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fix LithiumPrimaryKinetics2
1 parent 79226aa commit af4e38c

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2 files changed

+34
-72
lines changed

2 files changed

+34
-72
lines changed

‎input/kinetics/libraries/LithiumPrimaryKinetics2/dictionary.txt‎

Lines changed: 0 additions & 37 deletions
Original file line numberDiff line numberDiff line change
@@ -82,20 +82,6 @@ multiplicity 2
8282
10 H u0 p0 c0 {5,S}
8383
11 H u0 p0 c0 {5,S}
8484

85-
[Li]OC[=O]OC[CH2]
86-
multiplicity 2
87-
1 O u0 p2 c0 {4,S} {6,S}
88-
2 O u0 p2 c0 {6,S} {7,S}
89-
3 O u0 p2 c0 {6,D}
90-
4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S}
91-
5 C u1 p0 c0 {4,S} {10,S} {11,S}
92-
6 C u0 p0 c0 {1,S} {2,S} {3,D}
93-
7 Li u0 p0 c0 {2,S}
94-
8 H u0 p0 c0 {4,S}
95-
9 H u0 p0 c0 {4,S}
96-
10 H u0 p0 c0 {5,S}
97-
11 H u0 p0 c0 {5,S}
98-
9985
[Li]OC[=O]OCCO[C]1OCCO1
10086
multiplicity 2
10187
1 O u0 p2 c0 {8,S} {11,S}
@@ -120,20 +106,6 @@ multiplicity 2
120106
20 H u0 p0 c0 {10,S}
121107
21 H u0 p0 c0 {10,S}
122108

123-
[Li]OC[=O]OCC[Li]
124-
1 O u0 p2 c0 {4,S} {6,S}
125-
2 O u0 p2 c0 {6,S} {8,S}
126-
3 O u0 p2 c0 {6,D}
127-
4 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S}
128-
5 C u0 p0 c0 {4,S} {7,S} {11,S} {12,S}
129-
6 C u0 p0 c0 {1,S} {2,S} {3,D}
130-
7 Li u0 p0 c0 {5,S}
131-
8 Li u0 p0 c0 {2,S}
132-
9 H u0 p0 c0 {4,S}
133-
10 H u0 p0 c0 {4,S}
134-
11 H u0 p0 c0 {5,S}
135-
12 H u0 p0 c0 {5,S}
136-
137109
[Li]OC[=O]OCCC1[O[Li]]OCCO1
138110
1 O u0 p2 c0 {7,S} {10,S}
139111
2 O u0 p2 c0 {7,S} {11,S}
@@ -334,14 +306,6 @@ multiplicity 2
334306
12 H u0 p0 c0 {3,S}
335307
13 H u0 p0 c0 {3,S}
336308

337-
[Li]OC[=O]O[Li]
338-
1 O u0 p2 c0 {4,S} {5,S}
339-
2 O u0 p2 c0 {4,S} {6,S}
340-
3 O u0 p2 c0 {4,D}
341-
4 C u0 p0 c0 {1,S} {2,S} {3,D}
342-
5 Li u0 p0 c0 {1,S}
343-
6 Li u0 p0 c0 {2,S}
344-
345309
[Li]OC(=O)OCC[Li]
346310
1 O u0 p2 c0 {4,S} {6,S}
347311
2 O u0 p2 c0 {6,S} {8,S}
@@ -423,4 +387,3 @@ N=C
423387
6 H u0 p0 c0 {1,S}
424388
7 H u0 p0 c0 {3,S}
425389
8 H u0 p0 c0 {3,S}
426-

