ReactionMechanismGenerator · cgrambow · May 15, 2020 · May 19, 2020
diff --git a/input/quantum_corrections/data.py b/input/quantum_corrections/data.py
@@ -343,6 +343,54 @@
 # Petersson-type bond additivity correction parameters
 pbac = {
 
+    'wb97m-v/def2-tzvpd': {
+        'Br-Br': 0.19762625828891967,
+        'Br-C': 0.0848386400220219,
+        'Br-Cl': 0.15433729143604502,
+        'Br-F': 1.5562751312414296,
+        'Br-H': 0.5091995853468934,
+        'Br-O': -1.2222718473448562,
+        'C#C': -2.6333517358716074,
+        'C#N': -1.1891707349599723,
+        'C#O': -1.215860105311311,
+        'C-C': -0.05226007028362786,
+        'C-Cl': 0.09558762500517512,
+        'C-F': 1.6582705817352583,
+        'C-H': -0.015230368552874076,
+        'C-N': 0.8471891686957208,
+        'C-O': -0.021693239598535263,
+        'C-S': -0.1191417160517281,
+        'C=C': -0.8011042710161546,
+        'C=N': -0.23206068618311051,
+        'C=O': -0.6910897382942571,
+        'C=S': -1.4020983578785324,
+        'Cl-Cl': 0.24868870678938254,
+        'Cl-F': 1.588407653706879,
+        'Cl-H': -0.06049517004874261,
+        'Cl-N': 0.922876676767388,
+        'Cl-O': -0.10542855871411205,
+        'Cl-S': -0.2674684833976406,
+        'F-F': 0.7089137973187486,
+        'F-H': -0.7597643701774928,
+        'F-O': 0.6427703938288966,
+        'F-S': 1.027058509357725,
+        'H-H': -0.4538409618167099,
+        'H-N': 0.3284220483694326,
+        'H-O': -0.3473580736328166,
+        'H-S': 1.0435063874922659,
+        'N#N': 0.4477834208000936,
+        'N-N': 2.431233241469952,
+        'N-O': 1.0857765391156249,
+        'N=N': 1.2311291314929316,
+        'N=O': -2.3786741687514894,
+        'O-O': -0.8512351871083382,
+        'O-S': -1.2993646540358808,
+        'O=O': -9.627829079842034,
+        'O=S': -2.1764234137928207,
+        'S-S': 0.14451549996128293,
+        'S=S': -3.3088544888800038
+    },
+
     # '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
     # 'CCSD(T)-F12/cc-pVDZ-F12' and 'CCSD(T)-F12/cc-pVTZ-F12')
     'ccsd(t)-f12/cc-pvdz-f12': {
@@ -417,7 +465,43 @@
 }
 
 # Melius-type bond additivity correction parameters
-mbac = {}
+mbac = {
+
+    'wb97m-v/def2-tzvpd': {
+        'atom_corr': {
+            'Br': -1.2695870372311282,
+            'C': -0.41831455346486784,
+            'Cl': -0.9668659220534257,
+            'F': -2.7275253044953924,
+            'H': -0.8200316348504882,
+            'N': -1.9269818500786031,
+            'O': -1.206744025788695,
+            'S': -1.4991185968271594
+        },
+        'bond_corr_length': {
+            'Br': 1081.1148037984142,
+            'C': 0.9858840552307961,
+            'Cl': 14.151444951344404,
+            'F': 53.6707084995797,
+            'H': 0.10487186564866918,
+            'N': 7.094834459077108,
+            'O': 116.68503544110494,
+            'S': 282.86847253847486
+        },
+        'bond_corr_neighbor': {
+            'Br': 0.06467391356190468,
+            'C': -0.04830920590148631,
+            'Cl': 0.014012578578980438,
+            'F': 0.05338662933262356,
+            'H': 0.011064347960176614,
+            'N': -0.23355411504189197,
+            'O': -0.10296348874624164,
+            'S': -0.07871595377971335
+        },
+        'mol_corr': -1.4468194601410471
+    },
+
+}
 
