0185054,0.000103735,-4.24482e-07,4.7105e-10,-50900.2,10.1522], Tmin=(10,'K'), Tmax=(323.731,'K')), + NASAPolynomial(coeffs=[4.74679,0.0256648,-1.72548e-05,5.51811e-09,-6.70931e-13,-51061.3,5.08999], Tmin=(323.731,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-423.181,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (182.918,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-F': 1, 'Li-O': 1, 'C-H': 3, 'C-C': 1, 'C-O': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Bond ([[4, 8]]) broke during the scan.Significant difference observed between consecutive conformersThe rotor scan has a barrier of 307.48 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) +* Invalidated! pivots: [3, 5], dihedral: [2, 3, 5, 7], invalidation reason: Bond ([[4, 8]]) broke during the scan.Bond ([[1, 2]]) broke during the scan.Significant difference observed between consecutive conformersThe rotor scan has a barrier of 329.62 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) + + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li 1.16307452 1.16061753 -0.00048552 +O -0.77806585 1.12000451 0.00311583 +C -1.36400444 0.02573657 0.00297600 +F 2.03357600 -0.22083445 -0.00378227 +C -0.68283567 -1.21584993 0.00015942 +H -2.46338295 0.02666598 0.00516271 +H -1.25604856 -2.13451817 0.00025593 +H 0.41462532 -1.21329986 -0.00195690 +""", +) + +entry( + index = 92, + label = "O=[C]OCC[F]O[Li]", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {9,S} +3 O u0 p2 c0 {1,S} {5,S} +4 O u0 p2 c0 {2,S} {10,S} +5 C u1 p0 c0 {3,S} {11,D} +6 F u0 p3 c0 {2,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 Li u0 p0 c0 {4,S} +11 O u0 p2 c0 {5,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.56527,0.0394827,-2.051e-06,-3.96724e-08,2.51005e-11,-79687.7,13.2991], Tmin=(10,'K'), Tmax=(712.829,'K')), + NASAPolynomial(coeffs=[6.82486,0.0351277,-2.22125e-05,6.60994e-09,-7.50274e-13,-80506.5,-3.80665], Tmin=(712.829,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-662.607,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (257.749,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'Li-O': 1, 'C-O': 3, 'C-F': 1, 'C-H': 3, 'C=O': 1, 'C-C': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Another conformer for O=[C]OCC[F]O[Li] exists which is 10.15 kJ/mol lower.Another conformer for O=[C]OCC[F]O[Li] exists which is 10.15 kJ/mol lower. But unable to propose troubleshooting methods. +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: Bond ([[5, 6]]) broke during the scan.Bond ([[2, 8]]) broke during the scan.Significant difference observed between consecutive conformersBond ([[7, 8]]) broke during the scan.Bond ([[5, 7]]) broke during the scan.Could not read energies +* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason: Bond ([[2, 8]]) broke during the scan.Bond ([[7, 8]]) broke during the scan.Bond ([[5, 11]]) broke during the scan.Significant difference observed between consecutive conformersBond ([[5, 6]]) broke during the scan.Bond ([[2, 3]]) broke during the scan.Significant difference observed between consecutive conformersSignificant difference observed between consecutive conformersCould not read energies +* Invalidated! pivots: [5, 7], dihedral: [4, 5, 7, 8], invalidation reason: Bond ([[5, 6]]) broke during the scan.Bond ([[2, 8]]) broke during the scan.Significant difference observed between consecutive conformersCould not read energies + + +External symmetry: 1, optical isomers: 2 + +Geometry: +O 2.42454753 -0.33008430 0.08330857 +C 1.41228028 0.24132915 0.40141353 +O 0.80022468 1.20299811 -0.24328016 +C -0.61196460 1.19888515 0.03645516 +C -1.17761899 -0.17898879 -0.39118297 +F -2.35130847 -0.31605676 0.38409169 +O -0.31096575 -1.14395523 -0.16316164 +Li 1.19161994 -1.94836735 -0.05799879 +H -0.77799148 1.33123973 1.10605962 +H -1.03287435 2.03092698 -0.52146681 +H -1.54557836 -0.15687433 -1.42875612 +""", +) + +entry( + index = 93, + label = "[Li]OCC[CH2]", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u1 p0 c0 {1,S} {9,S} {10,S} +4 O u0 p2 c0 {2,S} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 Li u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.61574,0.0415593,-0.000129687,3.44444e-07,-3.13961e-10,-7920.44,13.7758], Tmin=(10,'K'), Tmax=(395.786,'K')), + NASAPolynomial(coeffs=[1.50019,0.038176,-2.30109e-05,6.66906e-09,-7.46446e-13,-7559.02,24.4715], Tmin=(395.786,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-65.8684,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (249.434,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'Li-O': 1, 'C-H': 6, 'C-C': 2, 'C-O': 1} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 0.00 kJ/mol (set as a FreeRotor) +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: Another conformer for [Li]OCC[CH2] exists which is 1.59 kJ/mol lower.Another conformer for [Li]OCC[CH2] exists which is 1.59 kJ/mol lower. But unable to propose troubleshooting methods. +pivots: [4, 5], dihedral: [3, 4, 5, 10], rotor symmetry: 1, max scan energy: 1.34 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li 2.44330720 -1.20177578 -0.33480474 +O 1.34178395 -0.10294140 0.01504105 +C 0.36685167 0.82205339 0.27217464 +C -0.98274243 0.44537800 -0.35148798 +C -1.53693661 -0.82558912 0.17226500 +H 0.21003804 0.95064089 1.35909951 +H 0.64378915 1.81963291 -0.11279275 +H -0.83479049 0.37463162 -1.44173117 +H -1.70217702 1.26241432 -0.20474164 +H -0.89381799 -1.52573985 0.68972020 +H -2.56801700 -1.10675770 -0.00207906 +""", +) + +entry( + index = 94, + label = "[Li]OCCCC[CH2]", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {5,S} {7,S} +2 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} +3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {6,S} {12,S} {13,S} +5 C u0 p0 c0 {1,S} {3,S} {14,S} {15,S} +6 C u1 p0 c0 {4,S} {16,S} {17,S} +7 Li u0 p0 c0 {1,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.80249,0.0124438,0.000246174,-5.25033e-07,3.38854e-10,-13785.7,14.2583], Tmin=(10,'K'), Tmax=(507.792,'K')), + NASAPolynomial(coeffs=[0.885816,0.074302,-5.14112e-05,1.6454e-08,-1.97521e-12,-13990.7,21.4169], Tmin=(507.792,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-114.678,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (394.937,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 4, 'Li-O': 1, 'C-H': 10, 'C-O': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 58.00 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +D 3 4 5 13 F +D 3 4 5 6 F +D 11 4 5 6 F +D 12 5 6 14 F +A 1 2 3 F +D 1 2 3 4 F +D 10 4 5 12 F +D 15 6 7 17 F +D 4 5 6 15 F +pivots: [4, 5], dihedral: [3, 4, 5, 6], rotor symmetry: 1, max scan energy: 54.11 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +D 6 7 17 16 F +D 8 3 4 10 F +A 1 2 3 F +D 1 2 3 4 F +D 15 6 7 17 F +D 4 5 6 15 F +* Invalidated! pivots: [5, 6], dihedral: [4, 5, 6, 7], invalidation reason: Significant difference observed between consecutive conformersSignificant difference observed between consecutive conformersCould not read energies +pivots: [6, 7], dihedral: [5, 6, 7, 16], rotor symmetry: 1, max scan energy: 24.22 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +A 1 2 3 F +D 6 7 16 17 F +D 1 2 3 4 F +D 3 4 5 13 F + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li -0.15055274 -2.31920966 -0.22631093 +O -1.26334673 -1.20539686 0.18370793 +C -1.68851794 0.09455695 0.20764954 +C -0.76418431 1.03318613 -0.57998569 +C 0.56743112 1.36685673 0.09673089 +C 1.40569015 0.18835341 0.59759253 +C 1.80621840 -0.79889846 -0.43945528 +H -2.70394769 0.19679657 -0.21719216 +H -1.76687693 0.48350650 1.24334960 +H -1.28045775 1.98000104 -0.77630570 +H -0.59065054 0.56985472 -1.55862607 +H 1.17916291 1.96199713 -0.59115349 +H 0.36782071 2.01374539 0.95700521 +H 0.87132998 -0.32336339 1.40585855 +H 2.32012860 0.58439206 1.06611804 +H 2.48522071 -1.60745368 -0.17800741 +H 1.70916843 -0.56577375 -1.49473404 +""", +) + +entry( + index = 95, + label = "[Li]OCCCCC[CH2]", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {6,S} {8,S} +2 C u0 p0 c0 {3,S} {4,S} {11,S} {12,S} +3 C u0 p0 c0 {2,S} {5,S} {13,S} {14,S} +4 C u0 p0 c0 {2,S} {6,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {7,S} {15,S} {16,S} +6 C u0 p0 c0 {1,S} {4,S} {17,S} {18,S} +7 C u1 p0 c0 {5,S} {19,S} {20,S} +8 Li u0 p0 c0 {1,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.75174,0.127161,-0.000430466,9.00425e-07,-6.83135e-10,-16500,16.0112], Tmin=(10,'K'), Tmax=(429.265,'K')), + NASAPolynomial(coeffs=[3.64193,0.0669991,-3.89966e-05,1.09807e-08,-1.20109e-12,-16098.5,18.0355], Tmin=(429.265,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-137.218,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (461.453,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 5, 'C-H': 12, 'C-O': 1, 'Li-O': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Significant difference observed between consecutive conformersSignificant difference observed between consecutive conformers But unable to propose troubleshooting methods. +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 22.05 kJ/mol +pivots: [4, 5], dihedral: [3, 4, 5, 6], rotor symmetry: 1, max scan energy: 23.82 kJ/mol +pivots: [5, 6], dihedral: [4, 5, 6, 7], rotor symmetry: 1, max scan energy: 23.52 kJ/mol +pivots: [6, 7], dihedral: [5, 6, 7, 8], rotor symmetry: 1, max scan energy: 22.00 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +D 6 7 8 19 F +pivots: [7, 8], dihedral: [6, 7, 8, 19], rotor symmetry: 1, max scan energy: 0.60 kJ/mol (set as a FreeRotor) + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li 4.80455328 -1.00451361 -0.00659419 +O 3.47259062 -0.13096403 0.00469097 +C 2.31044992 0.59254306 0.01477914 +C 1.06201976 -0.28906282 -0.00431183 +C -0.24037327 0.50002056 0.00823461 +C -1.48530648 -0.37773173 -0.01341922 +C -2.78792823 0.41604851 0.00421055 +C -4.00938108 -0.42605887 -0.00388082 +H 2.25345233 1.27620521 -0.85351245 +H 2.24924627 1.24439623 0.90692041 +H 1.10449408 -0.92672417 -0.89510467 +H 1.10123144 -0.95984039 0.86202244 +H -0.26353946 1.17786948 -0.85372386 +H -0.26843124 1.14161169 0.89738887 +H -1.46782574 -1.05500444 0.84815952 +H -1.46652924 -1.01595612 -0.90376667 +H -2.79492688 1.07245345 0.88906993 +H -2.80807592 1.10771658 -0.84955044 +H -3.95142080 -1.49479654 0.16114714 +H -4.99087504 0.01816096 -0.10827383 +""", +) + +entry( + index = 96, + label = "[Li]NCC[CH2]", + molecule = +""" +multiplicity 2 +1 N u0 p1 c0 {2,S} {5,S} {10,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +4 C u1 p0 c0 {3,S} {11,S} {12,S} +5 Li u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.9438,0.00363095,0.000164015,-3.21935e-07,2.03491e-10,22168.9,11.245], Tmin=(10,'K'), Tmax=(408.105,'K')), + NASAPolynomial(coeffs=[-1.7392,0.0593373,-4.07532e-05,1.25983e-08,-1.4583e-12,22632.7,33.5684], Tmin=(408.105,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (184.31,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (270.22,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'Li-N': 1, 'C-H': 6, 'H-N': 1, 'C-C': 2, 'C-N': 1} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 43.06 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +A 1 2 3 F +A 1 2 6 F +D 6 1 2 3 F +D 3 4 5 12 F +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 51.30 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +D 4 5 12 11 F +A 1 2 3 F +A 1 2 6 F +D 1 2 3 4 F +D 3 4 5 12 F +pivots: [4, 5], dihedral: [3, 4, 5, 11], rotor symmetry: 1, max scan energy: 34.22 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +A 1 2 3 F +A 1 2 6 F +D 4 5 11 12 F +D 1 2 3 4 F +D 2 3 4 10 F + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li -0.37860140 -1.86290000 -0.40527788 +N -1.38982359 -0.46185315 -0.01627942 +C -0.68569426 0.77791805 0.18963996 +C 0.73033656 0.64515062 -0.37019965 +C 1.49259587 -0.45157667 0.28565807 +H -2.35945586 -0.34203999 0.24210802 +H -0.57971275 1.05858245 1.25729157 +H -1.16354790 1.64612312 -0.29525585 +H 0.67828099 0.48433126 -1.45528501 +H 1.27894176 1.59235832 -0.23835649 +H 1.38780398 -0.58828090 1.35805437 +H 2.39399073 -0.85225118 -0.16996233 +""", +) + +entry( + index = 97, + label = "[Li]NCCC[CH2]", + molecule = +""" +multiplicity 2 +1 N u0 p1 c0 {3,S} {6,S} {13,S} +2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +5 C u1 p0 c0 {4,S} {14,S} {15,S} +6 Li u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.71756,0.0250431,0.000110549,-2.92723e-07,2.36861e-10,20632.3,11.4601], Tmin=(10,'K'), Tmax=(317.921,'K')), + NASAPolynomial(coeffs=[1.28629,0.0556327,-3.37775e-05,9.92202e-09,-1.12682e-12,20786.9,20.4034], Tmin=(317.921,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (171.539,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (357.522,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 3, 'Li-N': 1, 'C-H': 8, 'H-N': 1, 'C-N': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Bond ([[1, 6]]) broke during the scan.Bond ([[1, 6]]) broke during the scan. But unable to propose troubleshooting methods. +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: Bond ([[1, 6]]) broke during the scan.Bond ([[1, 2]]) broke during the scan.Bond ([[1, 6]]) broke during the scan. But unable to propose troubleshooting methods. +* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason: Bond ([[1, 6]]) broke during the scan.Bond ([[1, 2]]) broke during the scan.Bond ([[1, 6]]) broke during the scan. But unable to propose troubleshooting methods. +* Invalidated! pivots: [5, 6], dihedral: [4, 5, 6, 14], invalidation reason: Another conformer for [Li]NCCC[CH2] exists which is 2.77 kJ/mol lower.Bond ([[1, 6]]) broke during the scan.Another conformer for [Li]NCCC[CH2] exists which is 2.77 kJ/mol lower. But unable to propose troubleshooting methods. + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li -0.04288009 -1.85348713 -0.71120594 +N -1.41266345 -0.83279675 -0.22950882 +C -1.21924621 0.43755679 0.42797934 +C -0.04183477 1.21586776 -0.16694584 +C 1.20285281 0.36526435 -0.44770053 +C 1.54927192 -0.63534673 0.60004898 +H -2.36323415 -1.13488837 -0.06158385 +H -2.09881627 1.09556742 0.35730982 +H -1.03537727 0.33757241 1.51811070 +H -0.35152393 1.67146796 -1.11178296 +H 0.22833856 2.03211307 0.51109163 +H 1.08223440 -0.12621904 -1.43131499 +H 2.06762384 1.02042506 -0.62371831 +H 1.03540624 -0.63046013 1.55267361 +H 2.48986705 -1.17430009 0.54187706 +""", +) + +entry( + index = 98, + label = "[Li]O[S][=O][C]C", + molecule = +""" +multiplicity 2 +1 S u1 p0 c0 {2,S} {3,D} {4,S} {5,S} +2 O u0 p2 c0 {1,S} {6,S} +3 O u0 p2 c0 {1,D} +4 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +6 Li u0 p0 c0 {2,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.44078,0.0580181,0.00015115,-1.26331e-06,2.0644e-09,-43950.8,14.1143], Tmin=(10,'K'), Tmax=(251.615,'K')), + NASAPolynomial(coeffs=[8.03258,0.03617,-2.35274e-05,7.41888e-09,-8.97993e-13,-44343.7,-4.91991], Tmin=(251.615,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-365.397,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (282.692,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'Li-O': 1, 'C-H': 6, 'O=S': 1, 'C-S': 2, 'O-S': 1} +1D rotors: +* Invalidated! pivots: [3, 5], dihedral: [2, 3, 5, 7], invalidation reason: Significant difference observed between consecutive conformersCould not read energies +* Invalidated! pivots: [3, 6], dihedral: [2, 3, 6, 10], invalidation reason: Another conformer for [Li]O[S][=O][C]C exists which is 0.05 kJ/mol lower.Significant difference observed between consecutive conformersSignificant difference observed between consecutive conformersBond ([[1, 6]]) broke during the scan.The rotor scan has a barrier of 72.61 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Could not read energies + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li 1.18091327 -0.30829697 -0.84121264 +O 0.19128545 1.08336533 -0.03406052 +S -0.76607289 0.02287916 0.48897041 +O -0.25961070 -1.27234899 -0.12709594 +C -2.25094251 0.34512170 -0.46698017 +C 3.47402340 0.09417506 -0.04030328 +H -2.64044977 1.32251345 -0.18241748 +H -1.98103429 0.33165898 -1.52401334 +H -2.98129011 -0.43349128 -0.24731717 +H 3.49723898 -0.84576387 0.49606042 +H 4.19947749 0.27551827 -0.82089921 +H 2.87896560 0.91466741 0.34447750 +""", +) + +entry( + index = 99, + label = "[Li]OC[=O]", + molecule = +""" +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {5,S} +4 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.96476,0.00222446,4.9425e-05,-1.03857e-07,6.68737e-11,-59837.8,6.7387], Tmin=(10,'K'), Tmax=(501.15,'K')), + NASAPolynomial(coeffs=[3.21811,0.0151586,-1.01645e-05,3.18424e-09,-3.77695e-13,-59850.5,8.95115], Tmin=(501.15,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-497.529,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (108.088,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 1, 'Li-O': 1, 'C=O': 1, 'C-O': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Bond ([[1, 4]]) broke during the scan.Bond ([[1, 2]]) broke during the scan.The rotor scan has a barrier of 505.04 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) + + +External symmetry: 2, optical isomers: 1 + +Geometry: +Li 0.00025902 -1.54247119 0.00000000 +O -1.10529344 -0.02948707 0.00000000 +C -0.00012241 0.57041887 0.00000000 +O 1.10525781 -0.02909878 0.00000000 +H -0.00034105 1.67443662 0.00000000 +""", +) + +entry( + index = 100, + label = "[Li]OC1OCCO1", + molecule = +""" +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {5,S} {6,S} +3 O u0 p2 c0 {6,S} {7,S} +4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +5 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +6 C u0 p0 c0 {1,S} {2,S} {3,S} {12,S} +7 Li u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.91129,0.00556233,0.000151798,-3.05964e-07,1.92283e-10,-71002.4,11.6055], Tmin=(10,'K'), Tmax=(498.121,'K')), + NASAPolynomial(coeffs=[0.592316,0.0494619,-3.2335e-05,9.98508e-09,-1.17397e-12,-70885.7,23.1568], Tmin=(498.121,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-590.373,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (282.692,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-O': 5, 'Li-O': 1, 'C-H': 5, 'C-C': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Another conformer for [Li]OC1OCCO1 exists which is 3.61 kJ/mol lower.Bond ([[3, 7]]) broke during the scan.Bond ([[1, 7]]) broke during the scan.Bond ([[3, 4]]) broke during the scan.Another conformer for [Li]OC1OCCO1 exists which is 3.61 kJ/mol lower. But unable to propose troubleshooting methods. + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li 1.52332333 -1.35783346 -0.79274127 +O 1.74491772 0.32416913 -0.35538829 +C 0.77203128 0.32731816 0.49020672 +O -0.30174200 1.22054453 0.26857579 +C -1.27357127 0.58297312 -0.52099370 +C -1.30235801 -0.82006906 0.06478985 +O 0.05283414 -1.06334769 0.37529971 +H 1.03707195 0.41671072 1.55363260 +H -2.21652715 1.11942255 -0.41875960 +H -0.98396027 0.56981725 -1.58042992 +H -1.91005829 -0.85237795 0.97523525 +H -1.67205480 -1.57346283 -0.63585105 +""", +) + +entry( + index = 101, + label = "C", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.04124,-0.00245745,1.10814e-05,3.91058e-09,-9.35922e-12,-9994.97,-0.425359], Tmin=(10,'K'), Tmax=(619.895,'K')), + NASAPolynomial(coeffs=[0.663112,0.0116704,-4.54442e-06,7.5489e-10,-3.66003e-14,-9428.78,15.4454], Tmin=(619.895,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-83.0877,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (108.088,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 4} + +External symmetry: 12, optical isomers: 1 + +Geometry: +C 0.00000000 0.00000000 0.00000000 +H 0.62870862 0.62870862 0.62870862 +H -0.62870862 -0.62870862 0.62870862 +H -0.62870862 0.62870862 -0.62870862 +H 0.62870862 -0.62870862 -0.62870862 +""", +) + +entry( + index = 102, + label = "CF", + molecule = +""" +1 F u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.08661,-0.00497302,3.04898e-05,-2.98028e-08,9.43571e-12,-29517.5,3.85517], Tmin=(10,'K'), Tmax=(967.865,'K')), + NASAPolynomial(coeffs=[0.719339,0.0141806,-7.31137e-06,1.8256e-09,-1.78034e-13,-29110.9,18.7231], Tmin=(967.865,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-245.399,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (108.088,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 3, 'C-F': 1} + +External symmetry: 3, optical isomers: 1 + +Geometry: +C 0.00000000 0.00000000 0.63094005 +F 0.00000000 0.00000000 -0.74935730 +H 1.03202425 0.00000000 0.98597153 +H -0.51601212 0.89375921 0.98597153 +H -0.51601212 -0.89375921 0.98597153 +""", +) + +entry( + index = 103, + label = "CCl", + molecule = +""" +1 Cl u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.07315,-0.00495697,3.80808e-05,-4.55749e-08,1.79783e-11,-11099.5,5.07436], Tmin=(10,'K'), Tmax=(756.145,'K')), + NASAPolynomial(coeffs=[1.36674,0.0136388,-7.29667e-06,1.91652e-09,-1.97851e-13,-10812.6,16.5659], Tmin=(756.145,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-92.2711,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (108.088,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 3, 'C-Cl': 1} + +External symmetry: 3, optical isomers: 1 + +Geometry: +C 0.00000000 0.00000000 1.12067701 +Cl 0.00000000 0.00000000 -0.65479116 +H 1.02930668 0.00000000 1.46847645 +H -0.51465334 -0.89140574 1.46847645 +H -0.51465334 0.89140574 1.46847645 +""", +) + +entry( + index = 104, + label = "O=C=O", + molecule = +""" +1 O u0 p2 c0 {3,D} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,D} {2,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.53618,-0.00349639,3.85354e-05,-6.90829e-08,4.05639e-11,-48507.4,5.38073], Tmin=(10,'K'), Tmax=(535.548,'K')), + NASAPolynomial(coeffs=[2.7554,0.00713403,-4.67975e-06,1.44412e-09,-1.69344e-13,-48492.5,8.01749], Tmin=(535.548,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-403.316,'kJ/mol'), + Cp0 = (29.1007,'J/(mol*K)'), + CpInf = (62.3585,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=O': 2} + +External symmetry: 2, optical isomers: 1 + +Geometry: +O 0.00000000 0.00000000 -1.15628105 +C 0.00000000 0.00000000 0.00000000 +O 0.00000000 0.00000000 1.15628105 +""", +) + +entry( + index = 105, + label = "[Li]OCO", + molecule = +""" +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +4 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.90799,0.00741544,7.61269e-05,-2.07885e-07,1.72674e-10,-53302.6,8.55141], Tmin=(10,'K'), Tmax=(389.343,'K')), + NASAPolynomial(coeffs=[3.31581,0.0222007,-1.43588e-05,4.45385e-09,-5.28639e-13,-53322.4,10.0028], Tmin=(389.343,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-443.178,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (157.975,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-O': 2, 'C-H': 2, 'H-O': 1, 'Li-O': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Bond ([[1, 4]]) broke during the scan.The rotor scan has a barrier of 203.72 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 7], invalidation reason: Bond ([[1, 4]]) broke during the scan.The rotor scan has a barrier of 130.02 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li -0.17635125 -1.55210447 0.02881330 +O -1.17256044 -0.11473417 0.00720275 +C -0.14328864 0.69757968 -0.00251405 +O 1.11622510 -0.19267435 -0.05081489 +H -0.04893121 1.33911932 -0.89702753 +H -0.00456425 1.31163500 0.90942333 +H 1.88194102 0.26781907 0.29074813 +""", +) + +entry( + index = 106, + label = "O=S[=O][C]CC[CH2]", + molecule = +""" +multiplicity 2 +1 S u0 p0 c0 {2,D} {3,D} {4,S} {6,S} +2 O u0 p2 c0 {1,D} +3 O u0 p2 c0 {1,D} +4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +5 C u0 p0 c0 {4,S} {7,S} {10,S} {11,S} +6 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +7 C u1 p0 c0 {5,S} {15,S} {16,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.22642,0.0698165,-0.000101594,1.22147e-07,-6.62699e-11,-28695.2,15.2993], Tmin=(10,'K'), Tmax=(515.783,'K')), + NASAPolynomial(coeffs=[4.91842,0.0510175,-3.04127e-05,8.80302e-09,-9.88502e-13,-28794.3,8.98866], Tmin=(515.783,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-238.633,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (365.837,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 9, 'O=S': 2, 'C-C': 2, 'C-S': 2} +1D rotors: +pivots: [2, 4], dihedral: [1, 2, 4, 8], rotor symmetry: 3, max scan energy: 8.50 kJ/mol +pivots: [2, 5], dihedral: [1, 2, 5, 6], rotor symmetry: 1, max scan energy: 16.73 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +D 5 6 7 16 F +pivots: [5, 6], dihedral: [2, 5, 6, 7], rotor symmetry: 1, max scan energy: 26.65 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +D 5 6 7 16 F +pivots: [6, 7], dihedral: [5, 6, 7, 15], rotor symmetry: 1, max scan energy: 1.05 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +O 0.97181462 -1.01270534 1.13663948 +S 0.83315689 -0.16582387 -0.01442540 +O 0.95841772 -0.72356173 -1.33168395 +C 2.00880156 1.14991895 0.13296778 +C -0.74080489 0.66299890 0.09111838 +C -1.88335886 -0.34609417 -0.00345906 +C -3.21281070 0.31249091 0.02337244 +H 2.98789563 0.67684404 0.06739918 +H 1.89466821 1.63692058 1.09939250 +H 1.87730473 1.85191917 -0.68804298 +H -0.76128648 1.19784400 1.04217729 +H -0.77780726 1.38224274 -0.72975318 +H -1.79545493 -1.07077928 0.80950442 +H -1.76002736 -0.92133045 -0.93265255 +H -3.36195946 1.27898979 -0.44180016 +H -4.08482943 -0.22438927 0.36983408 +""", +) + +entry( + index = 107, + label = "[Li]OS[=O][=C]C", + molecule = +""" +1 S u0 p0 c0 {2,S} {3,D} {4,S} {5,D} +2 O u0 p2 c0 {1,S} {6,S} +3 O u0 p2 c0 {1,D} +4 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {1,D} {10,S} {11,S} +6 Li u0 p0 c0 {2,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.80505,0.0128278,0.000165282,-4.14033e-07,2.9967e-10,-45084.5,10.994], Tmin=(10,'K'), Tmax=(485.209,'K')), + NASAPolynomial(coeffs=[5.6199,0.0359454,-2.3905e-05,7.64991e-09,-9.3595e-13,-45708.8,-1.06823], Tmin=(485.209,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-374.894,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (253.591,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 5, 'C=S': 1, 'O=S': 1, 'C-S': 1, 'O-S': 1, 'Li-O': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Bond ([[1, 2]]) broke during the scan.Significant difference observed between consecutive conformersCould not read energies +pivots: [3, 6], dihedral: [2, 3, 6, 9], rotor symmetry: 3, max scan energy: 10.99 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li 2.25806849 0.62481804 -0.08560287 +O 0.53046080 1.22720382 -0.50702637 +S -0.06009306 -0.07343631 -0.09665021 +O -0.34529265 -1.00012280 -1.16070082 +C 1.04728701 -0.70445274 1.00937130 +C -1.61954264 0.37976187 0.62486094 +H 0.93252989 -1.77755448 1.12157325 +H 0.98101083 -0.17194150 1.96056968 +H -2.21847959 0.84513313 -0.15673779 +H -1.44792078 1.07970039 1.44035422 +H -2.10099664 -0.52691298 0.98608412 +""", +) + +entry( + index = 108, + label = "O=CCC[CH2]", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +4 C u1 p0 c0 {3,S} {11,S} {12,S} +5 C u0 p0 c0 {1,D} {2,S} {10,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.31269,0.063611,-0.000196009,3.62718e-07,-2.38927e-10,-2505.81,12.4365], Tmin=(10,'K'), Tmax=(506.576,'K')), + NASAPolynomial(coeffs=[2.69344,0.0362877,-1.97186e-05,5.18759e-09,-5.33409e-13,-2029.75,19.0825], Tmin=(506.576,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-20.8508,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (270.22,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 7, 'C-C': 3, 'C=O': 1} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 8.41 kJ/mol +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 30.01 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +D 1 2 3 8 F +D 10 4 5 12 F +pivots: [4, 5], dihedral: [3, 4, 5, 11], rotor symmetry: 1, max scan energy: 1.02 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +O 1.93227119 -0.71778803 -0.04004807 +C 1.49485126 0.39893740 0.01067195 +C 0.03429381 0.74905858 0.03647934 +C -0.90202006 -0.44889987 0.00482523 +C -2.33638023 -0.07154797 -0.00557067 +H 2.18460359 1.26900301 0.04275479 +H -0.13532296 1.36556578 0.92754663 +H -0.14928965 1.42113921 -0.81141098 +H -0.65913806 -1.05973969 -0.87719415 +H -0.68532144 -1.10540729 0.85345063 +H -2.65986221 0.89386132 -0.37482299 +H -3.09830329 -0.80184206 0.23109453 +""", +) + +entry( + index = 109, + label = "CCOC=C", + molecule = +""" +1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {5,D} {11,S} +5 C u0 p0 c0 {4,D} {12,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.85669,0.0104981,0.00018346,-4.93763e-07,4.0892e-10,-19061,9.53373], Tmin=(10,'K'), Tmax=(399.695,'K')), + NASAPolynomial(coeffs=[3.24466,0.0412552,-2.4408e-05,7.13397e-09,-8.18336e-13,-19208.9,9.46379], Tmin=(399.695,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-158.477,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (295.164,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 8, 'C-O': 2, 'C-C': 1, 'C=C': 1} +1D rotors: +pivots: [1, 2], dihedral: [6, 1, 2, 3], rotor symmetry: 3, max scan energy: 12.24 kJ/mol +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 44.29 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +D 2 3 4 11 F +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 24.47 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +C 2.23285873 0.04643928 -0.00000353 +C 0.78050811 0.45883064 0.00000871 +O -0.01231769 -0.71546580 0.00001145 +C -1.34807768 -0.55387067 -0.00000757 +C -2.03849809 0.58151550 -0.00000048 +H 2.46448311 -0.54794682 -0.88453361 +H 2.46456227 -0.54779011 0.88461156 +H 2.87177527 0.93095069 -0.00011655 +H 0.53994523 1.05894879 0.88573184 +H 0.53993065 1.05894163 -0.88571621 +H -1.84121613 -1.51958279 -0.00003613 +H -3.11768248 0.53085677 -0.00001180 +H -1.58105449 1.56066760 0.00001336 +""", +) + +entry( + index = 110, + label = "CCOC[=O]OCC", + molecule = +""" +1 O u0 p2 c0 {4,S} {8,S} +2 O u0 p2 c0 {5,S} {8,S} +3 O u0 p2 c0 {8,D} +4 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +5 C u0 p0 c0 {2,S} {7,S} {11,S} {12,S} +6 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +7 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +8 C u0 p0 c0 {1,S} {2,S} {3,D} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.98507,0.116004,-0.000565628,1.60321e-06,-1.54001e-09,-80074.7,12.4393], Tmin=(10,'K'), Tmax=(360.829,'K')), + NASAPolynomial(coeffs=[-0.604678,0.07358,-4.74757e-05,1.43834e-08,-1.65882e-12,-79280.4,33.5153], Tmin=(360.829,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-665.838,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (407.409,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 10, 'C-O': 4, 'C-C': 2, 'C=O': 1} +1D rotors: +pivots: [1, 2], dihedral: [9, 1, 2, 3], rotor symmetry: 3, max scan energy: 12.90 kJ/mol +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 29.19 kJ/mol +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 38.08 kJ/mol +pivots: [4, 6], dihedral: [3, 4, 6, 7], rotor symmetry: 1, max scan energy: 38.09 kJ/mol +pivots: [6, 7], dihedral: [4, 6, 7, 8], rotor symmetry: 1, max scan energy: 29.19 kJ/mol +pivots: [7, 8], dihedral: [6, 7, 8, 16], rotor symmetry: 3, max scan energy: 12.90 kJ/mol + + +External symmetry: 2, optical isomers: 1 + +Geometry: +C 3.42389371 -0.76047227 0.00048190 +C 2.33440924 0.28266322 -0.00060094 +O 1.07688832 -0.40793623 -0.00013632 +C 0.00023741 0.37056100 0.00004126 +O 0.00031302 1.57285264 0.00006425 +O -1.07671115 -0.40779129 0.00019647 +C -2.33442204 0.28259163 0.00078611 +C -3.42433508 -0.76025599 -0.00045708 +H 3.35577400 -1.39481542 -0.88391509 +H 4.39919476 -0.27140901 -0.00002455 +H 3.35577961 -1.39296321 0.88620682 +H 2.38429481 0.92318753 -0.88332032 +H 2.38411207 0.92483567 0.88091721 +H -2.38457484 0.92296684 0.88360547 +H -2.38441606 0.92490935 -0.88061488 +H -3.35690727 -1.39477537 0.88386799 +H -3.35686540 -1.39268098 -0.88628101 +H -4.39937486 -0.27060712 0.00008026 +""", +) + +entry( + index = 111, + label = "[Li]OCO[Li]", + molecule = +""" +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,S} {5,S} +3 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +4 Li u0 p0 c0 {1,S} +5 Li u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.90624,0.00594272,9.20536e-05,-2.09734e-07,1.4065e-10,-55230.4,7.47724], Tmin=(10,'K'), Tmax=(509.965,'K')), + NASAPolynomial(coeffs=[4.05519,0.0238058,-1.64671e-05,5.31267e-09,-6.46619e-13,-55493.1,4.4326], Tmin=(509.965,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-459.238,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (157.975,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 2, 'C-O': 2, 'Li-O': 2} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Bond ([[1, 3]]) broke during the scan.Significant difference observed between consecutive conformersCould not read energies +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: Bond ([[3, 5]]) broke during the scan.Bond ([[3, 5]]) broke during the scan. But unable to propose troubleshooting methods. + + +External symmetry: 2, optical isomers: 1 + +Geometry: +Li 0.00107985 0.79281690 1.32154581 +O 1.12713706 0.12203045 0.00774572 +C -0.00002945 -0.72355415 -0.04012199 +O -1.12710980 0.12217864 0.00947152 +Li -0.00085915 0.93720053 -1.22017199 +H -0.00096096 -1.35041594 -0.95978103 +H 0.00066184 -1.45252493 0.80083185 +""", +) + +entry( + index = 112, + label = "[Li]OC[=O][O]", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {4,S} {5,S} +2 O u1 p2 c0 {4,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 Li u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.88587,0.00845464,5.3769e-05,-1.45849e-07,1.07154e-10,-60584.6,8.81159], Tmin=(10,'K'), Tmax=(489.413,'K')), + NASAPolynomial(coeffs=[4.87043,0.0150355,-1.12335e-05,3.76617e-09,-4.6711e-13,-60856.1,2.97542], Tmin=(489.413,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-503.747,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (108.088,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-O': 2, 'Li-O': 1, 'C=O': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Bond ([[1, 4]]) broke during the scan.Bond ([[1, 2]]) broke during the scan.Bond ([[3, 5]]) broke during the scan.The rotor scan has a barrier of 677.64 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) + + +External symmetry: 2, optical isomers: 1 + +Geometry: +Li 1.96391153 0.00137053 -0.00011630 +O 0.42364928 1.11045210 0.00004513 +C -0.16274234 -0.00019370 0.00000825 +O 0.42511647 -1.11001816 0.00004507 +O -1.46356541 -0.00086257 -0.00003671 +""", +) + +entry( + index = 113, + label = "[Li]OC", + molecule = +""" +1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 Li u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.81392,0.0189919,-7.01616e-05,1.71307e-07,-1.36293e-10,-24814.9,4.91423], Tmin=(10,'K'), Tmax=(458.721,'K')), + NASAPolynomial(coeffs=[2.03098,0.017522,-9.71089e-06,2.58372e-09,-2.67078e-13,-24472.3,14.0779], Tmin=(458.721,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-206.323,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (133.032,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'Li-O': 1, 'C-H': 3, 'C-O': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: not a torsional mode (angles = 179.97, 112.54 degrees) + + +External symmetry: 3, optical isomers: 1 + +Geometry: +Li -2.03074713 -0.00000366 0.00011672 +O -0.44147261 -0.00013270 0.00004692 +C 0.92840807 0.00003223 0.00076016 +H 1.35096098 0.22197901 0.99618208 +H 1.35153283 0.75118522 -0.68878838 +H 1.35166500 -0.97255448 -0.30519035 +""", +) + +entry( + index = 114, + label = "[Li]NC", + molecule = +""" +1 N u0 p1 c0 {2,S} {3,S} {7,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 Li u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.75569,0.0250946,-8.3018e-05,1.86333e-07,-1.4379e-10,6985.38,7.00171], Tmin=(10,'K'), Tmax=(452.751,'K')), + NASAPolynomial(coeffs=[2.7145,0.0186738,-9.99698e-06,2.6122e-09,-2.67638e-13,7239.75,12.9677], Tmin=(452.751,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (58.0761,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (153.818,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'Li-N': 1, 'C-H': 3, 'H-N': 1, 'C-N': 1} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 5], rotor symmetry: 1, max scan energy: 7.28 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +D 4 1 2 3 F +D 2 3 5 7 F +D 4 1 2 3 F +D 2 3 5 6 F + + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li 1.96298665 -0.54202406 0.00417884 +N 0.44856891 0.32006560 -0.00095947 +C -0.91649696 -0.16298433 0.00006451 +H 0.41265082 1.33263920 -0.00544698 +H -1.50254527 0.14130195 -0.88373213 +H -1.50391306 0.14894078 0.88028419 +H -0.93480561 -1.26068913 0.00480503 +""", +) + +entry( + index = 115, + label = "CNC", + molecule = +""" +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 N u0 p1 c0 {1,S} {2,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.91549,0.00576178,5.23388e-05,-7.97634e-08,3.8226e-11,-3488.65,7.19048], Tmin=(10,'K'), Tmax=(542.254,'K')), + NASAPolynomial(coeffs=[0.575718,0.030398,-1.58108e-05,4.02213e-09,-4.02405e-13,-3126.45,21.2589], Tmin=(542.254,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-29.0305,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (224.491,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 6, 'C-N': 2, 'H-N': 1} +1D rotors: +pivots: [1, 2], dihedral: [4, 1, 2, 3], rotor symmetry: 3, max scan energy: 12.64 kJ/mol +pivots: [2, 3], dihedral: [1, 2, 3, 8], rotor symmetry: 3, max scan energy: 12.63 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +C 1.20718758 -0.22106212 0.01964303 +N 0.00001692 0.56243173 -0.14310428 +C -1.20716031 -0.22110365 0.01937884 +H 1.27685816 -0.95606836 -0.78645595 +H 2.08258492 0.42626016 -0.04870398 +H 1.25523307 -0.77040771 0.97416284 +H -0.00006553 1.33350967 0.50918079 +H -1.25528135 -0.77069438 0.97375385 +H -1.27683331 -0.95591031 -0.78690879 +H -2.08255706 0.42623894 -0.04883439 +""", +) + +entry( + index = 116, + label = "CO", + molecule = +""" +1 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.00439,-0.00035595,2.3513e-05,-2.48982e-08,8.41094e-12,-25475.1,5.26272], Tmin=(10,'K'), Tmax=(777.588,'K')), + NASAPolynomial(coeffs=[0.871122,0.0157609,-7.57499e-06,1.75339e-09,-1.57172e-13,-24987.8,19.591], Tmin=(777.588,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-211.81,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (128.874,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 3, 'H-O': 1, 'C-O': 1} +1D rotors: +pivots: [1, 2], dihedral: [3, 1, 2, 6], rotor symmetry: 3, max scan energy: 4.38 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +C 0.66022152 -0.02031639 0.00040428 +O -0.74405171 0.12208036 0.00188428 +H 1.02385563 -0.53947737 -0.89371148 +H 1.08339751 0.98364096 0.00566435 +H 1.02472557 -0.54923549 0.88842839 +H -1.14185094 -0.74891697 -0.00259765 +""", +) + +entry( + index = 117, + label = "CN", + molecule = +""" +1 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.9975,-5.6659e-05,3.32024e-05,-4.01501e-08,1.57181e-11,-3942.74,5.22021], Tmin=(10,'K'), Tmax=(662.817,'K')), + NASAPolynomial(coeffs=[0.928694,0.018463,-8.70876e-06,2.00432e-09,-1.81565e-13,-3535.93,18.7634], Tmin=(662.817,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-32.7839,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (153.818,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 3, 'C-N': 1, 'H-N': 2} +1D rotors: +pivots: [1, 2], dihedral: [3, 1, 2, 6], rotor symmetry: 3, max scan energy: 8.06 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +C -0.70346604 -0.00021729 0.01737458 +N 0.74623417 -0.00059639 -0.12002800 +H -1.07325274 0.00309918 1.05171985 +H -1.11416624 -0.87961864 -0.48158819 +H -1.11426860 0.87588215 -0.48728824 +H 1.14965153 -0.81209495 0.32698394 +H 1.14970777 0.81317497 0.32278054 +""", +) + +entry( + index = 118, + label = "[Li]CC", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 Li u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.91528,0.00698009,7.27614e-05,-2.12095e-07,2.06109e-10,11739.2,6.79131], Tmin=(10,'K'), Tmax=(260.286,'K')), + NASAPolynomial(coeffs=[2.96803,0.0215372,-1.11295e-05,2.77372e-09,-2.69082e-13,11788.5,10.0863], Tmin=(260.286,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (97.5973,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (178.761,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 5, 'C-Li': 1, 'C-C': 1} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 6], rotor symmetry: 3, max scan energy: 9.91 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li 2.03518929 -0.74871887 0.00006422 +C 0.43464770 0.43791517 -0.00000873 +C -0.95199648 -0.22659637 0.00000238 +H 0.49221387 1.11531261 0.86569201 +H 0.49224113 1.11520975 -0.86578607 +H -1.09753223 -0.86913052 0.87582088 +H -1.09747493 -0.86932529 -0.87568607 +H -1.78974867 0.48532223 -0.00011267 +""", +) + +entry( + index = 119, + label = "[Li]OC[CH2]", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u1 p0 c0 {2,S} {7,S} {8,S} +4 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.66357,0.0354817,-0.000122157,2.85243e-07,-2.364e-10,-4624.46,11.4882], Tmin=(10,'K'), Tmax=(409.176,'K')), + NASAPolynomial(coeffs=[3.08948,0.0235261,-1.39266e-05,3.97542e-09,-4.39485e-13,-4430.42,15.5419], Tmin=(409.176,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-38.4598,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (174.604,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'Li-O': 1, 'C-H': 4, 'C-C': 1, 'C-O': 1} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 0.02 kJ/mol (set as a FreeRotor) +pivots: [3, 4], dihedral: [2, 3, 4, 7], rotor symmetry: 1, max scan energy: 5.98 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +D 5 2 3 4 F +D 3 4 7 8 F +D 6 2 3 4 F +D 3 4 7 8 F + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li 2.41219006 -0.57927262 -0.05054602 +O 0.95053602 0.05360944 -0.00980107 +C -0.31774182 0.56372735 0.00482136 +C -1.39178621 -0.46555953 -0.02688287 +H -0.48788149 1.25920662 -0.84382236 +H -0.48387609 1.20117309 0.90194466 +H -1.14445995 -1.50741690 0.13327253 +H -2.43433328 -0.18110050 -0.11565308 +""", +) + +entry( + index = 120, + label = "[Li]OC[=O]OCCOC[=O]O[Li]", + molecule = +""" +1 O u0 p2 c0 {7,S} {9,S} +2 O u0 p2 c0 {8,S} {10,S} +3 O u0 p2 c0 {9,S} {11,S} +4 O u0 p2 c0 {10,S} {12,S} +5 O u0 p2 c0 {9,D} +6 O u0 p2 c0 {10,D} +7 C u0 p0 c0 {1,S} {8,S} {13,S} {14,S} +8 C u0 p0 c0 {2,S} {7,S} {15,S} {16,S} +9 C u0 p0 c0 {1,S} {3,S} {5,D} +10 C u0 p0 c0 {2,S} {4,S} {6,D} +11 Li u0 p0 c0 {3,S} +12 Li u0 p0 c0 {4,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.31656,0.0709113,-4.40617e-05,3.80661e-09,4.13375e-12,-182652,14.6442], Tmin=(10,'K'), Tmax=(980.505,'K')), + NASAPolynomial(coeffs=[13.8742,0.0431962,-2.51528e-05,6.92169e-09,-7.32796e-13,-185461,-39.8463], Tmin=(980.505,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-1518.67,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (382.466,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 4, 'C-C': 1, 'C-O': 8, 'C=O': 1, 'Li-O': 2} +1D rotors: +* Invalidated! pivots: [5, 6], dihedral: [4, 5, 6, 7], invalidation reason: +* Invalidated! pivots: [5, 8], dihedral: [4, 5, 8, 9], invalidation reason: Another conformer for O1C[=O]OC[O[Li]][O[Li]]OCC1 exists which is 1.38 kJ/mol lower.Bond ([[4, 9]]) broke during the scan.Another conformer for O1C[=O]OC[O[Li]][O[Li]]OCC1 exists which is 1.38 kJ/mol lower. But unable to propose troubleshooting methods. + + +External symmetry: 1, optical isomers: 2 + +Geometry: +O 1.38426870 -0.69969005 0.57433648 +C 1.43738856 0.50416233 -0.08843571 +O 1.53832050 1.47696405 0.68223882 +O 1.33120562 0.51493012 -1.33018991 +C -1.47017000 0.40713989 0.08073785 +O -1.36766615 0.44530721 1.32206458 +Li 0.17650947 1.25844501 1.91315038 +O -1.64032504 1.35670272 -0.70638034 +Li -0.27525656 1.17300511 -1.94344851 +O -1.32573869 -0.79993620 -0.56376361 +C -0.68561476 -1.87076671 0.11939497 +C 0.81803676 -1.82254263 -0.08926389 +H -1.08369044 -2.79041003 -0.31276677 +H -0.93312479 -1.83488077 1.18071397 +H 1.27484992 -2.70600482 0.35993382 +H 1.06424298 -1.79082431 -1.15108393 +""", +) + +entry( + index = 121, + label = "[Li]OCCO[C]=O", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +3 O u0 p2 c0 {1,S} {5,S} +4 O u0 p2 c0 {2,S} {10,S} +5 C u1 p0 c0 {3,S} {11,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 Li u0 p0 c0 {4,S} +11 O u0 p2 c0 {5,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.3665,0.0702141,-0.000302182,8.04989e-07,-7.52676e-10,-44897.6,12.0069], Tmin=(10,'K'), Tmax=(361.225,'K')), + NASAPolynomial(coeffs=[2.51552,0.0418517,-2.74988e-05,8.45943e-09,-9.88262e-13,-44589.6,18.6581], Tmin=(361.225,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-373.327,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (249.434,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'Li-O': 1, 'C-O': 3, 'C-H': 4, 'C=O': 1, 'C-C': 1} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 2, max scan energy: 35.42 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +D 2 3 4 5 F +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: rotor scan switching back and forth between conformers or trying to switch ot a non-isomorphic conformer invalidating rotorAnother conformer for O=[C]OCCO[Li] exists which is 2.03 kJ/mol lower. But unable to propose troubleshooting methods. +* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason: rotor scan switching back and forth between conformers or trying to switch ot a non-isomorphic conformer invalidating rotorAnother conformer for O=[C]OCCO[Li] exists which is 40.09 kJ/mol lower. But unable to propose troubleshooting methods. +pivots: [5, 6], dihedral: [4, 5, 6, 7], rotor symmetry: 2, max scan energy: 0.09 kJ/mol (set as a FreeRotor) + + +External symmetry: 1, optical isomers: 1 + +Geometry: +O 3.20569054 0.00188272 -0.00477460 +C 2.08804990 0.38154185 -0.00477009 +O 0.99075547 -0.34156497 0.00881742 +C -0.26385547 0.38307251 0.00693383 +C -1.40168784 -0.62550057 -0.00291130 +O -2.60008395 0.02914357 -0.00296442 +Li -4.04181131 0.72634917 -0.00371534 +H -0.30858626 1.01665605 -0.88081585 +H -0.31589625 1.00704723 0.90114397 +H -1.27811439 -1.28221729 0.87511954 +H -1.27231023 -1.27160587 -0.88795614 +""", +) + +entry( + index = 122, + label = "[Li][NH]", + molecule = +""" +multiplicity 2 +1 N u1 p1 c0 {2,S} {3,S} +2 Li u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.97147,0.00183955,1.79239e-05,-4.82963e-08,3.5538e-11,31076.5,-2.23953], Tmin=(10,'K'), Tmax=(506.074,'K')), + NASAPolynomial(coeffs=[4.65678,0.00239123,-1.40148e-06,4.65515e-10,-6.23875e-14,30930.7,-5.83412], Tmin=(506.074,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (258.378,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (58.2013,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'H-N': 1, 'Li-N': 1} + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li 1.33484506 -0.00016008 0.00000000 +N -0.37394685 -0.00029780 0.00000000 +H -1.38697520 -0.00186910 0.00000000 +""", +) + +entry( + index = 123, + label = "[Li]OCF", + molecule = +""" +1 F u0 p3 c0 {3,S} +2 O u0 p2 c0 {3,S} {4,S} +3 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +4 Li u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.89297,0.00898743,8.0458e-05,-2.86569e-07,2.94244e-10,-61932.6,8.08087], Tmin=(10,'K'), Tmax=(339.577,'K')), + NASAPolynomial(coeffs=[4.28865,0.0170301,-1.11835e-05,3.51043e-09,-4.21134e-13,-62032.7,5.52084], Tmin=(339.577,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-514.921,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (133.032,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-F': 1, 'Li-O': 1, 'C-H': 2, 'C-O': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Bond ([[1, 4]]) broke during the scan.Bond ([[1, 2]]) broke during the scan.Bond ([[3, 5]]) broke during the scan.Significant difference observed between consecutive conformersBond ([[1, 3]]) broke during the scan.Significant difference observed between consecutive conformersCould not read energies + + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li 0.47804559 -1.35607998 0.00073258 +O -1.14791351 -0.42540700 -0.00042380 +C -0.56092977 0.66385517 -0.00086146 +F 1.32537088 0.11548203 -0.00091698 +H -0.42096162 1.23119723 -0.92914563 +H -0.42025673 1.23153321 0.92711191 +""", +) + +entry( + index = 124, + label = "[Li]F", + molecule = +""" +1 F u0 p3 c0 {2,S} +2 Li u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.51933,-0.00156062,1.33733e-05,-2.13521e-08,1.08314e-11,-42047.7,4.07628], Tmin=(10,'K'), Tmax=(653.288,'K')), + NASAPolynomial(coeffs=[3.36888,0.00216887,-1.63791e-06,5.46605e-10,-6.68761e-14,-42087.9,4.27943], Tmin=(653.288,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-349.603,'kJ/mol'), + Cp0 = (29.1007,'J/(mol*K)'), + CpInf = (37.4151,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'F-Li': 1} + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li 0.00000000 0.00000000 1.18031597 +F 0.00000000 0.00000000 -0.39337832 +""", +) + +entry( + index = 125, + label = "[Li]OCCl", + molecule = +""" +1 Cl u0 p3 c0 {3,S} +2 O u0 p2 c0 {3,S} {4,S} +3 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +4 Li u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.56405,0.0310678,-5.29325e-05,4.91251e-08,-1.76392e-11,-44634,9.62982], Tmin=(10,'K'), Tmax=(820.554,'K')), + NASAPolynomial(coeffs=[5.88572,0.0129554,-7.40138e-06,2.04123e-09,-2.19395e-13,-44786.3,0.282112], Tmin=(820.554,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-371.187,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (133.032,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-Cl': 1, 'Li-O': 1, 'C-H': 2, 'C-O': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Another conformer for [Li]OCCl exists which is 6.23 kJ/mol lower.Another conformer for [Li]OCCl exists which is 6.23 kJ/mol lower. But unable to propose troubleshooting methods. + + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li -0.07441528 -1.43614965 -0.00043409 +O -1.71606512 -0.45168285 0.00024799 +C -1.30342444 0.69570776 -0.00068430 +Cl 1.41832368 0.07093796 -0.00076429 +H -1.14710103 1.24861831 -0.93641667 +H -1.14858930 1.25062200 0.93412146 +""", +) + +entry( + index = 126, + label = "[Li]O[CH2]", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 C u1 p0 c0 {1,S} {4,S} {5,S} +3 Li u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.96452,0.00237604,4.82827e-05,-1.1106e-07,7.8801e-11,-6719.25,6.76033], Tmin=(10,'K'), Tmax=(458.431,'K')), + NASAPolynomial(coeffs=[3.50795,0.0129834,-8.09741e-06,2.44732e-09,-2.86061e-13,-6746.99,7.84778], Tmin=(458.431,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-55.8723,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (108.088,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 2, 'Li-O': 1, 'C-O': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Significant difference observed between consecutive conformersBond ([[1, 3]]) broke during the scan.Significant difference observed between consecutive conformersCould not read energies + + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li 1.32795665 -0.84306988 0.00036599 +O 0.35108104 0.56193792 -0.00018945 +C -0.70620766 -0.21349504 0.00002055 +H -1.27736114 -0.34235492 0.92751392 +H -1.27679973 -0.34359840 -0.92765357 +""", +) + +entry( + index = 127, + label = "[Li]N[CH2]", + molecule = +""" +multiplicity 2 +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 C u1 p0 c0 {1,S} {5,S} {6,S} +3 Li u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.95994,0.00233926,5.32291e-05,-1.00927e-07,5.8278e-11,21339.4,7.33491], Tmin=(10,'K'), Tmax=(566.582,'K')), + NASAPolynomial(coeffs=[3.1049,0.0175455,-1.13053e-05,3.57207e-09,-4.35494e-13,21289.1,9.67531], Tmin=(566.582,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (177.409,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (133.032,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'Li-N': 1, 'C-H': 2, 'H-N': 1, 'C-N': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 5], invalidation reason: Bond ([[1, 3]]) broke during the scan.Significant difference observed between consecutive conformersCould not read energies + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li 1.18326560 -1.05821125 0.20300653 +N 0.41081543 0.54949778 -0.16918014 +C -0.71306433 -0.21405169 0.03866528 +H 0.40267530 1.36282290 0.43476503 +H -1.52185777 0.11703093 0.68706526 +H -1.02862489 -0.86446700 -0.78021863 +""", +) + +entry( + index = 128, + label = "[Li]NC[CH2]", + molecule = +""" +multiplicity 2 +1 N u0 p1 c0 {2,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u1 p0 c0 {2,S} {8,S} {9,S} +4 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.87678,0.00792433,0.000118373,-2.76482e-07,1.90133e-10,26690.2,9.92626], Tmin=(10,'K'), Tmax=(499.449,'K')), + NASAPolynomial(coeffs=[4.28577,0.0292508,-1.95643e-05,6.26341e-09,-7.62565e-13,26342.5,5.1652], Tmin=(499.449,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (221.883,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (203.705,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'Li-N': 1, 'C-H': 4, 'H-N': 1, 'C-C': 1, 'C-N': 1} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 28.81 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +A 1 2 5 F +A 1 2 3 F +D 5 1 2 3 F +D 6 3 4 8 F +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 8], invalidation reason: Another conformer for [Li]NC[CH2] exists which is 1.79 kJ/mol lower.Another conformer for [Li]NC[CH2] exists which is 1.79 kJ/mol lower. But unable to propose troubleshooting methods. + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li -1.03242547 -1.62781129 -0.23798046 +N -1.12907580 0.09518013 0.06997806 +C 0.18505219 0.68059167 -0.08287816 +C 1.25424924 -0.34519186 0.05872603 +H -1.79507160 0.81616922 0.30209939 +H 0.39752751 1.44732606 0.69380618 +H 0.33815200 1.21170142 -1.04101935 +H 2.17043786 -0.30634742 -0.51977295 +H 1.25391514 -0.97464955 0.94701113 +""", +) + +entry( + index = 129, + label = "[Li]OC[=O]OC[CH2]", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +2 C u1 p0 c0 {1,S} {8,S} {9,S} +3 C u0 p0 c0 {4,S} {5,S} {10,D} +4 O u0 p2 c0 {1,S} {3,S} +5 O u0 p2 c0 {3,S} {11,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 O u0 p2 c0 {3,D} +11 Li u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.3461,0.0711013,-0.000275955,7.012e-07,-6.46996e-10,-65755.8,13.3802], Tmin=(10,'K'), Tmax=(356.178,'K')), + NASAPolynomial(coeffs=[3.44896,0.0410465,-2.76762e-05,8.68871e-09,-1.03146e-12,-65579.8,15.5635], Tmin=(356.178,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-546.743,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (245.277,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-O': 3, 'Li-O': 1, 'C-H': 4, 'C=O': 1, 'C-C': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Bond ([[1, 4]]) broke during the scan.Bond ([[1, 2]]) broke during the scan.Significant difference observed between consecutive conformersBond ([[3, 5]]) broke during the scan.The rotor scan has a barrier of 844.11 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) +pivots: [3, 5], dihedral: [2, 3, 5, 6], rotor symmetry: 2, max scan energy: 39.39 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +D 5 6 7 11 F +pivots: [5, 6], dihedral: [3, 5, 6, 7], rotor symmetry: 1, max scan energy: 31.21 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +D 5 6 7 11 F +pivots: [6, 7], dihedral: [5, 6, 7, 10], rotor symmetry: 1, max scan energy: 2.88 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li 2.88089101 -0.47395154 -0.00834993 +O 1.76431223 1.00341154 0.00915533 +C 0.87135515 0.12207619 0.00210305 +O 1.12722678 -1.11472123 -0.01197092 +O -0.39759353 0.54674347 0.01064215 +C -1.41113323 -0.45553479 -0.00025272 +C -2.72768539 0.20900190 0.00092497 +H -1.28728059 -1.11426654 0.86829690 +H -1.27886909 -1.09658330 -0.88248228 +H -2.80025672 1.28086533 -0.10995952 +H -3.62717955 -0.38741775 0.05891925 +""", +) + +entry( + index = 130, + label = "[Li]O[C][OC]OC", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {5,S} {6,S} +3 O u0 p2 c0 {6,S} {7,S} +4 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +6 C u1 p0 c0 {1,S} {2,S} {3,S} +7 Li u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.24491,0.0787183,-0.00027618,6.15461e-07,-4.96196e-10,-53274.3,13.6202], Tmin=(10,'K'), Tmax=(407.27,'K')), + NASAPolynomial(coeffs=[3.41676,0.0439911,-2.6591e-05,7.71514e-09,-8.63978e-13,-53014.3,16.3095], Tmin=(407.27,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-442.969,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (299.321,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-O': 5, 'C-H': 6, 'Li-O': 1} +1D rotors: +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: Rotor scan led to non-isomorphic conformerAnother conformer for [Li]O[C][OC]OC exists which is 8.92 kJ/mol lower. But unable to propose troubleshooting methods. +* Invalidated! pivots: [3, 6], dihedral: [2, 3, 6, 7], invalidation reason: Bond ([[1, 3]]) broke during the scan.Significant difference observed between consecutive conformersSignificant difference observed between consecutive conformersThe rotor scan has a barrier of 64.49 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) +pivots: [4, 5], dihedral: [3, 4, 5, 8], rotor symmetry: 1, max scan energy: 5.10 kJ/mol +pivots: [6, 7], dihedral: [3, 6, 7, 11], rotor symmetry: 3, max scan energy: 3.49 kJ/mol +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Could not read energies + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li -0.49174283 2.14055826 -1.13293628 +O -0.68039665 1.40553149 0.42127211 +C -0.01637459 0.39034519 -0.00524505 +O 1.32001151 0.36619105 0.32973811 +C 2.07567892 -0.70098682 -0.20309581 +O -0.54680278 -0.87946138 0.11602975 +C -1.93288943 -0.96386966 -0.10218481 +H 1.93469175 -0.77640552 -1.28748949 +H 1.80197570 -1.65351414 0.25388711 +H 3.12007004 -0.47872671 0.01221960 +H -2.20527798 -2.01046346 0.02450385 +H -2.18839470 -0.65006872 -1.12367255 +H -2.48653590 -0.34528519 0.60635158 +""", +) + +entry( + index = 131, + label = "OC[CH2]", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {2,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u1 p0 c0 {2,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.66375,0.0233622,-2.59184e-05,2.20743e-08,-7.99842e-12,-4719.75,8.62278], Tmin=(10,'K'), Tmax=(867.092,'K')), + NASAPolynomial(coeffs=[3.2824,0.0196305,-9.96398e-06,2.50442e-09,-2.50352e-13,-4447.2,11.5985], Tmin=(867.092,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-39.3052,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (174.604,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-O': 1, 'C-H': 4, 'H-O': 1, 'C-C': 1} +1D rotors: +pivots: [1, 2], dihedral: [4, 1, 2, 3], rotor symmetry: 1, max scan energy: 9.49 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +D 1 2 3 8 F +pivots: [2, 3], dihedral: [1, 2, 3, 7], rotor symmetry: 2, max scan energy: 6.01 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +O 1.18714546 -0.25381669 -0.04533364 +C 0.01016271 0.53441365 -0.02862622 +C -1.23068247 -0.27180176 0.01088457 +H 1.15462063 -0.84925045 0.70612337 +H 0.02596994 1.25095286 0.80453438 +H 0.05562734 1.13277108 -0.94870140 +H -2.14445471 0.13382731 0.42433895 +H -1.26778259 -1.21761734 -0.51498485 +""", +) diff --git a/input/thermo/libraries/LithiumPrimaryThermo2.py b/input/thermo/libraries/LithiumPrimaryThermo2.py new file mode 100644 index 0000000000..eefc531dd8 --- /dev/null +++ b/input/thermo/libraries/LithiumPrimaryThermo2.py @@ -0,0 +1,7820 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "LithiumPrimaryThermo2" +shortDesc = "" +longDesc = """ + +""" +entry( + index = 0, + label = "[Li]CC", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 Li u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.91528,0.00697966,7.27699e-05,-2.12135e-07,2.06165e-10,11739.2,6.79126], Tmin=(10,'K'), Tmax=(260.263,'K')), + NASAPolynomial(coeffs=[2.96811,0.0215369,-1.11292e-05,2.77359e-09,-2.69065e-13,11788.5,10.0859], Tmin=(260.263,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (97.5975,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (178.761,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-Li': 1, 'C-H': 5, 'C-C': 1} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 6], rotor symmetry: 3, max scan energy: 9.91 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li 2.03518930 -0.74871887 0.00006422 +C 0.43464770 0.43791517 -0.00000873 +C -0.95199648 -0.22659637 0.00000238 +H 0.49221387 1.11531261 0.86569202 +H 0.49224113 1.11520975 -0.86578607 +H -1.09753223 -0.86913052 0.87582088 +H -1.09747493 -0.86932528 -0.87568607 +H -1.78974867 0.48532223 -0.00011267 +""", +) + +entry( + index = 1, + label = "[Li]C[C]C", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.81246,0.0160469,7.63788e-05,-2.13178e-07,1.85449e-10,10095,8.29158], Tmin=(10,'K'), Tmax=(293.988,'K')), + NASAPolynomial(coeffs=[2.42263,0.034957,-2.01058e-05,5.61856e-09,-6.10844e-13,10176.7,13.2952], Tmin=(293.988,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (83.9236,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (249.434,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-Li': 1, 'C-H': 7, 'C-C': 2} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 6], rotor symmetry: 3, max scan energy: 14.86 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +A 1 2 4 F +A 1 2 5 F +D 5 1 2 3 F +D 1 2 4 9 F +pivots: [2, 4], dihedral: [1, 2, 4, 9], rotor symmetry: 3, max scan energy: 14.89 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +A 1 2 3 F +A 1 2 5 F +D 3 1 2 4 F +D 4 2 3 7 F + + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li 0.00134579 2.25719199 -0.30913837 +C 0.00004247 0.34879153 0.31430228 +C -1.24958812 -0.44032209 -0.09336201 +C 1.24919570 -0.44120286 -0.09314786 +H -0.00005373 0.38267220 1.41602123 +H -1.35041418 -0.51648667 -1.18357817 +H -1.24058640 -1.47844267 0.28152510 +H -2.17376673 0.01724586 0.27662530 +H 2.17364480 0.01579053 0.27688035 +H 1.23946359 -1.47928758 0.28181877 +H 1.35003872 -0.51751959 -1.18335651 +""", +) + +entry( + index = 2, + label = "[Li]C[C][C]C", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 Li u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.75399,0.0219907,0.000115131,-3.29652e-07,2.9409e-10,6385.12,8.15021], Tmin=(10,'K'), Tmax=(286.938,'K')), + NASAPolynomial(coeffs=[1.75336,0.0498799,-3.06625e-05,9.08165e-09,-1.03722e-12,6499.93,15.3043], Tmin=(286.938,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (53.0908,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (320.107,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 9, 'C-Li': 1, 'C-C': 3} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 6], rotor symmetry: 3, max scan energy: 19.29 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +A 1 2 4 F +A 1 2 3 F +A 1 2 5 F +D 5 1 2 3 F +D 1 2 4 9 F +pivots: [2, 4], dihedral: [1, 2, 4, 9], rotor symmetry: 3, max scan energy: 19.26 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +A 1 2 4 F +A 1 2 3 F +A 1 2 5 F +D 3 1 2 4 F +D 1 2 5 12 F +pivots: [2, 5], dihedral: [1, 2, 5, 12], rotor symmetry: 3, max scan energy: 19.27 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +A 1 2 4 F +A 1 2 3 F +A 1 2 5 F +D 4 1 2 5 F +D 1 2 3 7 F + + +External symmetry: 3, optical isomers: 1 + +Geometry: +Li -0.00117184 0.00312281 -2.30674664 +C 0.00002867 0.00065279 -0.28823262 +C -0.26415506 -1.40146105 0.26481765 +C -1.08157280 0.92917348 0.26817070 +C 1.34602672 0.47182044 0.26651255 +H 0.49916621 -2.12555688 -0.04337504 +H -1.23505436 -1.80111332 -0.05083473 +H -0.26968296 -1.40820933 1.37246087 +H -2.09024039 0.63346901 -0.04357234 +H -1.08639800 0.93091853 1.37583760 +H -0.93992179 1.97156476 -0.04066053 +H 1.59368068 1.49385900 -0.04349913 +H 1.35257358 0.47260121 1.37415593 +H 2.17688202 -0.17164625 -0.04587023 +""", +) + +entry( + index = 3, + label = "[Li]C=C", + molecule = +""" +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 Li u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.90371,0.00845074,1.28281e-05,-2.26902e-08,9.96753e-12,24034.1,6.34678], Tmin=(10,'K'), Tmax=(762.648,'K')), + NASAPolynomial(coeffs=[3.12482,0.0160533,-9.04293e-06,2.47568e-09,-2.64362e-13,24050.6,9.22278], Tmin=(762.648,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (199.823,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (133.032,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-Li': 1, 'C-H': 3, 'C=C': 1} + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li 2.02078934 -0.50340026 0.00000000 +C 0.29730105 0.42362447 0.00000000 +C -0.86825847 -0.23931511 0.00000000 +H 0.13780912 1.51027996 0.00000000 +H -0.92460486 -1.33065804 0.00000000 +H -1.84829458 0.24536071 0.00000000 +""", +) + +entry( + index = 4, + label = "[Li]C[C]=C", + molecule = +""" +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 Li u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.91948,0.0084227,0.000163493,-8.11532e-07,1.40674e-09,19958.2,7.64174], Tmin=(10,'K'), Tmax=(144.791,'K')), + NASAPolynomial(coeffs=[3.30103,0.0255078,-1.35021e-05,3.40427e-09,-3.30408e-13,19976.1,9.43027], Tmin=(144.791,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (166.15,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (203.705,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-Li': 1, 'C-H': 5, 'C=C': 1, 'C-C': 1} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 5], rotor symmetry: 3, max scan energy: 6.89 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +D 4 1 2 3 F + + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li 1.67166910 1.35997921 0.00292056 +C 0.08129500 0.34485885 0.00003565 +C -1.38992308 0.06145104 -0.00138774 +C 0.92400205 -0.69933853 -0.00137406 +H -1.63803453 -1.00986046 -0.00383839 +H -1.86612646 0.51740096 0.87148348 +H -1.86524651 0.52115055 -0.87277435 +H 2.02683455 -0.59335697 -0.00048633 +H 0.63423709 -1.75537551 -0.00378542 +""", +) + +entry( + index = 5, + label = "[Li]CtC", + molecule = +""" +1 C u0 p0 c0 {2,T} {3,S} +2 C u0 p0 c0 {1,T} {4,S} +3 Li u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.44518,0.00371718,3.94555e-05,-1.0954e-07,8.51928e-11,32573.4,5.76229], Tmin=(10,'K'), Tmax=(466.187,'K')), + NASAPolynomial(coeffs=[4.3019,0.00685299,-4.37587e-06,1.39287e-09,-1.72286e-13,32379.6,1.06079], Tmin=(466.187,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (270.823,'kJ/mol'), + Cp0 = (29.1007,'J/(mol*K)'), + CpInf = (78.9875,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C#C': 1, 'C-H': 1, 'C-Li': 1} + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li -0.00000415 -0.00010459 2.14727859 +C 0.00001290 0.00010300 0.24222456 +C -0.00001948 -0.00001522 -0.97547300 +H 0.00005191 -0.00021293 -2.04255193 +""", +) + +entry( + index = 6, + label = "[Li]OCO", + molecule = +""" +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +4 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.90799,0.00741544,7.61269e-05,-2.07885e-07,1.72674e-10,-53302.6,8.55141], Tmin=(10,'K'), Tmax=(389.343,'K')), + NASAPolynomial(coeffs=[3.31581,0.0222007,-1.43588e-05,4.45385e-09,-5.28639e-13,-53322.4,10.0028], Tmin=(389.343,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-443.178,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (157.975,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-O': 2, 'H-O': 1, 'C-H': 2, 'Li-O': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Bond ([[1, 4]]) broke during the scan.The rotor scan has a barrier of 203.72 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 7], invalidation reason: The rotor scan has a barrier of 54.31 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li -0.17635125 -1.55210447 0.02881330 +O -1.17256044 -0.11473417 0.00720275 +C -0.14328864 0.69757968 -0.00251405 +O 1.11622510 -0.19267435 -0.05081489 +H -0.04893121 1.33911932 -0.89702753 +H -0.00456425 1.31163500 0.90942333 +H 1.88194102 0.26781907 0.29074813 +""", +) + +entry( + index = 7, + label = "[Li]OCN", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 N u0 p1 c0 {1,S} {6,S} {7,S} +3 O u0 p2 c0 {1,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 Li u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.95205,0.00304831,8.52008e-05,-1.73749e-07,1.11409e-10,-28911,8.48663], Tmin=(10,'K'), Tmax=(486.29,'K')), + NASAPolynomial(coeffs=[2.17892,0.0268667,-1.67502e-05,5.06353e-09,-5.90937e-13,-28847.7,14.6401], Tmin=(486.29,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-240.392,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (182.918,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-O': 1, 'H-N': 2, 'C-H': 2, 'Li-O': 1, 'C-N': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: The rotor scan has a barrier of 65.50 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 7], invalidation reason: Bond ([[1, 4]]) broke during the scan.The rotor scan has a barrier of 100.29 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) + + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li -0.36845226 -1.56229284 0.00477104 +O -1.21307816 -0.06130424 -0.00240389 +C -0.10078536 0.68805134 0.00220051 +N 1.13941843 -0.21967494 -0.00077473 +H -0.00047509 1.33422767 0.89566577 +H -0.00004944 1.34430440 -0.88374824 +H 1.72488458 -0.04035429 0.80443428 +H 1.71323168 -0.04938896 -0.81632012 +""", +) + +entry( + index = 8, + label = "[Li]OC=N", + molecule = +""" +1 O u0 p2 c0 {3,S} {4,S} +2 N u0 p1 c0 {3,D} {6,S} +3 C u0 p0 c0 {1,S} {2,D} {5,S} +4 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.95938,0.00239786,5.75123e-05,-1.09928e-07,6.4129e-11,-30837.7,7.46754], Tmin=(10,'K'), Tmax=(554.645,'K')), + NASAPolynomial(coeffs=[2.85015,0.0194241,-1.29458e-05,4.10256e-09,-4.94812e-13,-30853.5,10.9135], Tmin=(554.645,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-256.415,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (133.032,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'H-N': 1, 'C-H': 1, 'C=N': 1, 'Li-O': 1, 'C-O': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Bond ([[1, 4]]) broke during the scan.Bond ([[1, 2]]) broke during the scan.Significant difference observed between consecutive conformersSignificant difference observed between consecutive conformersCould not read energies + + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li -0.21902696 -1.56328323 -0.00000190 +O -1.14058366 0.06053324 0.00000992 +C 0.01701437 0.57313850 -0.00000253 +N 1.09003537 -0.17933616 -0.00000060 +H 0.09814440 1.67380590 -0.00000592 +H 1.94883938 0.34726104 -0.00000145 +""", +) + +entry( + index = 9, + label = "[Li]OCC", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 O u0 p2 c0 {1,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 Li u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.78527,0.0240446,-7.01043e-05,2.19126e-07,-2.15094e-10,-29415.9,9.52113], Tmin=(10,'K'), Tmax=(396.387,'K')), + NASAPolynomial(coeffs=[1.22624,0.0300511,-1.78431e-05,5.10522e-09,-5.65326e-13,-29057.4,21.4627], Tmin=(396.387,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-244.588,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (199.547,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 5, 'Li-O': 1, 'C-C': 1, 'C-O': 1} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 0.02 kJ/mol (set as a FreeRotor) +pivots: [3, 4], dihedral: [2, 3, 4, 7], rotor symmetry: 3, max scan energy: 15.00 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li 2.43610695 -0.64117775 -0.00171087 +O 1.00196542 0.05106032 0.00100417 +C -0.24728768 0.61468689 0.00329746 +C -1.35935388 -0.43034363 0.00018317 +H -0.39130442 1.26555266 0.88499490 +H -0.39195220 1.27140880 -0.87393420 +H -1.27757695 -1.07037351 0.88268601 +H -1.27812348 -1.06453984 -0.88657734 +H -2.34945561 0.03586853 0.00197986 +""", +) + +entry( + index = 10, + label = "[Li]OC[C]C", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 O u0 p2 c0 {1,S} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 Li u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.73327,0.0229466,3.09263e-05,-6.51172e-08,3.28838e-11,-34510.1,10.5621], Tmin=(10,'K'), Tmax=(663.667,'K')), + NASAPolynomial(coeffs=[2.36108,0.0389696,-2.28107e-05,6.46424e-09,-7.10939e-13,-34498.7,15.3332], Tmin=(663.667,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-286.965,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (270.22,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 7, 'C-C': 2, 'Li-O': 1, 'C-O': 1} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 0.02 kJ/mol (set as a FreeRotor) +pivots: [3, 4], dihedral: [2, 3, 4, 7], rotor symmetry: 3, max scan energy: 14.78 kJ/mol +pivots: [3, 5], dihedral: [2, 3, 5, 10], rotor symmetry: 3, max scan energy: 14.85 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li -2.71154165 -0.01425702 0.33598432 +O -1.17468615 -0.00604400 -0.08722836 +C 0.16374710 0.00110997 -0.39276185 +C 0.85529442 -1.25210410 0.14545363 +C 0.84149781 1.26237723 0.14415155 +H 0.30336422 0.00129875 -1.49078010 +H 0.37461763 -2.14587596 -0.25817720 +H 1.91653205 -1.28157414 -0.11871183 +H 0.76879355 -1.28246616 1.23600917 +H 0.75430984 1.29300690 1.23463858 +H 0.35134431 2.15046297 -0.26062779 +H 1.90243832 1.30306468 -0.11970275 +""", +) + +entry( + index = 11, + label = "[Li]OC[C][C]C", + molecule = +""" +1 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +6 Li u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.90132,0.0109021,0.000367825,-1.64377e-06,2.54824e-09,-39789.9,8.7177], Tmin=(10,'K'), Tmax=(162.25,'K')), + NASAPolynomial(coeffs=[2.13479,0.054455,-3.48385e-05,1.08053e-08,-1.28913e-12,-39732.6,14.0275], Tmin=(162.25,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-330.61,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (345.051,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 9, 'C-C': 3, 'Li-O': 1, 'C-O': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: not a torsional mode (angles = 179.93, 109.71 degrees) +pivots: [3, 4], dihedral: [2, 3, 4, 7], rotor symmetry: 3, max scan energy: 15.35 kJ/mol +pivots: [3, 5], dihedral: [2, 3, 5, 10], rotor symmetry: 3, max scan energy: 15.35 kJ/mol +pivots: [3, 6], dihedral: [2, 3, 6, 13], rotor symmetry: 3, max scan energy: 15.35 kJ/mol + + +External symmetry: 3, optical isomers: 1 + +Geometry: +Li 2.86193480 0.00146544 -0.00238292 +O 1.26648577 0.00148831 -0.00192426 +C -0.11092658 0.00019535 -0.00054832 +C -0.62943295 -0.56417428 -1.33040520 +C -0.62968387 1.43382917 0.17709789 +C -0.62659706 -0.87038080 1.15372616 +H -0.26019088 -1.58353894 -1.46715692 +H -1.72221245 -0.58315856 -1.37590546 +H -0.25950980 0.04505232 -2.15871115 +H -0.26479114 2.06205712 -0.63917655 +H -1.72245314 1.48189943 0.18857944 +H -0.25519190 1.84687705 1.11688292 +H -0.25569712 -0.47882422 2.10409062 +H -1.71925970 -0.90171220 1.19479269 +H -0.25551169 -1.89183175 1.03932454 +""", +) + +entry( + index = 12, + label = "[Li]OCtC", + molecule = +""" +1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,T} +3 C u0 p0 c0 {2,T} {5,S} +4 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.90844,0.00604744,6.35292e-05,-1.7051e-07,1.27253e-10,-1297.66,7.29513], Tmin=(10,'K'), Tmax=(486.906,'K')), + NASAPolynomial(coeffs=[5.43676,0.0113582,-7.87145e-06,2.61136e-09,-3.28999e-13,-1658.27,-1.15301], Tmin=(486.906,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-10.8082,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (108.088,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'Li-O': 1, 'C-H': 1, 'C-O': 1, 'C#C': 1} + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li -0.35884252 -1.51459863 -0.00000060 +O -1.15444060 0.26187038 0.00000082 +C 0.07224523 0.35647218 -0.00000101 +C 1.26365030 0.00906425 -0.00000033 +H 2.30248490 0.24706598 -0.00001198 +""", +) + +entry( + index = 13, + label = "[Li]ON", + molecule = +""" +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 O u0 p2 c0 {1,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 Li u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.06754,-0.00674233,8.50786e-05,-1.62332e-07,1.0051e-10,-8019.64,6.2681], Tmin=(10,'K'), Tmax=(520.598,'K')), + NASAPolynomial(coeffs=[3.00368,0.0136143,-8.67681e-06,2.67941e-09,-3.17129e-13,-8073.96,9.12058], Tmin=(520.598,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-66.6867,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (108.088,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'N-O': 1, 'Li-O': 1, 'H-N': 2} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Bond ([[1, 3]]) broke during the scan.Significant difference observed between consecutive conformersSignificant difference observed between consecutive conformersCould not read energies + + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li -0.98802110 -1.07093226 -0.00034366 +O -0.52794903 0.56266134 0.00010067 +N 0.67599675 -0.20341536 0.00007690 +H 1.22764743 0.06777622 0.80895387 +H 1.22805234 0.06840637 -0.80830535 +""", +) + +entry( + index = 14, + label = "[Li]ONC", + molecule = +""" +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 N u0 p1 c0 {1,S} {3,S} {7,S} +3 O u0 p2 c0 {2,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 Li u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.94426,0.00361654,8.68157e-05,-1.86241e-07,1.24574e-10,-9263.13,8.53808], Tmin=(10,'K'), Tmax=(476.292,'K')), + NASAPolynomial(coeffs=[2.62506,0.0254458,-1.57881e-05,4.76238e-09,-5.55815e-13,-9259.41,12.6439], Tmin=(476.292,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-77.03,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (178.761,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'H-N': 1, 'C-H': 3, 'Li-O': 1, 'N-O': 1, 'C-N': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: The rotor scan has a barrier of 40.04 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) +pivots: [3, 4], dihedral: [2, 3, 4, 6], rotor symmetry: 3, max scan energy: 13.50 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li 1.55364894 -0.93461118 0.49653840 +O 0.99418127 0.60300798 0.03328543 +N 0.00262445 -0.32533751 -0.37905790 +C -1.28441370 0.02722566 0.19931469 +H -0.08394086 -0.24091101 -1.38765376 +H -2.05876040 -0.63873575 -0.19298446 +H -1.23870027 -0.08988274 1.28345950 +H -1.54469616 1.06855863 -0.01782818 +""", +) + +entry( + index = 15, + label = "[Li]ON[C]C", + molecule = +""" +1 O u0 p2 c0 {2,S} {5,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 Li u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.79813,0.0201331,3.05763e-05,-5.84027e-08,2.68026e-11,-7532.34,10.0697], Tmin=(10,'K'), Tmax=(766.587,'K')), + NASAPolynomial(coeffs=[3.35818,0.0342042,-1.99983e-05,5.61797e-09,-6.1074e-13,-7810.88,9.81851], Tmin=(766.587,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-62.6365,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (245.277,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 6, 'C-N': 2, 'Li-O': 1, 'N-O': 1} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 0.18 kJ/mol (set as a FreeRotor) +pivots: [3, 4], dihedral: [2, 3, 4, 6], rotor symmetry: 3, max scan energy: 19.43 kJ/mol +pivots: [3, 5], dihedral: [2, 3, 5, 9], rotor symmetry: 3, max scan energy: 19.43 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li -2.67660670 -0.00411615 0.26863706 +O -1.12881978 -0.00193126 -0.08102896 +N 0.20771500 0.00041736 -0.43649438 +C 0.81784732 -1.18845336 0.11230360 +C 0.81354467 1.19162282 0.11198830 +H 1.88116311 -1.20592873 -0.13848781 +H 0.34227824 -2.06713381 -0.32491546 +H 0.70327976 -1.23783452 1.21048116 +H 1.87679210 1.21288130 -0.13878869 +H 0.33482673 2.06847560 -0.32546243 +H 0.69877246 1.24084738 1.21014755 +""", +) + +entry( + index = 16, + label = "[Li]ONO", + molecule = +""" +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,S} {6,S} +3 N u0 p1 c0 {1,S} {2,S} {5,S} +4 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.93143,0.00419504,6.65356e-05,-1.44751e-07,9.25028e-11,-17534.2,8.51206], Tmin=(10,'K'), Tmax=(537.987,'K')), + NASAPolynomial(coeffs=[4.16009,0.0173973,-1.18247e-05,3.84029e-09,-4.73444e-13,-17774.5,5.54635], Tmin=(537.987,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-145.811,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (133.032,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'N-O': 2, 'H-N': 1, 'H-O': 1, 'Li-O': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Another conformer for [Li]ONO exists which is 21.71 kJ/mol lower. +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 6], invalidation reason: + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li 0.78229900 -0.48363500 -0.98860400 +O 1.26097500 -0.28792100 0.65867800 +N 0.08335800 0.08383700 0.98864800 +O -0.86325700 0.10599900 -0.72282200 +H 0.01380900 1.12004900 0.99443600 +H -1.70006600 -0.29064700 -0.46647500 +""", +) + +entry( + index = 17, + label = "[Li]ON=O", + molecule = +""" +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 N u0 p1 c0 {1,S} {2,D} +4 Li u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.94597,0.00351547,4.35431e-05,-1.06826e-07,7.50278e-11,-22668.8,6.72101], Tmin=(10,'K'), Tmax=(498.207,'K')), + NASAPolynomial(coeffs=[4.33893,0.0104673,-7.81722e-06,2.61963e-09,-3.24698e-13,-22833.4,3.84016], Tmin=(498.207,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-188.492,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (83.1447,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'N-O': 1, 'Li-O': 1, 'N=O': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Bond ([[1, 4]]) broke during the scan.The rotor scan has a barrier of 82.08 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) + + +External symmetry: 2, optical isomers: 1 + +Geometry: +Li 0.00167253 -1.56651574 0.00000000 +O -1.04905971 -0.00548014 0.00000000 +N -0.00061034 0.68174164 0.00000000 +O 1.04916772 -0.00343814 0.00000000 +""", +) + +entry( + index = 18, + label = "[Li]N", + molecule = +""" +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 Li u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.96541,0.0021667,2.85603e-05,-6.7189e-08,4.5766e-11,3299.87,2.9137], Tmin=(10,'K'), Tmax=(522.598,'K')), + NASAPolynomial(coeffs=[4.51009,0.00558866,-3.04998e-06,9.30272e-10,-1.17229e-13,3139.28,-0.352375], Tmin=(522.598,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (27.4262,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (83.1447,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'Li-N': 1, 'H-N': 2} + +External symmetry: 2, optical isomers: 1 + +Geometry: +Li -1.40647173 0.00028944 0.00007673 +N 0.33083818 -0.00003900 0.00010084 +H 0.95249706 0.79904741 0.00061353 +H 0.95111847 -0.80020635 0.00061242 +""", +) + +entry( + index = 19, + label = "[Li]NC", + molecule = +""" +1 N u0 p1 c0 {2,S} {3,S} {7,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 Li u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.75569,0.0250946,-8.3018e-05,1.86333e-07,-1.4379e-10,6985.38,7.00171], Tmin=(10,'K'), Tmax=(452.751,'K')), + NASAPolynomial(coeffs=[2.7145,0.0186738,-9.99698e-06,2.6122e-09,-2.67638e-13,7239.75,12.9677], Tmin=(452.751,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (58.0761,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (153.818,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'H-N': 1, 'C-H': 3, 'Li-N': 1, 'C-N': 1} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 5], rotor symmetry: 1, max scan energy: 7.28 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +D 4 1 2 3 F +D 2 3 5 6 F +D 4 1 2 3 F +D 2 3 5 7 F + + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li 1.96298665 -0.54202406 0.00417884 +N 0.44856891 0.32006560 -0.00095947 +C -0.91649696 -0.16298433 0.00006451 +H 0.41265082 1.33263920 -0.00544698 +H -1.50254527 0.14130195 -0.88373213 +H -1.50391306 0.14894078 0.88028419 +H -0.93480561 -1.26068913 0.00480503 +""", +) + +entry( + index = 20, + label = "[Li]NCC", + molecule = +""" +1 N u0 p1 c0 {2,S} {4,S} {10,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.62017,0.0399853,-0.00012608,3.01413e-07,-2.52324e-10,2425.43,8.58931], Tmin=(10,'K'), Tmax=(417.684,'K')), + NASAPolynomial(coeffs=[2.21841,0.031708,-1.84195e-05,5.18401e-09,-5.66887e-13,2731.83,16.3943], Tmin=(417.684,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (20.1555,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (224.491,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'H-N': 1, 'C-H': 5, 'Li-N': 1, 'C-C': 1, 'C-N': 1} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 10.68 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +D 5 1 2 3 F +pivots: [3, 4], dihedral: [2, 3, 4, 8], rotor symmetry: 3, max scan energy: 16.23 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li 1.61598454 -1.46502765 0.00501984 +N 1.10985091 0.21136348 0.00059992 +C -0.24817169 0.70274217 -0.00063483 +C -1.23929028 -0.45268036 -0.00034931 +H 1.73535955 1.00720241 -0.00148437 +H -0.47588165 1.33467780 0.87628836 +H -0.47465311 1.33316429 -0.87892590 +H -1.09890369 -1.07791260 0.88965586 +H -1.09905264 -1.07834767 -0.88999954 +H -2.27680449 -0.11034948 -0.00015054 +""", +) + +entry( + index = 21, + label = "[Li]NC[C]C", + molecule = +""" +1 N u0 p1 c0 {2,S} {5,S} {13,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 Li u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.78448,0.01961,0.000114761,-3.48297e-07,3.34838e-10,-2456.87,10.1387], Tmin=(10,'K'), Tmax=(265.227,'K')), + NASAPolynomial(coeffs=[2.12315,0.0446652,-2.69402e-05,7.88019e-09,-8.92296e-13,-2368.75,15.9487], Tmin=(265.227,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-20.422,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (299.321,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'H-N': 1, 'C-H': 7, 'C-C': 2, 'Li-N': 1, 'C-N': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Significant difference observed between consecutive conformersSignificant difference observed between consecutive conformers But unable to propose troubleshooting methods. +pivots: [3, 4], dihedral: [2, 3, 4, 8], rotor symmetry: 3, max scan energy: 15.49 kJ/mol +pivots: [3, 5], dihedral: [2, 3, 5, 11], rotor symmetry: 3, max scan energy: 16.06 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li 2.45483180 0.27099901 -0.61232808 +N 0.97169478 0.82313474 0.14077283 +C -0.19964267 0.02205479 0.41281532 +C -1.46115558 0.55306777 -0.27487919 +C 0.05970171 -1.41688511 -0.02351438 +H 0.77939210 1.77269387 0.43704585 +H -0.42282929 -0.01726882 1.49587795 +H -1.31919390 0.55849098 -1.35993462 +H -1.66127930 1.58114795 0.03735614 +H -2.34557719 -0.04843032 -0.03890031 +H 0.93026876 -1.82796249 0.49925254 +H -0.78765735 -2.07474673 0.18318827 +H 0.24749137 -1.45363215 -1.10468196 +""", +) + +entry( + index = 22, + label = "[Li]NC[C][C]C", + molecule = +""" +1 N u0 p1 c0 {2,S} {6,S} {16,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +6 Li u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.76729,0.0193321,0.000231786,-7.11871e-07,6.70784e-10,-7276.62,10.1214], Tmin=(10,'K'), Tmax=(346.57,'K')), + NASAPolynomial(coeffs=[2.77075,0.0559341,-3.527e-05,1.08196e-08,-1.27943e-12,-7358.29,11.6983], Tmin=(346.57,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-60.4677,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (365.837,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 9, 'H-N': 1, 'C-C': 3, 'Li-N': 1, 'C-N': 1} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 3, max scan energy: 9.22 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +D 7 1 2 3 F +pivots: [3, 4], dihedral: [2, 3, 4, 8], rotor symmetry: 3, max scan energy: 17.01 kJ/mol +pivots: [3, 5], dihedral: [2, 3, 5, 11], rotor symmetry: 3, max scan energy: 16.37 kJ/mol +pivots: [3, 6], dihedral: [2, 3, 6, 14], rotor symmetry: 3, max scan energy: 16.39 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li -2.73622682 0.02689338 -0.28940168 +N -1.07322095 0.10498286 -0.83590572 +C 0.12105641 0.00323669 -0.02084057 +C -0.31244159 -0.18980885 1.43504264 +C 0.97597497 1.27840273 -0.11191641 +C 0.98725818 -1.19780420 -0.43629550 +H -0.78120309 0.23393216 -1.79865693 +H -0.90781695 -1.10461607 1.53521082 +H 0.53927609 -0.27769193 2.11389534 +H -0.91282522 0.66394743 1.76965791 +H 0.38940197 2.14388524 0.20470342 +H 1.88013143 1.22258381 0.50352922 +H 1.28473341 1.44822311 -1.14709888 +H 1.30184916 -1.08922422 -1.47794981 +H 1.88832702 -1.29695702 0.17821738 +H 0.40759704 -2.12061238 -0.36029317 +""", +) + +entry( + index = 23, + label = "[Li]NO", + molecule = +""" +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 O u0 p2 c0 {1,S} {5,S} +3 Li u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.95749,0.00237177,4.62145e-05,-8.64002e-08,4.75039e-11,-656.897,6.67509], Tmin=(10,'K'), Tmax=(614.483,'K')), + NASAPolynomial(coeffs=[3.5257,0.0156179,-1.15939e-05,3.95429e-09,-5.00369e-13,-800.846,6.94486], Tmin=(614.483,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-5.48116,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (103.931,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'N-O': 1, 'Li-N': 1, 'H-N': 1, 'H-O': 1} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 5], rotor symmetry: 1, max scan energy: 128.32 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +A 1 2 4 F +D 4 1 2 3 F +B 1 3 F + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li -0.25026662 -1.43006095 -0.01355181 +N -0.75661108 0.26820749 0.12277870 +O 0.73826025 0.10867040 -0.10801651 +H -0.99205942 0.96770621 -0.57414437 +H 1.13381725 0.58321059 0.62267065 +""", +) + +entry( + index = 24, + label = "[Li]N=O", + molecule = +""" +1 O u0 p2 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 Li u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.4681,0.00235635,2.23974e-05,-6.83578e-08,5.87588e-11,21637.1,5.7564], Tmin=(10,'K'), Tmax=(414.146,'K')), + NASAPolynomial(coeffs=[3.73483,0.00460715,-3.23769e-06,1.05083e-09,-1.28395e-13,21573.6,4.20496], Tmin=(414.146,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (179.901,'kJ/mol'), + Cp0 = (29.1007,'J/(mol*K)'), + CpInf = (54.0441,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'Li-N': 1, 'N=O': 1} + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li 0.00000000 -0.00012569 1.97167093 +N 0.00000000 0.00013181 0.24282062 +O 0.00000000 -0.00006820 -0.95188386 +""", +) + +entry( + index = 25, + label = "[Li]N=C", + molecule = +""" +1 N u0 p1 c0 {2,D} {3,S} +2 C u0 p0 c0 {1,D} {4,S} {5,S} +3 Li u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.83557,0.0141172,-2.70687e-05,4.40958e-08,-2.71128e-11,17218,4.88537], Tmin=(10,'K'), Tmax=(563.802,'K')), + NASAPolynomial(coeffs=[3.23751,0.0124767,-7.05137e-06,1.91751e-09,-2.03003e-13,17379,8.25719], Tmin=(563.802,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (143.149,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (108.088,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=N': 1, 'Li-N': 1, 'C-H': 2} + +External symmetry: 2, optical isomers: 1 + +Geometry: +Li 2.05213685 -0.00062105 -0.00039192 +N 0.33517664 0.00050873 0.00034250 +C -0.90883921 -0.00026548 -0.00018643 +H -1.52550321 0.92408078 -0.00046447 +H -1.52429411 -0.92539737 -0.00046062 +""", +) + +entry( + index = 26, + label = "[Li]S", + molecule = +""" +1 S u0 p2 c0 {2,S} {3,S} +2 Li u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.96923,0.0019845,1.99192e-05,-5.32821e-08,3.90783e-11,-5024.44,5.08461], Tmin=(10,'K'), Tmax=(504.914,'K')), + NASAPolynomial(coeffs=[4.66999,0.00286084,-1.78023e-06,5.82381e-10,-7.59105e-14,-5177.14,1.37135], Tmin=(504.914,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-41.7832,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (58.2013,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'Li-S': 1, 'H-S': 1} + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li 1.84021343 -0.04837003 0.00000000 +S -0.30984691 0.08578287 0.00000000 +H -0.56302646 -1.22984230 0.00000000 +""", +) + +entry( + index = 27, + label = "[Li]SCO", + molecule = +""" +1 S u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +4 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.8922,0.00779817,8.95013e-05,-2.45311e-07,1.97055e-10,-30224.6,8.95804], Tmin=(10,'K'), Tmax=(428.303,'K')), + NASAPolynomial(coeffs=[4.21973,0.0210282,-1.38803e-05,4.40133e-09,-5.31966e-13,-30402.1,5.91142], Tmin=(428.303,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-251.306,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (157.975,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'Li-S': 1, 'H-O': 1, 'C-H': 2, 'C-S': 1, 'C-O': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Bond ([[1, 4]]) broke during the scan.Bond ([[1, 2]]) broke during the scan.Significant difference observed between consecutive conformersBond ([[3, 5]]) broke during the scan.Bond ([[3, 6]]) broke during the scan.Significant difference observed between consecutive conformersCould not read energies +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 7], invalidation reason: Bond ([[1, 4]]) broke during the scan.Significant difference observed between consecutive conformersCould not read energies + + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li 0.27878656 -1.69162834 0.00065546 +S -1.17132577 -0.02830291 0.00050671 +C 0.42940315 0.77604316 0.00079031 +O 1.47927937 -0.25695500 -0.00090280 +H 0.57320394 1.38909316 -0.89157228 +H 0.57377620 1.38664850 0.89474598 +H 2.34843195 0.14509441 0.00125362 +""", +) + +entry( + index = 28, + label = "[Li]SCC", + molecule = +""" +1 S u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.49884,0.0535066,-0.000219761,5.11558e-07,-4.17968e-10,-7033.24,9.72394], Tmin=(10,'K'), Tmax=(407.226,'K')), + NASAPolynomial(coeffs=[3.30783,0.0267196,-1.55122e-05,4.33894e-09,-4.70525e-13,-6780.02,13.392], Tmin=(407.226,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-58.4932,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (199.547,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'Li-S': 1, 'C-H': 5, 'C-C': 1, 'C-S': 1} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 4.99 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +A 1 2 3 F +pivots: [3, 4], dihedral: [2, 3, 4, 7], rotor symmetry: 3, max scan energy: 19.24 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +A 1 2 3 F +D 1 2 3 6 F + + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li -0.68742196 -1.96161478 -0.00058951 +S -1.14721804 0.14470484 0.00073877 +C 0.56935598 0.75882025 0.00113963 +C 1.63788342 -0.32608314 -0.00030472 +H 0.70613436 1.39403171 0.87867155 +H 0.70582834 1.39603278 -0.87498393 +H 1.55709214 -0.95561089 -0.89532704 +H 2.64868479 0.09193209 -0.00012853 +H 1.55759998 -0.95750393 0.89343991 +""", +) + +entry( + index = 29, + label = "[Li]SC[C]C", + molecule = +""" +1 S u0 p2 c0 {2,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 Li u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.5658,0.0385261,-2.30346e-05,6.2452e-09,-5.18716e-13,-11193.1,12.0501], Tmin=(10,'K'), Tmax=(1345.47,'K')), + NASAPolynomial(coeffs=[9.41805,0.0248402,-1.19156e-05,2.78666e-09,-2.57144e-13,-13103.9,-19.169], Tmin=(1345.47,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-93.1063,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (270.22,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'Li-S': 1, 'C-H': 7, 'C-C': 2, 'C-S': 1} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 7.50 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +A 1 2 3 F +pivots: [3, 4], dihedral: [2, 3, 4, 7], rotor symmetry: 3, max scan energy: 15.82 kJ/mol +pivots: [3, 5], dihedral: [2, 3, 5, 10], rotor symmetry: 3, max scan energy: 22.00 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +A 1 2 3 F +D 1 2 3 6 F + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li 1.79291558 -1.37795421 -0.71661255 +S 1.22517642 0.54119316 0.08316653 +C -0.50250001 0.03234947 0.41600661 +C -1.48742786 0.93915620 -0.31105078 +C -0.76906447 -1.43050446 0.06805925 +H -0.65837890 0.14731660 1.49235103 +H -1.36026420 0.84981028 -1.39327832 +H -1.31600404 1.98209122 -0.04526828 +H -2.52260017 0.68238043 -0.06072795 +H -0.12041377 -2.10397876 0.64182724 +H -0.62799840 -1.60454468 -1.00872829 +H -1.79867568 -1.72460592 0.29254400 +""", +) + +entry( + index = 30, + label = "[Li]SC[C][C]C", + molecule = +""" +1 S u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +6 Li u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.84433,0.0179394,0.000365074,-1.91039e-06,3.45489e-09,-15900.5,10.4383], Tmin=(10,'K'), Tmax=(138.979,'K')), + NASAPolynomial(coeffs=[2.55488,0.0550514,-3.54726e-05,1.0981e-08,-1.30286e-12,-15864.6,14.1145], Tmin=(138.979,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-131.585,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (345.051,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 9, 'Li-S': 1, 'C-C': 3, 'C-S': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Significant difference observed between consecutive conformersSignificant difference observed between consecutive conformers But unable to propose troubleshooting methods. +pivots: [3, 4], dihedral: [2, 3, 4, 7], rotor symmetry: 3, max scan energy: 17.64 kJ/mol +pivots: [3, 5], dihedral: [2, 3, 5, 10], rotor symmetry: 3, max scan energy: 25.07 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +D 1 2 3 6 F +pivots: [3, 6], dihedral: [2, 3, 6, 13], rotor symmetry: 3, max scan energy: 17.61 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li 2.16443688 -1.35467533 -0.00864259 +S 1.32287116 0.62769299 0.00234900 +C -0.40316381 -0.01924756 0.00088266 +C -1.12724019 0.47505219 1.25338189 +C -0.42084178 -1.55199358 -0.00636865 +C -1.12968548 0.48692240 -1.24544900 +H -1.12395784 1.56502823 1.28693269 +H -0.63205552 0.11506763 2.15723878 +H -2.16812982 0.13159805 1.26548197 +H 0.06099877 -1.95944294 0.89298282 +H -1.44170237 -1.94681162 -0.00820000 +H 0.06081412 -1.95097535 -0.90964570 +H -0.63657046 0.13508970 -2.15364340 +H -1.12603172 1.57715255 -1.26893504 +H -2.17074730 0.14399217 -1.25855422 +""", +) + +entry( + index = 31, + label = "[Li]SC=C", + molecule = +""" +1 S u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,D} {5,S} +3 C u0 p0 c0 {2,D} {6,S} {7,S} +4 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.92886,0.00430196,7.78626e-05,-1.62001e-07,1.00569e-10,2500.95,9.08026], Tmin=(10,'K'), Tmax=(543.589,'K')), + NASAPolynomial(coeffs=[3.65195,0.0220752,-1.46027e-05,4.65231e-09,-5.67332e-13,2298.58,8.10899], Tmin=(543.589,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (20.7683,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (157.975,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'Li-S': 1, 'C-H': 3, 'C=C': 1, 'C-S': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Bond ([[1, 3]]) broke during the scan.Significant difference observed between consecutive conformersCould not read energies + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li 0.18764375 -1.56410673 -0.58847555 +S -1.13003828 0.04129951 0.10795744 +C 0.49181862 0.56039237 -0.20932413 +C 1.62663410 -0.04363065 0.21154974 +H 0.60396805 1.41189094 -0.87907260 +H 2.60169528 0.32167451 -0.08607324 +H 1.60359184 -0.80227916 0.99431113 +""", +) + +entry( + index = 32, + label = "[Li]SN", + molecule = +""" +1 S u0 p2 c0 {2,S} {3,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 Li u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.86795,0.0136551,5.49188e-05,-3.78791e-07,6.01432e-10,7665.68,8.66585], Tmin=(10,'K'), Tmax=(247.545,'K')), + NASAPolynomial(coeffs=[4.86864,0.0106547,-6.70005e-06,2.06665e-09,-2.46446e-13,7575.78,4.42022], Tmin=(247.545,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (63.7445,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (108.088,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'Li-S': 1, 'H-N': 2, 'N-S': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Another conformer for [Li]SN exists which is 83.29 kJ/mol lower. + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li 1.04076200 -0.38737400 -0.87679900 +S 0.45758300 -0.24224900 1.18888400 +N -0.72130000 -0.63280300 -0.18154200 +H -1.27126800 -1.43657500 0.10637700 +H -1.41661900 0.10568800 -0.23413900 +""", +) + +entry( + index = 33, + label = "[Li]SN=C", + molecule = +""" +1 S u0 p2 c0 {2,S} {4,S} +2 N u0 p1 c0 {1,S} {3,D} +3 C u0 p0 c0 {2,D} {5,S} {6,S} +4 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.92621,0.00466929,6.99747e-05,-1.60834e-07,1.08471e-10,8556.62,8.48291], Tmin=(10,'K'), Tmax=(511.693,'K')), + NASAPolynomial(coeffs=[4.29065,0.0171246,-1.1401e-05,3.63868e-09,-4.43848e-13,8318.97,5.01108], Tmin=(511.693,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (71.1229,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (133.032,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'Li-S': 1, 'C-H': 2, 'N-S': 1, 'C=N': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Bond ([[1, 3]]) broke during the scan.Significant difference observed between consecutive conformersThe rotor scan has a barrier of 138.52 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) + + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li -0.76054662 -1.78206555 -0.00025050 +S -0.98177750 0.37562634 -0.00027218 +N 0.54999775 -0.41890920 0.00038152 +C 1.64484665 0.21711815 0.00005330 +H 1.68565157 1.30691733 -0.00057744 +H 2.57736986 -0.34316397 0.00046950 +""", +) + +entry( + index = 34, + label = "[Li]OF", + molecule = +""" +1 F u0 p3 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 Li u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.97289,0.00151717,2.14505e-05,-4.36551e-08,2.49619e-11,-18961.9,6.11105], Tmin=(10,'K'), Tmax=(622.356,'K')), + NASAPolynomial(coeffs=[4.37156,0.0056672,-4.73002e-06,1.71945e-09,-2.26496e-13,-19141.5,3.33237], Tmin=(622.356,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-157.67,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (58.2013,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'F-O': 1, 'Li-O': 1} + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li -0.28178101 -1.32304336 0.00000000 +O -0.73597575 0.34414156 0.00000000 +F 0.74813147 0.13498904 0.00000000 +""", +) + +entry( + index = 35, + label = "[Li]SF", + molecule = +""" +1 S u0 p2 c0 {2,S} {3,S} +2 F u0 p3 c0 {1,S} +3 Li u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.95384,0.00280435,2.72334e-05,-6.81514e-08,4.56486e-11,-21760.7,7.30813], Tmin=(10,'K'), Tmax=(556.768,'K')), + NASAPolynomial(coeffs=[5.16776,0.00417422,-3.64379e-06,1.37341e-09,-1.86282e-13,-22052.3,0.757931], Tmin=(556.768,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-180.945,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (58.2013,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'Li-S': 1, 'F-S': 1} + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li 0.96605948 -1.35611184 0.00000000 +S -0.72877559 0.00000077 0.00000000 +F 0.97609576 0.45192224 0.00000000 +""", +) + +entry( + index = 36, + label = "[Li]CF", + molecule = +""" +1 F u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 Li u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.96463,0.00205501,4.29664e-05,-8.25515e-08,4.77158e-11,-12858.9,6.14446], Tmin=(10,'K'), Tmax=(574.338,'K')), + NASAPolynomial(coeffs=[3.45782,0.0138113,-9.2231e-06,2.96729e-09,-3.64951e-13,-12936.4,7.12723], Tmin=(574.338,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-106.93,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (108.088,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 2, 'C-Li': 1, 'C-F': 1} + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li 0.78875895 -1.26230068 -0.00000378 +C -0.81253265 -0.20611869 -0.00000032 +F 0.56674405 0.50635509 0.00000123 +H -1.29297042 0.23237741 0.87951583 +H -1.29297777 0.23239105 -0.87950541 +""", +) + +entry( + index = 37, + label = "[Li]NF", + molecule = +""" +1 F u0 p3 c0 {2,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 Li u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.94679,0.00326668,3.8803e-05,-9.18807e-08,6.10458e-11,-1701.95,6.92076], Tmin=(10,'K'), Tmax=(542.866,'K')), + NASAPolynomial(coeffs=[4.91158,0.00774086,-5.5649e-06,1.90934e-09,-2.46547e-13,-1977.38,1.2836], Tmin=(542.866,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-14.1689,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (83.1447,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'F-N': 1, 'Li-N': 1, 'H-N': 1} + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li 0.23915542 -1.37812794 -0.08666808 +N -0.83473293 0.04631866 0.10553332 +F 0.69695868 0.33887421 0.00779278 +H -1.14747481 0.75907386 -0.54888403 +""", +) + +entry( + index = 38, + label = "[Li]OCl", + molecule = +""" +1 Cl u0 p3 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 Li u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.95829,0.00259676,2.61742e-05,-6.63014e-08,4.55758e-11,-14993.4,7.32524], Tmin=(10,'K'), Tmax=(535.706,'K')), + NASAPolynomial(coeffs=[4.85891,0.00458765,-3.80467e-06,1.37637e-09,-1.80696e-13,-15215,2.37513], Tmin=(535.706,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-124.676,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (58.2013,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'Li-O': 1, 'Cl-O': 1} + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li 1.35765610 -1.11799864 0.00000000 +O 0.90479866 0.54180390 0.00000000 +Cl -0.66455821 -0.05825920 0.00000000 +""", +) + +entry( + index = 39, + label = "[Li]SCl", + molecule = +""" +1 Cl u0 p3 c0 {2,S} +2 S u0 p2 c0 {1,S} {3,S} +3 Li u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.9362,0.0042017,3.17685e-05,-9.58769e-08,7.41529e-11,-8677.42,8.46994], Tmin=(10,'K'), Tmax=(495.637,'K')), + NASAPolynomial(coeffs=[5.57844,0.00330892,-2.93818e-06,1.12325e-09,-1.54172e-13,-8992.04,0.168209], Tmin=(495.637,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-72.162,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (58.2013,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'Li-S': 1, 'Cl-S': 1} + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li -0.18880380 -1.80425630 0.00000000 +S -1.06494774 0.19788486 0.00000000 +Cl 1.03481837 0.13141394 0.00000000 +""", +) + +entry( + index = 40, + label = "[Li]CCl", + molecule = +""" +1 Cl u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 Li u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.94669,0.00326586,4.96105e-05,-1.09345e-07,7.04923e-11,2769.05,7.39322], Tmin=(10,'K'), Tmax=(537.868,'K')), + NASAPolynomial(coeffs=[4.30521,0.0122857,-8.13399e-06,2.62124e-09,-3.24419e-13,2561.44,4.3145], Tmin=(537.868,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (23.005,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (108.088,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 2, 'C-Cl': 1, 'C-Li': 1} + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li -0.79606620 -1.60413228 0.00000353 +C -1.17653716 0.30468298 -0.00000047 +Cl 0.71209628 0.06430976 -0.00000113 +H -1.33061324 0.93520334 0.87825624 +H -1.33061347 0.93519383 -0.87826379 +""", +) + +entry( + index = 41, + label = "[Li]NCl", + molecule = +""" +1 Cl u0 p3 c0 {2,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 Li u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.78011,0.0163735,-2.54291e-05,2.0587e-08,-6.5366e-12,8262.31,7.83001], Tmin=(10,'K'), Tmax=(857.511,'K')), + NASAPolynomial(coeffs=[5.7345,0.0054805,-3.26705e-06,9.41391e-10,-1.0478e-13,7992.44,-0.917548], Tmin=(857.511,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (68.661,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (83.1447,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'Li-N': 1, 'H-N': 1, 'Cl-N': 1} + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li 1.30079309 -1.27714568 0.00001663 +N 1.01538898 0.44050103 0.00816985 +Cl -0.70181358 -0.04379631 -0.00045737 +H 0.96968632 1.44815314 0.01792993 +""", +) + +entry( + index = 42, + label = "[Li]Cl", + molecule = +""" +1 Cl u0 p3 c0 {2,S} +2 Li u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.49072,0.000510289,7.22654e-06,-1.44343e-08,8.06337e-12,-24640.6,5.33178], Tmin=(10,'K'), Tmax=(639.248,'K')), + NASAPolynomial(coeffs=[3.63926,0.00194116,-1.66945e-06,6.19299e-10,-8.2738e-14,-24707.9,4.30445], Tmin=(639.248,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-204.878,'kJ/mol'), + Cp0 = (29.1007,'J/(mol*K)'), + CpInf = (37.4151,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'Cl-Li': 1} + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li 0.00000000 0.00000000 1.72751370 +Cl 0.00000000 0.00000000 -0.30505318 +""", +) + +entry( + index = 43, + label = "[Li][H]", + molecule = +""" +1 Li u0 p0 c0 {2,S} +2 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.51626,-0.00091266,5.1131e-06,-5.12269e-09,1.6301e-12,15869.3,0.594612], Tmin=(10,'K'), Tmax=(1005.64,'K')), + NASAPolynomial(coeffs=[3.0417,0.00220199,-1.36295e-06,3.83801e-10,-4.04353e-14,15902.7,2.57825], Tmin=(1005.64,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (131.949,'kJ/mol'), + Cp0 = (29.1007,'J/(mol*K)'), + CpInf = (37.4151,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'H-Li': 1} + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li 0.00000000 0.00000000 0.40139205 +H 0.00000000 0.00000000 -1.20440546 +""", +) + +entry( + index = 44, + label = "[Li]", + molecule = +""" +multiplicity 2 +1 Li u1 p0 c0 +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.5,1.99051e-15,-1.1909e-17,2.10806e-20,-1.11018e-23,18206.2,2.43319], Tmin=(10,'K'), Tmax=(794.005,'K')), + NASAPolynomial(coeffs=[2.5,1.52667e-14,-1.58445e-17,6.63089e-21,-9.62112e-25,18206.2,2.43319], Tmin=(794.005,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (151.375,'kJ/mol'), + Cp0 = (20.7862,'J/(mol*K)'), + CpInf = (20.7862,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +External symmetry: 1, optical isomers: 1 + +Geometry: +Li 0.00000000 0.00000000 0.00000000 +""", +) + +entry( + index = 45, + label = "[Li]OC[=O]OCCOC[=O]O[Li]", + molecule = +""" +1 O u0 p2 c0 {7,S} {9,S} +2 O u0 p2 c0 {8,S} {10,S} +3 O u0 p2 c0 {9,S} {11,S} +4 O u0 p2 c0 {10,S} {12,S} +5 O u0 p2 c0 {9,D} +6 O u0 p2 c0 {10,D} +7 C u0 p0 c0 {1,S} {8,S} {13,S} {14,S} +8 C u0 p0 c0 {2,S} {7,S} {15,S} {16,S} +9 C u0 p0 c0 {1,S} {3,S} {5,D} +10 C u0 p0 c0 {2,S} {4,S} {6,D} +11 Li u0 p0 c0 {3,S} +12 Li u0 p0 c0 {4,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.02414,0.103814,-0.000292517,6.71916e-07,-6.19555e-10,-169644,15.8603], Tmin=(10,'K'), Tmax=(333.103,'K')), + NASAPolynomial(coeffs=[4.47088,0.0679554,-4.77992e-05,1.55411e-08,-1.89673e-12,-169638,12.0104], Tmin=(333.103,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-1410.5,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (382.466,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-O': 6, 'C-H': 4, 'C-C': 1, 'C=O': 2, 'Li-O': 2} +1D rotors: +* Invalidated! pivots: [1, 9], dihedral: [7, 1, 9, 3], invalidation reason: +* Invalidated! pivots: [1, 7], dihedral: [9, 1, 7, 8], invalidation reason: +* Invalidated! pivots: [2, 8], dihedral: [10, 2, 8, 7], invalidation reason: +* Invalidated! pivots: [2, 10], dihedral: [8, 2, 10, 4], invalidation reason: +* Invalidated! pivots: [3, 9], dihedral: [11, 3, 9, 1], invalidation reason: +* Invalidated! pivots: [4, 10], dihedral: [12, 4, 10, 2], invalidation reason: +* Invalidated! pivots: [7, 8], dihedral: [1, 7, 8, 2], invalidation reason: + + +External symmetry: 2, optical isomers: 2 + +Geometry: +O 1.37017030 0.02453650 -0.44921343 +O -1.37018702 0.02467348 0.44919853 +O 3.22259060 1.20269315 -0.70381243 +O -3.22259963 1.20290691 0.70349751 +O 3.23165578 -0.49928758 0.70903761 +O -3.23168837 -0.49946086 -0.70888619 +C 0.72356538 -1.06329890 0.20366887 +C -0.72359509 -1.06334590 -0.20339051 +C 2.65027770 0.24357038 -0.13174025 +C -2.65029634 0.24362725 0.13167885 +Li 4.64415594 0.66290389 0.35000533 +Li -4.64419102 0.66281320 -0.35013117 +H 1.18960780 -2.00439462 -0.09952669 +H 0.82400598 -0.96477922 1.28550026 +H -0.82403405 -0.96511718 -1.28524856 +H -1.18964718 -2.00435397 0.10006128 +""", +) + +entry( + index = 46, + label = "COC[C]=O", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 O u0 p2 c0 {1,S} {2,S} +4 C u1 p0 c0 {1,S} {10,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 O u0 p2 c0 {4,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.58917,0.0393521,-7.71792e-05,1.31457e-07,-9.06867e-11,-18151.1,11.9913], Tmin=(10,'K'), Tmax=(463.323,'K')), + NASAPolynomial(coeffs=[3.70315,0.0296502,-1.7546e-05,5.04086e-09,-5.62375e-13,-18068.1,12.5389], Tmin=(463.323,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-150.931,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (220.334,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=O': 1, 'C-O': 2, 'C-H': 5, 'C-C': 1} +1D rotors: +pivots: [1, 2], dihedral: [6, 1, 2, 3], rotor symmetry: 3, max scan energy: 7.69 kJ/mol +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 22.33 kJ/mol +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 16.94 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 1.52454918 -0.70315970 -0.20576432 +O 0.96687208 0.37619807 0.51318571 +C -0.07387347 1.02104926 -0.14295523 +C -1.39447419 0.25414823 -0.21448360 +O -1.62233903 -0.83983060 0.14505765 +H 1.87287564 -0.37682919 -1.19368537 +H 0.80629766 -1.51900371 -0.32753683 +H 2.37561449 -1.06064712 0.37056812 +H -0.28712589 1.94920257 0.39010203 +H 0.17739724 1.28353065 -1.18093063 +""", +) + +entry( + index = 47, + label = "COOC", + molecule = +""" +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.74164,0.0247839,-2.796e-05,6.14152e-08,-5.18572e-11,-16671.9,8.82895], Tmin=(10,'K'), Tmax=(481.425,'K')), + NASAPolynomial(coeffs=[1.77638,0.0313032,-1.77094e-05,4.89692e-09,-5.29443e-13,-16369,18.0542], Tmin=(481.425,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-138.626,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (224.491,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'O-O': 1, 'C-H': 6, 'C-O': 2} +1D rotors: +pivots: [1, 2], dihedral: [5, 1, 2, 3], rotor symmetry: 3, max scan energy: 11.61 kJ/mol +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Another conformer for COOC exists which is 2.80 kJ/mol lower.Another conformer for COOC exists which is 2.80 kJ/mol lower. But unable to propose troubleshooting methods. +pivots: [3, 4], dihedral: [2, 3, 4, 8], rotor symmetry: 3, max scan energy: 11.61 kJ/mol + + +External symmetry: 2, optical isomers: 2 + +Geometry: +C -1.59209117 0.30222051 0.11266043 +O -0.53186277 -0.41575504 -0.47222367 +O 0.53214351 -0.41445506 0.47381881 +C 1.59218194 0.30207013 -0.11317734 +H -1.31556668 1.34419893 0.30311311 +H -2.39808533 0.26654816 -0.62117039 +H -1.92098953 -0.16808241 1.04301696 +H 1.31560137 1.34362128 -0.30588707 +H 1.92049745 -0.17038552 -1.04264632 +H 2.39852656 0.26798682 0.62032549 +""", +) + +entry( + index = 48, + label = "CC=NN=C=C", + molecule = +""" +1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {4,D} {10,S} +3 C u0 p0 c0 {5,D} {11,S} {12,S} +4 N u0 p1 c0 {2,D} {6,S} +5 C u0 p0 c0 {3,D} {6,D} +6 N u0 p1 c0 {4,S} {5,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.94457,0.00784253,0.000529295,-3.9487e-06,1.00457e-08,39143.9,7.6517], Tmin=(10,'K'), Tmax=(121.276,'K')), + NASAPolynomial(coeffs=[3.40906,0.0390093,-2.32193e-05,6.68639e-09,-7.46157e-13,39146.9,8.69601], Tmin=(121.276,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (330.207,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (274.378,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'N-N': 1, 'C=C': 1, 'C=N': 2, 'C-H': 6, 'C-C': 1} +1D rotors: +pivots: [1, 2], dihedral: [7, 1, 2, 3], rotor symmetry: 3, max scan energy: 6.86 kJ/mol +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 38.71 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +C 2.83326000 -0.35873388 0.00231359 +C 1.53723237 0.36875040 0.00750499 +N 0.43932621 -0.26499658 0.00317261 +N -0.66469691 0.61797193 0.00968460 +C -1.77653920 0.10501364 0.00642305 +C -3.00202346 -0.33121514 0.00372653 +H 3.42114023 -0.07433115 -0.87380901 +H 2.66843379 -1.43456147 -0.00589485 +H 3.42068452 -0.08767453 0.88296867 +H 1.53794801 1.46116858 0.01520770 +H -3.51353241 -0.51253660 -0.93136338 +H -3.51288964 -0.52605713 0.93644405 +""", +) + +entry( + index = 49, + label = "[Li]C[=[N]]C", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,D} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 N u1 p1 c0 {2,D} +7 Li u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.79848,0.0195546,-2.5499e-05,4.66577e-08,-3.74607e-11,22151.5,8.57555], Tmin=(10,'K'), Tmax=(447.335,'K')), + NASAPolynomial(coeffs=[3.20837,0.020194,-1.20936e-05,3.50603e-09,-3.93814e-13,22250.7,11.4664], Tmin=(447.335,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (184.171,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (153.818,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-Li': 1, 'C=N': 1, 'C-H': 3, 'C-C': 1} +1D rotors: +pivots: [2, 4], dihedral: [1, 2, 4, 5], rotor symmetry: 3, max scan energy: 2.39 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +D 3 1 2 4 F + + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li 1.96568996 0.94202967 0.00000943 +C 0.11316808 0.17495837 0.00000359 +N 1.00811240 -0.64923136 -0.00001912 +C -1.38930925 0.07841579 0.00000052 +H -1.79253160 0.58353246 -0.87866633 +H -1.71387385 -0.96619628 -0.00010567 +H -1.79251501 0.58334495 0.87878357 +""", +) + +entry( + index = 50, + label = "[Li]N=C[C[=N[Li]]C]C", + molecule = +""" +1 N u0 p1 c0 {5,D} {7,S} +2 N u0 p1 c0 {6,D} {8,S} +3 C u0 p0 c0 {6,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {1,D} {4,S} {6,S} +6 C u0 p0 c0 {2,D} {3,S} {5,S} +7 Li u0 p0 c0 {1,S} +8 Li u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.61411,0.0448151,0.000329152,-2.40442e-06,4.65119e-09,19630.3,11.7343], Tmin=(10,'K'), Tmax=(192.34,'K')), + NASAPolynomial(coeffs=[5.53764,0.047917,-3.11988e-05,9.74711e-09,-1.16596e-12,19476.5,3.55261], Tmin=(192.34,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (163.615,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (324.264,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'Li-N': 2, 'C=N': 2, 'C-H': 6, 'C-C': 3} +1D rotors: +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: Bond ([[2, 6]]) broke during the scan.Bond ([[2, 6]]) broke during the scan. But unable to propose troubleshooting methods. +pivots: [3, 8], dihedral: [2, 3, 8, 12], rotor symmetry: 3, max scan energy: 6.54 kJ/mol +pivots: [4, 7], dihedral: [3, 4, 7, 9], rotor symmetry: 3, max scan energy: 6.99 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li 3.35625317 0.25955942 0.00252948 +N 1.59389128 0.51766937 0.00061826 +C 0.55173688 -0.21054690 -0.00001378 +C -0.90105501 0.38205921 -0.00029014 +N -1.11442738 1.61680660 -0.00130639 +Li 0.63354323 2.23782359 -0.00078634 +C -2.03134944 -0.65700367 0.00089531 +C 0.65123878 -1.73320859 -0.00093392 +H -2.00472939 -1.30626604 0.88264473 +H -2.00452419 -1.30883504 -0.87893773 +H -2.97290980 -0.11096520 0.00003468 +H 0.15749556 -2.16280143 0.87422009 +H 0.15915749 -2.16139026 -0.87773168 +H 1.69817150 -2.04709017 -0.00024671 +""", +) + +entry( + index = 51, + label = "O=C1OC[F]C[C2OC[=O]OC2F]O1", + molecule = +""" +1 F u0 p3 c0 {11,S} +2 F u0 p3 c0 {12,S} +3 O u0 p2 c0 {10,S} {14,S} +4 O u0 p2 c0 {9,S} {13,S} +5 O u0 p2 c0 {11,S} {13,S} +6 O u0 p2 c0 {12,S} {14,S} +7 O u0 p2 c0 {13,D} +8 O u0 p2 c0 {14,D} +9 C u0 p0 c0 {4,S} {10,S} {11,S} {15,S} +10 C u0 p0 c0 {3,S} {9,S} {12,S} {16,S} +11 C u0 p0 c0 {1,S} {5,S} {9,S} {17,S} +12 C u0 p0 c0 {2,S} {6,S} {10,S} {18,S} +13 C u0 p0 c0 {4,S} {5,S} {7,D} +14 C u0 p0 c0 {3,S} {6,S} {8,D} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {10,S} +17 H u0 p0 c0 {11,S} +18 H u0 p0 c0 {12,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.59266,0.0630034,7.9642e-06,-6.06764e-08,2.90658e-11,-176238,15.7533], Tmin=(10,'K'), Tmax=(918.212,'K')), + NASAPolynomial(coeffs=[13.6715,0.0533287,-3.21522e-05,9.05153e-09,-9.73366e-13,-179532,-39.869], Tmin=(918.212,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-1465.23,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (428.195,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-O': 8, 'C-H': 4, 'C=O': 2, 'C-C': 3, 'C-F': 2} +1D rotors: +pivots: [6, 7], dihedral: [4, 6, 7, 8], rotor symmetry: 1, max scan energy: 47.92 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +O 3.47782632 -1.47126749 0.01248048 +C 2.59633230 -0.69203753 -0.00534763 +O 2.55022507 0.45907404 0.72086415 +C 1.46571760 1.23793555 0.32825502 +F 1.89598771 2.21604152 -0.51560207 +C 0.57345732 0.24944153 -0.42165969 +C -0.57480248 -0.28314943 0.42587990 +O -1.44268235 0.78832938 0.75093152 +C -2.57427949 0.70548143 0.00961398 +O -3.43708527 1.50531053 -0.00852628 +O -2.54691434 -0.43795888 -0.73061533 +C -1.48542869 -1.24637234 -0.33401195 +F -1.94656991 -2.21706013 0.50210748 +O 1.45783819 -0.81218932 -0.73167709 +H 1.01591428 1.71070959 1.20008047 +H 0.20326334 0.69496063 -1.34672860 +H -0.20758872 -0.74458360 1.34400398 +H -1.04209052 -1.72647225 -1.20530797 +""", +) + +entry( + index = 52, + label = "[Li]OC[C][OC]OC", + molecule = +""" +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {4,S} {7,S} +3 O u0 p2 c0 {4,S} {8,S} +4 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} +5 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +7 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +8 Li u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.44905,0.0604563,-3.61679e-05,1.03733e-08,-1.12735e-12,-82209.2,12.3636], Tmin=(10,'K'), Tmax=(1690.05,'K')), + NASAPolynomial(coeffs=[21.1052,0.0240563,-8.6438e-06,1.40255e-09,-7.94197e-14,-88946.7,-84.3593], Tmin=(1690.05,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-683.601,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (407.409,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-O': 5, 'C-H': 9, 'Li-O': 1, 'C-C': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 9], invalidation reason: +* Invalidated! pivots: [3, 5], dihedral: [2, 3, 5, 6], invalidation reason: Another conformer for [Li]OC[C][OC]OC exists which is 6.57 kJ/mol lower. +* Invalidated! pivots: [3, 7], dihedral: [2, 3, 7, 8], invalidation reason: +* Invalidated! pivots: [5, 6], dihedral: [3, 5, 6, 12], invalidation reason: +* Invalidated! pivots: [7, 8], dihedral: [3, 7, 8, 15], invalidation reason: + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li 0.40156800 -1.87080400 1.00286800 +O -0.82913100 -1.53970700 -0.23768700 +C -0.28883000 -0.38286800 -0.55196400 +C 0.19937000 -0.32841500 -2.00068700 +O -1.10856900 0.77919100 -0.42352600 +C -1.86947100 0.86182200 0.77321800 +O 0.88772600 -0.20298800 0.37557800 +C 1.66221600 0.98815600 0.31836500 +H -0.65320500 -0.54047100 -2.64651500 +H 0.60309700 0.65026400 -2.26856700 +H 0.95963700 -1.09593700 -2.15924100 +H -2.49890200 -0.02207500 0.90129700 +H -1.22728500 0.97710000 1.65729400 +H -2.49308900 1.75148300 0.67525500 +H 1.00886800 1.86210400 0.26201300 +H 2.33547000 0.98368700 -0.54581100 +H 2.26032900 1.04116100 1.23084300 +""", +) + +entry( + index = 53, + label = "CCOCOC", + molecule = +""" +1 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {5,S} {6,S} {12,S} {13,S} +4 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} +5 O u0 p2 c0 {1,S} {3,S} +6 O u0 p2 c0 {3,S} {4,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.42389,0.0501061,-4.2517e-05,4.75336e-08,-2.96342e-11,-49190.7,11.6323], Tmin=(10,'K'), Tmax=(554.594,'K')), + NASAPolynomial(coeffs=[1.92026,0.0533454,-3.07074e-05,8.60971e-09,-9.41279e-13,-48907,19.0545], Tmin=(554.594,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-409.037,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (365.837,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-O': 4, 'C-H': 10, 'C-C': 1} +1D rotors: +pivots: [1, 2], dihedral: [7, 1, 2, 3], rotor symmetry: 3, max scan energy: 12.52 kJ/mol +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 22.47 kJ/mol +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: Significant difference observed between consecutive conformersSignificant difference observed between consecutive conformers But unable to propose troubleshooting methods. +pivots: [4, 5], dihedral: [3, 4, 5, 6], rotor symmetry: 1, max scan energy: 37.86 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +D 2 3 4 13 F +pivots: [5, 6], dihedral: [4, 5, 6, 14], rotor symmetry: 3, max scan energy: 6.52 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -2.58109122 -0.52464820 0.09677029 +C -1.33439451 0.09980652 -0.48330070 +O -0.44061397 0.38375414 0.57960362 +C 0.74534084 0.98959267 0.17334095 +O 1.57735668 0.15544702 -0.57221781 +C 2.09143405 -0.93097311 0.16591329 +H -3.05557124 0.15178937 0.80894065 +H -2.33776717 -1.45278309 0.61597157 +H -3.29613630 -0.75065533 -0.69608600 +H -1.57475976 1.03215619 -1.01330904 +H -0.85805032 -0.57452354 -1.20317506 +H 0.54417297 1.85267348 -0.47210653 +H 1.24204052 1.31078470 1.09679732 +H 1.29692944 -1.60604690 0.49685895 +H 2.64373154 -0.58030747 1.04674250 +H 2.77206062 -1.47106564 -0.49011292 +""", +) + +entry( + index = 54, + label = "[Li]C[C]O", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 O u0 p2 c0 {1,S} {9,S} +4 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.89546,0.00713784,0.000114827,-2.83821e-07,2.1144e-10,-11954.9,8.73078], Tmin=(10,'K'), Tmax=(451.784,'K')), + NASAPolynomial(coeffs=[3.74015,0.0277244,-1.73084e-05,5.28623e-09,-6.25026e-13,-12136.9,7.1868], Tmin=(451.784,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-99.4109,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (203.705,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'H-O': 1, 'C-Li': 1, 'C-O': 1, 'C-H': 4, 'C-C': 1} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 6], rotor symmetry: 3, max scan energy: 14.94 kJ/mol +* Invalidated! pivots: [2, 4], dihedral: [1, 2, 4, 9], invalidation reason: Bond ([[1, 4]]) broke during the scan.The rotor scan has a barrier of 118.42 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li 1.51130316 1.13974463 -0.47627180 +C -0.04710135 0.40942993 0.42232421 +C -1.35770766 -0.02307017 -0.19373844 +O 1.04420800 -0.52302945 -0.05396273 +H -0.09946961 0.27058895 1.50887369 +H -1.36611369 0.08223697 -1.28359894 +H -1.63734773 -1.06785396 0.03303722 +H -2.16122966 0.60950544 0.19376770 +H 0.80638236 -1.44815506 0.03473798 +""", +) + +entry( + index = 55, + label = "[CH2]OCOCC", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {5,S} {6,S} {12,S} {13,S} +4 C u1 p0 c0 {6,S} {14,S} {15,S} +5 O u0 p2 c0 {1,S} {3,S} +6 O u0 p2 c0 {3,S} {4,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.27876,0.0577743,-5.13329e-05,2.8584e-08,-7.39031e-12,-26492.2,12.8536], Tmin=(10,'K'), Tmax=(816.594,'K')), + NASAPolynomial(coeffs=[6.23374,0.0432997,-2.47445e-05,6.87732e-09,-7.44817e-13,-26974.8,-0.803774], Tmin=(816.594,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-220.364,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (336.736,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-O': 4, 'C-H': 9, 'C-C': 1} +1D rotors: +pivots: [1, 2], dihedral: [7, 1, 2, 3], rotor symmetry: 1, max scan energy: 24.61 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +D 8 7 1 2 F +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 45.53 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +D 3 4 5 6 F +D 2 3 4 5 F +D 8 1 2 3 F +D 2 1 7 8 F +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 39.94 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +D 2 1 7 8 F +D 8 1 2 3 F +D 1 2 3 9 F +pivots: [4, 5], dihedral: [3, 4, 5, 6], rotor symmetry: 1, max scan energy: 22.10 kJ/mol +pivots: [5, 6], dihedral: [4, 5, 6, 13], rotor symmetry: 3, max scan energy: 12.48 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 2.12232960 -0.94876508 0.20798124 +O 1.64605535 0.08656019 -0.52264499 +C 0.79395551 0.97309701 0.17304599 +O -0.39427676 0.39017416 0.57269748 +C -1.26272251 0.04487270 -0.49679558 +C -2.55007475 -0.48287244 0.08896946 +H 2.72974500 -1.63822443 -0.35865071 +H 1.57208564 -1.25616344 1.08893500 +H 0.62340261 1.79948597 -0.52513706 +H 1.28742407 1.32573226 1.08233450 +H -1.44760683 0.93552464 -1.11272396 +H -0.78559217 -0.70675544 -1.13425150 +H -3.02380471 0.27016640 0.72004535 +H -3.24439202 -0.75354575 -0.70813356 +H -2.35944392 -1.36895354 0.69578330 +""", +) + +entry( + index = 56, + label = "COCC[C]O", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +5 O u0 p2 c0 {2,S} {4,S} +6 O u0 p2 c0 {1,S} {16,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.66005,0.0287875,0.000116604,-2.93079e-07,2.07059e-10,-52366.1,11.3802], Tmin=(10,'K'), Tmax=(466.726,'K')), + NASAPolynomial(coeffs=[2.36332,0.0583107,-3.74465e-05,1.14796e-08,-1.34583e-12,-52445.5,14.5], Tmin=(466.726,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-435.425,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (361.68,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'H-O': 1, 'C-O': 3, 'C-H': 9, 'C-C': 2} +1D rotors: +pivots: [1, 2], dihedral: [7, 1, 2, 3], rotor symmetry: 3, max scan energy: 9.41 kJ/mol +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 42.07 kJ/mol +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 33.25 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +D 5 4 6 16 F +pivots: [4, 5], dihedral: [3, 4, 5, 13], rotor symmetry: 3, max scan energy: 11.12 kJ/mol +pivots: [4, 6], dihedral: [3, 4, 6, 16], rotor symmetry: 1, max scan energy: 21.92 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -2.59443359 0.16065639 0.13539244 +O -1.33369942 -0.25868479 -0.31607516 +C -0.28606859 0.58874772 0.09370692 +C 1.01905194 -0.04852635 -0.34262897 +C 2.21937992 0.76357842 0.09231822 +O 1.13891886 -1.34033613 0.22038258 +H -2.85218650 1.15103971 -0.26104764 +H -3.32819158 -0.56304379 -0.21686792 +H -2.63228078 0.20339742 1.23146021 +H -0.39659897 1.58539151 -0.35734149 +H -0.29410827 0.69953341 1.18833287 +H 1.00365363 -0.12419908 -1.43967755 +H 2.24345563 0.85557057 1.18004967 +H 2.19509208 1.76269308 -0.34685678 +H 3.13701039 0.26975696 -0.22695963 +H 0.30450855 -1.79146657 0.06270154 +""", +) + +entry( + index = 57, + label = "[Li]OCCO[Li]", + molecule = +""" +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +5 Li u0 p0 c0 {1,S} +6 Li u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.8847,0.00728096,0.000134221,-2.92948e-07,1.92445e-10,-60341.9,9.08324], Tmin=(10,'K'), Tmax=(507.154,'K')), + NASAPolynomial(coeffs=[3.02449,0.0375956,-2.5034e-05,7.88099e-09,-9.4412e-13,-60557.2,9.66589], Tmin=(507.154,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-501.744,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (232.805,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-O': 2, 'C-H': 4, 'Li-O': 2, 'C-C': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Bond ([[2, 6]]) broke during the scan.The rotor scan has a barrier of 157.39 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: Bond ([[1, 2]]) broke during the scan. +* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason: Bond ([[1, 5]]) broke during the scan.The rotor scan has a barrier of 157.40 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) + + +External symmetry: 2, optical isomers: 2 + +Geometry: +Li -0.14000369 -1.06710018 1.18366549 +O 1.28319987 -0.50048631 0.16608895 +C 0.76944314 0.76558840 -0.13420248 +C -0.76871516 0.76664991 0.13409197 +O -1.28416129 -0.49866931 -0.16613453 +Li 0.13854606 -1.06735312 -1.18355557 +H 0.93617959 1.02792696 -1.20450597 +H 1.25963996 1.57288947 0.42925020 +H -0.93504382 1.02922488 1.20440705 +H -1.25748487 1.57484231 -0.42933755 +""", +) + +entry( + index = 58, + label = "[Li]COCCOC", + molecule = +""" +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +5 C u0 p0 c0 {1,S} {7,S} {12,S} {13,S} +6 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +7 Li u0 p0 c0 {5,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.83804,0.0136183,0.000233139,-7.27969e-07,7.72618e-10,-31325.3,11.2527], Tmin=(10,'K'), Tmax=(237.684,'K')), + NASAPolynomial(coeffs=[1.37064,0.0551451,-2.89495e-05,7.19777e-09,-6.94022e-13,-31208.1,19.6111], Tmin=(237.684,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-260.461,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (369.994,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-Li': 1, 'C-O': 4, 'C-H': 9, 'C-C': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Significant difference observed between consecutive conformers +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: Bond ([[1, 3]]) broke during the scan.Significant difference observed between consecutive conformersCould not read energies +pivots: [4, 5], dihedral: [3, 4, 5, 6], rotor symmetry: 1, max scan energy: 74.97 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +A 1 2 9 F +A 1 2 8 F +A 1 3 4 F +D 2 3 4 10 F +D 9 2 3 4 F +B 1 3 F +pivots: [5, 6], dihedral: [4, 5, 6, 7], rotor symmetry: 1, max scan energy: 4515.84 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +A 6 7 16 F +A 15 7 16 F +B 7 15 F +A 14 7 16 F +B 7 14 F +B 5 6 F +B 3 4 F +B 6 7 F +A 14 7 15 F +A 6 7 15 F +A 2 3 4 F +A 4 5 13 F +D 6 7 15 14 F +B 2 3 F +B 4 5 F +A 5 6 7 F +B 1 2 F +A 3 4 5 F +A 5 4 10 F +B 1 3 F +A 3 4 10 F +A 6 5 13 F +D 4 5 13 6 F +D 5 6 7 15 F +A 1 3 4 F +D 2 3 4 10 F +D 10 4 5 13 F +D 9 2 3 4 F +pivots: [6, 7], dihedral: [5, 6, 7, 14], rotor symmetry: 3, max scan energy: 9.38 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li -0.34659823 -1.42460382 0.67336391 +C -1.81541368 -1.01310313 -0.54804457 +O -1.57828024 0.00350826 0.55019529 +C -0.87176191 1.14033664 0.16271407 +C 0.48889613 0.82647074 -0.44718601 +O 1.15096391 -0.12658047 0.38490683 +C 2.44205489 -0.44839447 -0.08687598 +H -2.84943902 -1.32589291 -0.37316816 +H -1.82315621 -0.46243857 -1.49906233 +H -1.43752052 1.73261938 -0.57196049 +H -0.73403769 1.75051969 1.06049919 +H 0.38469680 0.40341199 -1.45143645 +H 1.08972408 1.74194308 -0.50754685 +H 3.07576520 0.44388392 -0.11483312 +H 2.39629856 -0.88628048 -1.09036266 +H 2.87939124 -1.16997625 0.60225699 +""", +) + +entry( + index = 59, + label = "CCCOC", + molecule = +""" +1 O u0 p2 c0 {3,S} {5,S} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.55752,0.0332069,1.4585e-05,-4.51385e-08,2.46957e-11,-31251.3,11.8278], Tmin=(10,'K'), Tmax=(507.68,'K')), + NASAPolynomial(coeffs=[1.87526,0.0464614,-2.45766e-05,6.28679e-09,-6.27816e-13,-31080.5,18.8034], Tmin=(507.68,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-259.923,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (340.893,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-O': 2, 'C-H': 10, 'C-C': 2} +1D rotors: +pivots: [1, 2], dihedral: [6, 1, 2, 3], rotor symmetry: 3, max scan energy: 11.28 kJ/mol +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 20.66 kJ/mol +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 34.29 kJ/mol +pivots: [4, 5], dihedral: [3, 4, 5, 13], rotor symmetry: 3, max scan energy: 9.90 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 1.98613168 -0.71790760 0.13641368 +C 1.32001914 0.59999581 -0.23523046 +C -0.10779466 0.70619665 0.25935353 +O -0.88820381 -0.28932273 -0.35734630 +C -2.22309146 -0.27301279 0.06614598 +H 1.43726098 -1.56117713 -0.28361995 +H 2.02029880 -0.84765067 1.22134830 +H 3.01084855 -0.76006977 -0.23673234 +H 1.88392735 1.44000744 0.18127579 +H 1.31979164 0.72817903 -1.32137414 +H -0.14266547 0.58307785 1.35398237 +H -0.51966538 1.70026604 0.02887179 +H -2.70866662 0.68409883 -0.16859641 +H -2.30508082 -0.44516389 1.14800308 +H -2.74601647 -1.07183224 -0.45850366 +""", +) + +entry( + index = 60, + label = "[Li]OC[=O]O[C]1OCCO1", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {6,S} {8,S} +2 O u0 p2 c0 {7,S} {8,S} +3 O u0 p2 c0 {8,S} {9,S} +4 O u0 p2 c0 {9,S} {10,S} +5 O u0 p2 c0 {9,D} +6 C u0 p0 c0 {1,S} {7,S} {11,S} {12,S} +7 C u0 p0 c0 {2,S} {6,S} {13,S} {14,S} +8 C u1 p0 c0 {1,S} {2,S} {3,S} +9 C u0 p0 c0 {3,S} {4,S} {5,D} +10 Li u0 p0 c0 {4,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.98617,0.0463919,-9.02618e-06,-1.58602e-08,7.20298e-12,-98528.1,13.9472], Tmin=(10,'K'), Tmax=(1192.97,'K')), + NASAPolynomial(coeffs=[17.7219,0.0244556,-1.17712e-05,2.6214e-09,-2.21646e-13,-103522,-61.9368], Tmin=(1192.97,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-819.062,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (324.264,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-O': 7, 'C-H': 4, 'C=O': 1, 'Li-O': 1, 'C-C': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Bond ([[1, 4]]) broke during the scan.Bond ([[1, 2]]) broke during the scan.Significant difference observed between consecutive conformersThe rotor scan has a barrier of 262.29 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) +pivots: [3, 5], dihedral: [2, 3, 5, 6], rotor symmetry: 2, max scan energy: 27.61 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +D 3 5 6 10 F +pivots: [5, 6], dihedral: [3, 5, 6, 7], rotor symmetry: 1, max scan energy: 27.69 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +D 4 3 5 6 F +D 7 6 10 9 F + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li 3.73193492 -0.70189651 -0.28962567 +O 2.81138998 0.67305543 0.56738257 +C 1.83166020 0.10979154 0.03245337 +O 1.91899203 -0.91018992 -0.69047942 +O 0.61971782 0.67510776 0.28076075 +C -0.48055351 0.07937267 -0.27573721 +O -1.01090062 -0.91275036 0.50302846 +C -2.40700439 -0.91808423 0.24951052 +C -2.68562384 0.54553546 -0.06072371 +O -1.44220593 0.99510865 -0.59330774 +H -2.91798297 -1.28701262 1.13686926 +H -2.63073164 -1.56703504 -0.60270047 +H -3.46694898 0.69546989 -0.80473912 +H -2.91941690 1.12097629 0.83925110 +""", +) + +entry( + index = 61, + label = "O=C1OOC2[OCCO2]O1", + molecule = +""" +1 O u0 p2 c0 {7,S} {8,S} +2 O u0 p2 c0 {7,S} {9,S} +3 O u0 p2 c0 {7,S} {10,S} +4 O u0 p2 c0 {5,S} {7,S} +5 O u0 p2 c0 {4,S} {10,S} +6 O u0 p2 c0 {10,D} +7 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S} +8 C u0 p0 c0 {1,S} {9,S} {11,S} {12,S} +9 C u0 p0 c0 {2,S} {8,S} {13,S} {14,S} +10 C u0 p0 c0 {3,S} {5,S} {6,D} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.85485,0.00926513,0.000201455,-4.28829e-07,2.79706e-10,-92307.6,14.6181], Tmin=(10,'K'), Tmax=(493.839,'K')), + NASAPolynomial(coeffs=[0.80806,0.0616493,-4.18125e-05,1.3179e-08,-1.5665e-12,-92344.5,23.7469], Tmin=(493.839,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-767.527,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (332.579,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-O': 8, 'C-H': 4, 'C-C': 1, 'C=O': 1, 'O-O': 1} + +External symmetry: 1, optical isomers: 2 + +Geometry: +O 2.98923529 -0.75457484 -0.24839323 +C 1.93186898 -0.26962556 -0.05630556 +O 1.71955012 1.06791545 0.05352537 +O 0.37534490 1.23989889 0.46213028 +C -0.28023135 0.03412812 0.12322025 +O -1.19063909 -0.21457284 1.09961039 +C -2.45174476 -0.49646246 0.49058371 +C -2.31084468 0.19236868 -0.85393297 +O -0.91281777 0.06678846 -1.09284841 +O 0.75596266 -0.90587363 0.06857320 +H -2.57528471 -1.57723943 0.39233718 +H -3.23462876 -0.08527559 1.12369866 +H -2.84213474 -0.29995248 -1.66512639 +H -2.59010415 1.24832368 -0.80888572 +""", +) + +entry( + index = 62, + label = "[Li]CCO[Li]", + molecule = +""" +1 O u0 p2 c0 {2,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +4 Li u0 p0 c0 {3,S} +5 Li u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.87148,0.00868139,0.000126951,-3.14882e-07,2.31672e-10,-16816.7,9.86214], Tmin=(10,'K'), Tmax=(463.26,'K')), + NASAPolynomial(coeffs=[4.05042,0.0306313,-2.01958e-05,6.35153e-09,-7.6242e-13,-17085.3,6.41548], Tmin=(463.26,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-139.841,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (207.862,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-Li': 1, 'C-O': 1, 'C-H': 4, 'Li-O': 1, 'C-C': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Bond ([[2, 5]]) broke during the scan.Bond ([[4, 5]]) broke during the scan.Bond ([[1, 4]]) broke during the scan.Bond ([[1, 5]]) broke during the scan.Bond ([[1, 2]]) broke during the scan.Bond ([[3, 4]]) broke during the scan.Bond ([[3, 8]]) broke during the scan.Significant difference observed between consecutive conformersCould not read energies +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: Bond ([[1, 2]]) broke during the scan.Bond ([[1, 4]]) broke during the scan.Significant difference observed between consecutive conformersThe rotor scan has a barrier of 106.92 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li -0.29966404 -0.83846790 1.31145367 +C 1.22568874 -0.22397863 0.02314644 +C 0.02292532 0.75701017 -0.06702215 +O -1.19815536 -0.00420531 -0.01140703 +Li -0.28689020 -1.10830485 -1.09985378 +H 1.91490311 0.02348935 0.83616298 +H 1.84988861 -0.20364144 -0.87786322 +H 0.04471997 1.36220611 -0.98703805 +H 0.04387112 1.49620902 0.75103210 +""", +) + +entry( + index = 63, + label = "[Li]O[C]1OOC[=O]O1", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {6,S} {7,S} +2 O u0 p2 c0 {3,S} {6,S} +3 O u0 p2 c0 {2,S} {7,S} +4 O u0 p2 c0 {6,S} {8,S} +5 O u0 p2 c0 {7,D} +6 C u1 p0 c0 {1,S} {2,S} {4,S} +7 C u0 p0 c0 {1,S} {3,S} {5,D} +8 Li u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.81289,0.0366147,-2.98135e-05,1.06722e-08,-1.30883e-12,-63761.8,13.6004], Tmin=(10,'K'), Tmax=(1302.22,'K')), + NASAPolynomial(coeffs=[14.4019,0.00956632,-4.96659e-06,1.18206e-09,-1.0704e-13,-66984,-42.065], Tmin=(1302.22,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-530.104,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (182.918,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-O': 5, 'C=O': 1, 'Li-O': 1, 'O-O': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Another conformer for [Li]O[C]1OOC[=O]O1 exists which is 0.01 kJ/mol lower.Another conformer for [Li]O[C]1OOC[=O]O1 exists which is 0.01 kJ/mol lower. But unable to propose troubleshooting methods. + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li -3.55242229 0.70405919 0.53594302 +O -2.07605577 0.22136256 -0.01371023 +C -0.90868553 -0.03589728 -0.43290422 +O -0.36975461 -1.26499098 0.03377812 +O 1.03491149 -1.07835421 0.02671037 +C 1.26287238 0.26419115 0.03871871 +O 2.34726073 0.72720996 0.16649052 +O 0.11445811 0.91282922 -0.12271464 +""", +) + +entry( + index = 64, + label = "[Li]C[O]", + molecule = +""" +multiplicity 2 +1 O u1 p2 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 Li u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.96451,0.00237638,4.82825e-05,-1.11068e-07,7.88137e-11,-7563.37,6.7604], Tmin=(10,'K'), Tmax=(458.381,'K')), + NASAPolynomial(coeffs=[3.50787,0.0129832,-8.09712e-06,2.44716e-09,-2.86035e-13,-7591.08,7.84837], Tmin=(458.381,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-62.8908,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (108.088,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 2, 'C-Li': 1, 'C-O': 1} + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li 1.32823772 0.84329808 0.00003266 +C -0.70613872 0.21428627 0.00000065 +O 0.35097480 -0.56139120 -0.00001695 +H -1.27698487 0.34388871 -0.92758076 +H -1.27702849 0.34378938 0.92756868 +""", +) + +entry( + index = 65, + label = "[Li]OCO[Li]", + molecule = +""" +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,S} {5,S} +3 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +4 Li u0 p0 c0 {1,S} +5 Li u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.90624,0.00594272,9.20536e-05,-2.09734e-07,1.4065e-10,-55230.4,7.47724], Tmin=(10,'K'), Tmax=(509.965,'K')), + NASAPolynomial(coeffs=[4.05519,0.0238058,-1.64671e-05,5.31267e-09,-6.46619e-13,-55493.1,4.4326], Tmin=(509.965,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-459.238,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (157.975,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-O': 2, 'C-H': 2, 'Li-O': 2} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Bond ([[1, 3]]) broke during the scan.Significant difference observed between consecutive conformersCould not read energies +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: Bond ([[3, 5]]) broke during the scan.Bond ([[1, 2]]) broke during the scan.Bond ([[1, 4]]) broke during the scan. + + +External symmetry: 2, optical isomers: 1 + +Geometry: +Li 0.00107985 0.79281690 1.32154581 +O 1.12713706 0.12203045 0.00774572 +C -0.00002945 -0.72355415 -0.04012199 +O -1.12710980 0.12217864 0.00947152 +Li -0.00085915 0.93720053 -1.22017199 +H -0.00096096 -1.35041594 -0.95978103 +H 0.00066184 -1.45252493 0.80083185 +""", +) + +entry( + index = 66, + label = "[Li]OC1[[Li]]OCCO1", + molecule = +""" +1 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {11,S} +4 O u0 p2 c0 {1,S} {3,S} +5 O u0 p2 c0 {2,S} {3,S} +6 O u0 p2 c0 {3,S} {12,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 Li u0 p0 c0 {3,S} +12 Li u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.813,0.0124988,0.000183976,-4.41209e-07,3.14155e-10,-59275,10.9223], Tmin=(10,'K'), Tmax=(474.317,'K')), + NASAPolynomial(coeffs=[3.49148,0.0481935,-3.32143e-05,1.06658e-08,-1.28986e-12,-59615.5,8.32251], Tmin=(474.317,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-492.875,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (282.692,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-O': 5, 'C-Li': 1, 'Li-O': 1, 'C-H': 4, 'C-C': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: + + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li 0.64114541 0.00093226 1.63099110 +O 1.85221041 -0.00048192 0.27780774 +C 0.69328400 -0.00112816 -0.41558391 +Li 2.32755241 -0.00233438 -1.41419707 +O -0.15676164 -1.11253472 0.19155903 +C -1.46982490 -0.77711823 -0.17872815 +C -1.46962254 0.77587012 -0.18054676 +O -0.15646797 1.11181391 0.18893411 +H -2.16985119 -1.20857613 0.54061251 +H -1.70200302 -1.16749913 -1.17549979 +H -2.16951602 1.20920851 0.53779171 +H -1.70172542 1.16396761 -1.17823063 +""", +) + +entry( + index = 67, + label = "[Li]OC[=O]OCC[Li]", + molecule = +""" +1 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {4,S} {5,S} {11,D} +4 O u0 p2 c0 {1,S} {3,S} +5 O u0 p2 c0 {3,S} {12,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 Li u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 O u0 p2 c0 {3,D} +12 Li u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.39564,0.0630088,-0.000131753,2.61413e-07,-2.27164e-10,-70577.2,12.9484], Tmin=(10,'K'), Tmax=(339.7,'K')), + NASAPolynomial(coeffs=[4.21068,0.0469555,-3.2359e-05,1.04042e-08,-1.26157e-12,-70595.4,10.4446], Tmin=(339.7,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-586.805,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (282.692,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-O': 3, 'C-Li': 1, 'Li-O': 1, 'C-H': 4, 'C-C': 1, 'C=O': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: +* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason: +* Invalidated! pivots: [5, 7], dihedral: [4, 5, 7, 8], invalidation reason: + + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li 4.18768447 -0.71344870 0.00048653 +C 2.53145712 0.38650122 0.00013276 +C 1.22352576 -0.33978044 -0.00050755 +O 0.10098902 0.60312239 -0.00041469 +C -1.12317546 0.10203545 0.00000359 +O -1.31707076 -1.15370250 0.00020736 +O -2.08691848 0.91940325 0.00012273 +Li -3.08366665 -0.61717802 0.00026703 +H 2.56728664 1.05175862 -0.87418167 +H 2.56672691 1.05116054 0.87493030 +H 1.09313895 -0.97503626 -0.88092879 +H 1.09266132 -0.97580464 0.87926955 +""", +) + +entry( + index = 68, + label = "[Li]C[Li]", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 Li u0 p0 c0 {1,S} +3 Li u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.87349,0.00895393,7.22697e-05,-2.35138e-07,2.01877e-10,33512.4,5.21861], Tmin=(10,'K'), Tmax=(440.156,'K')), + NASAPolynomial(coeffs=[6.42008,0.00883236,-5.76942e-06,1.88755e-09,-2.40037e-13,33065.2,-7.51067], Tmin=(440.156,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (278.629,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (108.088,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 2, 'C-Li': 2} + +External symmetry: 2, optical isomers: 1 + +Geometry: +Li 1.69239227 -0.63637706 0.00000446 +C 0.00000178 0.31138316 -0.00000055 +Li -1.69238654 -0.63638237 0.00000647 +H -0.00000336 0.97455800 0.88399316 +H -0.00002043 0.97451388 -0.88402812 +""", +) + +entry( + index = 69, + label = "[Li]C[[Li]][Li]", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 Li u0 p0 c0 {1,S} +3 Li u0 p0 c0 {1,S} +4 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.7617,0.0186528,9.13335e-05,-4.05496e-07,4.19469e-10,49477.8,6.03207], Tmin=(10,'K'), Tmax=(384.68,'K')), + NASAPolynomial(coeffs=[8.1201,0.00855895,-6.6652e-06,2.38821e-09,-3.16272e-13,48881.8,-14.2186], Tmin=(384.68,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (411.398,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (108.088,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-Li': 3, 'C-H': 1} + +External symmetry: 3, optical isomers: 1 + +Geometry: +Li -1.51175395 -1.05608329 0.26627201 +C -0.00052331 -0.00008314 -0.18183020 +Li -0.15719441 1.83734610 0.26405396 +Li 1.66989503 -0.78037402 0.26644246 +H -0.00190835 -0.00168746 -1.29946586 +""", +) + +entry( + index = 70, + label = "[Li]C[[Li]][[Li]][Li]", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 Li u0 p0 c0 {1,S} +3 Li u0 p0 c0 {1,S} +4 Li u0 p0 c0 {1,S} +5 Li u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.70816,0.0235718,7.22621e-05,-3.64139e-07,3.85087e-10,60464.4,5.43291], Tmin=(10,'K'), Tmax=(384.957,'K')), + NASAPolynomial(coeffs=[8.13521,0.0110665,-9.52546e-06,3.52665e-09,-4.69908e-13,59875.3,-14.9224], Tmin=(384.957,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (502.746,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (108.088,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-Li': 4} + +External symmetry: 12, optical isomers: 1 + +Geometry: +Li 1.32256042 0.80505562 -1.05709191 +C -0.00005546 0.00007832 -0.00013873 +Li -0.95325698 1.32406532 0.92397660 +Li 0.80593655 -1.16367246 1.22929093 +Li -1.17511714 -0.96572486 -1.09598861 +""", +) + +entry( + index = 71, + label = "[Li]CC[Li]", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 Li u0 p0 c0 {1,S} +4 Li u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.88192,0.00744896,0.000105012,-2.4455e-07,1.65599e-10,27931.7,6.67966], Tmin=(10,'K'), Tmax=(515.679,'K')), + NASAPolynomial(coeffs=[4.90711,0.0242804,-1.60373e-05,5.14062e-09,-6.32678e-13,27496.4,-0.782468], Tmin=(515.679,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (232.203,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (182.918,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 4, 'C-C': 1, 'C-Li': 2} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Bond ([[3, 4]]) broke during the scan.Bond ([[2, 4]]) broke during the scan.Bond ([[1, 3]]) broke during the scan.Bond ([[1, 2]]) broke during the scan.Bond ([[3, 4]]) broke during the scan. But unable to propose troubleshooting methods. + + +External symmetry: 2, optical isomers: 1 + +Geometry: +Li 1.82737022 0.18176897 0.00136049 +C 0.01098709 0.78301129 -0.00033902 +C -0.01098676 -0.78301371 -0.00031871 +Li -1.82736810 -0.18176473 0.00135693 +H -0.42255467 1.24154946 -0.90113037 +H -0.42399125 1.24170303 0.89978079 +H 0.42256312 -1.24157177 -0.90109726 +H 0.42398634 -1.24168260 0.89981364 +""", +) + +entry( + index = 72, + label = "[Li]OO[Li]", + molecule = +""" +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 Li u0 p0 c0 {1,S} +4 Li u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.91551,0.00550928,5.2339e-05,-1.40411e-07,1.02423e-10,-31219.3,6.36234], Tmin=(10,'K'), Tmax=(501.967,'K')), + NASAPolynomial(coeffs=[5.37641,0.00977885,-7.96535e-06,2.82608e-09,-3.64069e-13,-31566.5,-1.67548], Tmin=(501.967,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-259.592,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (83.1447,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'Li-O': 2, 'O-O': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Bond ([[3, 4]]) broke during the scan.Bond ([[2, 4]]) broke during the scan.The rotor scan has a barrier of 179.82 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) + + +External symmetry: 4, optical isomers: 1 + +Geometry: +Li 1.54954280 0.00150729 -0.00277754 +O -0.00076494 0.76554150 0.00096114 +O 0.00076494 -0.76554150 0.00096114 +Li -1.54954280 -0.00150729 -0.00277754 +""", +) + +entry( + index = 73, + label = "[Li]OC[C][O[Li]]O[Li]", + molecule = +""" +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {4,S} {7,S} +3 O u0 p2 c0 {4,S} {8,S} +4 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} +5 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +6 Li u0 p0 c0 {1,S} +7 Li u0 p0 c0 {2,S} +8 Li u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.75219,0.0157798,0.000186233,-4.59606e-07,3.19914e-10,-109208,9.31713], Tmin=(10,'K'), Tmax=(513.557,'K')), + NASAPolynomial(coeffs=[7.209,0.0390816,-2.85281e-05,9.62034e-09,-1.21147e-12,-110225,-11.5049], Tmin=(513.557,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-908.075,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (253.591,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-O': 3, 'C-H': 3, 'C-C': 1, 'Li-O': 3} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: The rotor scan has a barrier of 68.14 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) +pivots: [3, 4], dihedral: [2, 3, 4, 9], rotor symmetry: 3, max scan energy: 14.38 kJ/mol +* Invalidated! pivots: [3, 5], dihedral: [2, 3, 5, 6], invalidation reason: Bond ([[1, 5]]) broke during the scan.Significant difference observed between consecutive conformersBond ([[2, 6]]) broke during the scan.Bond ([[3, 4]]) broke during the scan.Significant difference observed between consecutive conformersBond ([[1, 6]]) broke during the scan.Bond ([[7, 8]]) broke during the scan.Bond ([[3, 5]]) broke during the scan.Significant difference observed between consecutive conformersThe rotor scan has a barrier of 40.83 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) +* Invalidated! pivots: [3, 7], dihedral: [2, 3, 7, 8], invalidation reason: Bond ([[1, 5]]) broke during the scan.Bond ([[1, 5]]) broke during the scan. But unable to propose troubleshooting methods. + + +External symmetry: 3, optical isomers: 1 + +Geometry: +Li -0.85075259 1.77296760 0.77123352 +O 0.52518802 -1.19749782 0.43665141 +C 0.00774246 -0.00367277 -0.11395170 +C 0.10975846 -0.05153696 -1.64301472 +O -1.34455780 0.13712715 0.27027079 +Li -1.17230256 -1.53638908 0.85332047 +O 0.74764832 1.09424175 0.37951312 +Li 1.84896152 -0.15449065 1.01067860 +H -0.45563481 -0.89994375 -2.03400166 +H -0.29148255 0.86606382 -2.07806276 +H 1.15260455 -0.15667864 -1.94932936 +""", +) + +entry( + index = 74, + label = "[Li]N[Li]", + molecule = +""" +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 Li u0 p0 c0 {1,S} +3 Li u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.90065,0.00703115,5.12111e-05,-1.70111e-07,1.46039e-10,20038.7,4.93326], Tmin=(10,'K'), Tmax=(443.899,'K')), + NASAPolynomial(coeffs=[5.91773,0.00619105,-4.53073e-06,1.58352e-09,-2.07286e-13,19688.9,-5.08363], Tmin=(443.899,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (166.604,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (83.1447,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'H-N': 1, 'Li-N': 2} + +External symmetry: 2, optical isomers: 1 + +Geometry: +Li 1.59909821 -0.47037659 -0.00013831 +N -0.00000054 0.22511536 0.00012908 +Li -1.59909955 -0.47036976 -0.00013831 +H 0.00001630 1.24653648 -0.00066453 +""", +) + +entry( + index = 75, + label = "[Li]N[[Li]][Li]", + molecule = +""" +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 Li u0 p0 c0 {1,S} +3 Li u0 p0 c0 {1,S} +4 Li u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.81383,0.0156267,1.58498e-05,-1.09407e-07,1.10781e-10,33331.5,5.22518], Tmin=(10,'K'), Tmax=(422.639,'K')), + NASAPolynomial(coeffs=[6.00268,0.008477,-6.92386e-06,2.46572e-09,-3.19204e-13,33025.4,-4.88304], Tmin=(422.639,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (277.13,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (83.1447,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'Li-N': 3} + +External symmetry: 6, optical isomers: 1 + +Geometry: +Li 1.24388269 1.20065683 -0.00020422 +N 0.00046802 -0.00069642 0.00011736 +Li -1.66153404 0.47568780 -0.00020573 +Li 0.41938166 -1.67812095 -0.00020233 +""", +) + +entry( + index = 76, + label = "[Li]NC[Li]", + molecule = +""" +1 N u0 p1 c0 {2,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 Li u0 p0 c0 {2,S} +4 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.89845,0.00643681,8.96485e-05,-2.10392e-07,1.43352e-10,21908.7,7.34308], Tmin=(10,'K'), Tmax=(512.392,'K')), + NASAPolynomial(coeffs=[4.74482,0.0208411,-1.40294e-05,4.53188e-09,-5.58103e-13,21546.1,1.13423], Tmin=(512.392,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (182.131,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (157.975,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-N': 1, 'H-N': 1, 'Li-N': 1, 'C-H': 2, 'C-Li': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Bond ([[1, 2]]) broke during the scan.Bond ([[2, 4]]) broke during the scan.Bond ([[3, 4]]) broke during the scan.Bond ([[1, 3]]) broke during the scan.Bond ([[1, 4]]) broke during the scan.Could not read energies + + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li 1.32146488 0.38283908 -0.81949563 +N -0.04198811 0.68107318 0.35537058 +C 0.04603486 -0.79736387 0.03309940 +Li -1.35519126 0.22828766 -0.82514251 +H -0.05146683 0.87496965 1.34966277 +H 0.94506033 -1.29218983 0.44356661 +H -0.77879163 -1.39832203 0.45592429 +""", +) + +entry( + index = 77, + label = "[Li]NN[Li]", + molecule = +""" +1 N u0 p1 c0 {2,S} {3,S} {5,S} +2 N u0 p1 c0 {1,S} {4,S} {6,S} +3 Li u0 p0 c0 {1,S} +4 Li u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.91274,0.00510023,7.11692e-05,-1.51864e-07,9.24349e-11,19408.6,6.10284], Tmin=(10,'K'), Tmax=(581.808,'K')), + NASAPolynomial(coeffs=[5.11215,0.0172314,-1.26429e-05,4.37082e-09,-5.65225e-13,18924.2,-1.99789], Tmin=(581.808,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (161.337,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (133.032,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'N-N': 1, 'H-N': 2, 'Li-N': 2} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Bond ([[1, 2]]) broke during the scan.Bond ([[1, 3]]) broke during the scan.Bond ([[3, 4]]) broke during the scan.Bond ([[1, 4]]) broke during the scan.Could not read energies + + +External symmetry: 2, optical isomers: 1 + +Geometry: +Li 1.50270362 -0.00019319 -0.58010606 +N 0.00014373 0.76798461 0.09771112 +N -0.00012588 -0.76792687 0.09793743 +Li -1.50278060 -0.00000029 -0.57984305 +H -0.00017618 1.10809388 1.05530515 +H 0.00038708 -1.10781361 1.05561295 +""", +) + +entry( + index = 78, + label = "[Li]NCN[Li]", + molecule = +""" +1 N u0 p1 c0 {3,S} {4,S} {8,S} +2 N u0 p1 c0 {3,S} {5,S} {9,S} +3 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +4 Li u0 p0 c0 {1,S} +5 Li u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.89569,0.00620013,0.000110387,-2.2591e-07,1.37036e-10,2483.88,7.39116], Tmin=(10,'K'), Tmax=(559.299,'K')), + NASAPolynomial(coeffs=[3.62686,0.0317688,-2.16033e-05,7.01002e-09,-8.64416e-13,2144.1,5.22554], Tmin=(559.299,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (20.6115,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (207.862,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-N': 2, 'H-N': 2, 'Li-N': 2, 'C-H': 2} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Bond ([[2, 5]]) broke during the scan.Bond ([[4, 5]]) broke during the scan.The rotor scan has a barrier of 165.88 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: Bond ([[1, 4]]) broke during the scan.Bond ([[1, 2]]) broke during the scan.The rotor scan has a barrier of 165.74 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) + + +External symmetry: 2, optical isomers: 1 + +Geometry: +Li 0.00019339 -0.97539462 1.29111885 +N 1.14361136 -0.16718463 -0.00012900 +C -0.00000743 0.77026536 0.00174399 +N -1.14362726 -0.16725375 -0.00012619 +Li -0.00015615 -0.96947783 -1.29506819 +H 2.02675033 0.32304903 0.00048631 +H -0.00002778 1.45721779 -0.87371333 +H -0.00007559 1.45374159 0.87988283 +H -2.02675195 0.32300068 0.00122037 +""", +) + +entry( + index = 79, + label = "[Li]NCCN[Li]", + molecule = +""" +1 N u0 p1 c0 {3,S} {5,S} {11,S} +2 N u0 p1 c0 {4,S} {6,S} {12,S} +3 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +5 Li u0 p0 c0 {1,S} +6 Li u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.87331,0.00766158,0.000152002,-3.10143e-07,1.9073e-10,-3814.79,9.04109], Tmin=(10,'K'), Tmax=(540.506,'K')), + NASAPolynomial(coeffs=[2.53617,0.0453812,-2.98934e-05,9.44957e-09,-1.14245e-12,-4076.68,10.9096], Tmin=(540.506,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-31.7639,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (282.692,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-N': 2, 'C-H': 4, 'C-C': 1, 'H-N': 2, 'Li-N': 2} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Bond ([[2, 6]]) broke during the scan.Significant difference observed between consecutive conformersBond ([[1, 5]]) broke during the scan.The rotor scan has a barrier of 464.89 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: Bond ([[1, 2]]) broke during the scan.Bond ([[5, 6]]) broke during the scan.Bond ([[1, 5]]) broke during the scan.Bond ([[2, 6]]) broke during the scan.Bond ([[3, 4]]) broke during the scan.The rotor scan has a barrier of 1171.95 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) +* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason: Bond ([[1, 5]]) broke during the scan.Significant difference observed between consecutive conformersBond ([[2, 6]]) broke during the scan.Bond ([[5, 6]]) broke during the scan.Bond ([[2, 3]]) broke during the scan.The rotor scan has a barrier of 440.88 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) + + +External symmetry: 2, optical isomers: 2 + +Geometry: +Li 0.11143348 -1.16870289 1.21595665 +N 1.31621305 -0.51034092 -0.15115957 +C 0.75105076 0.80581943 0.17569589 +C -0.75133563 0.80532556 -0.17678037 +N -1.31581646 -0.51076324 0.15149726 +Li -0.11096210 -1.17162039 -1.21383801 +H 2.32250636 -0.44604557 -0.18360737 +H 0.83717058 1.06263348 1.25521912 +H 1.24176993 1.63632911 -0.34953800 +H -0.83776273 1.06105902 -1.25647910 +H -1.24237349 1.63600098 0.34791842 +H -2.32213903 -0.44707674 0.18402267 +""", +) + +entry( + index = 80, + label = "[Li]S[Li]", + molecule = +""" +1 S u0 p2 c0 {2,S} {3,S} +2 Li u0 p0 c0 {1,S} +3 Li u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.86856,0.0141853,-3.65516e-05,5.18374e-08,-2.9536e-11,-4035.21,7.2714], Tmin=(10,'K'), Tmax=(428.812,'K')), + NASAPolynomial(coeffs=[4.86051,0.00493221,-4.18398e-06,1.51581e-09,-1.98111e-13,-4120.28,3.32573], Tmin=(428.812,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-33.5416,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (58.2013,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'Li-S': 2} + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li 1.96885897 0.00000000 0.49067031 +S 0.00000000 0.00000000 -0.17847632 +Li -1.96885897 0.00000000 0.49067031 +""", +) + +entry( + index = 81, + label = "[Li]SS[Li]", + molecule = +""" +1 S u0 p2 c0 {2,S} {3,S} +2 S u0 p2 c0 {1,S} {4,S} +3 Li u0 p0 c0 {1,S} +4 Li u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.87677,0.00824943,5.57642e-05,-1.78557e-07,1.42879e-10,-15382.5,8.17221], Tmin=(10,'K'), Tmax=(485.733,'K')), + NASAPolynomial(coeffs=[7.11199,0.00467114,-4.40924e-06,1.78539e-09,-2.53328e-13,-15968.8,-7.90044], Tmin=(485.733,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-127.92,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (78.9875,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'Li-S': 2, 'S-S': 1} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 176272.26 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +B 2 3 F +B 1 3 F +B 1 2 F +B 2 4 F +B 3 4 F + + +External symmetry: 2, optical isomers: 1 + +Geometry: +Li -0.00053497 -1.69494027 -0.79817185 +S -1.08111212 0.00053796 0.14843873 +S 1.08123077 -0.00041175 0.14872402 +Li 0.00086573 1.69526994 -0.79772806 +""", +) + +entry( + index = 82, + label = "[Li]SN[Li]", + molecule = +""" +1 S u0 p2 c0 {2,S} {4,S} +2 N u0 p1 c0 {1,S} {3,S} {5,S} +3 Li u0 p0 c0 {2,S} +4 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.89407,0.00654843,6.8253e-05,-1.69894e-07,1.15624e-10,116.123,8.03059], Tmin=(10,'K'), Tmax=(540.316,'K')), + NASAPolynomial(coeffs=[6.2529,0.0117582,-9.15204e-06,3.27207e-09,-4.31734e-13,-469.73,-4.95987], Tmin=(540.316,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (0.930657,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (108.088,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'H-N': 1, 'Li-N': 1, 'N-S': 1, 'Li-S': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Bond ([[1, 4]]) broke during the scan.Bond ([[1, 2]]) broke during the scan.Bond ([[2, 4]]) broke during the scan.The rotor scan has a barrier of 117.62 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) + + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li 0.56878916 -1.58194699 -0.62297734 +S -0.75905876 0.00022501 0.07201615 +N 1.06575990 -0.00038962 0.19756186 +Li 0.56980951 1.58158833 -0.62282922 +H 1.28468331 -0.00044342 1.18805124 +""", +) + +entry( + index = 83, + label = "[Li]SC[Li]", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 S u0 p2 c0 {1,S} {6,S} +3 Li u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 Li u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.86857,0.0086075,8.76115e-05,-2.35121e-07,1.7397e-10,6454.11,8.52859], Tmin=(10,'K'), Tmax=(494.166,'K')), + NASAPolynomial(coeffs=[6.26246,0.0151245,-1.07697e-05,3.63912e-09,-4.63857e-13,5901.35,-4.53209], Tmin=(494.166,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (53.6332,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (133.032,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-S': 1, 'Li-S': 1, 'C-H': 2, 'C-Li': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Bond ([[1, 3]]) broke during the scan.Bond ([[2, 4]]) broke during the scan.Bond ([[1, 2]]) broke during the scan.Bond ([[3, 4]]) broke during the scan.Bond ([[2, 3]]) broke during the scan.Significant difference observed between consecutive conformersThe rotor scan has a barrier of 473.17 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) + + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li 0.15405931 -1.88490425 0.00120455 +S -0.73739917 0.04930488 -0.00043100 +C 1.12631217 0.00251627 -0.00025455 +Li 0.47231439 1.87320032 0.00115240 +H 1.58167460 -0.38445748 -0.91760818 +H 1.58159986 -0.38461997 0.91711563 +""", +) + +entry( + index = 84, + label = "SC[[Li]][Li]", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 S u0 p2 c0 {1,S} {6,S} +3 Li u0 p0 c0 {1,S} +4 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.82768,0.0123666,9.80227e-05,-3.16088e-07,2.71448e-10,31209.5,9.48957], Tmin=(10,'K'), Tmax=(434.199,'K')), + NASAPolynomial(coeffs=[6.64513,0.0151589,-1.09359e-05,3.68994e-09,-4.67159e-13,30693.8,-4.87307], Tmin=(434.199,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (259.481,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (133.032,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-Li': 2, 'C-S': 1, 'H-S': 1, 'C-H': 1} +1D rotors: +* Invalidated! pivots: [1, 2], dihedral: [5, 1, 2, 3], invalidation reason: Bond ([[3, 4]]) broke during the scan.Bond ([[1, 2]]) broke during the scan.Bond ([[1, 3]]) broke during the scan.Significant difference observed between consecutive conformersCould not read energies + + +External symmetry: 1, optical isomers: 2 + +Geometry: +S -0.87051736 -0.13969959 -0.01063250 +C 0.88876802 -0.02629742 -0.30186103 +Li 0.31834905 1.74690332 0.17776530 +Li 2.53488026 -0.48735153 0.50550550 +H -1.05091717 -0.81732761 1.14897329 +H 1.07850670 -0.57214257 -1.23819525 +""", +) + +entry( + index = 85, + label = "S=C[[Li]][Li]", + molecule = +""" +1 S u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 Li u0 p0 c0 {2,S} +4 Li u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.89151,0.00715677,5.85559e-05,-1.70268e-07,1.29901e-10,36390.7,7.28028], Tmin=(10,'K'), Tmax=(494.013,'K')), + NASAPolynomial(coeffs=[6.33353,0.00802818,-6.77355e-06,2.4842e-09,-3.29756e-13,35897.5,-5.3286], Tmin=(494.013,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (302.546,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (83.1447,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-Li': 2, 'C=S': 1} + +External symmetry: 2, optical isomers: 1 + +Geometry: +S -0.00026730 -0.61537280 0.00000000 +C 0.00058363 1.09455487 0.00000000 +Li -1.88597711 0.54762660 0.00000000 +Li 1.88665347 0.54586383 0.00000000 +""", +) + +entry( + index = 86, + label = "[Li]SCS[Li]", + molecule = +""" +1 S u0 p2 c0 {3,S} {4,S} +2 S u0 p2 c0 {3,S} {5,S} +3 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +4 Li u0 p0 c0 {1,S} +5 Li u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.81109,0.0130391,0.000117235,-3.4745e-07,2.79652e-10,-18587.4,9.29869], Tmin=(10,'K'), Tmax=(458.269,'K')), + NASAPolynomial(coeffs=[7.00948,0.0190712,-1.3631e-05,4.58152e-09,-5.79474e-13,-19237,-7.52548], Tmin=(458.269,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-154.568,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (157.975,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-S': 2, 'Li-S': 2, 'C-H': 2} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Bond ([[2, 5]]) broke during the scan.Bond ([[4, 5]]) broke during the scan.Bond ([[1, 4]]) broke during the scan.Bond ([[1, 5]]) broke during the scan.Bond ([[1, 2]]) broke during the scan.The rotor scan has a barrier of 487.33 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: Bond ([[1, 4]]) broke during the scan.Bond ([[1, 2]]) broke during the scan.Bond ([[2, 5]]) broke during the scan.Bond ([[1, 5]]) broke during the scan.Bond ([[4, 5]]) broke during the scan.The rotor scan has a barrier of 485.94 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) + + +External symmetry: 2, optical isomers: 1 + +Geometry: +Li 0.00016703 -1.00767581 1.42646958 +S 1.53982665 -0.08861015 -0.00027178 +C 0.00002862 0.94494075 0.00134824 +S -1.53987510 -0.08848405 0.00006222 +Li -0.00035838 -1.00175069 -1.43064425 +H -0.00005485 1.59859685 -0.87039327 +H 0.00014566 1.59631477 0.87477448 +""", +) + +entry( + index = 87, + label = "[Li]CC=C", + molecule = +""" +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.93657,0.00368542,9.24674e-05,-1.71331e-07,9.72994e-11,12778.3,7.07382], Tmin=(10,'K'), Tmax=(567.428,'K')), + NASAPolynomial(coeffs=[1.93733,0.0321786,-2.09206e-05,6.6114e-09,-8.0355e-13,12773.4,13.5434], Tmin=(567.428,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (106.218,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (207.862,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 1, 'C-H': 5, 'C-C': 1, 'C-Li': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Significant difference observed between consecutive conformersCould not read energies + + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li -0.00053281 -1.41347100 0.73652055 +C -1.24506870 -0.00265392 -0.17363087 +C 0.00013487 0.53803581 0.13796797 +C 1.24516672 -0.00342540 -0.17305304 +H -2.15040002 0.50161346 0.13388957 +H -1.33983051 -0.65266095 -1.04541024 +H 0.00021869 1.35584492 0.85914690 +H 1.33988865 -0.65347027 -1.04481537 +H 2.15065213 0.50044451 0.13466794 +""", +) + +entry( + index = 88, + label = "C=CCC[CH2]", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {5,D} {10,S} +4 C u1 p0 c0 {2,S} {11,S} {12,S} +5 C u0 p0 c0 {3,D} {13,S} {14,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.73995,0.0262781,2.92843e-05,-5.02212e-08,1.9846e-11,19835.4,11.2041], Tmin=(10,'K'), Tmax=(891.797,'K')), + NASAPolynomial(coeffs=[2.46569,0.0451131,-2.44629e-05,6.45403e-09,-6.66329e-13,19541,14.2808], Tmin=(891.797,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (164.921,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (332.579,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 1, 'C-H': 9, 'C-C': 3} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: Another conformer for C=CCC[CH2] exists which is 0.52 kJ/mol lower. +* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 13], invalidation reason: + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 2.44894800 0.00616800 -0.28242900 +C 1.25189700 0.58910200 -0.29406900 +C 0.06205100 0.14990200 0.51089800 +C -1.15897900 -0.20353000 -0.36184700 +C -2.41850000 -0.37536200 0.41451700 +H 2.65374200 -0.85939700 0.34119400 +H 3.26747500 0.37386900 -0.89129300 +H 1.09546000 1.45472000 -0.93741700 +H -0.20890200 1.00766500 1.13993400 +H 0.28638100 -0.68135900 1.18784700 +H -1.34541200 0.59826300 -1.08991500 +H -0.89782100 -1.08300400 -0.97494400 +H -3.37888800 -0.39494900 -0.08647800 +H -2.39468600 -0.62952200 1.46817100 +""", +) + +entry( + index = 89, + label = "C=CCCC[Li]", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {5,D} {13,S} +5 C u0 p0 c0 {4,D} {14,S} {15,S} +6 Li u0 p0 c0 {3,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.78117,0.0389871,-1.25283e-06,-1.53804e-08,5.76749e-12,17137.9,11.0196], Tmin=(10,'K'), Tmax=(1232.64,'K')), + NASAPolynomial(coeffs=[10.561,0.0338385,-1.54953e-05,3.41422e-09,-2.93962e-13,14186.2,-28.3005], Tmin=(1232.64,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (142.527,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (357.522,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 1, 'C-H': 9, 'C-C': 3, 'C-Li': 1} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 10.04 kJ/mol +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 24.83 kJ/mol +pivots: [4, 5], dihedral: [3, 4, 5, 6], rotor symmetry: 1, max scan energy: 13.17 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -2.66317293 0.09456538 0.43594713 +C -1.62947098 0.19398279 -0.38767988 +C -0.33251800 -0.53908746 -0.25092980 +C 0.87342107 0.39129050 -0.03782098 +C 2.22520608 -0.32186906 0.07412426 +Li 3.84269464 0.79416765 0.39282091 +H -2.63938775 -0.57337884 1.29158935 +H -3.56893357 0.67125005 0.28860645 +H -1.70068422 0.88144185 -1.23004202 +H -0.15121892 -1.13174402 -1.15545209 +H -0.39287790 -1.24795529 0.58105533 +H 0.88952892 1.11479534 -0.86460300 +H 0.67276649 0.98779645 0.86174909 +H 2.37099035 -0.92524529 -0.83648108 +H 2.15009296 -1.07111693 0.87907053 +""", +) + +entry( + index = 90, + label = "[Li]CC=O", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,D} {7,S} +3 Li u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 O u0 p2 c0 {2,D} +7 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.95461,0.00264523,6.84547e-05,-1.26897e-07,7.21699e-11,-21236.1,7.95527], Tmin=(10,'K'), Tmax=(563.035,'K')), + NASAPolynomial(coeffs=[2.34342,0.0242209,-1.6011e-05,5.06746e-09,-6.12763e-13,-21215.2,13.3771], Tmin=(563.035,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-176.586,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (157.975,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=O': 1, 'C-H': 3, 'C-C': 1, 'C-Li': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Bond ([[1, 2]]) broke during the scan.Significant difference observed between consecutive conformersBond ([[1, 4]]) broke during the scan.The rotor scan has a barrier of 496.10 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li 0.50206792 -1.40248738 0.48676366 +C -1.19226531 -0.12156161 -0.09069677 +C -0.01560913 0.55580020 0.09941922 +O 1.14700731 0.09112043 -0.19763500 +H -2.13140475 0.29031912 0.24959882 +H -1.24425812 -0.93714260 -0.81262474 +H -0.05699558 1.51710839 0.63386112 +""", +) + +entry( + index = 91, + label = "[Li]CC=N", + molecule = +""" +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 N u0 p1 c0 {2,D} {8,S} +4 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.94932,0.00289585,7.7778e-05,-1.39635e-07,7.69003e-11,6946.86,7.74921], Tmin=(10,'K'), Tmax=(579.834,'K')), + NASAPolynomial(coeffs=[1.8646,0.0288196,-1.91447e-05,6.13262e-09,-7.50812e-13,6994.59,14.9975], Tmin=(579.834,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (57.737,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (182.918,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'H-N': 1, 'C-H': 3, 'C-C': 1, 'C=N': 1, 'C-Li': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Bond ([[1, 4]]) broke during the scan.Significant difference observed between consecutive conformersBond ([[1, 2]]) broke during the scan.Significant difference observed between consecutive conformersBond ([[1, 4]]) broke during the scan. But unable to propose troubleshooting methods. + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li 0.23178999 -1.48321179 -0.49113613 +C -1.22576659 -0.03665132 0.09612251 +C 0.00825925 0.55501184 -0.10051212 +N 1.15665531 -0.05253960 0.21149503 +H -1.34266534 -0.77824112 0.88591052 +H -2.12837823 0.44934053 -0.24289373 +H 0.02630632 1.51056028 -0.63591184 +H 1.95853196 0.52707591 0.01526644 +""", +) + +entry( + index = 92, + label = "O=C", + molecule = +""" +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.03214,-0.00195569,9.08093e-06,2.89231e-09,-8.02863e-12,-14462.6,3.46835], Tmin=(10,'K'), Tmax=(597.035,'K')), + NASAPolynomial(coeffs=[1.41053,0.00952528,-4.48054e-06,9.69436e-10,-7.73086e-14,-14041.1,15.6719], Tmin=(597.035,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-120.237,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (83.1447,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=O': 1, 'C-H': 2} + +External symmetry: 2, optical isomers: 1 + +Geometry: +O 0.00000000 0.00000000 0.67105183 +C 0.00000000 0.00000000 -0.52477755 +H 0.93959977 0.00000000 -1.10994430 +H -0.93959977 0.00000000 -1.10994430 +""", +) + +entry( + index = 93, + label = "N=C", + molecule = +""" +1 N u0 p1 c0 {2,D} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.08222,-0.00485107,3.06854e-05,-3.08439e-08,1.00923e-11,9115.42,4.36611], Tmin=(10,'K'), Tmax=(928.945,'K')), + NASAPolynomial(coeffs=[0.887603,0.0136926,-6.98872e-06,1.74161e-09,-1.7038e-13,9502.37,18.4309], Tmin=(928.945,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (75.812,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (108.088,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 2, 'C=N': 1, 'H-N': 1} + +External symmetry: 1, optical isomers: 1 + +Geometry: +N 0.66408216 0.15430247 0.00000000 +C -0.58307890 -0.02891023 0.00000000 +H 1.16405252 -0.73380180 0.00000000 +H -1.24295947 0.83934733 0.00000000 +H -1.06786980 -1.01049236 0.00000000 +""", +) + +entry( + index = 94, + label = "O=CCC[CH2]", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +4 C u1 p0 c0 {3,S} {11,S} {12,S} +5 C u0 p0 c0 {1,D} {2,S} {10,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.7927,0.0283819,2.22999e-06,-1.45812e-08,5.3342e-12,-2520.69,10.804], Tmin=(10,'K'), Tmax=(1175.04,'K')), + NASAPolynomial(coeffs=[7.06548,0.0291635,-1.39876e-05,3.25501e-09,-2.97818e-13,-4112.9,-9.01553], Tmin=(1175.04,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-20.9425,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (282.692,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 3, 'C-H': 7, 'C=O': 1} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 8.41 kJ/mol +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 30.01 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +D 1 2 3 4 F +D 3 4 5 11 F +pivots: [4, 5], dihedral: [3, 4, 5, 11], rotor symmetry: 1, max scan energy: 1.02 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +O 1.93215179 -0.71784412 0.03984750 +C 1.49483145 0.39892837 -0.01074588 +C 0.03429343 0.74914345 -0.03621995 +C -0.90195553 -0.44886362 -0.00457517 +C -2.33634822 -0.07162735 0.00534714 +H 2.18466061 1.26893586 -0.04300079 +H -0.13546499 1.36577651 -0.92717771 +H -0.14910998 1.42110902 0.81180715 +H -0.65920987 -1.05954619 0.87759410 +H -0.68493137 -1.10549327 -0.85303807 +H -3.09817346 -0.80217306 -0.23085467 +H -2.65993508 0.89418234 0.37346169 +""", +) + +entry( + index = 95, + label = "[Li]NC=C", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 N u0 p1 c0 {1,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 Li u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.94943,0.00289045,7.78035e-05,-1.39697e-07,7.69516e-11,7198.08,7.74868], Tmin=(10,'K'), Tmax=(579.573,'K')), + NASAPolynomial(coeffs=[1.86063,0.0288299,-1.91542e-05,6.13628e-09,-7.51312e-13,7246.66,15.0169], Tmin=(579.573,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (59.8257,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (182.918,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'Li-N': 1, 'C-H': 3, 'C=C': 1, 'C-N': 1, 'H-N': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Bond ([[1, 3]]) broke during the scan.Significant difference observed between consecutive conformersCould not read energies + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li -0.23170979 -1.48331457 0.49114283 +N -1.15687116 -0.05258370 -0.21145052 +C -0.00844928 0.55470155 0.10096639 +C 1.22559660 -0.03665110 -0.09647398 +H -1.95871795 0.52667492 -0.01392995 +H -0.02643838 1.50970216 0.63731266 +H 2.12814231 0.44905344 0.24308122 +H 1.34253578 -0.77748661 -0.88694979 +""", +) + +entry( + index = 96, + label = "NtCCC[CH2]", + molecule = +""" +multiplicity 2 +1 N u0 p1 c0 {5,T} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +4 C u1 p0 c0 {2,S} {10,S} {11,S} +5 C u0 p0 c0 {1,T} {3,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.73583,0.0228054,2.86311e-05,-7.32776e-08,4.64076e-11,26989.4,11.0672], Tmin=(10,'K'), Tmax=(421.695,'K')), + NASAPolynomial(coeffs=[2.24686,0.0369292,-2.16087e-05,6.14829e-09,-6.80112e-13,27114.9,16.9649], Tmin=(421.695,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (224.376,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (257.749,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 3, 'C-H': 6, 'C#N': 1} +1D rotors: +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: Another conformer for NtCCC[CH2] exists which is 0.69 kJ/mol lower. +* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 10], invalidation reason: + + +External symmetry: 1, optical isomers: 2 + +Geometry: +N 1.73049800 1.40197500 -1.86121100 +C 1.13458500 0.94313200 -0.98656600 +C 0.36253700 0.36602200 0.11134500 +C -1.06169000 -0.05686700 -0.31540800 +C -1.89964500 -0.47505700 0.84123300 +H 0.90483300 -0.45981600 0.58279000 +H 0.27933700 1.16016500 0.85940300 +H -0.97548900 -0.82943000 -1.09659500 +H -1.56014700 0.79022600 -0.79771200 +H -1.46147100 -0.98562200 1.69130500 +H -2.97888900 -0.41024200 0.79081700 +""", +) + +entry( + index = 97, + label = "O=COC[CH2]", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u1 p0 c0 {1,S} {7,S} {8,S} +3 C u0 p0 c0 {4,S} {9,D} {10,S} +4 O u0 p2 c0 {1,S} {3,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 O u0 p2 c0 {3,D} +10 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.7975,0.025542,-3.20254e-06,-8.33444e-09,3.47086e-12,-23787.3,10.8625], Tmin=(10,'K'), Tmax=(1170.54,'K')), + NASAPolynomial(coeffs=[7.09221,0.0230641,-1.12795e-05,2.67432e-09,-2.49087e-13,-25160.2,-8.12092], Tmin=(1170.54,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-197.77,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (232.805,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 1, 'C-H': 5, 'C-O': 2, 'C=O': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Significant difference observed between consecutive conformersSignificant difference observed between consecutive conformers But unable to propose troubleshooting methods. +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 28.40 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +D 3 4 5 10 F +pivots: [4, 5], dihedral: [3, 4, 5, 9], rotor symmetry: 1, max scan energy: 1.19 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +O 1.84558576 -0.63966488 0.03191043 +C 1.34168439 0.44411931 -0.01444028 +O 0.03519420 0.69557014 -0.03742675 +C -0.82573014 -0.45260077 0.00439661 +C -2.22569146 0.00660993 -0.00333746 +H 1.89520655 1.39249502 -0.04510194 +H -0.58350856 -1.03449574 0.90459498 +H -0.60088177 -1.10334891 -0.84725555 +H -3.01758149 -0.70491105 -0.18750539 +H -2.47124308 1.01921707 0.28191976 +""", +) + +entry( + index = 98, + label = "O=CCC[O]", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,D} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 O u1 p2 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 O u0 p2 c0 {3,D} +10 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.91587,0.0211789,8.68009e-06,-1.92944e-08,6.8583e-12,-14953.3,11.0129], Tmin=(10,'K'), Tmax=(1127.8,'K')), + NASAPolynomial(coeffs=[6.82032,0.0236549,-1.16072e-05,2.74354e-09,-2.5369e-13,-16421,-6.95129], Tmin=(1127.8,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-124.284,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (232.805,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 2, 'C-H': 5, 'C=O': 1, 'C-O': 1} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 12.53 kJ/mol +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 14.76 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +O 2.22508857 0.15521879 0.22433934 +C 1.09089148 0.36299871 -0.10605877 +C 0.06439372 -0.71448914 -0.34047962 +C -1.26316175 -0.38788691 0.34187590 +O -1.89580412 0.71963795 -0.12148198 +H 0.72671379 1.39986980 -0.26243884 +H 0.46612327 -1.66968833 0.00144825 +H -0.10982255 -0.77564649 -1.41980825 +H -1.97833703 -1.22033977 0.20157670 +H -1.16099541 -0.31935013 1.43872418 +""", +) + +entry( + index = 99, + label = "O=CCO[CH2]", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,D} {8,S} +3 C u1 p0 c0 {4,S} {9,S} {10,S} +4 O u0 p2 c0 {1,S} {3,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 O u0 p2 c0 {2,D} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.75908,0.0250056,1.90461e-07,-1.33094e-08,5.61227e-12,-14149.9,11.1698], Tmin=(10,'K'), Tmax=(1029.48,'K')), + NASAPolynomial(coeffs=[5.4591,0.0265642,-1.39755e-05,3.56707e-09,-3.566e-13,-14932.6,0.817633], Tmin=(1029.48,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-117.65,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (232.805,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 1, 'C-H': 5, 'C-O': 2, 'C=O': 1} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 21.87 kJ/mol +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 29.05 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +D 1 2 3 4 F +D 4 5 9 10 F +D 3 4 5 10 F +pivots: [4, 5], dihedral: [3, 4, 5, 9], rotor symmetry: 1, max scan energy: 30.91 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +D 4 5 9 10 F + + +External symmetry: 1, optical isomers: 2 + +Geometry: +O -2.20488520 0.27069126 0.13432594 +C -1.08151701 0.26535930 -0.27984861 +C -0.03405011 -0.71885890 0.20382663 +O 1.23409464 -0.44843924 -0.34137852 +C 1.84932352 0.63865201 0.17589137 +H -0.73441881 0.97161489 -1.06175019 +H -0.32299795 -1.71942207 -0.12337037 +H -0.01210370 -0.71110535 1.30028757 +H 2.81618111 0.84213552 -0.25916374 +H 1.61314430 0.92243160 1.19711272 +""", +) + +entry( + index = 100, + label = "N=CCC[NH]", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {5,D} {10,S} +4 N u1 p1 c0 {2,S} {11,S} +5 N u0 p1 c0 {3,D} {12,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.84092,0.0214685,2.46378e-05,-3.99772e-08,1.49441e-11,28340.6,10.9975], Tmin=(10,'K'), Tmax=(964.983,'K')), + NASAPolynomial(coeffs=[3.67762,0.0358481,-1.90141e-05,4.89519e-09,-4.93359e-13,27734.1,8.47377], Tmin=(964.983,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (235.664,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (282.692,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 2, 'C-H': 5, 'H-N': 2, 'C-N': 1, 'C=N': 1} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 21.25 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +D 3 4 5 12 F +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 17.05 kJ/mol +pivots: [4, 5], dihedral: [3, 4, 5, 12], rotor symmetry: 1, max scan energy: 11.74 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +N -2.21930184 -0.10040756 0.28787278 +C -1.08250253 -0.33377384 -0.21373947 +C -0.05967070 0.74857286 -0.36827228 +C 1.23769620 0.41879439 0.36466186 +N 1.87774802 -0.74670209 -0.16742910 +H -2.78063317 -0.94910732 0.32047813 +H -0.77056087 -1.32891403 -0.55178515 +H -0.48411200 1.68306853 0.00173682 +H 0.16896662 0.86939396 -1.43200572 +H 1.92617153 1.27654164 0.30316839 +H 1.04332257 0.28764909 1.44125938 +H 2.71582425 -0.91894564 0.39171437 +""", +) + +entry( + index = 101, + label = "N=CCN[CH2]", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 N u0 p1 c0 {1,S} {4,S} {8,S} +3 C u0 p0 c0 {1,S} {5,D} {9,S} +4 C u1 p0 c0 {2,S} {10,S} {11,S} +5 N u0 p1 c0 {3,D} {12,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.77101,0.0194155,5.94556e-05,-1.35098e-07,8.96897e-11,27711.7,11.0741], Tmin=(10,'K'), Tmax=(392.325,'K')), + NASAPolynomial(coeffs=[1.62813,0.0412631,-2.40747e-05,6.84052e-09,-7.56107e-13,27879.9,19.4073], Tmin=(392.325,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (230.384,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (282.692,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 1, 'C-H': 5, 'C-N': 2, 'H-N': 2, 'C=N': 1} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 23.34 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +D 3 4 5 10 F +D 9 3 4 5 F +D 3 4 5 11 F +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 42.75 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +D 3 4 5 10 F +D 7 2 3 9 F +D 3 4 5 11 F +pivots: [4, 5], dihedral: [3, 4, 5, 11], rotor symmetry: 1, max scan energy: 60.66 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +D 10 3 4 5 F +D 4 5 11 12 F +D 9 3 4 5 F +D 1 2 3 4 F + + +External symmetry: 1, optical isomers: 2 + +Geometry: +N 1.78104237 -0.78630067 0.01828883 +C 1.42474920 0.42397532 0.01438359 +C -0.02104014 0.81185228 -0.00255499 +N -0.87837758 -0.32334225 -0.14952549 +C -2.22382698 -0.22153187 0.11634950 +H 2.79207406 -0.88249684 0.04432206 +H 2.13007052 1.26196608 0.03836031 +H -0.22233238 1.36517524 0.92963302 +H -0.17708024 1.53164706 -0.81794487 +H -0.41605501 -1.20154690 0.02915311 +H -2.69613092 0.73261361 -0.07903405 +H -2.80945203 -1.12509391 0.02703176 +""", +) + +entry( + index = 102, + label = "O=S[=O][C]CC[CH2]", + molecule = +""" +multiplicity 2 +1 S u0 p0 c0 {2,D} {3,D} {4,S} {6,S} +2 O u0 p2 c0 {1,D} +3 O u0 p2 c0 {1,D} +4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +5 C u0 p0 c0 {4,S} {7,S} {10,S} {11,S} +6 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +7 C u1 p0 c0 {5,S} {15,S} {16,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.45669,0.0545486,-2.82219e-05,4.28915e-09,6.23838e-13,-28709.9,13.8241], Tmin=(10,'K'), Tmax=(1285.7,'K')), + NASAPolynomial(coeffs=[12.0641,0.0365902,-1.75611e-05,4.09736e-09,-3.76466e-13,-31652.2,-32.7001], Tmin=(1285.7,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-238.741,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (382.466,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 2, 'C-H': 9, 'C-S': 2, 'O=S': 2} +1D rotors: +pivots: [2, 4], dihedral: [1, 2, 4, 8], rotor symmetry: 3, max scan energy: 8.50 kJ/mol +pivots: [2, 5], dihedral: [1, 2, 5, 6], rotor symmetry: 1, max scan energy: 16.72 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +D 14 6 7 16 F +pivots: [5, 6], dihedral: [2, 5, 6, 7], rotor symmetry: 1, max scan energy: 26.54 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +D 14 6 7 16 F +pivots: [6, 7], dihedral: [5, 6, 7, 15], rotor symmetry: 1, max scan energy: 1.05 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +O 0.97154173 -1.01295138 1.13640212 +S 0.83316164 -0.16582519 -0.01451862 +O 0.95865201 -0.72332316 -1.33186041 +C 2.00881425 1.14987812 0.13339606 +C -0.74080003 0.66306644 0.09088828 +C -1.88335451 -0.34607861 -0.00319248 +C -3.21283620 0.31247262 0.02328706 +H 2.98794306 0.67681418 0.06820237 +H 1.89433284 1.63684622 1.09980561 +H 1.87766298 1.85194178 -0.68762343 +H -0.76119710 1.19827809 1.04175661 +H -0.77784329 1.38202401 -0.73024417 +H -1.79541639 -1.07034167 0.81015430 +H -1.75998033 -0.92180984 -0.93208608 +H -3.36194192 1.27886574 -0.44212813 +H -4.08485675 -0.22431074 0.36989524 +""", +) + +entry( + index = 103, + label = "[Li]OS[=O][=C]C", + molecule = +""" +1 S u0 p0 c0 {2,S} {3,D} {4,S} {5,D} +2 O u0 p2 c0 {1,S} {6,S} +3 O u0 p2 c0 {1,D} +4 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {1,D} {10,S} {11,S} +6 Li u0 p0 c0 {2,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.81972,0.0117873,0.000163534,-3.98089e-07,2.83019e-10,-45083.2,11.0026], Tmin=(10,'K'), Tmax=(488.251,'K')), + NASAPolynomial(coeffs=[4.97339,0.0377532,-2.50474e-05,7.97282e-09,-9.69665e-13,-45618,1.94081], Tmin=(488.251,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-374.882,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (257.749,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 5, 'C=S': 1, 'C-S': 1, 'O-S': 1, 'Li-O': 1, 'O=S': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Bond ([[1, 2]]) broke during the scan.Bond ([[1, 2]]) broke during the scan. But unable to propose troubleshooting methods. +pivots: [3, 6], dihedral: [2, 3, 6, 9], rotor symmetry: 3, max scan energy: 10.96 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li 2.25813273 0.62574404 -0.08097696 +O 0.53043073 1.23018342 -0.49992352 +S -0.06000608 -0.07291001 -0.09725375 +O -0.34439027 -0.99361509 -1.16671980 +C 1.04695338 -0.70989880 1.00580758 +C -1.61994556 0.37578400 0.62602140 +H 0.93246474 -1.78367219 1.11182928 +H 0.97975132 -0.18290747 1.96002060 +H -2.10132708 -0.53299545 0.98202295 +H -1.44893583 1.07122935 1.44549732 +H -2.21864315 0.84537908 -0.15323430 +""", +) + +entry( + index = 104, + label = "CCOC=C", + molecule = +""" +1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {5,D} {11,S} +5 C u0 p0 c0 {4,D} {12,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.84289,0.0171706,4.86789e-05,-7.19395e-08,2.89812e-11,-19068.9,9.40741], Tmin=(10,'K'), Tmax=(826.258,'K')), + NASAPolynomial(coeffs=[1.067,0.0439821,-2.4273e-05,6.5103e-09,-6.82142e-13,-19066.6,19.5073], Tmin=(826.258,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-158.54,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (307.635,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 1, 'C-H': 8, 'C-O': 2, 'C=C': 1} +1D rotors: +pivots: [1, 2], dihedral: [6, 1, 2, 3], rotor symmetry: 3, max scan energy: 12.24 kJ/mol +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 44.29 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +D 2 3 4 5 F +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 24.47 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +C 2.23290027 0.04643045 0.00000031 +C 0.78053114 0.45879552 0.00000023 +O -0.01236128 -0.71547410 -0.00000017 +C -1.34813976 -0.55387367 0.00000026 +C -2.03851460 0.58154025 -0.00000023 +H 2.46465059 -0.54784075 -0.88457907 +H 2.46464960 -0.54784346 0.88457814 +H 2.87175980 0.93099341 0.00000202 +H 0.54001677 1.05894063 0.88572572 +H 0.54001708 1.05894118 -0.88572496 +H -1.84126392 -1.51959588 0.00000112 +H -1.58098825 1.56066388 -0.00000126 +H -3.11770253 0.53096337 0.00000043 +""", +) + +entry( + index = 105, + label = "CCOC[=O]OCC", + molecule = +""" +1 O u0 p2 c0 {4,S} {8,S} +2 O u0 p2 c0 {5,S} {8,S} +3 O u0 p2 c0 {8,D} +4 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +5 C u0 p0 c0 {2,S} {7,S} {11,S} {12,S} +6 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +7 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +8 C u0 p0 c0 {1,S} {2,S} {3,D} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.21383,0.0849652,-0.000291805,7.48629e-07,-6.60823e-10,-80073.1,12.4536], Tmin=(10,'K'), Tmax=(400.54,'K')), + NASAPolynomial(coeffs=[-0.364314,0.0693851,-4.1293e-05,1.18286e-08,-1.31071e-12,-79374.9,31.5805], Tmin=(400.54,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-665.794,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (432.353,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 2, 'C-H': 10, 'C-O': 4, 'C=O': 1} +1D rotors: +pivots: [1, 2], dihedral: [9, 1, 2, 3], rotor symmetry: 3, max scan energy: 12.90 kJ/mol +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 29.18 kJ/mol +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 38.08 kJ/mol +pivots: [4, 6], dihedral: [3, 4, 6, 7], rotor symmetry: 1, max scan energy: 38.09 kJ/mol +pivots: [6, 7], dihedral: [4, 6, 7, 8], rotor symmetry: 1, max scan energy: 29.18 kJ/mol +pivots: [7, 8], dihedral: [6, 7, 8, 16], rotor symmetry: 3, max scan energy: 12.90 kJ/mol + + +External symmetry: 2, optical isomers: 1 + +Geometry: +C 3.42404762 -0.76070580 -0.00022962 +C 2.33446522 0.28238030 -0.00042368 +O 1.07679774 -0.40807442 -0.00029739 +C 0.00000000 0.37035101 -0.00046768 +O -0.00000005 1.57264299 -0.00066704 +O -1.07679771 -0.40807446 -0.00029494 +C -2.33446519 0.28238027 -0.00041798 +C -3.42404761 -0.76070581 -0.00023563 +H 3.35620648 -1.39430647 -0.88518442 +H 4.39927411 -0.27144559 -0.00032488 +H 3.35621515 -1.39397119 0.88496578 +H 2.38442587 0.92356529 -0.88266226 +H 2.38442747 0.92389643 0.88157415 +H -2.38442928 0.92388815 0.88158583 +H -2.38442397 0.92357354 -0.88265057 +H -3.35621513 -1.39398109 0.88495268 +H -3.35620650 -1.39429659 -0.88519752 +H -4.39927408 -0.27144558 -0.00032557 +""", +) + +entry( + index = 106, + label = "COC[CH]OC", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +2 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {6,S} {12,S} {13,S} {14,S} +4 C u1 p0 c0 {1,S} {6,S} {15,S} +5 O u0 p2 c0 {1,S} {2,S} +6 O u0 p2 c0 {3,S} {4,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.2406,0.070506,-0.000171881,3.09281e-07,-2.08971e-10,-22829,13.1729], Tmin=(10,'K'), Tmax=(489.702,'K')), + NASAPolynomial(coeffs=[2.70531,0.0493496,-2.888e-05,8.1487e-09,-8.92084e-13,-22470.5,18.4986], Tmin=(489.702,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-189.836,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (336.736,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-O': 4, 'C-H': 9, 'C-C': 1} +1D rotors: +pivots: [1, 2], dihedral: [7, 1, 2, 3], rotor symmetry: 3, max scan energy: 8.28 kJ/mol +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 16.94 kJ/mol +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 23.15 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +D 3 4 5 12 F +pivots: [4, 5], dihedral: [3, 4, 5, 6], rotor symmetry: 1, max scan energy: 38.93 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +D 12 3 4 5 F +D 1 2 3 4 F +pivots: [5, 6], dihedral: [4, 5, 6, 13], rotor symmetry: 3, max scan energy: 5.44 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 1.76280445 -1.14028112 0.01535472 +O 1.85942493 0.22225258 -0.31413538 +C 0.84295577 1.02552508 0.27589970 +C -0.52416311 0.78009486 -0.23463114 +O -1.25775150 -0.14695975 0.42283115 +C -2.52686961 -0.41591117 -0.13591336 +H 0.85826449 -1.60178204 -0.39638648 +H 1.75831141 -1.28893213 1.10351439 +H 2.63705044 -1.63474514 -0.40709567 +H 0.84672224 0.89000675 1.36637162 +H 1.13625240 2.05278481 0.05370717 +H -0.79252016 0.98513323 -1.26794064 +H -2.42920783 -0.79546964 -1.15823456 +H -2.99747553 -1.17400647 0.48667050 +H -3.14507867 0.48638583 -0.14296880 +""", +) + +entry( + index = 107, + label = "[O-][Np][=O]O[Li]", + molecule = +""" +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p3 c-1 {4,S} +3 O u0 p2 c0 {4,D} +4 N u0 p0 c+1 {1,S} {2,S} {3,D} +5 Li u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.95668,0.00224764,6.75905e-05,-1.43287e-07,8.99133e-11,-34037.7,8.08388], Tmin=(10,'K'), Tmax=(544.829,'K')), + NASAPolynomial(coeffs=[4.02616,0.016487,-1.22206e-05,4.0602e-09,-4.98695e-13,-34264.2,5.78186], Tmin=(544.829,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-283.026,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (108.088,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'Li-O': 1, 'N=O': 1, 'N-O': 2} +1D rotors: +* Invalidated! pivots: [2, 4], dihedral: [1, 2, 4, 5], invalidation reason: Bond ([[1, 5]]) broke during the scan.Bond ([[4, 5]]) broke during the scan.The rotor scan has a barrier of 838.64 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) + + +External symmetry: 2, optical isomers: 1 + +Geometry: +O 0.44869627 -1.07437932 -0.00001231 +N -0.23520208 -0.00003792 -0.00000119 +O -1.43033770 -0.00025963 0.00001016 +O 0.44830940 1.07454773 -0.00001231 +Li 1.97168509 0.00024782 0.00003756 +""", +) + +entry( + index = 108, + label = "[Li]SSSSSS[Li]", + molecule = +""" +1 S u0 p2 c0 {2,S} {3,S} +2 S u0 p2 c0 {1,S} {4,S} +3 S u0 p2 c0 {1,S} {5,S} +4 S u0 p2 c0 {2,S} {6,S} +5 S u0 p2 c0 {3,S} {7,S} +6 S u0 p2 c0 {4,S} {8,S} +7 Li u0 p0 c0 {5,S} +8 Li u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.30954,0.0560127,0.000196548,-1.05043e-06,1.17098e-09,-27522.4,14.7361], Tmin=(10,'K'), Tmax=(369.41,'K')), + NASAPolynomial(coeffs=[15.5412,0.015747,-1.42513e-05,5.48079e-09,-7.52375e-13,-29055.1,-40.607], Tmin=(369.41,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-228.772,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (182.918,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'Li-S': 2, 'S-S': 5} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Bond ([[3, 8]]) broke during the scan.Bond ([[1, 5]]) broke during the scan.Bond ([[1, 2]]) broke during the scan.Bond ([[7, 8]]) broke during the scan.Bond ([[4, 5]]) broke during the scan.Bond ([[1, 7]]) broke during the scan. +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: Bond ([[1, 5]]) broke during the scan.Bond ([[1, 2]]) broke during the scan.Bond ([[3, 8]]) broke during the scan.Bond ([[3, 4]]) broke during the scan.Bond ([[7, 8]]) broke during the scan.Bond ([[2, 8]]) broke during the scan.Bond ([[5, 6]]) broke during the scan.Bond ([[6, 7]]) broke during the scan.Bond ([[1, 7]]) broke during the scan.Bond ([[2, 3]]) broke during the scan.Bond ([[1, 8]]) broke during the scan.Bond ([[4, 5]]) broke during the scan.Significant difference observed between consecutive conformersThe rotor scan has a barrier of 4638.47 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) +* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason: Bond ([[3, 8]]) broke during the scan.Bond ([[7, 8]]) broke during the scan.Significant difference observed between consecutive conformersCould not read energies +* Invalidated! pivots: [5, 6], dihedral: [4, 5, 6, 7], invalidation reason: Bond ([[3, 8]]) broke during the scan.Bond ([[7, 8]]) broke during the scan.Bond ([[1, 5]]) broke during the scan.Bond ([[1, 7]]) broke during the scan.Bond ([[1, 2]]) broke during the scan.Bond ([[3, 4]]) broke during the scan.Significant difference observed between consecutive conformersCould not read energies +* Invalidated! pivots: [6, 7], dihedral: [5, 6, 7, 8], invalidation reason: Bond ([[1, 5]]) broke during the scan.Bond ([[4, 5]]) broke during the scan.Bond ([[2, 8]]) broke during the scan.Bond ([[3, 8]]) broke during the scan.Bond ([[7, 8]]) broke during the scan.Bond ([[1, 2]]) broke during the scan.Bond ([[3, 4]]) broke during the scan.Significant difference observed between consecutive conformersThe rotor scan has a barrier of 237.71 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li -0.29772235 1.05143173 1.58432106 +S 1.86737597 1.47856214 0.61820790 +S 1.78870604 0.04532187 -0.85142696 +S 1.09821354 -1.72581236 -0.09506836 +S -0.72880491 -1.35829842 0.81752683 +S -2.02714156 -0.50336881 -0.50965304 +S -1.96695750 1.52131562 -0.08214317 +Li 0.14957097 1.84195652 -1.03805980 +""", +) + +entry( + index = 109, + label = "[Li]SS[S]", + molecule = +""" +multiplicity 2 +1 S u0 p2 c0 {2,S} {4,S} +2 S u0 p2 c0 {1,S} {3,S} +3 S u1 p2 c0 {2,S} +4 Li u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.82825,0.0127896,6.63646e-05,-2.64399e-07,2.50127e-10,-3317.63,10.5702], Tmin=(10,'K'), Tmax=(417.251,'K')), + NASAPolynomial(coeffs=[7.236,0.00647912,-5.70617e-06,2.15137e-09,-2.90898e-13,-3831.45,-5.64108], Tmin=(417.251,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-27.5851,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (83.1447,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'Li-S': 1, 'S-S': 2} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: The rotor scan has a barrier of 87.47 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) + + +External symmetry: 2, optical isomers: 1 + +Geometry: +Li -0.00029164 -1.88061351 0.00031014 +S -1.64056014 -0.25705326 0.00006949 +S 0.00005708 0.86696251 -0.00008210 +S 1.64043728 -0.25736778 0.00006951 +""", +) + +entry( + index = 110, + label = "O=C1O[C][F]C[F]O1", + molecule = +""" +multiplicity 2 +1 F u0 p3 c0 {6,S} +2 F u0 p3 c0 {7,S} +3 O u0 p2 c0 {6,S} {8,S} +4 O u0 p2 c0 {7,S} {8,S} +5 O u0 p2 c0 {8,D} +6 C u0 p0 c0 {1,S} {3,S} {7,S} {9,S} +7 C u1 p0 c0 {2,S} {4,S} {6,S} +8 C u0 p0 c0 {3,S} {4,S} {5,D} +9 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.86634,0.00863828,0.000134234,-3.08225e-07,2.09389e-10,-88378,13.6803], Tmin=(10,'K'), Tmax=(497.078,'K')), + NASAPolynomial(coeffs=[3.50637,0.0366549,-2.61131e-05,8.49208e-09,-1.03119e-12,-88652.6,12.0437], Tmin=(497.078,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-734.85,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (207.862,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-F': 2, 'C-O': 4, 'C=O': 1, 'C-H': 1, 'C-C': 1} + +External symmetry: 1, optical isomers: 2 + +Geometry: +O -2.49813862 -0.09477813 0.04675173 +C -1.32598681 -0.05460666 -0.00860489 +O -0.48792523 -1.05338479 0.42866284 +C 0.79766886 -0.65668318 0.27258337 +F 1.57580340 -1.57799760 -0.26438298 +C 0.78160522 0.71883545 -0.34111839 +F 1.28515396 1.65541154 0.50098883 +O -0.58731034 0.95595871 -0.52236837 +H 1.30790394 0.79265665 -1.29432730 +""", +) + +entry( + index = 111, + label = "O=C[OC]O[CH2]", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {5,S} {6,S} +3 O u0 p2 c0 {5,D} +4 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {2,S} {3,D} +6 C u1 p0 c0 {2,S} {10,S} {11,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.74465,0.0341353,-5.70048e-06,-1.50671e-08,7.28235e-12,-47095.4,11.2649], Tmin=(10,'K'), Tmax=(1049.4,'K')), + NASAPolynomial(coeffs=[9.75904,0.0258208,-1.46996e-05,3.91691e-09,-4.0085e-13,-49162.2,-21.8741], Tmin=(1049.4,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-391.539,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (241.12,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-O': 4, 'C=O': 1, 'C-H': 5} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 40.92 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +D 5 6 10 11 F +pivots: [2, 5], dihedral: [1, 2, 5, 6], rotor symmetry: 1, max scan energy: 38.03 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +D 2 5 6 11 F +D 5 6 10 11 F +pivots: [3, 4], dihedral: [2, 3, 4, 7], rotor symmetry: 3, max scan energy: 3.20 kJ/mol +pivots: [5, 6], dihedral: [2, 5, 6, 10], rotor symmetry: 2, max scan energy: 22.75 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +D 5 6 10 11 F + + +External symmetry: 1, optical isomers: 2 + +Geometry: +O -0.02738340 -1.29667643 0.01701349 +C -0.04654373 -0.09957343 0.01792455 +O 1.00178444 0.70918265 0.00892019 +C 2.26790493 0.04964347 -0.00536109 +O -1.14963582 0.66996278 0.02591696 +C -2.35646901 0.03677362 0.06548275 +H 2.36545828 -0.56802926 -0.89785256 +H 2.38171168 -0.57579049 0.87971871 +H 3.00945441 0.84359598 -0.00887538 +H -3.19164285 0.70619022 -0.04866512 +H -2.38023833 -1.03409239 -0.05711663 +""", +) + +entry( + index = 112, + label = "[CH2]CtN", + molecule = +""" +multiplicity 2 +1 N u0 p1 c0 {3,T} +2 C u1 p0 c0 {3,S} {4,S} {5,S} +3 C u0 p0 c0 {1,T} {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.97566,0.00147517,3.87512e-05,-7.48941e-08,4.50762e-11,30070.6,5.57726], Tmin=(10,'K'), Tmax=(528.34,'K')), + NASAPolynomial(coeffs=[3.189,0.0126304,-7.68159e-06,2.3224e-09,-2.74994e-13,30081.2,8.18373], Tmin=(528.34,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (250.013,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (108.088,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C#N': 1, 'C-H': 2, 'C-C': 1} + +External symmetry: 2, optical isomers: 1 + +Geometry: +C 0.00000000 0.00000000 1.19081292 +C 0.00000000 0.00000000 -0.19034534 +N 0.00000000 0.00000000 -1.35151389 +H 0.93626596 0.00000000 1.72908334 +H -0.93626596 0.00000000 1.72908334 +""", +) + +entry( + index = 113, + label = "[Li]N=[C]C", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u1 p0 c0 {1,S} {3,D} +3 N u0 p1 c0 {2,D} {7,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 Li u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.65421,0.0327694,-8.43234e-05,1.44345e-07,-9.36987e-11,20975.3,7.48533], Tmin=(10,'K'), Tmax=(485.128,'K')), + NASAPolynomial(coeffs=[4.29295,0.0181564,-1.02414e-05,2.82773e-09,-3.05595e-13,21023.3,5.99936], Tmin=(485.128,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (174.387,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (157.975,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'Li-N': 1, 'C-H': 3, 'C-C': 1, 'C=N': 1} +1D rotors: +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: not a torsional mode (angles = 179.96, 109.61 degrees) + + +External symmetry: 3, optical isomers: 1 + +Geometry: +Li -3.06419338 -0.00016070 0.00336616 +N -1.00552464 0.00008324 -0.00204369 +C 0.13792585 0.00002801 -0.00106716 +C 1.58957226 -0.00008390 0.00115542 +H 1.95579451 -0.89431229 -0.50167921 +H 1.95287018 0.01039226 1.02812201 +H 1.95588321 0.88363931 -0.51986697 +""", +) + +entry( + index = 114, + label = "[Li]N=CC", + molecule = +""" +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 N u0 p1 c0 {2,D} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 Li u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.71148,0.028102,-6.80134e-05,1.41494e-07,-1.0724e-10,11587,7.8912], Tmin=(10,'K'), Tmax=(461.055,'K')), + NASAPolynomial(coeffs=[2.71649,0.0241076,-1.39382e-05,3.90358e-09,-4.2523e-13,11813,13.3765], Tmin=(461.055,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (96.333,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (178.761,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'Li-N': 1, 'C-H': 4, 'C-C': 1, 'C=N': 1} +1D rotors: +pivots: [3, 4], dihedral: [2, 3, 4, 6], rotor symmetry: 3, max scan energy: 5.14 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li 2.61674894 -0.54234889 0.00002700 +N 1.01717182 0.07357765 0.00001383 +C -0.14889597 0.50859545 0.00000437 +C -1.41462347 -0.32673923 0.00000301 +H -0.37138717 1.60123753 -0.00004874 +H -2.02582212 -0.09645732 0.87881869 +H -2.02579297 -0.09649924 -0.87884411 +H -1.16649739 -1.38892503 0.00003147 +""", +) + +entry( + index = 115, + label = "[Li]OC[=O]OCCO[C]1OCCO1", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {8,S} {11,S} +2 O u0 p2 c0 {9,S} {11,S} +3 O u0 p2 c0 {10,S} {11,S} +4 O u0 p2 c0 {7,S} {12,S} +5 O u0 p2 c0 {12,S} {13,S} +6 O u0 p2 c0 {12,D} +7 C u0 p0 c0 {4,S} {8,S} {14,S} {15,S} +8 C u0 p0 c0 {1,S} {7,S} {16,S} {17,S} +9 C u0 p0 c0 {2,S} {10,S} {18,S} {19,S} +10 C u0 p0 c0 {3,S} {9,S} {20,S} {21,S} +11 C u1 p0 c0 {1,S} {2,S} {3,S} +12 C u0 p0 c0 {4,S} {5,S} {6,D} +13 Li u0 p0 c0 {5,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.75158,0.138374,-0.000562608,1.53257e-06,-1.46938e-09,-121666,18.4317], Tmin=(10,'K'), Tmax=(355.521,'K')), + NASAPolynomial(coeffs=[0.455181,0.0918228,-6.07855e-05,1.8852e-08,-2.2181e-12,-121045,33.5695], Tmin=(355.521,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-1011.64,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (507.183,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'Li-O': 1, 'C-O': 9, 'C-C': 2, 'C=O': 1, 'C-H': 8} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: +* Invalidated! pivots: [3, 5], dihedral: [2, 3, 5, 6], invalidation reason: +* Invalidated! pivots: [5, 6], dihedral: [3, 5, 6, 7], invalidation reason: +* Invalidated! pivots: [6, 7], dihedral: [5, 6, 7, 8], invalidation reason: +* Invalidated! pivots: [7, 8], dihedral: [6, 7, 8, 9], invalidation reason: +* Invalidated! pivots: [8, 9], dihedral: [7, 8, 9, 10], invalidation reason: + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li 5.62009559 0.53270775 -0.31124866 +O 3.83849498 1.08783719 -0.36393360 +C 3.64651509 -0.11482735 -0.03518832 +O 4.57897270 -0.93722777 0.13040618 +O 2.39988517 -0.56740056 0.15442057 +C 1.34327791 0.36673511 -0.02961815 +C 0.06552619 -0.38583481 0.26312151 +O -0.99961577 0.53272354 0.05769874 +C -2.21059471 0.08239610 0.44428208 +O -3.15131544 1.07256915 0.44240307 +C -4.30598986 0.59712964 -0.24369464 +C -4.08795727 -0.90834530 -0.26622473 +O -2.67301295 -1.00677064 -0.26639919 +H 1.34254288 0.74819764 -1.05241188 +H 1.45788217 1.21429473 0.64804844 +H 0.05603550 -0.74636783 1.29559775 +H -0.03725521 -1.24381169 -0.40653498 +H -4.32802149 1.02410033 -1.25038113 +H -5.19694003 0.90363788 0.30304886 +H -4.47117068 -1.39641250 -1.16043119 +H -4.49982055 -1.39251146 0.62475375 +""", +) + +entry( + index = 116, + label = "O=[C]OC[F]C[F]O[Li]", + molecule = +""" +multiplicity 2 +1 F u0 p3 c0 {6,S} +2 F u0 p3 c0 {7,S} +3 O u0 p2 c0 {6,S} {8,S} +4 O u0 p2 c0 {7,S} {9,S} +5 O u0 p2 c0 {8,D} +6 C u0 p0 c0 {1,S} {3,S} {7,S} {10,S} +7 C u0 p0 c0 {2,S} {4,S} {6,S} {11,S} +8 C u1 p0 c0 {3,S} {5,D} +9 Li u0 p0 c0 {4,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.3912,0.0628009,-8.24794e-05,6.5321e-08,-2.26929e-11,-105863,14.473], Tmin=(10,'K'), Tmax=(654.939,'K')), + NASAPolynomial(coeffs=[7.37629,0.0384622,-2.67369e-05,8.58024e-09,-1.03413e-12,-106385,-3.06621], Tmin=(654.939,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-880.201,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (257.749,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=O': 1, 'C-C': 1, 'C-H': 2, 'C-F': 2, 'C-O': 3, 'Li-O': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: Another conformer for O=[C]OC[F]C[F]O[Li] exists which is 0.94 kJ/mol lower. +* Invalidated! pivots: [4, 6], dihedral: [3, 4, 6, 7], invalidation reason: Another conformer for O=[C]OC[F]C[F]O[Li] exists which is 6.23 kJ/mol lower. But unable to propose troubleshooting methods. +* Invalidated! pivots: [6, 8], dihedral: [4, 6, 8, 9], invalidation reason: + + +External symmetry: 1, optical isomers: 2 + +Geometry: +O -2.99508314 -0.71424534 0.23117819 +C -2.09633350 -0.11258515 -0.22460767 +O -0.84280654 -0.08982312 0.22765934 +C 0.07552098 0.70877929 -0.48914829 +F 0.13570435 1.93111131 0.09481565 +C 1.43114838 0.00119668 -0.47859152 +F 1.69540623 -0.10507473 1.11798345 +O 1.43918985 -1.18617766 -0.92650102 +Li 1.41928113 -1.87602247 0.74687257 +H -0.26847996 0.83143348 -1.51954770 +H 2.24595864 0.69415361 -0.73291377 +""", +) + +entry( + index = 117, + label = "[CH3]", + molecule = +""" +multiplicity 2 +1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.9921,0.000373272,9.29867e-06,-1.0512e-08,3.94584e-12,16361.2,0.199303], Tmin=(10,'K'), Tmax=(673.422,'K')), + NASAPolynomial(coeffs=[3.18361,0.00517559,-1.39825e-06,7.77221e-11,1.44999e-14,16470.1,3.78012], Tmin=(673.422,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (136.032,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (83.1447,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 3} + +External symmetry: 6, optical isomers: 1 + +Geometry: +C 0.00000000 0.00000000 0.00000000 +H 1.07953380 0.00000000 0.00000000 +H -0.53976690 0.93490370 0.00000000 +H -0.53976690 -0.93490370 0.00000000 +""", +) + +entry( + index = 118, + label = "[Li]OC[=O]OC", + molecule = +""" +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {5,S} {6,S} +3 O u0 p2 c0 {5,D} +4 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {2,S} {3,D} +6 Li u0 p0 c0 {2,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.65963,0.0337136,-6.80364e-05,1.5491e-07,-1.3672e-10,-86561.4,9.89951], Tmin=(10,'K'), Tmax=(405.141,'K')), + NASAPolynomial(coeffs=[2.52777,0.0330551,-2.17863e-05,6.71104e-09,-7.84865e-13,-86372.5,15.536], Tmin=(405.141,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-719.719,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (199.547,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 3, 'C-O': 3, 'Li-O': 1, 'C=O': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Bond ([[1, 4]]) broke during the scan.Bond ([[1, 2]]) broke during the scan.The rotor scan has a barrier of 352.57 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) +pivots: [3, 5], dihedral: [2, 3, 5, 6], rotor symmetry: 2, max scan energy: 39.88 kJ/mol +pivots: [5, 6], dihedral: [3, 5, 6, 7], rotor symmetry: 3, max scan energy: 3.18 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li 2.32284747 -0.71573642 0.00039492 +O 1.39854286 0.88820375 -0.00012639 +C 0.40349369 0.12323511 -0.00002685 +O 0.50524016 -1.13574728 0.00020648 +O -0.80375439 0.69941157 -0.00010632 +C -1.92343462 -0.17595307 -0.00000070 +H -1.92341418 -0.80989255 0.88723880 +H -1.92326021 -0.81030876 -0.88694064 +H -2.80117178 0.46706031 -0.00022479 +""", +) + +entry( + index = 119, + label = "CC=O", + molecule = +""" +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.97375,0.00138089,3.93603e-05,-5.68697e-08,2.65344e-11,-21440,7.3352], Tmin=(10,'K'), Tmax=(553.447,'K')), + NASAPolynomial(coeffs=[1.46376,0.019522,-9.80819e-06,2.35832e-09,-2.20271e-13,-21162.2,17.9595], Tmin=(553.447,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-178.276,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (153.818,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 1, 'C-H': 4, 'C=O': 1} +1D rotors: +pivots: [1, 2], dihedral: [4, 1, 2, 3], rotor symmetry: 3, max scan energy: 4.57 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +C 1.16318107 -0.14751851 -0.00000730 +C -0.23352905 0.39621664 -0.00003398 +O -1.22714130 -0.27637258 -0.00053479 +H 1.69804729 0.22679869 -0.87683072 +H 1.69634923 0.22329875 0.87936235 +H 1.15401286 -1.23577865 -0.00206977 +H -0.31081906 1.50446595 0.00052493 +""", +) + +entry( + index = 120, + label = "O=C[[Li]]O[Li]", + molecule = +""" +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 Li u0 p0 c0 {3,S} +5 Li u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.88159,0.00771836,7.57875e-05,-2.02617e-07,1.48082e-10,-48995.3,8.1825], Tmin=(10,'K'), Tmax=(500.259,'K')), + NASAPolynomial(coeffs=[5.95115,0.0139078,-1.09482e-05,3.82629e-09,-4.90478e-13,-49486.9,-3.21214], Tmin=(500.259,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-407.398,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (108.088,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=O': 1, 'C-Li': 1, 'Li-O': 1, 'C-O': 1} +1D rotors: +* Invalidated! pivots: [2, 4], dihedral: [1, 2, 4, 5], invalidation reason: Bond ([[1, 5]]) broke during the scan.Bond ([[4, 5]]) broke during the scan.Significant difference observed between consecutive conformersBond ([[1, 3]]) broke during the scan.Bond ([[2, 3]]) broke during the scan.The rotor scan has a barrier of 2070.99 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) + + +External symmetry: 1, optical isomers: 1 + +Geometry: +O 0.75497260 -0.61072885 -0.00002187 +C 0.05436362 0.56031792 0.00000135 +Li 1.96480243 0.68669106 0.00004198 +O -1.19360227 0.44434888 -0.00000444 +Li -0.90443243 -1.36406578 0.00005362 +""", +) + +entry( + index = 121, + label = "CCC", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.9555,0.00251688,7.99058e-05,-1.28495e-07,6.74156e-11,-14245.8,6.71064], Tmin=(10,'K'), Tmax=(490.12,'K')), + NASAPolynomial(coeffs=[0.0397609,0.0344763,-1.79115e-05,4.56543e-09,-4.60215e-13,-13862,22.8092], Tmin=(490.12,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-118.47,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (249.434,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 2, 'C-H': 8} +1D rotors: +pivots: [1, 2], dihedral: [4, 1, 2, 3], rotor symmetry: 3, max scan energy: 12.38 kJ/mol +pivots: [2, 3], dihedral: [1, 2, 3, 9], rotor symmetry: 3, max scan energy: 12.38 kJ/mol + + +External symmetry: 2, optical isomers: 1 + +Geometry: +C 1.26788914 0.00008019 0.25915408 +C 0.00000000 0.00000000 -0.58546348 +C -1.26788914 -0.00008019 0.25915408 +H 1.30983724 -0.88179406 0.90358697 +H 1.30919298 0.88126682 0.90457183 +H 2.16594743 0.00076862 -0.36150799 +H 0.00013165 -0.87456627 -1.24300454 +H -0.00013165 0.87456627 -1.24300454 +H -1.30983724 0.88179406 0.90358697 +H -2.16594743 -0.00076862 -0.36150799 +H -1.30919298 -0.88126682 0.90457183 +""", +) + +entry( + index = 122, + label = "C[CH]C", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u1 p0 c0 {1,S} {2,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.70959,0.033803,-0.000160338,4.46071e-07,-3.88977e-10,8800.49,8.16573], Tmin=(10,'K'), Tmax=(422.78,'K')), + NASAPolynomial(coeffs=[-0.140949,0.0317626,-1.66053e-05,4.19316e-09,-4.12474e-13,9469.9,27.4936], Tmin=(422.78,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (73.1627,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (224.491,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 2, 'C-H': 7} +1D rotors: +pivots: [1, 2], dihedral: [4, 1, 2, 3], rotor symmetry: 3, max scan energy: 2.70 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +D 1 2 3 7 F +pivots: [2, 3], dihedral: [1, 2, 3, 8], rotor symmetry: 3, max scan energy: 2.34 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +D 6 1 2 7 F + + +External symmetry: 1, optical isomers: 1 + +Geometry: +C -0.00558570 -0.19802489 1.29032381 +C 0.04795234 0.53462521 0.00000000 +C -0.00558570 -0.19802489 -1.29032381 +H 0.71430070 -1.02392781 1.31222296 +H 0.20037673 0.45369679 2.14008322 +H -0.99363379 -0.65173352 1.45969561 +H -0.06296657 1.61218397 0.00000000 +H -0.99363379 -0.65173352 -1.45969561 +H 0.20037673 0.45369679 -2.14008322 +H 0.71430070 -1.02392781 -1.31222296 +""", +) + +entry( + index = 123, + label = "CC", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.02909,-0.00171795,4.64246e-05,-5.51505e-08,2.12057e-11,-11481.6,3.50873], Tmin=(10,'K'), Tmax=(710.393,'K')), + NASAPolynomial(coeffs=[-0.457388,0.0249474,-1.28427e-05,3.24976e-09,-3.25064e-13,-10879.6,23.37], Tmin=(710.393,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-95.4547,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (178.761,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 1, 'C-H': 6} +1D rotors: +pivots: [1, 2], dihedral: [3, 1, 2, 6], rotor symmetry: 3, max scan energy: 11.17 kJ/mol + + +External symmetry: 6, optical isomers: 1 + +Geometry: +C 0.00000000 0.00000000 0.76129868 +C 0.00000000 0.00000000 -0.76129868 +H 1.01673544 0.00000000 1.15914066 +H -0.50836772 0.88051872 1.15914066 +H -0.50836772 -0.88051872 1.15914066 +H -1.01673544 0.00000000 -1.15914066 +H 0.50836772 -0.88051872 -1.15914066 +H 0.50836772 0.88051872 -1.15914066 +""", +) + +entry( + index = 124, + label = "CC[C]C", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.91675,0.00580334,0.000144135,-3.12922e-07,2.26054e-10,-18240.3,7.52097], Tmin=(10,'K'), Tmax=(352.286,'K')), + NASAPolynomial(coeffs=[0.424514,0.045456,-2.47044e-05,6.59314e-09,-6.93093e-13,-17994.3,20.7255], Tmin=(352.286,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-151.676,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (320.107,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 3, 'C-H': 10} +1D rotors: +pivots: [1, 2], dihedral: [5, 1, 2, 3], rotor symmetry: 3, max scan energy: 13.50 kJ/mol +pivots: [2, 3], dihedral: [1, 2, 3, 9], rotor symmetry: 3, max scan energy: 13.52 kJ/mol +pivots: [2, 4], dihedral: [1, 2, 4, 12], rotor symmetry: 3, max scan energy: 13.52 kJ/mol + + +External symmetry: 3, optical isomers: 1 + +Geometry: +C -0.53495501 1.35032158 -0.09393970 +C 0.00005941 0.00012006 0.37354017 +C -0.90164036 -1.13780240 -0.09565549 +C 1.43592456 -0.21182966 -0.09693968 +H -1.55341158 1.52070355 0.26250362 +H -0.55309025 1.40105676 -1.18693903 +H 0.08832358 2.17217190 0.26573290 +H 0.00099078 -0.00072717 1.46999935 +H -0.93515339 -1.17825712 -1.18872455 +H -0.54028404 -2.10496858 0.26113513 +H -1.92547105 -1.00909482 0.26284618 +H 2.09325063 0.58656828 0.25484933 +H 1.48592497 -0.22534850 -1.19005128 +H 1.83766133 -1.16083308 0.26537226 +""", +) + +entry( + index = 125, + label = "C[C][C]C", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +4 C u1 p0 c0 {1,S} {2,S} {3,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.49941,0.0531143,-0.000214213,5.24497e-07,-4.20957e-10,4342.97,9.46193], Tmin=(10,'K'), Tmax=(446.658,'K')), + NASAPolynomial(coeffs=[-0.461951,0.0422594,-2.21688e-05,5.62877e-09,-5.57975e-13,5159,30.554], Tmin=(446.658,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (36.1048,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (295.164,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 3, 'C-H': 9} +1D rotors: +pivots: [1, 2], dihedral: [5, 1, 2, 3], rotor symmetry: 3, max scan energy: 4.15 kJ/mol +pivots: [2, 3], dihedral: [1, 2, 3, 8], rotor symmetry: 3, max scan energy: 4.15 kJ/mol +pivots: [2, 4], dihedral: [1, 2, 4, 11], rotor symmetry: 3, max scan energy: 4.15 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +C 0.84236377 1.21644497 -0.01707990 +C -0.00095504 0.00028515 0.15029730 +C 0.63337324 -1.33729782 -0.01372311 +C -1.47620196 0.12069611 -0.01492324 +H 1.02122818 1.44399817 -1.08029236 +H 0.36895796 2.10055581 0.41679345 +H 1.82526950 1.09376963 0.44488499 +H 1.62268144 -1.37402473 0.44933956 +H 0.77385106 -1.59328387 -1.07623058 +H 0.02205705 -2.13153096 0.42160617 +H -1.76621159 0.14718553 -1.07769071 +H -2.00245016 -0.72660453 0.43151853 +H -1.86033912 1.03897366 0.43614190 +""", +) + +entry( + index = 126, + label = "[Li]CCOC", + molecule = +""" +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +4 O u0 p2 c0 {1,S} {3,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 Li u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.67451,0.0283481,1.19194e-05,-3.40367e-08,1.55074e-11,-15151.2,9.48544], Tmin=(10,'K'), Tmax=(811.696,'K')), + NASAPolynomial(coeffs=[3.35157,0.0381668,-2.14291e-05,5.84051e-09,-6.20703e-13,-15369.8,9.30654], Tmin=(811.696,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-126.003,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (282.692,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-Li': 1, 'C-C': 1, 'C-H': 7, 'C-O': 2} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Could not read energies +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: Could not read energies +* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 10], invalidation reason: Could not read energies + + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li -0.78876416 -1.69187212 -0.00038797 +C -1.85872065 0.01809370 0.00120707 +C -0.52226612 0.66164337 0.00069223 +O 0.54673333 -0.40951684 -0.00118316 +C 1.85388131 0.09471868 -0.00018107 +H -2.44126130 0.25185673 -0.88935220 +H -2.44006597 0.25091561 0.89279329 +H -0.29778941 1.26016059 -0.89064248 +H -0.29645132 1.25845381 0.89283319 +H 2.03965562 0.70789440 0.88999934 +H 2.55210169 -0.74316939 -0.00208838 +H 2.03951684 0.71176874 -0.88770484 +""", +) + +entry( + index = 127, + label = "O=C[[Li]]OCCO[Li]", + molecule = +""" +1 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {4,S} {10,D} {11,S} +4 O u0 p2 c0 {1,S} {3,S} +5 O u0 p2 c0 {2,S} {12,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 O u0 p2 c0 {3,D} +11 Li u0 p0 c0 {3,S} +12 Li u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.71714,0.0236547,0.000213535,-7.69379e-07,7.94518e-10,-63273.5,12.3183], Tmin=(10,'K'), Tmax=(341.298,'K')), + NASAPolynomial(coeffs=[5.1882,0.042349,-2.65602e-05,8.10123e-09,-9.57734e-13,-63583.2,3.73653], Tmin=(341.298,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-526.046,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (274.378,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=O': 1, 'C-Li': 1, 'C-C': 1, 'C-H': 4, 'C-O': 3, 'Li-O': 1} +1D rotors: +* Invalidated! pivots: [2, 4], dihedral: [1, 2, 4, 5], invalidation reason: Significant difference observed between consecutive conformersThe rotor scan has a barrier of 49.03 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) +* Invalidated! pivots: [4, 5], dihedral: [2, 4, 5, 6], invalidation reason: Bond ([[2, 3]]) broke during the scan.Bond ([[2, 3]]) broke during the scan. But unable to propose troubleshooting methods. +pivots: [5, 6], dihedral: [4, 5, 6, 7], rotor symmetry: 1, max scan energy: 92.30 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +D 2 4 5 10 F +D 5 6 7 8 F +A 6 7 8 F +D 1 2 3 4 F +pivots: [6, 7], dihedral: [5, 6, 7, 8], rotor symmetry: 1, max scan energy: 91.03 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +A 6 7 8 F +D 4 5 6 11 F +D 2 4 5 9 F +D 1 2 3 4 F + + +External symmetry: 1, optical isomers: 2 + +Geometry: +O 2.23319857 -0.56604853 -0.18597208 +C 1.62401356 0.47478988 0.13532898 +Li 3.52774211 0.66941462 0.05816733 +O 0.28420697 0.39853042 0.22761639 +C -0.41916161 -0.84517184 -0.11369408 +C -1.89131030 -0.60284085 0.22169499 +O -2.33819335 0.59477528 -0.25994559 +Li -1.08316521 1.74559144 -0.08943089 +H 0.03120207 -1.66894701 0.44172349 +H -0.27504159 -1.00904158 -1.18367401 +H -1.99461454 -0.69143859 1.32450737 +H -2.43582689 -1.47645220 -0.19008551 +""", +) + +entry( + index = 128, + label = "[Li]C", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 Li u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.9801,0.00128367,3.8126e-05,-7.82619e-08,5.13076e-11,11242.2,3.06968], Tmin=(10,'K'), Tmax=(472.733,'K')), + NASAPolynomial(coeffs=[3.24035,0.0114201,-6.33956e-06,1.79439e-09,-2.04304e-13,11268.8,5.62609], Tmin=(472.733,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (93.4689,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (108.088,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 3, 'C-Li': 1} + +External symmetry: 3, optical isomers: 1 + +Geometry: +Li -1.58833785 0.00000628 -0.00001783 +C 0.38564768 -0.00008995 0.00000066 +H 0.81718638 -0.83585541 -0.56734642 +H 0.81704831 -0.07352483 1.00756488 +H 0.81685584 0.90950728 -0.43964241 +""", +) + +entry( + index = 129, + label = "[Li]O", + molecule = +""" +1 O u0 p2 c0 {2,S} {3,S} +2 Li u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.47737,0.00136998,1.54213e-05,-3.64007e-08,2.39732e-11,-28861.9,3.98038], Tmin=(10,'K'), Tmax=(555.936,'K')), + NASAPolynomial(coeffs=[4.0159,0.00259657,-1.65256e-06,5.79721e-10,-7.91253e-14,-29000.6,0.989438], Tmin=(555.936,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-239.98,'kJ/mol'), + Cp0 = (29.1007,'J/(mol*K)'), + CpInf = (54.0441,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'Li-O': 1, 'H-O': 1} + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li 0.00000000 -0.00008010 1.26774229 +O 0.00000000 0.00008029 -0.31732408 +H 0.00000000 -0.00040212 -1.26461597 +""", +) + +entry( + index = 130, + label = "[Li]OC", + molecule = +""" +1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 Li u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.81392,0.0189919,-7.01616e-05,1.71307e-07,-1.36293e-10,-24814.9,4.91423], Tmin=(10,'K'), Tmax=(458.721,'K')), + NASAPolynomial(coeffs=[2.03098,0.017522,-9.71089e-06,2.58372e-09,-2.67078e-13,-24472.3,14.0779], Tmin=(458.721,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-206.323,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (133.032,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 3, 'Li-O': 1, 'C-O': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: not a torsional mode (angles = 179.97, 112.54 degrees) + + +External symmetry: 3, optical isomers: 1 + +Geometry: +Li -2.03074713 -0.00000366 0.00011672 +O -0.44147261 -0.00013270 0.00004692 +C 0.92840807 0.00003223 0.00076016 +H 1.35096098 0.22197901 0.99618208 +H 1.35153283 0.75118522 -0.68878838 +H 1.35166500 -0.97255448 -0.30519035 +""", +) + +entry( + index = 131, + label = "[Li]OC=O", + molecule = +""" +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {5,S} +4 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.96476,0.00222446,4.9425e-05,-1.03857e-07,6.68737e-11,-59837.8,6.7387], Tmin=(10,'K'), Tmax=(501.15,'K')), + NASAPolynomial(coeffs=[3.21811,0.0151586,-1.01645e-05,3.18424e-09,-3.77695e-13,-59850.5,8.95115], Tmin=(501.15,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-497.529,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (108.088,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=O': 1, 'Li-O': 1, 'C-H': 1, 'C-O': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Bond ([[1, 4]]) broke during the scan.Bond ([[1, 2]]) broke during the scan.The rotor scan has a barrier of 505.04 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) + + +External symmetry: 2, optical isomers: 1 + +Geometry: +Li 0.00025902 -1.54247119 0.00000000 +O -1.10529344 -0.02948707 0.00000000 +C -0.00012241 0.57041887 0.00000000 +O 1.10525781 -0.02909878 0.00000000 +H -0.00034105 1.67443662 0.00000000 +""", +) + +entry( + index = 132, + label = "[Li]OC=C", + molecule = +""" +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 O u0 p2 c0 {1,S} {7,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 Li u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.98979,0.0116021,8.90767e-06,-1.54016e-08,5.39156e-12,-19251.8,8.93608], Tmin=(10,'K'), Tmax=(1105.97,'K')), + NASAPolynomial(coeffs=[5.79537,0.014206,-7.01248e-06,1.66253e-09,-1.53777e-13,-20209.8,-2.48221], Tmin=(1105.97,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-160.027,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (153.818,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 3, 'Li-O': 1, 'C=C': 1, 'C-O': 1} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 0.09 kJ/mol (set as a FreeRotor) +Troubleshot with the following constraints and 8.0 degrees resolution: +D 1 1 2 3 F + + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li 2.41820203 -0.51253326 0.00001356 +O 0.92308402 0.09742846 -0.00000753 +C -0.33646448 0.45418498 -0.00007440 +C -1.40272194 -0.35593443 -0.00002042 +H -0.51409438 1.53731982 -0.00000833 +H -1.29276427 -1.43489140 0.00000876 +H -2.40046950 0.06168265 0.00002845 +""", +) + +entry( + index = 133, + label = "[Li]F", + molecule = +""" +1 F u0 p3 c0 {2,S} +2 Li u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.51933,-0.00156062,1.33733e-05,-2.13521e-08,1.08314e-11,-42047.7,4.07628], Tmin=(10,'K'), Tmax=(653.288,'K')), + NASAPolynomial(coeffs=[3.36888,0.00216887,-1.63791e-06,5.46605e-10,-6.68761e-14,-42087.9,4.27943], Tmin=(653.288,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-349.603,'kJ/mol'), + Cp0 = (29.1007,'J/(mol*K)'), + CpInf = (37.4151,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'F-Li': 1} + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li 0.00000000 0.00000000 1.18031597 +F 0.00000000 0.00000000 -0.39337832 +""", +) + +entry( + index = 134, + label = "O=C1OCCO1", + molecule = +""" +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {5,S} {6,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +5 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} +6 C u0 p0 c0 {1,S} {2,S} {3,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.99055,0.000148766,0.000103635,-1.68495e-07,8.70101e-11,-63266.3,10.3612], Tmin=(10,'K'), Tmax=(573.341,'K')), + NASAPolynomial(coeffs=[-0.753476,0.0415396,-2.63509e-05,7.8793e-09,-8.9718e-13,-62858.6,29.4206], Tmin=(573.341,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-526.038,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (232.805,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-O': 4, 'C-H': 4, 'C=O': 1, 'C-C': 1} + +External symmetry: 2, optical isomers: 2 + +Geometry: +O 0.00000000 0.00000000 2.02874124 +C 0.00000000 0.00000000 0.84492828 +O 0.09584228 1.10344555 0.07323799 +C -0.10549843 0.75554414 -1.29151098 +C 0.10549843 -0.75554414 -1.29151098 +O -0.09584228 -1.10344555 0.07323799 +H 0.61399294 1.29615784 -1.90320917 +H -1.11929351 1.03811369 -1.58265706 +H -0.61399294 -1.29615784 -1.90320917 +H 1.11929351 -1.03811369 -1.58265706 +""", +) + +entry( + index = 135, + label = "[Li]OC[=O]OC[CH2]", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +2 C u1 p0 c0 {1,S} {8,S} {9,S} +3 C u0 p0 c0 {4,S} {5,S} {10,D} +4 O u0 p2 c0 {1,S} {3,S} +5 O u0 p2 c0 {3,S} {11,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 O u0 p2 c0 {3,D} +11 Li u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.47881,0.0534076,-0.000102784,1.90061e-07,-1.5602e-10,-65742.6,14.0882], Tmin=(10,'K'), Tmax=(359.492,'K')), + NASAPolynomial(coeffs=[4.14301,0.0406641,-2.72754e-05,8.61253e-09,-1.03132e-12,-65755.8,12.0444], Tmin=(359.492,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-546.614,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (257.749,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 1, 'C-H': 4, 'C-O': 3, 'Li-O': 1, 'C=O': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Bond ([[1, 4]]) broke during the scan.Bond ([[1, 2]]) broke during the scan.Significant difference observed between consecutive conformersThe rotor scan has a barrier of 351.55 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) +pivots: [3, 5], dihedral: [2, 3, 5, 6], rotor symmetry: 2, max scan energy: 39.39 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +D 5 6 7 11 F +pivots: [5, 6], dihedral: [3, 5, 6, 7], rotor symmetry: 1, max scan energy: 31.21 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +D 5 6 7 11 F +pivots: [6, 7], dihedral: [5, 6, 7, 10], rotor symmetry: 1, max scan energy: 2.88 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li 2.88086252 -0.47386944 -0.01026535 +O 1.76427736 1.00342906 0.01131559 +C 0.87133956 0.12208210 0.00246264 +O 1.12723228 -1.11466837 -0.01467234 +O -0.39761093 0.54667315 0.01266280 +C -1.41113158 -0.45559307 -0.00059389 +C -2.72766869 0.20896884 0.00196430 +H -1.27879751 -1.09471859 -0.88418908 +H -1.28732738 -1.11626020 0.86651654 +H -2.80002638 1.28140722 -0.10337926 +H -3.62722312 -0.38762000 0.05708010 +""", +) + +entry( + index = 136, + label = "C=C", + molecule = +""" +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.1031,-0.00685262,4.99639e-05,-5.83238e-08,2.24226e-11,5124.75,3.22268], Tmin=(10,'K'), Tmax=(779.267,'K')), + NASAPolynomial(coeffs=[0.406086,0.0181127,-9.6186e-06,2.51082e-09,-2.57753e-13,5519.11,18.9699], Tmin=(779.267,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (42.6329,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (133.032,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 4, 'C=C': 1} + +External symmetry: 4, optical isomers: 1 + +Geometry: +C 0.66096083 0.00000000 0.00000000 +C -0.66096083 0.00000000 0.00000000 +H 1.22953344 0.92300818 0.00000000 +H 1.22953344 -0.92300818 0.00000000 +H -1.22953344 0.92300818 0.00000000 +H -1.22953344 -0.92300818 0.00000000 +""", +) + +entry( + index = 137, + label = "CC[=N]N=C=C", + molecule = +""" +1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {6,D} +3 C u0 p0 c0 {5,D} {10,S} {11,S} +4 N u0 p1 c0 {2,S} {5,D} +5 C u0 p0 c0 {3,D} {4,D} +6 N u0 p1 c0 {2,D} {12,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.78428,0.0201195,9.66438e-05,-3.20689e-07,3.33403e-10,27618.8,13.1382], Tmin=(10,'K'), Tmax=(245.061,'K')), + NASAPolynomial(coeffs=[2.57905,0.0397919,-2.37694e-05,6.88433e-09,-7.72402e-13,27677.9,17.2579], Tmin=(245.061,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (229.643,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (274.378,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 1, 'C-H': 5, 'C=C': 1, 'C=N': 2, 'H-N': 1, 'C-N': 1} +1D rotors: +pivots: [1, 2], dihedral: [7, 1, 2, 3], rotor symmetry: 3, max scan energy: 6.36 kJ/mol +pivots: [2, 4], dihedral: [1, 2, 4, 5], rotor symmetry: 1, max scan energy: 7.15 kJ/mol +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 10], invalidation reason: The rotor scan has a barrier of 94.80 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -1.37847127 -1.41340293 0.03378849 +C -0.93986496 0.01570330 0.03250379 +N -1.64423417 0.94199296 -0.44844645 +N 0.30227369 0.24062686 0.68903495 +C 1.39888576 0.15554039 0.17746204 +C 2.60939331 0.08787280 -0.30328360 +H -2.36863917 -1.48722542 -0.40828490 +H -1.39541799 -1.80075686 1.05391143 +H -0.67368487 -2.02151918 -0.53809598 +H -1.19008341 1.84635588 -0.33999760 +H 3.06491968 0.96157390 -0.74623564 +H 3.15581166 -0.84329251 -0.26558605 +""", +) + +entry( + index = 138, + label = "[Li]N=C[C][Li]", + molecule = +""" +1 N u0 p1 c0 {3,D} {5,S} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,D} {2,S} {4,S} +4 Li u0 p0 c0 {3,S} +5 Li u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.82824,0.0193927,0.000180601,-1.19147e-06,2.18576e-09,25583.7,8.44129], Tmin=(10,'K'), Tmax=(197.937,'K')), + NASAPolynomial(coeffs=[4.61812,0.0243762,-1.58953e-05,4.95773e-09,-5.91561e-13,25511.4,4.87352], Tmin=(197.937,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (212.862,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (178.761,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-Li': 1, 'C-C': 1, 'C-H': 3, 'C=N': 1, 'Li-N': 1} +1D rotors: +pivots: [3, 4], dihedral: [2, 3, 4, 6], rotor symmetry: 3, max scan energy: 4.75 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li 2.10726932 -1.37700481 -0.00002079 +N 0.88438735 -0.15432569 -0.00001100 +C -0.21865632 0.49230067 0.00000953 +C -1.52511016 -0.26520634 0.00000534 +Li 1.18385479 1.71801259 0.00000662 +H -2.11776614 0.01877747 0.87522761 +H -1.36935001 -1.35514370 -0.00002790 +H -2.11778691 0.01882583 -0.87518739 +""", +) + +entry( + index = 139, + label = "O=C1OC[F]C[F]O1", + molecule = +""" +1 F u0 p3 c0 {6,S} +2 F u0 p3 c0 {7,S} +3 O u0 p2 c0 {6,S} {8,S} +4 O u0 p2 c0 {7,S} {8,S} +5 O u0 p2 c0 {8,D} +6 C u0 p0 c0 {1,S} {3,S} {7,S} {9,S} +7 C u0 p0 c0 {2,S} {4,S} {6,S} {10,S} +8 C u0 p0 c0 {3,S} {4,S} {5,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.8934,0.00672172,0.000138003,-2.92755e-07,1.88563e-10,-114957,12.1946], Tmin=(10,'K'), Tmax=(505.719,'K')), + NASAPolynomial(coeffs=[2.04291,0.0422318,-2.92352e-05,9.3241e-09,-1.1156e-12,-115037,17.2215], Tmin=(505.719,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-955.836,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (232.805,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=O': 1, 'C-C': 1, 'C-H': 2, 'C-F': 2, 'C-O': 4} + +External symmetry: 2, optical isomers: 2 + +Geometry: +O 0.00000000 0.00000000 2.45461711 +C 0.00000000 0.00000000 1.27957634 +O -0.71198850 0.85244613 0.49169691 +C -0.36680201 0.67192716 -0.84098132 +F 0.48117043 1.66168311 -1.23273358 +C 0.36680201 -0.67192716 -0.84098132 +F -0.48117043 -1.66168311 -1.23273358 +O 0.71198850 -0.85244613 0.49169691 +H -1.25824692 0.69526148 -1.46572027 +H 1.25824692 -0.69526148 -1.46572027 +""", +) + +entry( + index = 140, + label = "COC[=O]OC", + molecule = +""" +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {5,S} {6,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +6 C u0 p0 c0 {1,S} {2,S} {3,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.44337,0.063853,-0.000311288,9.22967e-07,-9.08041e-10,-71200,9.56899], Tmin=(10,'K'), Tmax=(361.212,'K')), + NASAPolynomial(coeffs=[0.170896,0.0482897,-3.15411e-05,9.62579e-09,-1.11542e-12,-70625.6,26.7023], Tmin=(361.212,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-592.025,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (266.063,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 6, 'C-O': 4, 'C=O': 1} +1D rotors: +pivots: [1, 2], dihedral: [7, 1, 2, 3], rotor symmetry: 3, max scan energy: 3.12 kJ/mol +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 39.91 kJ/mol +pivots: [3, 5], dihedral: [2, 3, 5, 6], rotor symmetry: 1, max scan energy: 39.94 kJ/mol +pivots: [5, 6], dihedral: [3, 5, 6, 10], rotor symmetry: 3, max scan energy: 3.12 kJ/mol + + +External symmetry: 2, optical isomers: 1 + +Geometry: +C 2.32090289 0.01204504 0.00086367 +O 1.07661808 0.70812071 -0.00356624 +C 0.00012937 -0.07073352 -0.00015784 +O 0.00026658 -1.27234766 0.00586379 +O -1.07667375 0.70785679 -0.00448468 +C -2.32115353 0.01203211 -0.00118002 +H 2.41143206 -0.61720003 -0.88448534 +H 2.40949993 -0.60919763 0.89203265 +H 3.08680621 0.78300511 -0.00183520 +H -2.41138350 -0.60835526 0.89043824 +H -2.41086360 -0.61796989 -0.88607785 +H -3.08706365 0.78306903 -0.00564580 +""", +) + +entry( + index = 141, + label = "[Li]CO[Li]", + molecule = +""" +1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 Li u0 p0 c0 {2,S} +4 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.91901,0.00497191,7.27376e-05,-1.62326e-07,1.05103e-10,-9964,7.19319], Tmin=(10,'K'), Tmax=(537.507,'K')), + NASAPolynomial(coeffs=[4.51416,0.018052,-1.26263e-05,4.15341e-09,-5.15739e-13,-10280.9,2.33858], Tmin=(537.507,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-82.8728,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (133.032,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-O': 1, 'Li-O': 1, 'C-H': 2, 'C-Li': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Bond ([[1, 2]]) broke during the scan.Bond ([[2, 4]]) broke during the scan.Significant difference observed between consecutive conformersBond ([[1, 3]]) broke during the scan.The rotor scan has a barrier of 317.06 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) + + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li 1.62038376 0.41426065 0.00059896 +O -0.04564533 0.67442529 -0.00105888 +C -0.04123245 -0.79341812 -0.00032065 +Li -1.69621568 0.18733688 0.00292420 +H 0.41643095 -1.22068608 -0.91211129 +H 0.41863360 -1.21978630 0.91092871 +""", +) + +entry( + index = 142, + label = "[Li]OCCOC", + molecule = +""" +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +6 Li u0 p0 c0 {2,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.96143,0.00513955,0.000499945,-3.42477e-06,8.48573e-09,-50805.2,8.45065], Tmin=(10,'K'), Tmax=(101.008,'K')), + NASAPolynomial(coeffs=[3.07737,0.0401421,-1.97492e-05,4.59678e-09,-4.1084e-13,-50787.4,10.6892], Tmin=(101.008,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-418.235,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (295.164,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 1, 'C-H': 7, 'Li-O': 1, 'C-O': 3} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 85.02 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +A 1 2 3 F +D 7 3 4 5 F +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 91.63 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +A 1 2 3 F +D 1 2 3 4 F +* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason: Significant difference observed between consecutive conformersSignificant difference observed between consecutive conformersSignificant difference observed between consecutive conformersSignificant difference observed between consecutive conformersSignificant difference observed between consecutive conformersBond ([[3, 4]]) broke during the scan.Bond ([[4, 5]]) broke during the scan.Bond ([[5, 6]]) broke during the scan.Bond ([[2, 3]]) broke during the scan.Bond ([[6, 11]]) broke during the scan.Bond ([[6, 12]]) broke during the scan.Significant difference observed between consecutive conformersBond ([[1, 2]]) broke during the scan.The rotor scan has a barrier of 348.59 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) +pivots: [5, 6], dihedral: [4, 5, 6, 11], rotor symmetry: 3, max scan energy: 8.75 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li -0.50204033 -1.71201867 -0.01197927 +O -1.82725197 -0.65390924 0.17698570 +C -1.42062051 0.59302371 -0.20035201 +C 0.03195809 0.85599195 0.19709190 +O 0.81836014 -0.27891994 -0.22327680 +C 2.19399634 -0.11908863 0.02873179 +H -1.49374024 0.76023729 -1.29602827 +H -2.00964480 1.41194334 0.25890025 +H 0.12404112 0.94068322 1.28796045 +H 0.44007732 1.76064838 -0.27122171 +H 2.38634303 0.02764608 1.09820917 +H 2.59281296 0.74087696 -0.51915049 +H 2.70793547 -1.01957840 -0.30863091 +""", +) + +entry( + index = 143, + label = "O=C1OCC[F]O1", + molecule = +""" +1 F u0 p3 c0 {6,S} +2 O u0 p2 c0 {5,S} {7,S} +3 O u0 p2 c0 {6,S} {7,S} +4 O u0 p2 c0 {7,D} +5 C u0 p0 c0 {2,S} {6,S} {8,S} {9,S} +6 C u0 p0 c0 {1,S} {3,S} {5,S} {10,S} +7 C u0 p0 c0 {2,S} {3,S} {4,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.93652,0.00372746,0.000114456,-2.09095e-07,1.18308e-10,-89782.7,11.9498], Tmin=(10,'K'), Tmax=(548.823,'K')), + NASAPolynomial(coeffs=[0.33967,0.04313,-2.92795e-05,9.28495e-09,-1.11263e-12,-89586.5,25.3351], Tmin=(548.823,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-746.522,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (232.805,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=O': 1, 'C-C': 1, 'C-H': 3, 'C-F': 1, 'C-O': 4} + +External symmetry: 1, optical isomers: 2 + +Geometry: +O 2.21942094 -0.51083929 0.19672656 +C 1.11852571 -0.12814852 0.01573705 +O 0.66424821 1.11211148 0.26729112 +C -0.67853334 1.23412951 -0.17732499 +C -1.09649449 -0.20837896 -0.42649102 +F -1.81744135 -0.69088820 0.63180528 +O 0.11116958 -0.89049482 -0.50598659 +H -1.28041675 1.69887025 0.60070456 +H -0.70652833 1.83158788 -1.08975877 +H -1.67764289 -0.38709985 -1.33001777 +""", +) + +entry( + index = 144, + label = "[Li]C[CH2]", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u1 p0 c0 {1,S} {6,S} {7,S} +3 Li u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.95128,0.00282043,6.53372e-05,-1.22111e-07,6.95264e-11,23119.7,5.88292], Tmin=(10,'K'), Tmax=(573.877,'K')), + NASAPolynomial(coeffs=[2.82678,0.021943,-1.41413e-05,4.48366e-09,-5.49332e-13,23062.9,9.06451], Tmin=(573.877,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (192.207,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (157.975,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-Li': 1, 'C-C': 1, 'C-H': 4} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 6], invalidation reason: Significant difference observed between consecutive conformersCould not read energies + + +External symmetry: 2, optical isomers: 1 + +Geometry: +Li 0.00366262 -1.66871245 -0.00002205 +C -0.71336755 0.25370452 0.00000156 +C 0.71248746 0.25674866 0.00000473 +H -1.25257207 0.48358367 0.91506289 +H -1.25256202 0.48361961 -0.91505506 +H 1.25064695 0.48859087 0.91516706 +H 1.25066000 0.48864615 -0.91513703 +""", +) + +entry( + index = 145, + label = "[Li]CCO", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 O u0 p2 c0 {1,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 Li u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.90776,0.00587833,0.000107563,-2.37904e-07,1.59106e-10,-16923.9,7.94053], Tmin=(10,'K'), Tmax=(499.767,'K')), + NASAPolynomial(coeffs=[3.42114,0.028742,-1.79937e-05,5.52922e-09,-6.58615e-13,-17112.2,7.58065], Tmin=(499.767,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-140.738,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (207.862,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-Li': 1, 'C-C': 1, 'C-H': 4, 'H-O': 1, 'C-O': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Could not read energies +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 9], invalidation reason: Could not read energies + + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li 0.11826891 -1.65503647 0.00098611 +C -1.26331591 -0.17285088 0.00161050 +C -0.07865549 0.71593633 -0.00110983 +O 1.17948562 -0.15392308 -0.00087985 +H -1.87957795 -0.06535860 -0.89033965 +H -1.87799433 -0.06229563 0.89424289 +H 0.02335970 1.33698323 -0.89579065 +H 0.02530497 1.33993947 0.89125063 +H 1.96830926 0.38839126 -0.00909126 +""", +) + +entry( + index = 146, + label = "[Li]OC[=O]O[Li]", + molecule = +""" +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 Li u0 p0 c0 {1,S} +6 Li u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.87545,0.00795656,9.20967e-05,-2.28079e-07,1.58749e-10,-100789,8.62044], Tmin=(10,'K'), Tmax=(512.584,'K')), + NASAPolynomial(coeffs=[5.46104,0.0201461,-1.54538e-05,5.28752e-09,-6.66018e-13,-101274,-1.11709], Tmin=(512.584,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-838.04,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (133.032,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-O': 2, 'Li-O': 2, 'C=O': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Bond ([[1, 4]]) broke during the scan.Bond ([[1, 2]]) broke during the scan.The rotor scan has a barrier of 620.88 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) +* Invalidated! pivots: [3, 5], dihedral: [2, 3, 5, 6], invalidation reason: Bond ([[4, 6]]) broke during the scan.Bond ([[5, 6]]) broke during the scan.The rotor scan has a barrier of 447.96 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) + + +External symmetry: 2, optical isomers: 1 + +Geometry: +Li 1.81487751 -0.88066535 -0.00002361 +O 1.12980329 0.79985205 0.00000167 +C -0.00000608 0.23696256 0.00000260 +O 0.00003683 -1.11673454 0.00000373 +O -1.12987508 0.79972329 -0.00000453 +Li -1.81495072 -0.88075442 -0.00001058 +""", +) + +entry( + index = 147, + label = "C[CH2]", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u1 p0 c0 {1,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.99459,0.000106529,3.72371e-05,-4.84586e-08,2.04315e-11,13169.6,5.69996], Tmin=(10,'K'), Tmax=(614.749,'K')), + NASAPolynomial(coeffs=[1.04451,0.0193016,-9.59845e-06,2.33164e-09,-2.23044e-13,13532.3,18.4971], Tmin=(614.749,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (109.494,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (153.818,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 1, 'C-H': 5} +1D rotors: +pivots: [1, 2], dihedral: [3, 1, 2, 6], rotor symmetry: 6, max scan energy: 0.25 kJ/mol (set as a FreeRotor) + + +External symmetry: 1, optical isomers: 1 + +Geometry: +C -0.69131613 -0.00212838 0.00000000 +C 0.79074015 -0.01731498 0.00000000 +H -1.10233219 -0.49237476 -0.88521749 +H -1.08740975 1.02387265 0.00000000 +H -1.10233219 -0.49237476 0.88521749 +H 1.34752102 0.03693598 -0.92593771 +H 1.34752102 0.03693598 0.92593771 +""", +) + +entry( + index = 148, + label = "[Li]O[Li]", + molecule = +""" +1 O u0 p2 c0 {2,S} {3,S} +2 Li u0 p0 c0 {1,S} +3 Li u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.97457,0.00399117,0.000122677,-1.41523e-06,4.77471e-09,-18164.1,-4.08005], Tmin=(10,'K'), Tmax=(106.631,'K')), + NASAPolynomial(coeffs=[4.10859,0.00600987,-4.83844e-06,1.70563e-09,-2.19407e-13,-18171,-4.61446], Tmin=(106.631,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-147.25,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (58.2013,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'Li-O': 2} + +External symmetry: 2, optical isomers: 1 + +Geometry: +Li 1.61582311 0.00000000 0.00056511 +O 0.00000000 0.00000000 -0.00003394 +Li -1.61582311 0.00000000 0.00056511 +""", +) + +entry( + index = 149, + label = "[Li]N=C=C", + molecule = +""" +1 N u0 p1 c0 {3,D} {4,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.92788,0.00450654,6.77786e-05,-1.53421e-07,1.01786e-10,16048.8,7.216], Tmin=(10,'K'), Tmax=(521.655,'K')), + NASAPolynomial(coeffs=[4.36408,0.0165073,-1.08544e-05,3.46214e-09,-4.24353e-13,15794.5,3.39419], Tmin=(521.655,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (133.415,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (133.032,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'Li-N': 1, 'C-H': 2, 'C=C': 1, 'C=N': 1} + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li -0.29827609 -1.56389866 0.00136400 +N -1.30168683 0.25133694 0.00060114 +C -0.13234636 0.36772868 -0.00027877 +C 1.21430650 0.03586485 -0.00092938 +H 1.75750803 0.26012364 0.91069584 +H 1.75614259 0.25843064 -0.91378741 +""", +) + +entry( + index = 150, + label = "[Li]OO", + molecule = +""" +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 Li u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.96242,0.00211443,3.29383e-05,-6.53611e-08,3.72672e-11,-21080.7,6.65109], Tmin=(10,'K'), Tmax=(614.285,'K')), + NASAPolynomial(coeffs=[4.30552,0.00915052,-6.87942e-06,2.4187e-09,-3.15771e-13,-21297.7,3.73941], Tmin=(614.285,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-175.291,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (83.1447,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'O-O': 1, 'H-O': 1, 'Li-O': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: The rotor scan has a barrier of 67.19 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li -0.68729161 -1.21360920 0.07695217 +O -0.62771604 0.49204238 -0.00516494 +O 0.73494537 -0.08631909 -0.09704371 +H 1.20180683 0.39642320 0.58672388 +""", +) + +entry( + index = 151, + label = "[Li]O[O]", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 O u1 p2 c0 {1,S} +3 Li u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.98529,0.000791682,1.72084e-05,-3.04004e-08,1.57297e-11,-11542,5.77242], Tmin=(10,'K'), Tmax=(645.86,'K')), + NASAPolynomial(coeffs=[3.62608,0.00676261,-5.35955e-06,1.87544e-09,-2.39985e-13,-11573.7,6.74348], Tmin=(645.86,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-95.9724,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (58.2013,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'O-O': 1, 'Li-O': 1} + +External symmetry: 2, optical isomers: 1 + +Geometry: +Li -0.01445143 -1.37193014 0.00000000 +O -0.65913039 0.26394883 0.00000000 +O 0.66445417 0.25009976 0.00000000 +""", +) + +entry( + index = 152, + label = "O=C1OC[F][CH]O1", + molecule = +""" +multiplicity 2 +1 F u0 p3 c0 {5,S} +2 O u0 p2 c0 {5,S} {7,S} +3 O u0 p2 c0 {6,S} {7,S} +4 O u0 p2 c0 {7,D} +5 C u0 p0 c0 {1,S} {2,S} {6,S} {8,S} +6 C u1 p0 c0 {3,S} {5,S} {9,S} +7 C u0 p0 c0 {2,S} {3,S} {4,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.90511,0.00562265,0.000114411,-2.27323e-07,1.35289e-10,-66351.2,12.3312], Tmin=(10,'K'), Tmax=(557.367,'K')), + NASAPolynomial(coeffs=[2.57807,0.0363642,-2.54234e-05,8.23379e-09,-1.00179e-12,-66532.9,15.0011], Tmin=(557.367,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-551.713,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (207.862,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=O': 1, 'C-C': 1, 'C-H': 2, 'C-F': 1, 'C-O': 4} + +External symmetry: 1, optical isomers: 2 + +Geometry: +O 2.20596130 -0.52514743 0.21113867 +C 1.10925817 -0.14631236 0.01369757 +O 0.07290657 -0.89928884 -0.42275247 +C -1.11024906 -0.14865163 -0.43237742 +F -1.91517090 -0.57304395 0.60190907 +C -0.61054024 1.22928300 -0.21720114 +O 0.68732297 1.14640616 0.17311135 +H -1.65817222 -0.33855369 -1.35526327 +H -1.16697667 2.10577654 0.06835142 +""", +) + +entry( + index = 153, + label = "CCtN", + molecule = +""" +1 N u0 p1 c0 {3,T} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,T} {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.99047,0.0004167,3.87572e-05,-6.00196e-08,3.03686e-11,7668.9,5.03807], Tmin=(10,'K'), Tmax=(509.148,'K')), + NASAPolynomial(coeffs=[1.93367,0.0165754,-8.84789e-06,2.31339e-09,-2.37896e-13,7878.35,13.5726], Tmin=(509.148,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (63.7554,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (133.032,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 1, 'C#N': 1, 'C-H': 3} + +External symmetry: 3, optical isomers: 1 + +Geometry: +N 0.00000000 0.00000000 1.42802996 +C 0.00000000 0.00000000 0.28152438 +C 0.00000000 0.00000000 -1.17445227 +H 1.02399676 0.00000000 -1.54630205 +H -0.51199838 -0.88680721 -1.54630205 +H -0.51199838 0.88680721 -1.54630205 +""", +) + +entry( + index = 154, + label = "COCCOC", + molecule = +""" +1 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +3 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} +5 O u0 p2 c0 {1,S} {3,S} +6 O u0 p2 c0 {2,S} {4,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.08519,0.0735614,-0.000150283,2.07465e-07,-1.07502e-10,-44483,10.4441], Tmin=(10,'K'), Tmax=(635.241,'K')), + NASAPolynomial(coeffs=[2.31803,0.0498085,-2.67006e-05,6.93465e-09,-7.06715e-13,-43808.8,18.3364], Tmin=(635.241,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-369.942,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (361.68,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 1, 'C-H': 10, 'C-O': 4} +1D rotors: +pivots: [1, 2], dihedral: [7, 1, 2, 3], rotor symmetry: 3, max scan energy: 9.82 kJ/mol +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 30.67 kJ/mol +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 36.95 kJ/mol +pivots: [4, 5], dihedral: [3, 4, 5, 6], rotor symmetry: 1, max scan energy: 30.67 kJ/mol +pivots: [5, 6], dihedral: [4, 5, 6, 14], rotor symmetry: 3, max scan energy: 9.82 kJ/mol + + +External symmetry: 2, optical isomers: 1 + +Geometry: +C 2.96325442 -0.11316643 -0.00014617 +O 1.71092399 0.51732109 0.00002989 +C 0.64449209 -0.39543599 0.00010228 +C -0.64451233 0.39566066 0.00016940 +O -1.71081578 -0.51726373 0.00008900 +C -2.96328151 0.11294278 -0.00017957 +H 3.09597981 -0.74168676 -0.89068847 +H 3.09630665 -0.74156541 0.89043343 +H 3.72402393 0.66633092 -0.00035031 +H 0.68127235 -1.04265254 -0.88750718 +H 0.68139594 -1.04267326 0.88769072 +H -0.68148177 1.04292878 -0.88739206 +H -0.68150380 1.04280842 0.88781704 +H -3.09620762 0.74127058 -0.89083041 +H -3.72388316 -0.66672927 -0.00023577 +H -3.09651417 0.74145409 0.89029278 +""", +) + +entry( + index = 155, + label = "[Li]O[C]1OCCO1", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +3 C u1 p0 c0 {4,S} {5,S} {6,S} +4 O u0 p2 c0 {1,S} {3,S} +5 O u0 p2 c0 {2,S} {3,S} +6 O u0 p2 c0 {3,S} {11,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 Li u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.88962,0.00731162,0.000151084,-3.37194e-07,2.31731e-10,-50946,12.2682], Tmin=(10,'K'), Tmax=(468.222,'K')), + NASAPolynomial(coeffs=[1.91505,0.04386,-2.90491e-05,9.05049e-09,-1.07084e-12,-50976.8,17.9925], Tmin=(468.222,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-423.609,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (257.749,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 1, 'C-H': 4, 'C-O': 5, 'Li-O': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Bond ([[3, 7]]) broke during the scan.Bond ([[1, 4]]) broke during the scan.Bond ([[1, 2]]) broke during the scan.Bond ([[4, 5]]) broke during the scan.The rotor scan has a barrier of 863.52 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li 1.89243301 -1.29930980 -0.38833720 +O 1.89406685 0.45069828 -0.02520738 +C 0.69549728 0.38801156 0.36537198 +O 0.13095581 -1.04268495 0.19568800 +C -1.24045446 -0.92278094 -0.11016867 +C -1.51319614 0.57637382 0.05759774 +O -0.27284477 1.17402600 -0.23999600 +H -1.84008856 -1.53352967 0.56866627 +H -1.42748461 -1.24602810 -1.13934647 +H -2.25971035 0.95746337 -0.63727419 +H -1.81496743 0.80807388 1.08461155 +""", +) + +entry( + index = 156, + label = "[Li]O[C][OC]OC", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {5,S} {6,S} +3 O u0 p2 c0 {6,S} {7,S} +4 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +6 C u1 p0 c0 {1,S} {2,S} {3,S} +7 Li u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.28146,0.0700865,-0.000190278,3.64019e-07,-2.63169e-10,-56878.3,12.5356], Tmin=(10,'K'), Tmax=(445.071,'K')), + NASAPolynomial(coeffs=[3.8262,0.0432879,-2.61418e-05,7.5912e-09,-8.51597e-13,-56709.9,12.7856], Tmin=(445.071,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-472.932,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (299.321,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 6, 'C-O': 5, 'Li-O': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Bond ([[1, 4]]) broke during the scan.Bond ([[1, 2]]) broke during the scan.Significant difference observed between consecutive conformersSignificant difference observed between consecutive conformersCould not read energies +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: Bond ([[1, 4]]) broke during the scan.Bond ([[1, 2]]) broke during the scan.Significant difference observed between consecutive conformersCould not read energies +* Invalidated! pivots: [3, 6], dihedral: [2, 3, 6, 7], invalidation reason: Bond ([[3, 4]]) broke during the scan.Significant difference observed between consecutive conformersSignificant difference observed between consecutive conformersThe rotor scan has a barrier of 59.02 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) +pivots: [4, 5], dihedral: [3, 4, 5, 8], rotor symmetry: 3, max scan energy: 4.72 kJ/mol +pivots: [6, 7], dihedral: [3, 6, 7, 11], rotor symmetry: 3, max scan energy: 5.96 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li 1.18715191 -2.02051121 -0.38411947 +O -0.43617201 -1.54874557 0.15690195 +C -0.07680598 -0.32505186 0.30187805 +O 1.28920412 -0.15528583 -0.17208134 +C 1.89187301 1.08719368 0.12341155 +O -0.82219505 0.68947694 -0.28043782 +C -2.19958765 0.60432772 0.01505613 +H 1.78917241 1.31258195 1.18852833 +H 2.94845506 1.01268546 -0.13492406 +H 1.42909119 1.88705549 -0.45646565 +H -2.37082769 0.65765335 1.09538395 +H -2.67700865 1.45497802 -0.46945828 +H -2.62537388 -0.32725472 -0.36363759 +""", +) + diff --git a/input/thermo/libraries/LithiumSurface.py b/input/thermo/libraries/LithiumSurface.py new file mode 100644 index 0000000000..15413505bb --- /dev/null +++ b/input/thermo/libraries/LithiumSurface.py @@ -0,0 +1,135 @@ +name = "LithiumSurface" +shortDesc = "" +longDesc = """ +Thermochemistry for Pynta with H298 and S298 from BEEF-vdW using Harmonic assumptions on Li110 using Simple Reaction Error Cancelling Schemes +Cp data is taken from surfaceThermoPt111 +""" +entry( + index = 1, + label = "vacant", + molecule = +""" +1 X u0 p0 c0 +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[ + 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, + 0.000000000E+00, 0.000000000E+00, 0.000000000E+00], Tmin=(298.0,'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[ + 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, + 0.000000000E+00, 0.000000000E+00, 0.000000000E+00], Tmin=(1000.0,'K'), Tmax=(3000.0, 'K')), + ], + Tmin = (298.0, 'K'), + Tmax = (3000.0, 'K'), + ), + metal = "Li", + facet = "110", +) + +entry( + index = 2, + label = "HX", + molecule = +""" +1 X u0 p0 c0 {2,S} +2 H u0 p0 c0 {1,S} +""", + thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.49222,-0.0248622,0.000156469,-3.19754e-07,2.2211e-10,-7275.62,-5.29516], Tmin=(10,'K'), Tmax=(459.908,'K')), NASAPolynomial(coeffs=[0.0569449,0.00612859,-4.97169e-06,1.76395e-09,-2.27644e-13,-7339.33,-1.61358], Tmin=(459.908,'K'), Tmax=(3000,'K'))], Tmin=(10,'K'), Tmax=(3000,'K'), E0=(-60.4935,'kJ/mol'), Cp0=(10.4048,'J/(mol*K)'), CpInf=(24.3158,'J/(mol*K)')), + longDesc = u"""Used H2 + 2X => 2 HX""", + metal = "Li", + facet = "110", +) + +entry( + index = 2, + label = "FX", + molecule = +""" +1 X u0 p0 c0 {2,S} +2 F u0 p3 c0 {1,S} +""", + thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.50565,-0.0185736,0.000129335,-3.00079e-07,2.35921e-10,-68044.4,-9.56038], Tmin=(10,'K'), Tmax=(411.404,'K')), NASAPolynomial(coeffs=[1.83169,0.00277731,-2.46573e-06,9.30911e-10,-1.25477e-13,-68114.2,-8.42952], Tmin=(411.404,'K'), Tmax=(3000,'K'))], Tmin=(10,'K'), Tmax=(3000,'K'), E0=(-565.748,'kJ/mol'), Cp0=(19.4659,'J/(mol*K)'), CpInf=(24.7538,'J/(mol*K)')), + longDesc = u"""Used F2 + 2X => 2 FX""", + metal = "Li", + facet = "110", +) + +entry( + index = 3, + label = "O=X", + molecule = +""" +1 X u0 p0 c0 {2,D} +2 O u0 p2 c0 {1,D} +""", + thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.50565,-0.0185736,0.000129335,-3.00079e-07,2.35921e-10,-70781.2,-10.9592], Tmin=(10,'K'), Tmax=(411.404,'K')), NASAPolynomial(coeffs=[1.83169,0.00277731,-2.46573e-06,9.30911e-10,-1.25477e-13,-70851,-9.82833], Tmin=(411.404,'K'), Tmax=(3000,'K'))], Tmin=(10,'K'), Tmax=(3000,'K'), E0=(-588.503,'kJ/mol'), Cp0=(19.4659,'J/(mol*K)'), CpInf=(24.7538,'J/(mol*K)')), + longDesc = u"""Used O2 + 2X => 2 O=X""", + metal = "Li", + facet = "110", +) + +entry( + index = 4, + label = "OX", + molecule = +""" +1 X u0 p0 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 H u0 p0 c0 {2,S} +""", + thermo = NASA(polynomials=[NASAPolynomial(coeffs=[4.30087,-0.0267655,0.000181442,-4.08695e-07,3.11012e-10,-60381.4,-18.9524], Tmin=(10,'K'), Tmax=(429.065,'K')), NASAPolynomial(coeffs=[3.59746,0.00272646,-1.83914e-06,6.58692e-10,-9.00975e-14,-60532.1,-18.6141], Tmin=(429.065,'K'), Tmax=(3000,'K'))], Tmin=(10,'K'), Tmax=(3000,'K'), E0=(-502.035,'kJ/mol'), Cp0=(33.6497,'J/(mol*K)'), CpInf=(46.0242,'J/(mol*K)')), + longDesc = u"""Used H2O + 2X => HOX + HX""", + metal = "Li", + facet = "110", +) + +entry( + index = 5, + label = "N#X", + molecule = +""" +1 X u0 p0 c0 {2,T} +2 N u0 p1 c0 {1,T} +""", + thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.25331,-0.0251248,0.000173476,-3.98588e-07,3.10612e-10,-14324.1,-8.83576], Tmin=(10,'K'), Tmax=(414.234,'K')), NASAPolynomial(coeffs=[1.28051,0.00401087,-3.51617e-06,1.3163e-09,-1.76413e-13,-14412.9,-7.04436], Tmin=(414.234,'K'), Tmax=(3000,'K'))], Tmin=(10,'K'), Tmax=(3000,'K'), E0=(-119.09,'kJ/mol'), Cp0=(16.8758,'J/(mol*K)'), CpInf=(24.6591,'J/(mol*K)')), + longDesc = u"""Used N2 + 2X => 2 NX""", + metal = "Li", + facet = "110", +) + +entry( + index = 6, + label = "CC#X", + molecule = +""" +1 X u0 p0 c0 {2,T} +2 C u0 p0 c0 {1,T} {3,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +""", + thermo = NASA(polynomials=[NASAPolynomial(coeffs=[6.11001,-0.0415887,0.000238604,-4.29989e-07,2.69555e-10,10276.6,-26.2267], Tmin=(10,'K'), Tmax=(484.867,'K')), NASAPolynomial(coeffs=[1.49191,0.0177524,-1.06939e-05,3.14203e-09,-3.5937e-13,10474.7,-9.86497], Tmin=(484.867,'K'), Tmax=(3000,'K'))], Tmin=(10,'K'), Tmax=(3000,'K'), E0=(85.4499,'kJ/mol'), Cp0=(47.1245,'J/(mol*K)'), CpInf=(113.506,'J/(mol*K)')), + longDesc = u"""Used N#CC + 2X => N#X + CC#X""", + metal = "Li", + facet = "110", +) + +entry( + index = 6, + label = "XOC[=O]OX", + molecule = +""" +1 X u0 p0 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 C u0 p0 c0 {2,S} {4,D} {5,S} +4 O u0 p2 c0 {3,D} +5 O u0 p2 c0 {3,S} {6,S} +6 X u0 p0 c0 {5,S} +""", + thermo = NASA(polynomials=[NASAPolynomial(coeffs=[6.76894,-0.039618,0.00022937,-4.16434e-07,2.56995e-10,-131204,-25.3197], Tmin=(10,'K'), Tmax=(512.853,'K')), NASAPolynomial(coeffs=[3.54376,0.0139739,-1.0549e-05,3.55937e-09,-4.43134e-13,-131248,-15.5597], Tmin=(512.853,'K'), Tmax=(3000,'K'))], Tmin=(10,'K'), Tmax=(3000,'K'), E0=(-1090.9,'kJ/mol'), Cp0=(52.7942,'J/(mol*K)'), CpInf=(89.2455,'J/(mol*K)')), + longDesc = u"""Used O=C1OCCO1+ 2X => C2H4 + XOC[=O]OX""", + metal = "Li", + facet = "110", +) \ No newline at end of file diff --git a/input/thermo/libraries/computationalLithiumElectrode.py b/input/thermo/libraries/computationalLithiumElectrode.py new file mode 100644 index 0000000000..18cd811fac --- /dev/null +++ b/input/thermo/libraries/computationalLithiumElectrode.py @@ -0,0 +1,78 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "computationalLithiumElectrode" +shortDesc = u"computational lithium electrode" +longDesc = u""" +This library uses the computational lithum electrode model where +Li+ + e- = Li(s) @ -3.04 V vs SHE + +If using this library, the potential in your input file +will be referenced to the Li/Li+ electrode (not SHE) +For example, if you set your reactor potential to O V, +that would be -3.04 V vs SHEs +""" + +entry( + index = 1, + label = "vacant", + molecule = +""" +1 X u0 p0 c0 +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[ + 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, + 0.000000000E+00, 0.000000000E+00, 0.000000000E+00], Tmin=(298.0,'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[ + 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, + 0.000000000E+00, 0.000000000E+00, 0.000000000E+00], Tmin=(1000.0,'K'), Tmax=(3000.0, 'K')), + ], + Tmin = (298.0, 'K'), + Tmax = (3000.0, 'K'), + ), +) + +entry( + index = 2, + label = "electron", + molecule = +""" +1 e u0 p0 c-1 +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[ + 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, + 0.000000000E+00, 0.000000000E+00, 0.000000000E+00], Tmin=(298.0,'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[ + 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, + 0.000000000E+00, 0.000000000E+00, 0.000000000E+00], Tmin=(1000.0,'K'), Tmax=(3000.0, 'K')), + ], + Tmin = (298.0, 'K'), + Tmax = (3000.0, 'K'), + ), +) + +entry( + index = 3, + label = "Li_ion", + molecule = +""" +1 Li u0 p0 c+1 +""", + thermo = ThermoData( + Tdata=([300,400,500,600,800,1000,1500],'K'), + Cpdata=([24.67,27.61,27.61,27.61,27.61,27.61,27.61],'J/(mol*K)'), + H298=(0,'kcal/mol'), S298=(29.12, 'J/(mol*K)','+|-',0.2), + comment = 'Li(s)'), + shortDesc = u"""""", + longDesc = +u""" +Li+ + e- = Li(s) @ -3.04 V vs SHE +S, Cp300, Cp400 for Li(s) from NIST +https://webbook.nist.gov/cgi/cbook.cgi?ID=C7439932&Units=SI&Mask=2&Type=JANAFS&Table=on#JANAFS +Cp > 400K approximated as Cp400 +""", +) \ No newline at end of file diff --git a/input/thermo/libraries/electrocatLiThermo.py b/input/thermo/libraries/electrocatLiThermo.py new file mode 100644 index 0000000000..53bd8932ad --- /dev/null +++ b/input/thermo/libraries/electrocatLiThermo.py @@ -0,0 +1,188 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "electrocatLiThermo" +shortDesc = u"Ions and Li absorbates" +longDesc = u""" +Some surface species adsorbed on Pt(111), +Mostly calculated by Katrin Blondal at Brown University around 2018, +based on DFT calculations by Jelena Jelic at KIT. +Note: "-h" means "horizontal". +""" + + +entry( + index = 1, + label = "vacant", + molecule = +""" +1 X u0 p0 c0 +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[ + 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, + 0.000000000E+00, 0.000000000E+00, 0.000000000E+00], Tmin=(298.0,'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[ + 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, + 0.000000000E+00, 0.000000000E+00, 0.000000000E+00], Tmin=(1000.0,'K'), Tmax=(3000.0, 'K')), + ], + Tmin = (298.0, 'K'), + Tmax = (3000.0, 'K'), + ), + metal = "Li", + facet = "111", +) + +entry( + index = 2, + label = "electron", + molecule = +""" +1 e u0 p0 c-1 +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[ + 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, + 0.000000000E+00, 0.000000000E+00, 0.000000000E+00], Tmin=(298.0,'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[ + 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, + 0.000000000E+00, 0.000000000E+00, 0.000000000E+00], Tmin=(1000.0,'K'), Tmax=(3000.0, 'K')), + ], + Tmin = (298.0, 'K'), + Tmax = (3000.0, 'K'), + ), +) + +entry( + index = 3, + label = "proton", + molecule = +""" +1 H u0 p0 c+1 +""", + thermo = ThermoData( + Tdata=([300,400,500,600,800,1000,1500],'K'), + Cpdata=([3.4475,3.4875,3.497,3.5045,3.5405,3.6095,3.86],'cal/(mol*K)'), + H298=(0,'kcal/mol'), S298=(15.6165,'cal/(mol*K)','+|-',0.0007), + comment = '1/2 free energy of H2(g)') +) + +entry( + index = 4, + label = "H3O", + molecule = +""" +1 H u0 p0 c0 {3,S} +2 H u0 p0 c0 {3,S} +3 O u0 p2 c0 {1,S} {2,S} +4 H u0 p0 c+1 +""", + thermo = ThermoData(Tdata=([300,400,500,600,800,1000,1500],'K'), + Cpdata=([11.4855,11.6675,11.876,12.1285,12.7355,13.3755,14.879],'cal/(mol*K)'), + H298=(-57.797,'kcal/mol'), S298=(60.7005,'cal/(mol*K)','+|-',0.0007), + comment="""1/2 free energy of H2(g) + H2O(g)""") +) + +entry( + index = 5, + label = "H2O", + molecule = +""" +1 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([8.038,8.18,8.379,8.624,9.195,9.766,11.019],'cal/(mol*K)'), + H298 = (-57.797,'kcal/mol'), + S298 = (45.084,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +H298: ATcT version 1.110 +level of theory energy: CCSD(T)F12A/cc-pVQZ-F12//CCSD(T)/cc-pVQZ +level of theory frequency: B3LYP/6-311++g(d,p)//B3LYP/6-311++g(d,p) +""", +) + +# entry( +# index = 6, +# label = "Li_ion", +# molecule = +# """ +# 1 Li u0 p0 c+1 +# """, +# thermo = ThermoData( +# Tdata = ([300,400,500,600,800,1000,1500],'K'), +# Cpdata = ([0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0],'cal/(mol*K)'), +# H298 = (420.0,'kJ/mol'), +# S298 = (0.0,'cal/(mol*K)'), +# ), +# shortDesc = u"""""", +# longDesc = +# u""" +# # COSMOtherm calculations at tzvpd-fine: +# # dSsolv: -20.51 cal/(mol*K) +# # dGsolv: -93.26409698 kcal/mol +# # dHsolv: -99.379 kcal/mol +# dGgas: 0.0 + 420 kJ/mol (ionization energy) +# """, +# ) + +# entry( +# index = 4, +# label = "CO2X", +# molecule = +# """ +# 1 C u0 p0 {2,D} {3,D} +# 2 O u0 p2 {1,D} +# 3 O u0 p2 {1,D} +# 4 X u0 p0 +# """, +# thermo = ThermoData( +# Tdata = ([300,400,500,600,800,1000,1500],'K'), +# Cpdata = ([8.869,9.845,10.626,11.264,12.229,12.898,13.822],'cal/(mol*K)'), +# H298 = (-98,'kcal/mol'), +# S298 = (28.54,'cal/(mol*K)'), +# ), +# shortDesc = u"""""", +# longDesc = +# u""" + +# """, +# metal = "Pt", +# facet = "111", +# ) + +# entry( +# index = 6, +# label = "O=CX-CX=O", +# molecule = +# """ +# 1 C u0 p0 c0 {2,S} {3,D} {5,S} +# 2 C u0 p0 c0 {1,S} {4,D} {6,S} +# 3 O u0 p2 c0 {1,D} +# 4 O u0 p2 c0 {2,D} +# 5 X u0 p0 c0 {1,S} +# 6 X u0 p0 c0 {2,S} +# """, +# thermo = ThermoData( +# Tdata = ([300,400,500,600,800,1000,1500],'K'), +# Cpdata = ([15.24,17.52,19.03,20.13,21.6,22.53,23.69],'cal/(mol*K)'), +# H298 = (-17.02,'kcal/mol'), +# S298 = (49.17,'cal/(mol*K)'), +# ), +# shortDesc = u"""""", +# longDesc = +# u""" +# OCCO from primary thermo library + Thermo group additivity estimation: adsorptionPt111(C-*R2C-*R2) + +# instead of OCCO(S) +# """, +# metal = "Pt", +# facet = "111", +# ) diff --git a/input/thermo/libraries/electrocatThermo.py b/input/thermo/libraries/electrocatThermo.py new file mode 100644 index 0000000000..7e53e77c94 --- /dev/null +++ b/input/thermo/libraries/electrocatThermo.py @@ -0,0 +1,168 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "electrocatThermo" +shortDesc = u"Surface adsorbates on Pt(111)" +longDesc = u""" +Some surface species adsorbed on Pt(111), +Mostly calculated by Katrin Blondal at Brown University around 2018, +based on DFT calculations by Jelena Jelic at KIT. +Note: "-h" means "horizontal". +""" + + +entry( + index = 1, + label = "vacant", + molecule = +""" +1 X u0 p0 c0 +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[ + 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, + 0.000000000E+00, 0.000000000E+00, 0.000000000E+00], Tmin=(298.0,'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[ + 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, + 0.000000000E+00, 0.000000000E+00, 0.000000000E+00], Tmin=(1000.0,'K'), Tmax=(3000.0, 'K')), + ], + Tmin = (298.0, 'K'), + Tmax = (3000.0, 'K'), + ), + metal = "Pt", + facet = "111", +) + +entry( + index = 2, + label = "electron", + molecule = +""" +1 e u0 p0 c-1 +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[ + 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, + 0.000000000E+00, 0.000000000E+00, 0.000000000E+00], Tmin=(298.0,'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[ + 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, + 0.000000000E+00, 0.000000000E+00, 0.000000000E+00], Tmin=(1000.0,'K'), Tmax=(3000.0, 'K')), + ], + Tmin = (298.0, 'K'), + Tmax = (3000.0, 'K'), + ), +) + +entry( + index = 3, + label = "proton", + molecule = +""" +1 H u0 p0 c+1 +""", + thermo = ThermoData( + Tdata=([300,400,500,600,800,1000,1500],'K'), + Cpdata=([3.4475,3.4875,3.497,3.5045,3.5405,3.6095,3.86],'cal/(mol*K)'), + H298=(0,'kcal/mol'), S298=(15.6165,'cal/(mol*K)','+|-',0.0007), + comment = '1/2 free energy of H2(g)') +) + +entry( + index = 4, + label = "H3O", + molecule = +""" +1 H u0 p0 c0 {3,S} +2 H u0 p0 c0 {3,S} +3 O u0 p2 c0 {1,S} {2,S} +4 H u0 p0 c+1 +""", + thermo = ThermoData(Tdata=([300,400,500,600,800,1000,1500],'K'), + Cpdata=([11.4855,11.6675,11.876,12.1285,12.7355,13.3755,14.879],'cal/(mol*K)'), + H298=(-57.797,'kcal/mol'), S298=(60.7005,'cal/(mol*K)','+|-',0.0007), + comment="""1/2 free energy of H2(g) + H2O(g)""") +) + +entry( + index = 5, + label = "H2O", + molecule = +""" +1 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([8.038,8.18,8.379,8.624,9.195,9.766,11.019],'cal/(mol*K)'), + H298 = (-57.797,'kcal/mol'), + S298 = (45.084,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +H298: ATcT version 1.110 +level of theory energy: CCSD(T)F12A/cc-pVQZ-F12//CCSD(T)/cc-pVQZ +level of theory frequency: B3LYP/6-311++g(d,p)//B3LYP/6-311++g(d,p) +""", +) + + +# entry( +# index = 4, +# label = "CO2X", +# molecule = +# """ +# 1 C u0 p0 {2,D} {3,D} +# 2 O u0 p2 {1,D} +# 3 O u0 p2 {1,D} +# 4 X u0 p0 +# """, +# thermo = ThermoData( +# Tdata = ([300,400,500,600,800,1000,1500],'K'), +# Cpdata = ([8.869,9.845,10.626,11.264,12.229,12.898,13.822],'cal/(mol*K)'), +# H298 = (-98,'kcal/mol'), +# S298 = (28.54,'cal/(mol*K)'), +# ), +# shortDesc = u"""""", +# longDesc = +# u""" + +# """, +# metal = "Pt", +# facet = "111", +# ) + +# entry( +# index = 6, +# label = "O=CX-CX=O", +# molecule = +# """ +# 1 C u0 p0 c0 {2,S} {3,D} {5,S} +# 2 C u0 p0 c0 {1,S} {4,D} {6,S} +# 3 O u0 p2 c0 {1,D} +# 4 O u0 p2 c0 {2,D} +# 5 X u0 p0 c0 {1,S} +# 6 X u0 p0 c0 {2,S} +# """, +# thermo = ThermoData( +# Tdata = ([300,400,500,600,800,1000,1500],'K'), +# Cpdata = ([15.24,17.52,19.03,20.13,21.6,22.53,23.69],'cal/(mol*K)'), +# H298 = (-17.02,'kcal/mol'), +# S298 = (49.17,'cal/(mol*K)'), +# ), +# shortDesc = u"""""", +# longDesc = +# u""" +# OCCO from primary thermo library + Thermo group additivity estimation: adsorptionPt111(C-*R2C-*R2) + +# instead of OCCO(S) +# """, +# metal = "Pt", +# facet = "111", +# ) + + + diff --git a/input/thermo/libraries/surfaceThermoLi.py b/input/thermo/libraries/surfaceThermoLi.py new file mode 100755 index 0000000000..ccb6580af2 --- /dev/null +++ b/input/thermo/libraries/surfaceThermoLi.py @@ -0,0 +1,28 @@ +#!/usr/bin/env python +# encoding: utf-8 + + +name = "SurfaceThermoLi" +shortDesc = u"Surface adsorbates on Li" +longDesc = u""" + +""" +# + +entry( + index = 1, + label = "vacant", + molecule = +""" +1 X u0 p0 c0 +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + #H298 = (3*96495/4184,'kcal/mol'), + H298 = (0,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + metal = "Li", + facet = "110", +)