‎input/kinetics/libraries/LithiumPrimaryKinetics2/reactions.py‎

Lines changed: 34 additions & 35 deletions
Original file line numberDiff line numberDiff line change
@@ -12,7 +12,7 @@
1212
label = "O=C1OCCO1 + [Li] <=> [Li]OC(=O)OC[CH2]",
1313
degeneracy = 1.0,
1414
kinetics = Arrhenius(A=(6.40229e+07,'cm^3/(mol*s)'), n=2.08453, Ea=(2.45304,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')),
15-
longDesc =
15+
longDesc =
1616
"""
1717
TS method summary for TS1 in O=C1OCCO1 + [Li] <=> [Li]OC(=O)OC[CH2]:
1818
@@ -45,7 +45,7 @@
4545
label = "[Li]OC1OCC1 <=> O=CCCO[Li]",
4646
degeneracy = 1.0,
4747
kinetics = Arrhenius(A=(6.68965e+12,'s^-1'), n=-0.134733, Ea=(38.4756,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')),
48-
longDesc =
48+
longDesc =
4949
"""
5050
TS method summary for TS4 in [Li]OC1OCC1 <=> O=CCCO[Li]:
5151
@@ -80,7 +80,7 @@
8080
label = "[Li]O[C]1OCCO1 <=> O=[C]OCCO[Li]",
8181
degeneracy = 1.0,
8282
kinetics = Arrhenius(A=(2.97927e+12,'s^-1'), n=0.00494054, Ea=(1.80157,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')),
83-
longDesc =
83+
longDesc =
8484
"""
8585
TS method summary for TS1 in [Li]O[C]1OCCO1 <=> O=[C]OCCO[Li]:
8686
@@ -110,10 +110,10 @@
110110

111111
entry(
112112
index = 3,
113-
label = "O=C1OCCO1 + [Li]OC[=O]OC[CH2] <=> [Li]OC[=O]OCCO[C]1OCCO1",
113+
label = "O=C1OCCO1 + [Li]OC(=O)OC[CH2] <=> [Li]OC[=O]OCCO[C]1OCCO1",
114114
degeneracy = 1.0,
115115
kinetics = Arrhenius(A=(0.00568213,'cm^3/(mol*s)'), n=3.08997, Ea=(92.7056,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')),
116-
longDesc =
116+
longDesc =
117117
"""
118118
TS method summary for TS2 in O=C1OCCO1 + [Li]OC[=O]OC[CH2] <=> [Li]OC[=O]OCCO[C]1OCCO1:
119119
@@ -146,22 +146,22 @@
146146
H 2.03853228 -2.45935310 -1.24367327
147147
148148
1D rotors:
149-
* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason:
150-
* Invalidated! pivots: [3, 5], dihedral: [2, 3, 5, 6], invalidation reason:
151-
* Invalidated! pivots: [5, 6], dihedral: [3, 5, 6, 7], invalidation reason:
152-
* Invalidated! pivots: [6, 7], dihedral: [5, 6, 7, 12], invalidation reason:
153-
* Invalidated! pivots: [7, 12], dihedral: [6, 7, 12, 13], invalidation reason:
149+
* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason:
150+
* Invalidated! pivots: [3, 5], dihedral: [2, 3, 5, 6], invalidation reason:
151+
* Invalidated! pivots: [5, 6], dihedral: [3, 5, 6, 7], invalidation reason:
152+
* Invalidated! pivots: [6, 7], dihedral: [5, 6, 7, 12], invalidation reason:
153+
* Invalidated! pivots: [7, 12], dihedral: [6, 7, 12, 13], invalidation reason:
154154
* Invalidated! pivots: [12, 13], dihedral: [7, 12, 13, 14], invalidation reason:
155155
ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvp
156156
""",
157157
)
158158

159159
entry(
160160
index = 4,
161-
label = "[Li]OC[=O]OCC[Li] + O=C1OCCO1 <=> [Li]OC[=O]OCCC1[O[Li]]OCCO1",
161+
label = "[Li]OC(=O)OCC[Li] + O=C1OCCO1 <=> [Li]OC[=O]OCCC1[O[Li]]OCCO1",
162162
degeneracy = 1.0,
163163
kinetics = Arrhenius(A=(2.21675,'cm^3/(mol*s)'), n=2.94197, Ea=(-82.2275,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')),
164-
longDesc =
164+
longDesc =
165165
"""
166166
TS method summary for TS4 in [Li]OC[=O]OCC[Li] + O=C1OCCO1 <=> [Li]OC[=O]OCCC1[O[Li]]OCCO1:
167167
@@ -195,10 +195,10 @@
195195
H -1.80327947 -1.91854114 -0.38464998
196196
197197
1D rotors:
198-
* Invalidated! pivots: [2, 3], dihedral: [9, 2, 3, 4], invalidation reason:
199-
* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason:
200-
* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason:
201-
* Invalidated! pivots: [5, 7], dihedral: [4, 5, 7, 8], invalidation reason:
198+
* Invalidated! pivots: [2, 3], dihedral: [9, 2, 3, 4], invalidation reason:
199+
* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason:
200+
* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason:
201+
* Invalidated! pivots: [5, 7], dihedral: [4, 5, 7, 8], invalidation reason:
202202
* Invalidated! pivots: [13, 14], dihedral: [1, 13, 14, 15], invalidation reason:
203203
ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvp
204204
""",
@@ -209,7 +209,7 @@
209209
label = "COCCOC + [Li] <=> [Li]OCCOC + [CH3]",
210210
degeneracy = 1.0,
211211
kinetics = Arrhenius(A=(62816.3,'cm^3/(mol*s)'), n=2.80799, Ea=(51.0438,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')),
212-
longDesc =
212+
longDesc =
213213
"""
214214
TS method summary for TS8 in COCCOC + [Li] <=> [Li]OCCOC + [CH3]:
215215
@@ -251,7 +251,7 @@
251251
label = "O=C1OCC[F]O1 + [Li] <=> O=C1OC[CH]O1 + [Li]F",
252252
degeneracy = 1.0,
253253
kinetics = Arrhenius(A=(5.84579e+07,'cm^3/(mol*s)'), n=2.04554, Ea=(28.3364,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')),
254-
longDesc =
254+
longDesc =
255255
"""
256256
TS method summary for TS11 in O=C1OCC[F]O1 + [Li] <=> O=C1OC[CH]O1 + [Li]F:
257257
@@ -284,7 +284,7 @@
284284
label = "C=C + [Li] <=> [Li]C[CH2]",
285285
degeneracy = 1.0,
286286
kinetics = Arrhenius(A=(2.10799e+08,'cm^3/(mol*s)'), n=1.74038, Ea=(37.7145,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')),
287-
longDesc =
287+
longDesc =
288288
"""
289289
TS method summary for TS12 in C=C + [Li] <=> [Li]C[CH2]:
290290
@@ -313,7 +313,7 @@
313313
label = "[Li]O[O] + CCC <=> [Li]OO + C[CH]C",
314314
degeneracy = 1.0,
315315
kinetics = Arrhenius(A=(0.0384704,'cm^3/(mol*s)'), n=4.42153, Ea=(115.231,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')),
316-
longDesc =
316+
longDesc =
317317
"""
318318
TS method summary for TS15 in [Li]O[O] + CCC <=> [Li]OO + C[CH]C:
319319
@@ -351,7 +351,7 @@
351351
label = "[Li]O[O] + CC <=> [Li]OO + C[CH2]",
352352
degeneracy = 1.0,
353353
kinetics = Arrhenius(A=(0.023197,'cm^3/(mol*s)'), n=4.65665, Ea=(125.28,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')),
354-
longDesc =
354+
longDesc =
355355
"""
356356
TS method summary for TS16 in [Li]O[O] + CC <=> [Li]OO + C[CH2]:
357357
@@ -385,7 +385,7 @@
385385
label = "[Li]O[O] + CC[C]C <=> [Li]OO + C[C][C]C",
386386
degeneracy = 1.0,
387387
kinetics = Arrhenius(A=(0.19477,'cm^3/(mol*s)'), n=4.27128, Ea=(104.632,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')),
388-
longDesc =
388+
longDesc =
389389
"""
390390
TS method summary for TS17 in [Li]O[O] + CC[C]C <=> [Li]OO + C[C][C]C:
391391
@@ -424,10 +424,10 @@
424424

425425
entry(
426426
index = 11,
427-
label = "[Li]O[C]1OCCO1 + [Li] <=> C=C + [Li]OC[=O]O[Li]",
427+
label = "[Li]O[C]1OCCO1 + [Li] <=> C=C + [Li]OC(=O)O[Li]",
428428
degeneracy = 1.0,
429429
kinetics = Arrhenius(A=(265439,'cm^3/(mol*s)'), n=1.96819, Ea=(-156.013,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')),
430-
longDesc =
430+
longDesc =
431431
"""
432432
TS method summary for TS19 in [Li]O[C]1OCCO1 + [Li] <=> C=C + [Li]OC[=O]O[Li]:
433433
@@ -461,7 +461,7 @@
461461
label = "[Li]OC(=O)OCC[Li] <=> C=C + [Li]OC(=O)O[Li]",
462462
degeneracy = 1.0,
463463
kinetics = Arrhenius(A=(9.75697e+10,'s^-1'), n=0.20961, Ea=(-32.9662,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')),
464-
longDesc =
464+
longDesc =
465465
"""
466466
TS method summary for TS1 in [Li]OC(=O)OCC[Li] <=> C=C + [Li]OC(=O)O[Li]:
467467
@@ -485,9 +485,9 @@
485485
Li -2.49325448 -1.14082524 -0.15038278
486486
487487
1D rotors:
488-
* Invalidated! pivots: [3, 9], dihedral: [2, 3, 9, 12], invalidation reason:
489-
* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason:
490-
* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason:
488+
* Invalidated! pivots: [3, 9], dihedral: [2, 3, 9, 12], invalidation reason:
489+
* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason:
490+
* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason:
491491
* Invalidated! pivots: [5, 6], dihedral: [4, 5, 6, 7], invalidation reason:
492492
ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvp
493493
""",
@@ -498,7 +498,7 @@
498498
label = "O=CCOC[Li] <=> O=C + [Li]OC=C",
499499
degeneracy = 1.0,
500500
kinetics = Arrhenius(A=(2.61629e+10,'s^-1'), n=0.571031, Ea=(48.5744,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')),
501-
longDesc =
501+
longDesc =
502502
"""
503503
TS method summary for TS2 in O=CCOC[Li] <=> O=C + [Li]OC=C:
504504
@@ -521,8 +521,8 @@
521521
H -0.25873063 2.12146356 0.23345536
522522
523523
1D rotors:
524-
* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason:
525-
* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason:
524+
* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason:
525+
* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason:
526526
* Invalidated! pivots: [5, 6], dihedral: [4, 5, 6, 7], invalidation reason:
527527
ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvp
528528
""",
@@ -533,7 +533,7 @@
533533
label = "N=CCNC[Li] <=> N=C + [Li]NC=C",
534534
degeneracy = 1.0,
535535
kinetics = Arrhenius(A=(4.58931e+10,'s^-1'), n=0.578655, Ea=(18.0231,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')),
536-
longDesc =
536+
longDesc =
537537
"""
538538
TS method summary for TS3 in N=CCNC[Li] <=> N=C + [Li]NC=C:
539539
Methods that successfully generated a TS guess:
@@ -559,10 +559,9 @@
559559
H 1.14454041 0.94268226 1.13275931
560560
561561
1D rotors:
562-
* Invalidated! pivots: [1, 5], dihedral: [6, 1, 5, 3], invalidation reason:
563-
* Invalidated! pivots: [2, 3], dihedral: [4, 2, 3, 5], invalidation reason:
562+
* Invalidated! pivots: [1, 5], dihedral: [6, 1, 5, 3], invalidation reason:
563+
* Invalidated! pivots: [2, 3], dihedral: [4, 2, 3, 5], invalidation reason:
564564
* Invalidated! pivots: [3, 5], dihedral: [2, 3, 5, 1], invalidation reason:
565565
ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvp
566566
""",
567567
)
568-

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