 
 # Frequency scale factors

diff --git a/input/reference_sets/main/(E)-Diazene.yml b/input/reference_sets/main/(E)-Diazene.yml
@@ -11,7 +11,7 @@ calculated_data:
       H298:
         class: ScalarQuantity
         units: kcal/mol
-        value: 44.86511081185379
+        value: 46.307184672496255
       class: ThermoData
     xyz_dict:
       coords:

diff --git a/input/reference_sets/main/(Methylamino)methyl.yml b/input/reference_sets/main/(Methylamino)methyl.yml
@@ -17,7 +17,7 @@ calculated_data:
       H298:
         class: ScalarQuantity
         units: kcal/mol
-        value: 33.53103021436058
+        value: 34.28777756562758
       class: ThermoData
     xyz_dict:
       coords:

diff --git a/input/reference_sets/main/(Methylthio)cyclopentane.yml b/input/reference_sets/main/(Methylthio)cyclopentane.yml
@@ -26,7 +26,7 @@ calculated_data:
       H298:
         class: ScalarQuantity
         units: kcal/mol
-        value: -18.093084900876473
+        value: -15.22042690642929
       class: ThermoData
     xyz_dict:
       coords:

diff --git a/input/reference_sets/main/(Methylthio)ethane.yml b/input/reference_sets/main/(Methylthio)ethane.yml
@@ -19,7 +19,7 @@ calculated_data:
       H298:
         class: ScalarQuantity
         units: kcal/mol
-        value: -16.350719228460022
+        value: -15.09076856491086
       class: ThermoData
     xyz_dict:
       coords:

diff --git a/input/reference_sets/main/(R)-(-)-2-Butanol.yml b/input/reference_sets/main/(R)-(-)-2-Butanol.yml
@@ -22,7 +22,7 @@ calculated_data:
       H298:
         class: ScalarQuantity
         units: kcal/mol
-        value: -69.79013618414393
+        value: -69.1265144959991
       class: ThermoData
     xyz_dict:
       coords:

diff --git a/input/reference_sets/main/(Z)-2-Pentene.yml b/input/reference_sets/main/(Z)-2-Pentene.yml
@@ -22,7 +22,7 @@ calculated_data:
       H298:
         class: ScalarQuantity
         units: kcal/mol
-        value: -5.8992898864015615
+        value: -4.697288519702275
       class: ThermoData
     xyz_dict:
       coords:

diff --git a/input/reference_sets/main/1-(Methylthio)butane.yml b/input/reference_sets/main/1-(Methylthio)butane.yml
@@ -25,7 +25,7 @@ calculated_data:
       H298:
         class: ScalarQuantity
         units: kcal/mol
-        value: -26.91150135861777
+        value: -25.168293004773336
       class: ThermoData
     xyz_dict:
       coords:

diff --git a/input/reference_sets/main/1-Butanethiol.yml b/input/reference_sets/main/1-Butanethiol.yml
@@ -22,7 +22,7 @@ calculated_data:
       H298:
         class: ScalarQuantity
         units: kcal/mol
-        value: -23.52459346257212
+        value: -22.024230398979377
       class: ThermoData
     xyz_dict:
       coords:

diff --git a/input/reference_sets/main/1-Butene.yml b/input/reference_sets/main/1-Butene.yml
@@ -19,7 +19,7 @@ calculated_data:
       H298:
         class: ScalarQuantity
         units: kcal/mol
-        value: 0.42028186083851365
+        value: 1.381006731909039
       class: ThermoData
     xyz_dict:
       coords:

diff --git a/input/reference_sets/main/1-Butyne.yml b/input/reference_sets/main/1-Butyne.yml
@@ -17,7 +17,7 @@ calculated_data:
       H298:
         class: ScalarQuantity
         units: kcal/mol
-        value: 40.69068159923125
+        value: 42.53404685497497
       class: ThermoData
     xyz_dict:
       coords:

diff --git a/input/reference_sets/main/1-Hydroxyethyl.yml b/input/reference_sets/main/1-Hydroxyethyl.yml
@@ -16,7 +16,7 @@ calculated_data:
       H298:
         class: ScalarQuantity
         units: kcal/mol
-        value: -13.919158390780552
+        value: -13.298765639835276
       class: ThermoData
     xyz_dict:
       coords:

diff --git a/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml b/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml
@@ -20,7 +20,7 @@ calculated_data:
       H298:
         class: ScalarQuantity
         units: kcal/mol
-        value: 20.87881789967341
+        value: 24.575922621910664
       class: ThermoData
     xyz_dict:
       coords:

diff --git a/input/reference_sets/main/1-Methylcyclopentene.yml b/input/reference_sets/main/1-Methylcyclopentene.yml
@@ -23,7 +23,7 @@ calculated_data:
       H298:
         class: ScalarQuantity
         units: kcal/mol
-        value: -1.6639616227047718
+        value: 0.6665244205153894
       class: ThermoData
     xyz_dict:
       coords:

diff --git a/input/reference_sets/main/1-Methylethenyl.yml b/input/reference_sets/main/1-Methylethenyl.yml
@@ -16,7 +16,7 @@ calculated_data:
       H298:
         class: ScalarQuantity
         units: kcal/mol
-        value: 60.27670381655186
+        value: 61.43390560365725
       class: ThermoData
     xyz_dict:
       coords:

diff --git a/input/reference_sets/main/1-Pentanethiol.yml b/input/reference_sets/main/1-Pentanethiol.yml
@@ -25,7 +25,7 @@ calculated_data:
       H298:
         class: ScalarQuantity
         units: kcal/mol
-        value: -28.75522352823887
+        value: -27.013280403674624
       class: ThermoData
     xyz_dict:
       coords:

diff --git a/input/reference_sets/main/1-Pentanol.yml b/input/reference_sets/main/1-Pentanol.yml
@@ -25,7 +25,7 @@ calculated_data:
       H298:
         class: ScalarQuantity
         units: kcal/mol
-        value: -70.7584187560545
+        value: -69.85186265836859
       class: ThermoData
     xyz_dict:
       coords:

diff --git a/input/reference_sets/main/1-Propanethiol.yml b/input/reference_sets/main/1-Propanethiol.yml
@@ -19,7 +19,7 @@ calculated_data:
       H298:
         class: ScalarQuantity
         units: kcal/mol
-        value: -18.35804619613472
+        value: -17.099289622273037
       class: ThermoData
     xyz_dict:
       coords:

diff --git a/input/reference_sets/main/1-Propanol.yml b/input/reference_sets/main/1-Propanol.yml
@@ -19,7 +19,7 @@ calculated_data:
       H298:
         class: ScalarQuantity
         units: kcal/mol
-        value: -60.417459348791844
+        value: -59.994052084042735
       class: ThermoData
     xyz_dict:
       coords:

diff --git a/input/reference_sets/main/1-Propenyl.yml b/input/reference_sets/main/1-Propenyl.yml
@@ -16,7 +16,7 @@ calculated_data:
       H298:
         class: ScalarQuantity
         units: kcal/mol
-        value: 64.31423080914136
+        value: 65.47159643329228
       class: ThermoData
     xyz_dict:
       coords:

diff --git a/input/reference_sets/main/1-Propynyl anion.yml b/input/reference_sets/main/1-Propynyl anion.yml
@@ -13,7 +13,7 @@ calculated_data:
       H298:
         class: ScalarQuantity
         units: kcal/mol
-        value: 63.36298973239797
+        value: 65.40540315940217
       class: ThermoData
     xyz_dict:
       coords:

diff --git a/input/reference_sets/main/1-Propynyl.yml b/input/reference_sets/main/1-Propynyl.yml
@@ -14,7 +14,7 @@ calculated_data:
       H298:
         class: ScalarQuantity
         units: kcal/mol
-        value: 126.50835641039272
+        value: 128.54848477376788
       class: ThermoData
     xyz_dict:
       coords:

diff --git a/input/reference_sets/main/11-Dichloroethane.yml b/input/reference_sets/main/11-Dichloroethane.yml
@@ -15,7 +15,7 @@ calculated_data:
       H298:
         class: ScalarQuantity
         units: kcal/mol
-        value: -33.30866606854011
+        value: -32.326000811672806
       class: ThermoData
     xyz_dict:
       coords:

diff --git a/input/reference_sets/main/11-Dichloroethene.yml b/input/reference_sets/main/11-Dichloroethene.yml
@@ -13,7 +13,7 @@ calculated_data:
       H298:
         class: ScalarQuantity
         units: kcal/mol
-        value: -0.21917134779950592
+        value: 1.6466024192192552
       class: ThermoData
     xyz_dict:
       coords:

diff --git a/input/reference_sets/main/11-Difluoroethane.yml b/input/reference_sets/main/11-Difluoroethane.yml
@@ -15,7 +15,7 @@ calculated_data:
       H298:
         class: ScalarQuantity
         units: kcal/mol
-        value: -120.92938634349356
+        value: -123.1050665880648
       class: ThermoData
     xyz_dict:
       coords:

diff --git a/input/reference_sets/main/11-Difluoroethene.yml b/input/reference_sets/main/11-Difluoroethene.yml
@@ -13,7 +13,7 @@ calculated_data:
       H298:
         class: ScalarQuantity
         units: kcal/mol
-        value: -85.2521091805181
+        value: -86.54473138659635
       class: ThermoData
     xyz_dict:
       coords:

diff --git a/input/reference_sets/main/11-Dimethoxyethane.yml b/input/reference_sets/main/11-Dimethoxyethane.yml
@@ -23,7 +23,7 @@ calculated_data:
       H298:
         class: ScalarQuantity
         units: kcal/mol
-        value: -92.91048861277474
+        value: -91.65914962508218
       class: ThermoData
     xyz_dict:
       coords:

diff --git a/input/reference_sets/main/111-Trichloroethane.yml b/input/reference_sets/main/111-Trichloroethane.yml
@@ -15,7 +15,7 @@ calculated_data:
       H298:
         class: ScalarQuantity
         units: kcal/mol
-        value: -36.134332966833774
+        value: -34.45916266410932
       class: ThermoData
     xyz_dict:
       coords:

diff --git a/input/reference_sets/main/12-Butadiene.yml b/input/reference_sets/main/12-Butadiene.yml
@@ -17,7 +17,7 @@ calculated_data:
       H298:
         class: ScalarQuantity
         units: kcal/mol
-        value: 37.960964012651814
+        value: 39.80352315959731
       class: ThermoData
     xyz_dict:
       coords:

diff --git a/input/reference_sets/main/12-Butanediamine.yml b/input/reference_sets/main/12-Butanediamine.yml
@@ -25,7 +25,7 @@ calculated_data:
       H298:
         class: ScalarQuantity
         units: kcal/mol
-        value: -21.049507033389965
+        value: -19.524727822064847
       class: ThermoData
     xyz_dict:
       coords:

diff --git a/input/reference_sets/main/12-Diaminopropane.yml b/input/reference_sets/main/12-Diaminopropane.yml
@@ -22,7 +22,7 @@ calculated_data:
       H298:
         class: ScalarQuantity
         units: kcal/mol
-        value: -16.630023115617977
+        value: -15.346606101856146
       class: ThermoData
     xyz_dict:
       coords:

diff --git a/input/reference_sets/main/12-Dichloroethane.yml b/input/reference_sets/main/12-Dichloroethane.yml
@@ -15,7 +15,7 @@ calculated_data:
       H298:
         class: ScalarQuantity
         units: kcal/mol
-        value: -33.31415520534253
+        value: -32.32988333172944
       class: ThermoData
     xyz_dict:
       coords:

diff --git a/input/reference_sets/main/12-Difluoroacetylene.yml b/input/reference_sets/main/12-Difluoroacetylene.yml
@@ -11,7 +11,7 @@ calculated_data:
       H298:
         class: ScalarQuantity
         units: kcal/mol
-        value: -0.6806578029721843
+        value: -1.0902127375294026
       class: ThermoData
     xyz_dict:
       coords:

diff --git a/input/reference_sets/main/12-Difluoroethane.yml b/input/reference_sets/main/12-Difluoroethane.yml
@@ -15,7 +15,7 @@ calculated_data:
       H298:
         class: ScalarQuantity
         units: kcal/mol
-        value: -107.91604009273034
+        value: -110.09058922877196
       class: ThermoData
     xyz_dict:
       coords: