diff --git a/input/quantum_corrections/data.py b/input/quantum_corrections/data.py index 24ebbe8bcc..14b27aa676 100644 --- a/input/quantum_corrections/data.py +++ b/input/quantum_corrections/data.py @@ -34,31 +34,29 @@ # Atom energy corrections to reach gas-phase reference state # Experimental enthalpy of formation at 0 K, 1 bar for gas phase -# See Gaussian thermo whitepaper at http://gaussian.com/thermo/ -# Note: These values are relatively old and some improvement may be possible by using newer values -# (particularly for carbon). -# However, care should be taken to ensure that they are compatible with the BAC values (if BACs are used) +# Data from the Active Thermochemical Tables (version 1.122g) +# Care should be taken that these values are compatible with the BAC values (if BACs are used) # He, Ne, K, Ca, Ti, Cu, Zn, Ge, Br, Kr, Rb, Ag, Cd, Sn, I, Xe, Cs, Hg, and Pb are taken from CODATA # Codata: Cox, J. D., Wagman, D. D., and Medvedev, V. A., CODATA Key Values for Thermodynamics, Hemisphere # Publishing Corp., New York, 1989. (http://www.science.uwaterloo.ca/~cchieh/cact/tools/thermodata.html) -atom_hf = {'H': 51.63, 'He': -1.481, - 'Li': 37.69, 'Be': 76.48, 'B': 136.2, 'C': 169.98, 'N': 112.53, 'O': 58.99, 'F': 18.47, 'Ne': -1.481, - 'Na': 25.69, 'Mg': 34.87, 'Al': 78.23, 'Si': 106.6, 'P': 75.42, 'S': 65.66, 'Cl': 28.59, - 'K': 36.841, 'Ca': 41.014, 'Ti': 111.2, 'Cu': 79.16, 'Zn': 29.685, 'Ge': 87.1, 'Br': 25.26, +atom_hf = {'H': 51.6334, 'He': -1.481, + 'Li': 37.69, 'Be': 76.48, 'B': 136.2, 'C': 170.028, 'N': 112.471, 'O': 58.9971, 'F': 18.464, 'Ne': -1.481, + 'Na': 25.69, 'Mg': 34.87, 'Al': 78.23, 'Si': 106.6, 'P': 75.42, 'S': 65.66, 'Cl': 28.5901, + 'K': 36.841, 'Ca': 41.014, 'Ti': 111.2, 'Cu': 79.16, 'Zn': 29.685, 'Ge': 87.1, 'Br': 28.1821, 'Kr': -1.481, - 'Rb': 17.86, 'Ag': 66.61, 'Cd': 25.240, 'Sn': 70.50, 'I': 24.04, 'Xe': -1.481, + 'Rb': 17.86, 'Ag': 66.61, 'Cd': 25.240, 'Sn': 70.50, 'I': 25.6111, 'Xe': -1.481, 'Cs': 16.80, 'Hg': 13.19, 'Pb': 15.17} -# Thermal contribution to enthalpy for the atoms reported by Gaussian thermo whitepaper +# Thermal contribution to enthalpy for the atoms reported by Gaussian thermo whitepaper (https://gaussian.com/thermo/) # This will be subtracted from the corresponding value in atom_hf to produce an enthalpy used in calculating # the enthalpy of formation at 298 K -atom_thermal = {'H': 1.01, 'He': 1.481, - 'Li': 1.1, 'Be': 0.46, 'B': 0.29, 'C': 0.25, 'N': 1.04, 'O': 1.04, 'F': 1.05, 'Ne': 1.481, - 'Na': 1.54, 'Mg': 1.19, 'Al': 1.08, 'Si': 0.76, 'P': 1.28, 'S': 1.05, 'Cl': 1.1, - 'K': 1.481, 'Ca': 1.481, 'Ti': 1.802, 'Cu': 1.481, 'Zn': 1.481, 'Ge': 1.768, 'Br': 1.481, +atom_thermal = {'H': 1.012, 'He': 1.481, + 'Li': 1.1, 'Be': 0.46, 'B': 0.29, 'C': 0.2512, 'N': 1.036, 'O': 1.037, 'F': 1.055, 'Ne': 1.481, + 'Na': 1.54, 'Mg': 1.19, 'Al': 1.08, 'Si': 0.76, 'P': 1.28, 'S': 1.054, 'Cl': 1.097, + 'K': 1.481, 'Ca': 1.481, 'Ti': 1.802, 'Cu': 1.481, 'Zn': 1.481, 'Ge': 1.768, 'Br': 2.930, 'Kr': 1.481, - 'Rb': 1.481, 'Ag': 1.481, 'Cd': 1.481, 'Sn': 1.485, 'I': 1.481, 'Xe': 1.481, + 'Rb': 1.481, 'Ag': 1.481, 'Cd': 1.481, 'Sn': 1.485, 'I': 1.577, 'Xe': 1.481, 'Cs': 1.481, 'Hg': 1.481, 'Pb': 1.481} # Spin orbit correction (SOC) in Hartrees @@ -74,6 +72,142 @@ # Atomic energies atom_energies = { + + "LevelOfTheory(method='g4',software='gaussian')": { + 'H': -0.5024241933645789, + 'C': -37.83140610186638, + 'N': -54.57327647710785, + 'O': -75.0449850756382, + 'F': -99.70463327561794, + 'S': -397.96949873151925, + 'Cl': -460.0141704794741, + 'Br': -2573.58435410826 + }, + + "LevelOfTheory(method='g4mp2',software='gaussian')": { + 'H': -0.5033646189446586, + 'C': -37.79022452348484, + 'N': -54.53225522175979, + 'O': -75.00125330540615, + 'F': -99.6591845905019, + 'S': -397.6673829612873, + 'Cl': -459.7037499588178, + 'Br': -2572.849641823145 + }, + + "LevelOfTheory(method='cbs4m',software='gaussian')": { + 'H': -0.505609171859168, + 'C': -37.78351034917818, + 'N': -54.52121869001108, + 'O': -74.99259168424035, + 'F': -99.64898587991902, + 'S': -397.6395035401215, + 'Cl': -459.6767909525926, + 'Br': -2572.6380679125614 + }, + + "LevelOfTheory(method='rocbsqb3',software='gaussian')": { + 'H': -0.5012888973826727, + 'C': -37.78069790039499, + 'N': -54.51929485469699, + 'O': -74.98874819403093, + 'F': -99.6436243348143, + 'S': -397.64762224991193, + 'Cl': -459.6848260437073, + 'Br': -2572.8293155674573 + }, + + "LevelOfTheory(method='cbsqb3g16',software='gaussian')": { + 'H': -0.501375164502056, + 'C': -37.78031419694297, + 'N': -54.51924309442535, + 'O': -74.9878108871832, + 'F': -99.64360708139041, + 'S': -397.6475877430642, + 'Cl': -459.68483248286964, + 'Br': -2572.8292745140334 + }, + + "LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))": { + 'H': -0.495120313966199, + 'C': -37.778093385262565, + 'N': -54.50593880634087, + 'O': -74.97031066806414, + 'F': -99.62122592786801, + 'S': -397.63892486619716, + 'Cl': -459.65754747581127, + 'Br': -2572.6616119496057 + }, + + "LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))": { + 'H': -0.499271332870507, + 'C': -37.78035847712249, + 'N': -54.51658215786608, + 'O': -74.98507401946902, + 'F': -99.6400162523877, + 'S': -397.65365372589673, + 'Cl': -459.67474665853644 + }, + "LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))": { + 'H': -0.4992954866849927, + 'C': -37.78051571097156, + 'N': -54.51730376585899, + 'O': -74.98569618373061, + 'F': -99.6403937442908, + 'S': -397.6543929284361, + 'Cl': -459.67859358474846 + }, + "LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))": { + 'H': -0.500033623708364, + 'C': -37.78438841108071, + 'N': -54.523924288269974, + 'O': -74.99756159439208, + 'F': -99.65896394490674, + 'S': -397.66715992966283, + 'Cl': -459.6937861504422 + }, + "LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))": { + 'H': -0.5000040360065064, + 'C': -37.78475070198012, + 'N': -54.524530329963675, + 'O': -74.99813676030882, + 'F': -99.65901604019733, + 'S': -397.66794827125074, + 'Cl': -459.69651783412957 + }, + + "LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian')": { + 'H': -0.5010929786112164, + 'C': -37.86564131254798, + 'N': -54.60589708581987, + 'O': -75.09767460743954, + 'F': -99.7683619387686, + 'S': -398.1345106984206, + 'Cl': -460.16503888886285, + 'Br': -2574.1443474092116 + }, + + "LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian')": { + 'H': -0.5006557872395984, + 'C': -37.8470621030192, + 'N': -54.58499594718283, + 'O': -75.0725240612682, + 'F': -99.73955550924293, + 'S': -398.11055304016924, + 'Cl': -460.1467876783654, + 'Br': -2574.1745335954856 + }, + + "LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem')": { + 'H': -0.4927360492667605, + 'C': -37.8496721908121, + 'N': -54.59325884742653, + 'O': -75.07650052379734, + 'F': -99.7408472067375, + 'S': -398.0812825325984, + 'Cl': -460.1106984630151, + 'Br': -2573.9706200243604 + }, "LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem')": { 'H': -0.49338216995809725, 'C': -37.84772407774059, @@ -85,16 +219,16 @@ 'Br': -2573.9713149056824 }, - "LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem')": { - 'H': -0.49991749801833063, - 'C': -37.84993993601866, - 'N': -54.58750889521559, - 'O': -75.07402423801669, - 'F': -99.7392410428872, - 'S': -398.10051734579775, - 'Cl': -460.1341841971797, - 'Br': -2574.175384284091 + 'H': -0.5001397277378, + 'Li': -7.482264859588833, + 'C': -37.849207861695604, + 'N': -54.58737555340391, + 'O': -75.0739353419489, + 'F': -99.7384267078528, + 'S': -398.10042820334996, + 'Cl': -460.1341580195541, + 'Br': -2574.175339575547 }, "LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem')": { @@ -169,24 +303,21 @@ }, # We are assuming that SOC is included in the Bond Energy Corrections + "LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')": { - 'H': -0.50000836574607, - 'C': -37.784271457731904, - 'N': -54.523156256858144, - 'O': -74.99320041804718, - 'F': -99.6511861642652, - 'S': -397.6625539051389, - 'Cl': -459.68886861844055 - }, + 'H': -0.5000661101027939, + 'Li': -7.432035855815204, + 'C': -37.78408124102734, + 'N': -54.52312161024411, + 'O': -74.99317732030451, + 'F': -99.6509822474291, + 'S': -397.66253080739585, + 'Cl': -459.68886182498704 + }, "LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')": { - 'H': -0.5003554055415579, - 'C': -37.787690380768844, - 'N': -54.52874573314225, - 'O': -75.00314974528959, - 'F': -99.6658140570029, - 'S': -397.67549377693314, - 'Cl': -459.70521576925796 + 'H': -0.499946213243, 'N': -54.53000909621, 'O': -75.004127673424, + 'C': -37.789862146471, 'S': -397.675447487865 }, "LevelOfTheory(method='ccsd(t)f12',basis='ccpvqzf12',software='molpro')": { @@ -349,6 +480,16 @@ 'H': -0.500426155, 'C': -37.850331697831, 'O': -75.0535872748806, 'S': -398.100820107242 }, + # copies from gaussian + "LevelOfTheory(method='b3lyp',basis='631g(d,p)',software='psi4')": { + 'H': -0.500426155, 'C': -37.850331697831, 'O': -75.0535872748806, 'S': -398.100820107242 + }, + + # copies from gaussian + "LevelOfTheory(method='b3lyp',basis='631g(d,p)',software='orca')": { + 'H': -0.500426155, 'C': -37.850331697831, 'O': -75.0535872748806, 'S': -398.100820107242 + }, + # Calculated atomic energies "LevelOfTheory(method='b3lyp',basis='6311+g(3df,2p)',software='gaussian')": { 'H': -0.502155915123 + SOC['H'], 'C': -37.8574709934 + SOC['C'], @@ -372,184 +513,758 @@ # Petersson-type bond additivity correction parameters pbac = { - "CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro'))": { - 'C#C': -0.37319831366523176, - 'C#N': -0.04394537008104246, - 'C#O': 0.6845507542289013, - 'C-C': 0.12602185168066687, - 'C-Cl': 0.4000395071268901, - 'C-F': 0.5386953055500939, - 'C-H': 0.03014784912580578, - 'C-N': 0.3022567343857892, - 'C-O': 0.22156464774957604, - 'C-S': 0.059041022372472614, - 'C=C': -0.049584091100670837, - 'C=N': -0.4428639989215071, - 'C=O': 0.05943900637676746, - 'C=S': -0.7758177193710785, - 'Cl-Cl': 0.1382704625282193, - 'Cl-F': 0.3846791604086004, - 'Cl-H': 0.19401601074149966, - 'Cl-N': 0.4109773959959559, - 'Cl-O': 0.2892748705965537, - 'Cl-S': 0.21784097251125079, - 'F-F': -0.6423018409407416, - 'F-H': 0.1102321131699, - 'F-O': -0.5555283888816168, - 'F-S': 0.8514568108157713, - 'H-H': -0.24061025875957348, - 'H-N': -0.2458184828878194, - 'H-O': 0.007966375791966561, - 'H-S': 0.6141296238226581, - 'N#N': 0.15991986841815756, - 'N-N': 1.2279613861249787, - 'N-O': 0.20879882425699858, - 'N=N': 0.44949205775999634, - 'N=O': -1.029059282226874, - 'O-O': -0.611163660061622, - 'O-S': -0.43698174359431335, - 'O=O': -2.8858691436809196, - 'O=S': 0.3100869947699715, - 'S-S': 0.10571953923531874, - 'S=S': -1.6070546530751422 + "LevelOfTheory(method='g4mp2',software='gaussian')": { + 'Br-Br': -1.8624677365927127, + 'Br-C': 1.0302037125452754, + 'Br-Cl': -1.423433343123453, + 'Br-F': -1.2078365328762484, + 'Br-H': -1.959523952097907, + 'Br-O': -1.3224838364007028, + 'C#C': 3.2194843811544094, + 'C#N': 1.4913015952175128, + 'C#O': 2.8683819272717805, + 'C-C': 1.083352572665641, + 'C-Cl': 0.3704954644456606, + 'C-F': -1.5928642894788387, + 'C-H': -0.516920586113839, + 'C-N': 0.7762907325242808, + 'C-O': 0.5764909252247977, + 'C-S': 3.640716579759983, + 'C=C': 1.6969694915443683, + 'C=N': 0.8898665244012716, + 'C=O': 0.34799063325446233, + 'C=S': 7.169370012946797, + 'Cl-Cl': -1.6507417039747112, + 'Cl-F': -1.872580563093834, + 'Cl-H': -2.584478780298646, + 'Cl-N': -0.9282795112272054, + 'Cl-O': -1.6007705016077, + 'Cl-S': 0.2980163788635657, + 'F-F': -2.4702428197309416, + 'F-H': -2.1277368376693673, + 'F-O': -1.2268508812595162, + 'F-S': 0.5791850569911409, + 'H-H': -2.678493164962506, + 'H-N': -1.6530588048814858, + 'H-O': -1.3353169332280765, + 'H-S': 2.0204537702935643, + 'N#N': -0.8876199113852915, + 'N-N': 1.4781332983852864, + 'N-O': -0.09821485958995733, + 'N=N': 0.15633989001480805, + 'N=O': -0.2681581410817569, + 'O-O': -0.8074153986656317, + 'O-S': 0.4629893999660041, + 'O=O': -0.7865456523142039, + 'O=S': 0.774042035130811, + 'S-S': 6.120175512562644, + 'S=S': 9.31092384509943 + }, + + "LevelOfTheory(method='g4',software='gaussian')": { + 'Br-Br': -1.1091020211719886, + 'Br-C': 0.46610022537712137, + 'Br-Cl': -0.8616302652470016, + 'Br-F': -0.11339632225849705, + 'Br-H': -1.687054429249721, + 'Br-O': -0.87634095525967, + 'C#C': 1.7838855786184702, + 'C#N': 1.0570341502769858, + 'C#O': 1.4826270234114354, + 'C-C': 1.0087356072304445, + 'C-Cl': 0.31433953818329496, + 'C-F': -0.022915318805454027, + 'C-H': -0.6397851045366975, + 'C-N': 0.9062136112672907, + 'C-O': 0.5570618783779202, + 'C-S': 3.5155758820815652, + 'C=C': 1.475053096136241, + 'C=N': 0.3667877163482938, + 'C=O': 0.5022384308022081, + 'C=S': 7.009844637160434, + 'Cl-Cl': -1.0182022816860312, + 'Cl-F': -0.618925164939716, + 'Cl-H': -1.9482259641375919, + 'Cl-N': -0.5981244239224001, + 'Cl-O': -0.9486096627851385, + 'Cl-S': 0.7292410527344009, + 'F-F': -1.8040547936523685, + 'F-H': -1.6622850679249055, + 'F-O': -0.8512449520137784, + 'F-S': 0.7038682515801232, + 'H-H': -2.403737499113599, + 'H-N': -1.434213463311686, + 'H-O': -1.3387339637074935, + 'H-S': 2.401842522188768, + 'N#N': -0.2542535454708015, + 'N-N': 1.6402917445028449, + 'N-O': 0.22934893249155364, + 'N=N': 0.604712093729122, + 'N=O': -0.228017430247185, + 'O-O': -0.6828596103394667, + 'O-S': 1.0267056288357592, + 'O=O': -0.5404307220133295, + 'O=S': 0.7637948954911957, + 'S-S': 6.253393350551799, + 'S=S': 9.26139992026247 + }, + + "LevelOfTheory(method='cbs4m',software='gaussian')": { + 'Br-Br': 0.1407730185835927, + 'Br-C': 5.26993110370068, + 'Br-Cl': -0.09907413227920792, + 'Br-F': 2.5306209147270184, + 'Br-H': 0.7162108126272706, + 'Br-O': -0.36724553567005414, + 'C#C': 3.1677380187616264, + 'C#N': 2.0317785931487453, + 'C#O': 3.640987617326168, + 'C-C': 2.8492349908130263, + 'C-Cl': 3.653215011978367, + 'C-F': 2.6925262700831696, + 'C-H': -0.49677945006717084, + 'C-N': 3.023082506178793, + 'C-O': 1.1905464587722074, + 'C-S': 6.457895565745822, + 'C=C': 4.190928211248224, + 'C=N': 2.318282839407415, + 'C=O': 1.7702920118187788, + 'C=S': 10.369508343380957, + 'Cl-Cl': -0.4032880429156733, + 'Cl-F': -1.0389709220741974, + 'Cl-H': 0.2399854551014684, + 'Cl-N': 2.0946534286079936, + 'Cl-O': 2.5825672247956173, + 'Cl-S': 4.169498428538121, + 'F-F': -0.5520101315737942, + 'F-H': 1.23302774611048, + 'F-O': -8.329542275583634, + 'F-S': 0.47735225085036365, + 'H-H': -2.2970955806112863, + 'H-N': -1.2242705964502132, + 'H-O': -0.601143284051829, + 'H-S': 3.9167266460976413, + 'N#N': -0.33112881995350646, + 'N-N': 4.413073687606068, + 'N-O': 0.992562726190554, + 'N=N': 2.5407211808689327, + 'N=O': 0.6239277605051721, + 'O-O': -12.433607085037616, + 'O-S': 1.204211500413619, + 'O=O': 2.2410411764232037, + 'O=S': 0.849800142279319, + 'S-S': 7.669965436358015, + 'S=S': 12.549587384349046 + }, + + "LevelOfTheory(method='rocbsqb3',software='gaussian')": { + 'Br-Br': 0.5459023684410926, + 'Br-C': 1.6880175039339052, + 'Br-Cl': 0.6430238565179285, + 'Br-O': 2.5332364103840685, + 'C#C': 3.6518896755945756, + 'C#N': 2.9991701621089106, + 'C#O': 2.6948600634276687, + 'C-C': 1.3743980755035654, + 'C-Cl': 1.5976047742949033, + 'C-F': 1.5519516640942919, + 'C-H': -0.28829911732846364, + 'C-N': 1.7623684648344635, + 'C-O': 1.1674043401348182, + 'C-S': 4.391566068641042, + 'C=C': 2.7960304965864884, + 'C=N': 1.399592783374536, + 'C=O': 1.4700000092717056, + 'C=S': 8.332410785829998, + 'Cl-Cl': 0.3714952534957081, + 'Cl-H': -0.44275714527927335, + 'Cl-N': 0.6675730396554761, + 'Cl-O': -2.7358215547462126, + 'F-F': 0.2631330258360582, + 'F-H': -0.3970074367194343, + 'F-O': 0.7429537205312434, + 'H-H': -0.7153824850415809, + 'H-N': -1.152866055140897, + 'H-O': -0.870968447426346, + 'H-S': 3.418937770591774, + 'N#N': 1.0576916510910601, + 'N-N': 2.70315198694763, + 'N-O': 1.2228818144648368, + 'N=N': 1.9934757883594856, + 'N=O': -0.3382281349604258, + 'O-O': -2.3301471848926423, + 'O-S': 1.723838873953347, + 'O=O': 0.22740779149060955, + 'O=S': 0.895208146126704, + 'S-S': 16.62982479071355 + }, + + "LevelOfTheory(method='cbsqb3g16',software='gaussian')": { + 'Br-Br': 0.525883778980206, + 'Br-C': 2.638552554590472, + 'Br-Cl': 0.5555459684442545, + 'Br-F': 1.0577806615958423, + 'Br-H': 0.5493070458883729, + 'Br-O': 1.6927559015663238, + 'C#C': 3.914636129494165, + 'C#N': 3.180986967310979, + 'C#O': 3.4849009442539725, + 'C-C': 1.4532263142550201, + 'C-Cl': 1.7363745107684847, + 'C-F': 1.5771494675188102, + 'C-H': -0.26250734581971885, + 'C-N': 1.6578228294353539, + 'C-O': 1.5221160224481487, + 'C-S': 4.326036476650192, + 'C=C': 2.947714553708634, + 'C=N': 1.6743795524603575, + 'C=O': 2.2720491378501624, + 'C=S': 8.732009395751048, + 'Cl-Cl': 0.30467366739378815, + 'Cl-F': -0.813311458405142, + 'Cl-H': -0.5436639861520831, + 'Cl-N': 0.583565124256181, + 'Cl-O': 0.03599864337636234, + 'Cl-S': 1.9304071996571865, + 'F-F': 0.20697651431074585, + 'F-H': -0.4120762554223063, + 'F-O': 0.0663933149967975, + 'F-S': 0.37239071783058836, + 'H-H': -0.8236493535606274, + 'H-N': -1.0727925882334208, + 'H-O': -0.884877403519127, + 'H-S': 3.3872795031703973, + 'N#N': 1.0429981311169882, + 'N-N': 2.5069158400706426, + 'N-O': 1.401493868358024, + 'N=N': 2.056758890445036, + 'N=O': 0.8272273683236763, + 'O-O': 0.3399410885640951, + 'O-S': 1.7898995006250438, + 'O=O': -0.678171018204778, + 'O=S': 0.9132264004511824, + 'S-S': 7.471334376647817, + 'S=S': 11.35129513240913 + }, + + "CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',)))": { + 'Br-Br': -0.2870880330716341, + 'Br-C': -0.4478244666388548, + 'Br-Cl': 0.01837965082522075, + 'Br-H': 1.6780662633351326, + 'Br-O': -1.301571848215788, + 'C#C': -5.633874730579925, + 'C#N': -2.350388264540849, + 'C#O': -2.335340001589028, + 'C-C': -2.0453036348643705, + 'C-Cl': -0.7937283757778072, + 'C-H': 0.060425951533927366, + 'C-N': -1.651911129849335, + 'C-O': -1.796575976909021, + 'C-S': -2.0064816208335787, + 'C=C': -4.027654792752827, + 'C=N': -2.468988776355673, + 'C=O': -2.7113274393461415, + 'C=S': -3.4249096030317427, + 'Cl-Cl': 0.23762115749830404, + 'Cl-H': 0.9576358955354785, + 'Cl-N': -0.5462426893162307, + 'Cl-O': -0.5947482611382665, + 'Cl-S': -1.9524146070719532, + 'H-H': 2.1991874131397684, + 'H-N': -0.10477615687090823, + 'H-O': -0.4804520793569034, + 'H-S': 0.8890697618555344, + 'N#N': 1.7172710606758559, + 'N-N': -0.23525051157489782, + 'N-O': -2.3357975143561958, + 'N=N': -0.3724056990519406, + 'N=O': -1.012867200400173, + 'O-O': -1.9265283393618704, + 'O-S': -3.290481766296215, + 'O=O': -6.1544835261552135, + 'O=S': -3.712702079003568, + 'S-S': -2.4197555320429056, + 'S=S': -4.631694904246286 + }, + + "LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem')": { + 'Br-Br': 0.12883478274287885, + 'Br-C': -0.150030250962165, + 'Br-Cl': 0.12285796401693849, + 'Br-H': 0.6540969617674097, + 'Br-O': -1.1582528732790545, + 'C#C': -4.748712039948744, + 'C#N': -2.0665880339508202, + 'C#O': -2.057520673483758, + 'C-C': -0.6725999001509286, + 'C-Cl': -0.06527363707880929, + 'C-H': 0.05562827091211855, + 'C-N': 0.4440243026501112, + 'C-O': -0.27952034032707135, + 'C-S': -0.4037485090125749, + 'C=C': -2.050572602612211, + 'C=N': -0.7651823847170863, + 'C=O': -0.9589155446625549, + 'C=S': -1.7560291368147039, + 'Cl-Cl': 0.37369510583772764, + 'Cl-H': -0.12256884341346819, + 'Cl-N': 0.8993489069647221, + 'Cl-O': -0.06451520407346098, + 'Cl-S': 0.21961266720279804, + 'H-H': 0.3322563608529926, + 'H-N': 0.5384834163563573, + 'H-O': -0.30250996255851864, + 'H-S': 1.2990380895838174, + 'N#N': 0.6398826224795257, + 'N-N': 2.2893826067208063, + 'N-O': 1.1647309212826926, + 'N=N': 1.158973366276253, + 'N=O': -2.003462090716991, + 'O-O': -0.36083119662182433, + 'O-S': -1.0586430830495528, + 'O=O': -9.787297094731814, + 'O=S': -2.0867984872066594, + 'S-S': 0.11403843016877874, + 'S=S': -4.248907677734486 + }, + + "CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',)))": { + 'C#C': -0.9952393577480061, + 'C#N': -0.21670408478225422, + 'C#O': 0.08584143921783394, + 'C-C': -0.06383852159915943, + 'C-Cl': 0.1811303534132533, + 'C-F': 0.4689290057963229, + 'C-H': -0.05769272935605165, + 'C-N': 0.11187111971803186, + 'C-O': -0.1950053472722554, + 'C-S': -0.22423573364290136, + 'C=C': -0.434739278594919, + 'C=N': -0.6069121063625295, + 'C=O': -0.5819720516967676, + 'C=S': -1.6777875548451746, + 'Cl-Cl': 0.2602805433930088, + 'Cl-F': 1.1977077936265417, + 'Cl-H': 0.14080025124600937, + 'Cl-N': -0.03565133829176556, + 'Cl-O': -0.31876250793438815, + 'Cl-S': -0.08250391784877557, + 'F-F': -0.7052874467288989, + 'F-H': 0.5088069611601611, + 'F-O': -1.1715289986733404, + 'F-S': 0.8409641852483484, + 'H-H': -0.5090509328796105, + 'H-N': -0.1830816795252867, + 'H-O': 0.056316828775832536, + 'H-S': 0.5259974694588669, + 'N#N': 0.29959908061441387, + 'N-N': 0.8300450116878976, + 'N-O': -0.37333841475485446, + 'N=N': 0.28369958177637694, + 'N=O': -2.14757940107408, + 'O-O': -1.6076480204170003, + 'O-S': -0.6840233114920843, + 'O=O': -5.056631239388305, + 'O=S': 0.031913927897726, + 'S-S': -0.5254496256224851, + 'S=S': -2.7452116139981637 + }, + + "CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',)))": { + 'C#C': -1.8809858243575, + 'C#N': -0.8815633180197873, + 'C#O': -0.6289055371994579, + 'C-C': -0.6313184180355716, + 'C-Cl': 0.20506551750787366, + 'C-F': -0.08442970874883365, + 'C-H': -0.06879513047270383, + 'C-N': -0.5586789938167999, + 'C-O': -1.0204079798619372, + 'C-S': -0.34294495991280005, + 'C=C': -1.1840521668409254, + 'C=N': -1.1503663619494995, + 'C=O': -1.6126462042362875, + 'C=S': -1.8150097366144733, + 'Cl-Cl': 0.25067042064305295, + 'Cl-F': 0.9343985981312972, + 'Cl-H': 0.2745155200047158, + 'Cl-N': -0.07166700318347963, + 'Cl-O': -0.5118116587256177, + 'Cl-S': 0.422147961624741, + 'F-F': -0.6912144548070561, + 'F-H': 0.42743853854365454, + 'F-O': -1.7056068509234503, + 'F-S': 0.7659902001989186, + 'H-H': 0.0202473635657149, + 'H-N': -0.2744958158744846, + 'H-O': -0.1639175312572552, + 'H-S': 0.645720684834329, + 'N#N': 0.8055842721640124, + 'N-N': 0.1799746493068582, + 'N-O': -1.3820408316063708, + 'N=N': -0.08473563935713535, + 'N=O': -2.256018202142908, + 'O-O': -2.331592864330181, + 'O-S': -1.026842195765298, + 'O=O': -4.754221564294066, + 'O=S': 0.10775770960222222, + 'S-S': -0.5992483105093566, + 'S=S': -2.2823274317290143 + }, + + "LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian')": { + 'Br-Br': 0.5185156767091978, + 'Br-C': -0.9577504278588156, + 'Br-Cl': 0.775822683599642, + 'Br-H': 0.4572616416556361, + 'Br-O': 0.2043742691865884, + 'C#C': -5.38720460824316, + 'C#N': -1.4697566930299064, + 'C#O': -8.37401091882317, + 'C-C': -2.7695071290444933, + 'C-Cl': -0.9774345169996838, + 'C-H': 0.05806248235595328, + 'C-N': -0.7840938182617309, + 'C-O': -2.2116962927406383, + 'C-S': -2.4737081990029157, + 'C=C': -2.443173148719635, + 'C=N': -0.8239045314834288, + 'C=O': -2.2192234101953763, + 'C=S': -2.0285045935931953, + 'Cl-Cl': 1.0785419856630345, + 'Cl-H': 0.04915737799971254, + 'Cl-N': 3.7499799567518544, + 'Cl-O': 0.763405809596614, + 'Cl-S': 0.27732415760384654, + 'H-H': 1.909833906261407, + 'H-N': 0.976608941059378, + 'H-O': -1.567801028736581, + 'H-S': 0.5700725801878385, + 'N#N': -1.9800094030561088, + 'N-N': 3.2062861973173673, + 'N-O': 1.3853348209888028, + 'N=N': 3.7974680237792295, + 'N=O': -0.33242521937722463, + 'O-O': 0.3248931710140498, + 'O-S': -3.2896810976569797, + 'O=O': -8.92878449794968, + 'O=S': -4.456237634540539, + 'S-S': -0.5198234606383603, + 'S=S': -3.7746270990364343 + }, + + "CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',)))": { + 'C#C': -1.756875490417629, + 'C#N': -0.7910748130090758, + 'C#O': -0.3561622578251047, + 'C-C': -0.532777968807306, + 'C-Cl': 0.3839557624854567, + 'C-F': 0.06047319228098636, + 'C-H': -0.08913044484855878, + 'C-N': -0.4925240800863085, + 'C-O': -0.910834642190212, + 'C-S': 0.03792163671788884, + 'C=C': -1.0436942758183232, + 'C=N': -1.144498230892254, + 'C=O': -1.290098834270545, + 'C=S': -0.8152840616847224, + 'Cl-Cl': 0.1305534856935172, + 'Cl-F': 0.6000247256961817, + 'Cl-H': 0.48616831967622787, + 'Cl-N': -0.04998410524204344, + 'Cl-O': -0.4229320348083118, + 'Cl-S': 1.09797306578115, + 'F-F': -0.7495565788415806, + 'F-H': 0.5277056723384845, + 'F-O': -1.3253990742158896, + 'F-S': 0.6675443759031244, + 'H-H': -0.010066131029286067, + 'H-N': -0.38410161078823923, + 'H-O': -0.24242289671270353, + 'H-S': 1.0398027744830538, + 'N#N': 0.8345805799170924, + 'N-N': 0.31355605986304547, + 'N-O': -1.194149176390521, + 'N=N': -0.045645561818263396, + 'N=O': -2.01290308953839, + 'O-O': -2.13543778284453, + 'O-S': -0.8420123742257197, + 'O=O': -4.428877728186617, + 'O=S': 0.10454618546073133, + 'S-S': 0.2680328516552689, + 'S=S': -1.0258630305973666 + }, + + "CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',)))": { + 'C#C': -1.0417389384809002, + 'C#N': -0.18997811213150434, + 'C#O': 0.11597961664107714, + 'C-C': -0.0874428175410642, + 'C-Cl': 0.35756758240886416, + 'C-F': 0.6205829581209822, + 'C-H': -0.07483538208032497, + 'C-N': 0.10483919847165243, + 'C-O': -0.22297787183511178, + 'C-S': 0.1404832465782864, + 'C=C': -0.45913593181331386, + 'C=N': -0.6215972359059202, + 'C=O': -0.6263159879358061, + 'C=S': -0.8114169321909457, + 'Cl-Cl': 0.09583452431516075, + 'Cl-F': 0.3664507611788004, + 'Cl-H': 0.37287630516855685, + 'Cl-N': 0.14385756310153153, + 'Cl-O': -0.44981597674284113, + 'Cl-S': 0.38460170657528187, + 'F-F': -0.4981836231875576, + 'F-H': 0.11758523789195863, + 'F-O': -1.0986502231981488, + 'F-S': 0.9647209073295073, + 'H-H': -0.47236174775511974, + 'H-N': -0.22649067211716103, + 'H-O': -0.07562933770900222, + 'H-S': 0.9073212171759294, + 'N#N': 0.40151149779116896, + 'N-N': 0.850874207833184, + 'N-O': -0.42947725200427334, + 'N=N': 0.37600825315112596, + 'N=O': -1.9562351875057598, + 'O-O': -1.500224679745408, + 'O-S': -0.6174870980141091, + 'O=O': -4.494140521331516, + 'O=S': -0.17591534884630283, + 'S-S': 0.20052268818794297, + 'S=S': -1.8902601269101473 + }, + + "CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',)))": { + 'Br-Br': -0.3547689067627191, + 'Br-C': -0.4543904814746382, + 'Br-Cl': -0.07302627413413987, + 'Br-H': 1.6975460370847149, + 'Br-O': -1.471102822838629, + 'C#C': -5.831729359702083, + 'C#N': -2.51406808426462, + 'C#O': -2.4114089646190457, + 'C-C': -2.0760003450257245, + 'C-Cl': -0.7893313438167636, + 'C-H': 0.053567940484746474, + 'C-N': -1.6157150573369121, + 'C-O': -1.7139336189171057, + 'C-S': -2.059268815084767, + 'C=C': -4.09124969861493, + 'C=N': -2.4906100662038826, + 'C=O': -2.683456260373795, + 'C=S': -3.5199473387282176, + 'Cl-Cl': 0.14513940970876957, + 'Cl-H': 0.9949309780326345, + 'Cl-N': -0.5989447726914174, + 'Cl-O': -0.5728849630186141, + 'Cl-S': -1.7110599110994906, + 'H-H': 2.2420633723751804, + 'H-N': -0.12763553876237166, + 'H-O': -0.46993285948595703, + 'H-S': 0.9155385392761627, + 'N#N': 1.472143327988522, + 'N-N': -0.11387528606939841, + 'N-O': -2.1250551224160255, + 'N=N': -0.4474833988114753, + 'N=O': -1.0714043137383475, + 'O-O': -1.7136048475662717, + 'O-S': -3.123924956844675, + 'O=O': -5.963363797942465, + 'O=S': -3.752895679048051, + 'S-S': -2.466234634483199, + 'S=S': -4.907887651788898 + }, + + "LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian')": { + 'Br-Br': 0.016045619067636352, + 'Br-C': -1.0401173711203133, + 'Br-Cl': 0.2983927031966531, + 'Br-H': 0.9415811759953474, + 'Br-O': -1.5611232414179237, + 'C#C': -7.22638483094488, + 'C#N': -3.025697788832491, + 'C#O': -7.031708654318713, + 'C-C': -1.2939356753685136, + 'C-Cl': -0.9496033384719503, + 'C-H': 0.18748207622260252, + 'C-N': 0.33806423908535604, + 'C-O': -1.4847965500532676, + 'C-S': -1.680227500725586, + 'C=C': -3.2447299874715707, + 'C=N': -0.935406901068859, + 'C=O': -2.3043966309101966, + 'C=S': -3.4749183307650258, + 'Cl-Cl': 0.39648213676177524, + 'Cl-H': 0.10677101518796661, + 'Cl-N': 0.953874070689174, + 'Cl-O': -1.3793439739818782, + 'Cl-S': -0.5348211607370006, + 'H-H': 0.22480639824807758, + 'H-N': 1.038629931847478, + 'H-O': -1.0042110205565615, + 'H-S': 0.9630019170637759, + 'N#N': -0.780153706091782, + 'N-N': 3.62665588475469, + 'N-O': 0.7831718131424773, + 'N=N': 2.6853663579609024, + 'N=O': -0.849094503813265, + 'O-O': -1.5235846478681454, + 'O-S': -3.2453957184035045, + 'O=O': -9.953519761276839, + 'O=S': -3.4945349305218114, + 'S-S': -1.3155402429488239, + 'S=S': -5.848810185696702, }, "CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro'))": { - 'C#C': -0.7940736288861328, - 'C#N': -0.2736082180869344, - 'C#O': 1.215648303725274, - 'C-C': -0.006153161261658441, - 'C-Cl': 0.7595723077901367, - 'C-F': 0.4815204101380463, - 'C-H': 0.010156098370800108, - 'C-N': 0.10438905540134882, - 'C-O': 0.09987252247930076, - 'C-S': 0.4090396417072708, - 'C=C': -0.32837634513571645, - 'C=N': -0.6872690836499937, - 'C=O': -0.011879042720396643, - 'C=S': -0.45740929709171363, - 'Cl-Cl': -0.014451326911147977, - 'Cl-F': 0.6479093120532244, - 'Cl-H': 0.37650914650193457, - 'Cl-N': 0.5872703379266317, - 'Cl-O': 0.5095510277409292, - 'Cl-S': 0.646585596795355, - 'F-F': -0.7037812030852666, - 'F-H': 0.13879622147405257, - 'F-O': -0.5823379151756342, - 'F-S': 0.9474443582208304, - 'H-H': -0.00879296155638677, - 'H-N': -0.3973581320058072, - 'H-O': -0.05082328074118156, - 'H-S': 0.9006352849672502, - 'N#N': 0.6426432154389473, - 'N-N': 1.0261474051290596, - 'N-O': -0.03642922490749102, - 'N=N': 0.1708502331465831, - 'N=O': -0.8042125954300557, - 'O-O': -0.7325577965540944, - 'O-S': -0.18825122982916948, - 'O=O': -2.7021030234346695, - 'O=S': 0.9232025676598207, - 'S-S': 0.14102013117456597, - 'S=S': -0.9855656265939845 + 'C#C': -0.6052322399541471, + 'C#N': -0.15387478974073196, + 'C#O': 1.3495267208804052, + 'C-C': 0.0536069722196344, + 'C-Cl': 0.8003585331756565, + 'C-F': 0.6450072319405792, + 'C-H': 0.009207395529492197, + 'C-N': 0.14113561229529775, + 'C-O': 0.13445986952984515, + 'C-S': 0.4617578885921628, + 'C=C': -0.20352961181824927, + 'C=N': -0.6143240157297127, + 'C=O': 0.09617928664596621, + 'C=S': -0.3816560177733447, + 'Cl-Cl': -0.00253352582685919, + 'Cl-F': 0.7823482937445014, + 'Cl-H': 0.34453790060322476, + 'Cl-Li': -1.8329420878329543, + 'Cl-N': 0.6037290966552381, + 'Cl-O': 0.5265973718675435, + 'Cl-S': 0.6695356031601962, + 'F-F': -0.44673024235798603, + 'F-H': 0.2305208370518841, + 'F-Li': -0.5165640576012862, + 'F-O': -0.44179380938801077, + 'F-S': 1.0855497641398035, + 'H-H': -0.081263220359609, + 'H-Li': 0.6502401162885221, + 'H-N': -0.42298050745494764, + 'H-O': -0.07782240463411677, + 'H-S': 0.8608674008433789, + 'Li-O': 1.6785386020011377, + 'N#N': 0.6821543632646103, + 'N-N': 1.0468810523760115, + 'N-O': -0.01604914203827325, + 'N=N': 0.20059924756816266, + 'N=O': -0.7728086334241352, + 'O-O': -0.713524957040516, + 'O-S': -0.16565416773509592, + 'O=O': -2.6741735681028196, + 'O=S': 0.9395438684125166, + 'S-S': 0.162448613434227, + 'S=S': -0.9512223213246404, }, - "LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem')": { - 'Br-Br': 3.3184897418778894, - 'Br-C': -0.6447457118766096, - 'Br-Cl': 2.5458979359916487, - 'Br-F': 3.9321266497717513, - 'Br-H': 3.1450731163630294, - 'Br-O': -7.328960869354291, - 'C#C': -19.75782127331025, - 'C#N': -7.499027151749764, - 'C#O': -18.475225675145023, - 'C-C': -6.498460645920902, - 'C-Cl': -1.9238440096546874, - 'C-F': -1.9747353079897023, - 'C-H': 0.01729290032079855, - 'C-N': -1.7433898062480928, - 'C-O': -3.8525377364775215, - 'C-S': -5.419539134610862, - 'C=C': -12.998063133432941, - 'C=N': -5.027572638791928, - 'C=O': -6.801076987753849, - 'C=S': -5.654222632762431, - 'Cl-Cl': 1.3452682321784095, - 'Cl-F': 3.491738723755338, - 'Cl-H': 0.8075310212109841, - 'Cl-N': 11.423744786147633, - 'Cl-O': 5.488334623555848, - 'Cl-S': -3.0170592756249057, - 'F-F': 5.002957678305598, - 'F-H': -8.586384858108858, - 'F-O': 4.485916714230829, - 'F-S': -4.159578702518104, - 'H-H': 8.526122583518188, - 'H-N': 1.2169107867656828, - 'H-O': -3.8567427899343043, - 'H-S': 1.8235600781274208, - 'N#N': 2.7964223466789293, - 'N-N': 5.170147621733188, - 'N-O': 3.5592924696925587, - 'N=N': 8.731292427600357, - 'N=O': 5.09080676349987, - 'O-O': 2.565372397566582, - 'O-S': -8.578422244244877, - 'O=O': 1.3114212140745158, - 'O=S': -14.229024507889747, - 'S-S': -4.258008825508542, - 'S=S': -3.631460853989999 + "LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem')": { + 'Br-Br': 0.1958610046250353, + 'Br-C': 0.08342615830647254, + 'Br-Cl': 0.15262164580006665, + 'Br-F': 1.554766957397149, + 'Br-H': 0.5081557501289318, + 'Br-O': -1.2236043316175111, + 'C#C': -2.6349164523184414, + 'C#N': -1.1906643794269727, + 'C#O': -1.2169066048908732, + 'C-C': -0.05280224931801543, + 'C-Cl': 0.09412550983382971, + 'C-F': 1.657136384442864, + 'C-H': -0.01586761480957165, + 'C-N': 0.8464785445254364, + 'C-O': -0.022295634798634844, + 'C-S': -0.1201537369814494, + 'C=C': -0.8020718163585956, + 'C=N': -0.23249839836435446, + 'C=O': -0.6923581569910078, + 'C=S': -1.4039224541066722, + 'Cl-Cl': 0.24706245542077263, + 'Cl-F': 1.5870013888348105, + 'Cl-H': -0.061538610443722774, + 'Cl-N': 0.9215949633998766, + 'Cl-O': -0.10690598725501184, + 'Cl-S': -0.26928317951073, + 'F-F': 0.7076947926501269, + 'F-H': -0.7608076549745562, + 'F-O': 0.6414896651183406, + 'F-S': 1.0255233686038518, + 'H-H': -0.4548842455328711, + 'H-N': 0.32770189779757325, + 'H-O': -0.3482010477866195, + 'H-S': 1.0420963399199659, + 'N#N': 0.446870060585342, + 'N-N': 2.4305267415020237, + 'N-O': 1.0847843547592344, + 'N=N': 1.2304781903332842, + 'N=O': -2.379892376833476, + 'O-O': -0.8522025877305646, + 'O-S': -1.3007885702567272, + 'O=O': -9.628885866255034, + 'O=S': -2.1776302846961637, + 'S-S': 0.14292519243155768, + 'S=S': -3.3100912737119246, }, "LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem')": { - 'Br-Br': 2.849979178650586, - 'Br-C': 0.7381762723415655, - 'Br-Cl': 1.4764289266543953, - 'Br-F': 2.7336108440861704, - 'Br-H': 2.621866526877559, - 'Br-O': -2.5532834764130006, - 'C#C': -7.92496166307853, - 'C#N': -3.864663093893819, - 'C#O': -7.484067031104203, - 'C-C': -1.0817871087375186, - 'C-Cl': -0.5732704243120552, - 'C-F': 1.3719540592946495, - 'C-H': 0.07704003746021679, - 'C-N': 0.5919032459443995, - 'C-O': -1.2626115105817743, - 'C-S': -1.2805399168193157, - 'C=C': -3.890848609981227, - 'C=N': -1.5036825315665, - 'C=O': -2.9505302757552596, - 'C=S': -3.7136643912288623, - 'Cl-Cl': 0.136962629607007, - 'Cl-F': 1.043801519750975, - 'Cl-H': 0.3209061926667829, - 'Cl-N': 1.254243872961764, - 'Cl-O': -1.2050377287736824, - 'Cl-S': -0.353190509282856, - 'F-F': 1.2363169265407195, - 'F-H': -1.4703521420571022, - 'F-O': -0.008583994665357622, - 'F-S': 0.3093056813192921, - 'H-H': 0.16749830148486178, - 'H-N': 0.7806156486742294, - 'H-O': -1.2446586747155781, - 'H-S': 1.186472823080999, - 'N#N': -0.15105524935670453, - 'N-N': 3.437416216021716, - 'N-O': 1.4467328418363092, - 'N=N': 2.786466016509395, - 'N=O': -2.389849264267907, - 'O-O': -2.27124059610634, - 'O-S': -2.6554640707366945, - 'O=O': -9.840434624890442, - 'O=S': -3.470457647257026, - 'S-S': -1.3273180651577856, - 'S=S': -6.864453512935457 + 'Br-Br': 2.9096550001009387, + 'Br-C': 0.8592675618680481, + 'Br-Cl': 1.5245547247675681, + 'Br-F': 3.2753126511073614, + 'Br-H': 2.5103220886226527, + 'Br-Li': -0.24864220550449545, + 'Br-O': -2.4773827783798494, + 'C#C': -7.209816866513801, + 'C#N': -3.41586298496878, + 'C#O': -6.968883330091153, + 'C-C': -0.8614444056543851, + 'C-Cl': -0.4300580843039949, + 'C-F': 2.0073382869923986, + 'C-H': 0.06390034559469764, + 'C-N': 0.7211533088501223, + 'C-O': -1.127662006119026, + 'C-S': -1.1399340018264383, + 'C=C': -3.4156861132340812, + 'C=N': -1.2159947655771626, + 'C=O': -2.5907797037676747, + 'C=S': -3.4172075923548597, + 'Cl-Cl': 0.17317103692834623, + 'Cl-F': 1.5734240871261331, + 'Cl-H': 0.1978643145902481, + 'Cl-Li': -1.6804964132635547, + 'Cl-N': 1.2966633915434702, + 'Cl-O': -1.1545623719240512, + 'Cl-S': -0.30657093499876886, + 'F-F': 2.2594507091911638, + 'F-H': -1.098802512956567, + 'F-Li': -2.3520336052391286, + 'F-O': 0.5400384963164105, + 'F-S': 0.837384749922677, + 'H-H': -0.11140420252333533, + 'H-Li': 2.461514503984155, + 'H-N': 0.6751248289070925, + 'H-O': -1.351533263911874, + 'H-S': 1.064498746853017, + 'Li-O': -1.0621192338158574, + 'N#N': 0.0006168934286477442, + 'N-N': 3.4988148996339716, + 'N-O': 1.5083826373443872, + 'N=N': 2.8995898321093474, + 'N=O': -2.2759867428693505, + 'O-O': -2.209094717623766, + 'O-S': -2.60551578164064, + 'O=O': -9.731758580261866, + 'O=S': -3.4037402216090893, + 'S-S': -1.2638880218262833, + 'S=S': -6.7564087231007335 }, # 'S-H', 'C-S', 'C=S', 'S-S', 'O-S', 'O=S', 'O=S=O' taken from http://hdl.handle.net/1721.1/98155 (both for @@ -628,138 +1343,490 @@ # Melius-type bond additivity correction parameters mbac = { - "CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro'))": { + "LevelOfTheory(method='g4mp2',software='gaussian')": { 'atom_corr': { - 'C': -0.6004599146970828, - 'Cl': -0.21285368087888518, - 'F': 0.20136534958427602, - 'H': 0.1409606206795142, - 'N': 0.44677472396061857, - 'O': 0.7724579645053421, - 'S': -0.1294113249415446 + 'Br': 1.6795474164342425, + 'C': -4.721264177726187, + 'Cl': 2.2251106137514944, + 'F': 3.140480049444322, + 'H': 2.3368994162121344, + 'N': 1.5379267546833455, + 'O': 1.3444675346991646, + 'S': -4.999999999999999 }, 'bond_corr_length': { - 'C': 57.600230521006345, - 'Cl': 72.75494140267224, - 'F': 2.7637442704545506e-39, - 'H': 0.04568584404132764, - 'N': 7.988043181948807, - 'O': 1.1170405486633287e-25, - 'S': 337.25420543898184 + 'Br': 0.0419830329324976, + 'C': 281.8093261273623, + 'Cl': 11.022665457144216, + 'F': 79.26636943866832, + 'H': 1.0015414394192909e-28, + 'N': 67.41843251490016, + 'O': 49.98196827563946, + 'S': 277.5187626482565 }, 'bond_corr_neighbor': { - 'C': -0.02675767045779017, - 'Cl': -0.026157341196276294, - 'F': -0.09738287356772249, - 'H': 0.08331791884967885, - 'N': -0.031799354286893795, - 'O': -0.04321158886089615, - 'S': -0.07172725215109269 + 'Br': 0.0690297251907581, + 'C': -0.07371769879076032, + 'Cl': -0.0012950904153104224, + 'F': -0.6928930669874214, + 'H': 0.3572341144930994, + 'N': -0.07174419499469994, + 'O': -0.05553288598146243, + 'S': 0.08758123770827075 }, - 'mol_corr': 0.3057912044551125 + 'mol_corr': 1.8342316810641555 }, - "CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro'))": { + "LevelOfTheory(method='g4',software='gaussian')": { 'atom_corr': { - 'C': -0.5464261912627, - 'Cl': -0.3331232529849068, - 'F': 0.09684535337591452, - 'H': 0.3093277751661718, - 'N': 0.4773300729311916, - 'O': 0.6949720732175282, - 'S': -0.9142689727759676 + 'Br': 0.77328567273958, + 'C': -1.6463959002605126, + 'Cl': 1.1054429405450232, + 'F': 0.8778738490945861, + 'H': 1.3517790233264269, + 'N': 0.35889103807966427, + 'O': 1.6354511249333017, + 'S': -4.999999999999999 }, 'bond_corr_length': { - 'C': 64.67678783352589, - 'Cl': 6.316147607205602, - 'F': 2.9969902462203326e-14, - 'H': 1.8496519952345347e-16, - 'N': 9.624991083595463, - 'O': 1.0824291132601096e-15, - 'S': 735.661291892654 + 'Br': 8.990213112015066e-12, + 'C': 47.265474086990125, + 'Cl': 1.58805807944719e-31, + 'F': 12.632180661217571, + 'H': 8.277294198050878, + 'N': 61.41956996292669, + 'O': 3.580293577310458e-34, + 'S': 1.6728049880704847e-30 }, 'bond_corr_neighbor': { - 'C': -0.024587039354705877, - 'Cl': -0.03540309101545116, - 'F': -0.016933453385969043, - 'H': 0.046660614206200754, - 'N': -0.0053021340471547, - 'O': -0.01078514461511072, - 'S': -0.13988268641251655 + 'Br': -0.03759019129819833, + 'C': -0.021503811272422565, + 'Cl': -0.08783806817578503, + 'F': -0.043267363845327055, + 'H': -0.09223206113407346, + 'N': -0.11169545287569378, + 'O': -0.030217866163807883, + 'S': 0.010020655850364192 }, - 'mol_corr': 0.30287826305208276 + 'mol_corr': 0.9017231957745059 }, - "LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem')": { + "LevelOfTheory(method='cbs4m',software='gaussian')": { 'atom_corr': { - 'Br': -4.262780823587865, - 'C': 4.999999999999999, - 'Cl': -4.999999999999999, - 'F': -4.999999999999999, - 'H': -1.0450492093486716, - 'N': -4.999999999999999, - 'O': -4.999999999999999, + 'Br': -0.45936735986487687, + 'C': -4.999999999999999, + 'Cl': 0.35357661024032816, + 'F': 2.6240259614683694, + 'H': 1.44739960162005, + 'N': -1.6877820321211925, + 'O': 4.9999999999999964, 'S': -4.999999999999999 }, 'bond_corr_length': { - 'Br': 8692.219738590926, - 'C': 133.3489203999116, - 'Cl': 983.472669453573, - 'F': 98.4144446431002, - 'H': 0.9620481174299411, - 'N': 1.258833913444385e-27, - 'O': 356.54294878127047, - 'S': 4253.837243907855 + 'Br': 2.521052915615763e-14, + 'C': 164.7022562639509, + 'Cl': 5.534797767513232, + 'F': 2.699632842541142e-16, + 'H': 15.35937885979348, + 'N': 239.05669081332627, + 'O': 1.5620353997152334e-20, + 'S': 3.2076585021064306e-16 }, 'bond_corr_neighbor': { - 'Br': -0.637372927288811, - 'C': 0.07497384490455655, - 'Cl': 0.412600941322612, - 'F': 0.44818650615117767, - 'H': -0.9999999999999999, - 'N': -0.2675044921389425, - 'O': -0.16343725217730817, - 'S': 0.11474046296004109 + 'Br': -0.9999999999999999, + 'C': -0.15153131157662345, + 'Cl': -0.44236714628493246, + 'F': -0.3944282826506333, + 'H': 0.15437800650419004, + 'N': -0.524345452447451, + 'O': -0.2782302847005712, + 'S': -0.1957159754574828 }, - 'mol_corr': -3.096451394144581 + 'mol_corr': 1.84946622681147 }, - "LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem')": { + "LevelOfTheory(method='rocbsqb3',software='gaussian')": { 'atom_corr': { - 'Br': -4.236702026546933, - 'C': 0.2049164817767285, - 'Cl': -2.5370579912419085, - 'F': -4.390697891358869, - 'H': -2.062847444255194, - 'N': -4.999999999999999, - 'O': -2.485820286098204, - 'S': -2.3806435571125646 + 'Br': 0.03904036302423157, + 'C': -1.3801052332379025, + 'Cl': 2.42678566597755, + 'F': -0.1055749728840959, + 'H': 1.8886550116298348, + 'N': 1.4721207316882416, + 'O': 0.9571012501600816, + 'S': -4.999999999999999 }, 'bond_corr_length': { - 'Br': 2886.4449179333255, - 'C': 0.05644392159534064, - 'Cl': 257.3272543651555, - 'F': 136.75193570503143, - 'H': 1.0783080754563377, - 'N': 4.0393833100316303e-35, - 'O': 120.00409931223447, - 'S': 301.39625436311553 + 'Br': 6.4548107079360985e-31, + 'C': 8.551648007629591, + 'Cl': 2.6700375750356007e-28, + 'F': 6.1785242624262615, + 'H': 0.27319280179792965, + 'N': 5.063721741414111, + 'O': 228.4002136125473, + 'S': 176.21550490582194 }, 'bond_corr_neighbor': { - 'Br': 0.27904803369228603, - 'C': -0.09439333163743208, - 'Cl': 0.17830274429860773, - 'F': 0.14749707198083395, - 'H': -0.1790691880962216, - 'N': -0.3694958066667204, - 'O': -0.07383806558254727, - 'S': -0.13458257713999408 + 'Br': -0.26072964068001553, + 'C': 0.0013981279959048665, + 'Cl': -0.98895512854525, + 'F': 0.06585311430355327, + 'H': -0.012659727460053132, + 'N': -0.07257068897508039, + 'O': -0.21274805361406704, + 'S': -0.1675406902054009 }, - 'mol_corr': -3.782190737782739 + 'mol_corr': 1.664152034704295 }, -} + "LevelOfTheory(method='cbsqb3g16',software='gaussian')": { + 'atom_corr': { + 'Br': 0.5275236545716968, + 'C': -0.778349613698517, + 'Cl': 0.5095468987811098, + 'F': 0.08422969487212331, + 'H': 2.298632906029517, + 'N': 2.5156935450003015, + 'O': 1.4588176578099539, + 'S': -4.999999999999999 + }, + 'bond_corr_length': { + 'Br': 15.082475061792683, + 'C': 0.013914153770356787, + 'Cl': 721.5520544311005, + 'F': 116.78143487893, + 'H': 1.3056531331525259e-33, + 'N': 0.045530063175575966, + 'O': 66.0935121318476, + 'S': 269.1423737878212 + }, + 'bond_corr_neighbor': { + 'Br': -0.5622737658858206, + 'C': 0.004962705097018097, + 'Cl': -0.13542638546239308, + 'F': 0.11471485966686902, + 'H': -0.05944518020767458, + 'N': -0.07081786354408613, + 'O': -0.07595287199840974, + 'S': -0.048573809298618986 + }, + 'mol_corr': 2.242717518833283 + }, + + "CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',)))": { + 'atom_corr': { + 'Br': -1.150753507340495, + 'C': -0.8040011721434682, + 'Cl': -0.7786714015490848, + 'H': -0.1610651059581168, + 'N': -1.8658882153945768, + 'O': 0.3538423919890405, + 'S': -2.9020771837491823 + }, + 'bond_corr_length': { + 'Br': 1961.0976436215374, + 'C': 202.27005569815617, + 'Cl': 228.4560331625716, + 'H': 0.36610444730409564, + 'N': 53.182965731803016, + 'O': 24.595847582555724, + 'S': 2230.286563373731 + }, + 'bond_corr_neighbor': { + 'Br': -0.22693593653362212, + 'C': 0.011181659018191582, + 'Cl': 0.14404875714141083, + 'H': -0.12731233800275885, + 'N': 0.1825908685494787, + 'O': 0.12616949153596407, + 'S': 0.1161616289037561 + }, + 'mol_corr': -0.4487396083184329 + }, + + "LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem')": { + 'atom_corr': { + 'Br': -1.2994941498489196, + 'C': 1.485589630298389, + 'Cl': -0.885497073736691, + 'H': -1.277975959905759, + 'N': -1.3381571569260102, + 'O': -1.4810010154090956, + 'S': -0.9448929015832052 + }, + 'bond_corr_length': { + 'Br': 1840.421180262182, + 'C': 3.364621581449355, + 'Cl': 93.3859593172456, + 'H': 3.227837776164252, + 'N': 17.346752846534777, + 'O': 150.1005669526723, + 'S': 329.8957846521883 + }, + 'bond_corr_neighbor': { + 'Br': 0.14354691695386906, + 'C': -0.04852442504083006, + 'Cl': -0.007011907639231679, + 'H': 0.09120540077765624, + 'N': -0.19375527951006943, + 'O': -0.04698250213294315, + 'S': -0.09827674794826893 + }, + 'mol_corr': -0.8364492191467792 + }, + + "CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',)))": { + 'atom_corr': { + 'C': -1.416920566293708, + 'Cl': -0.4200559299675974, + 'F': -0.2993477558592458, + 'H': -0.600459687190157, + 'N': -0.7476120199894484, + 'O': 0.6801789919340411, + 'S': -0.9373017954157762 + }, + 'bond_corr_length': { + 'C': 77.50625137536059, + 'Cl': 63.531108990774214, + 'F': 7.612715257261074e-17, + 'H': 1.176870012661965, + 'N': 6.953591468748732, + 'O': 1.177890858065914e-17, + 'S': 700.8342186840581 + }, + 'bond_corr_neighbor': { + 'C': -0.0356621803391651, + 'Cl': -0.046233300650657234, + 'F': -0.026152571967311487, + 'H': 0.12578893100791433, + 'N': -0.002803669157031435, + 'O': -0.05988253241309233, + 'S': -0.1349775614811328 + }, + 'mol_corr': -0.5762389263082766 + }, + + "CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',)))": { + 'atom_corr': { + 'C': -0.13618588897638187, + 'Cl': -1.0202909242030385, + 'F': -1.310938248692034, + 'H': -0.8863475219299282, + 'N': -1.802329701164756, + 'O': -0.5939237246646104, + 'S': -0.21597431861839964 + }, + 'bond_corr_length': { + 'C': 1.1236131324991416, + 'Cl': 9.250484012840152, + 'F': 130.9730937067238, + 'H': 0.34412298658240625, + 'N': 10.580584596772654, + 'O': 97.32054526429285, + 'S': 8.963262765640016e-37 + }, + 'bond_corr_neighbor': { + 'C': 0.0010750106772896397, + 'Cl': -0.043617241563568034, + 'F': 0.10313508761471367, + 'H': 0.003313809586782813, + 'N': 0.07321134185228698, + 'O': 0.034284973076121925, + 'S': -0.1596291616167065 + }, + 'mol_corr': -1.2892400629268028 + }, + + "LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian')": { + 'atom_corr': { + 'Br': -2.871729911568782, + 'C': -1.3419167625995925, + 'Cl': -2.9651214556544656, + 'H': -3.114980999128395, + 'N': -4.924326298384489, + 'O': -4.999999999999999, + 'S': -3.3925874022291898 + }, + 'bond_corr_length': { + 'Br': 2631.9637073123527, + 'C': 63.738365607463365, + 'Cl': 581.2291799334001, + 'H': 19.208130319016973, + 'N': 23.89697799951957, + 'O': 260.0614872024786, + 'S': 792.781184185199 + }, + 'bond_corr_neighbor': { + 'Br': 0.22065107274594775, + 'C': 0.09705844364422887, + 'Cl': 0.3473967982906402, + 'H': 0.0061635645102511944, + 'N': -0.10776324055195008, + 'O': 0.1445617604626904, + 'S': 0.11500345710920869 + }, + 'mol_corr': -2.5980867963328214 + }, + + "CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',)))": { + 'atom_corr': { + 'C': -1.1303244112178317, + 'Cl': -0.6916868408502033, + 'F': -0.5472566236302432, + 'H': -0.5668743519282876, + 'N': -1.2943080692710867, + 'O': 0.3414764655701705, + 'S': -2.039105925103035 + }, + 'bond_corr_length': { + 'C': 63.448757861684975, + 'Cl': 3.4201559481603134e-21, + 'F': 1.4492621129066053e-25, + 'H': 0.032837915485316886, + 'N': 6.455481215190162, + 'O': 5.098389438242963e-29, + 'S': 703.5308421980434 + }, + 'bond_corr_neighbor': { + 'C': -0.013449553939336986, + 'Cl': -0.06782548501870386, + 'F': 0.05931201643106704, + 'H': 0.06513467634802346, + 'N': 0.05192633216797187, + 'O': 0.036407584364074555, + 'S': -0.1735290682409047 + }, + 'mol_corr': -1.034988562496322 + }, + + "CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',)))": { + 'atom_corr': { + 'C': -0.3821870761810326, + 'Cl': -0.5635119135371978, + 'F': -1.2161685479466757, + 'H': -0.5486956411113301, + 'N': -1.3844264459694926, + 'O': -0.42173634712354335, + 'S': -0.5977405924400462 + }, + 'bond_corr_length': { + 'C': 2.5499355433408896e-20, + 'Cl': 7.167682714394459, + 'F': 115.84884251044593, + 'H': 0.020872501855810188, + 'N': 7.80750691722819, + 'O': 80.83435781994227, + 'S': 10.317954375843414 + }, + 'bond_corr_neighbor': { + 'C': -0.01831237685033945, + 'Cl': -0.12201701986677872, + 'F': 0.02667428939998246, + 'H': 0.03065782957509031, + 'N': 0.004004157940874455, + 'O': -0.037794888079462276, + 'S': -0.13845488076414272 + }, + 'mol_corr': -0.9282505817816508 + }, + + "CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',)))": { + 'atom_corr': { + 'Br': -1.1208142416454387, + 'C': -0.759761984637026, + 'Cl': -0.7439329234009516, + 'H': -0.1328201787596902, + 'N': -1.7703648929488864, + 'O': 0.2718273230223588, + 'S': -2.680641023581836 + }, + 'bond_corr_length': { + 'Br': 2006.080088146316, + 'C': 200.59527224856626, + 'Cl': 192.1573909145208, + 'H': 0.11433624891972258, + 'N': 50.416479624122466, + 'O': 24.554651180154544, + 'S': 2002.4888301520427 + }, + 'bond_corr_neighbor': { + 'Br': -0.24521615999188243, + 'C': 0.0096556232345116, + 'Cl': 0.14278739102392546, + 'H': -0.09382231088482801, + 'N': 0.16647480979372034, + 'O': 0.11044912260118399, + 'S': 0.10757092771071239 + }, + 'mol_corr': -0.4710263534748382 + }, + + "LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian')": { + 'atom_corr': { + 'Br': -3.500404614452807, + 'C': 0.6043384108781988, + 'Cl': -2.2199867323856046, + 'H': -2.697298969939275, + 'N': -4.813583567105453, + 'O': -3.705141560518769, + 'S': -2.0470365288143086 + }, + 'bond_corr_length': { + 'Br': 3855.3219992167105, + 'C': 5.265929765122098, + 'Cl': 395.15445737554194, + 'H': 7.004552459950368, + 'N': 5.842909193095168, + 'O': 193.62341632004774, + 'S': 346.55692844813734 + }, + 'bond_corr_neighbor': { + 'Br': 0.7022794185349223, + 'C': -0.0675116935249027, + 'Cl': 0.2542743481491643, + 'H': 0.049067908864623394, + 'N': -0.24464250898424794, + 'O': 0.15899890845973066, + 'S': -0.02495699084856554 + }, + 'mol_corr': -3.045051588951062 + }, + + "LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem')": { + 'atom_corr': { + 'Br': -1.2684797610740068, + 'C': -0.4174257352393245, + 'Cl': -0.9661365064678925, + 'F': -2.7269618018691286, + 'H': -0.8200512641588867, + 'N': -1.9268795831605057, + 'O': -1.2065799989531332, + 'S': -1.4981603387204314 + }, + 'bond_corr_length': { + 'Br': 1080.374675861722, + 'C': 0.9866591151048302, + 'Cl': 14.168290439224558, + 'F': 53.677336144261815, + 'H': 0.10560986920930937, + 'N': 7.102031391504367, + 'O': 116.712690311844, + 'S': 282.9043317540571 + }, + 'bond_corr_neighbor': { + 'Br': 0.0646368151807638, + 'C': -0.04831303352995286, + 'Cl': 0.014147411281693778, + 'F': 0.05343762573411219, + 'H': 0.011152914014086364, + 'N': -0.23350242741116362, + 'O': -0.10294376619330678, + 'S': -0.07865422498372374 + }, + 'mol_corr': -1.4470179217148968 + }, +} # Frequency scale factors # Refer to https://comp.chem.umn.edu/freqscale/index.html for future updates of these factors @@ -783,6 +1850,7 @@ "LevelOfTheory(method='b3lyp',basis='6311g(d,p)')": 0.967, # [2] "LevelOfTheory(method='b3lyp',basis='6311+g(3df,2p)')": 0.967, # [2] "LevelOfTheory(method='b3lyp',basis='6311+g(3df,2pd)')": 0.970, # [2] + "LevelOfTheory(method='b3lyp-d3bj',basis='def2-tzvp')": 0.999, # [4] "LevelOfTheory(method='m062x',basis='631g(d,p)')": 0.952, # [2] "LevelOfTheory(method='m062x',basis='631+g(d,p)')": 0.979, # [3] "LevelOfTheory(method='m062x',basis='6311+g(d,p)')": 0.983, # [3] @@ -794,14 +1862,12 @@ "LevelOfTheory(method='m062x',basis='def2qzvp')": 0.983, # [3] "LevelOfTheory(method='m062x',basis='def2tzvpp')": 0.983, # [1] Table 3, [3] "LevelOfTheory(method='m08so',basis='mg3s*')": 0.995, # [1] Table 3, taken as 'M08-SO/MG3S' - "LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem')": 1.014, # [4] "LevelOfTheory(method='wb97xd',basis='augccpvtz',software='gaussian')": 0.988, # [3], taken as 'ωB97X-D/maug-cc-pVTZ' "LevelOfTheory(method='wb97xd',basis='6311++g(d,p)',software='gaussian')": 0.988, # [4] "LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian')": 0.988, # [4] "LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian')": 0.986, # [4] - "LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem')": 0.984, # [4] + "LevelOfTheory(method='wb97mv',basis='def2tzvp')": 1.001, # [4] "LevelOfTheory(method='wb97mv',basis='def2tzvpd')": 1.002, # [4] - "LevelOfTheory(method='b2plypd3',basis='def2tzvp')": 0.995, # [4] "LevelOfTheory(method='apfd',basis='def2tzvp')": 0.993, # [4] "LevelOfTheory(method='apfd',basis='def2tzvpp')": 0.992, # [4] "LevelOfTheory(method='mp2',basis='ccpvdz')": 0.953, # [2] @@ -825,4 +1891,9 @@ "LevelOfTheory(method='ccsd(t)f12',basis='augccpvdz')": 0.997, # [3], taken as 'CCSD(T)/cc-pVDZ' "LevelOfTheory(method='ccsd(t)f12',basis='augccpvtz')": 0.998, # [3], taken as CCSD(T)-F12a/cc-pVTZ-F12 "LevelOfTheory(method='ccsd(t)f12',basis='augccpvqz')": 0.998, # [3], taken as 'CCSD(T)-F12b/VQZF12//CCSD(T)-F12a/TZF' + "LevelOfTheory(method='cbs4m',software='gaussian')": 0.917 * 1.014, # [5], the 0.917 value is the ZPE scale factor of CBS-4M + "LevelOfTheory(method='g4',software='gaussian')": 0.985 * 1.014, # [5], the 0.985 value is the ZPE scale factor of G4 + "LevelOfTheory(method='g4mp2',software='gaussian')": 0.985 * 1.014, # [5], the 0.985 value is the ZPE scale factor of G4mp2 + "LevelOfTheory(method='rocbsqb3',software='gaussian')": 0.99 * 1.014, # [5], the 0.99 value is the ZPE scale factor of ROCBS-QB3"LevelOfTheory(method='rocbsqb3')": 0.99 * 1.014, # [5], the 0.99 value is the ZPE scale factor of ROCBS-QB3 + "LevelOfTheory(method='cbsqb3g16',software='gaussian')": 0.99 * 1.014, # [5], the 0.99 value is the ZPE scale factor of CBS-QB3 }