Add B3LYP-D3BJ/def2-TZVP BACs

Author: Colin Grambow

input/quantum_corrections/data.py

@@ -418,6 +418,47 @@
 # Petersson-type bond additivity correction parameters
 pbac = {
 
+    "LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian')": {
+        'Br-Br': 0.5185156767091978,
+        'Br-C': -1.011158399723014,
+        'Br-Cl': 0.775822683599642,
+        'Br-H': 0.4572616416556361,
+        'Br-O': 0.20041407832572722,
+        'C#C': -7.36800633279079,
+        'C#N': -1.283518575908152,
+        'C#O': -8.37401091882317,
+        'C-C': -2.8518869314519075,
+        'C-Cl': -0.9347073182018046,
+        'C-H': 0.09231975161742362,
+        'C-N': -0.8471694985839139,
+        'C-O': -2.2646925255749046,
+        'C-S': -2.51354921435019,
+        'C=C': -2.4183357136221892,
+        'C=N': -0.8101322715074561,
+        'C=O': -2.2074088440509425,
+        'C=S': -1.9817412310870441,
+        'Cl-Cl': 1.0785419856630345,
+        'Cl-H': 0.04915737799971254,
+        'Cl-N': 3.7391052400922242,
+        'Cl-O': 0.7664002281821641,
+        'Cl-S': 0.2966382487552748,
+        'H-H': 1.909833906261407,
+        'H-N': 0.9912231870102375,
+        'H-O': -1.5598806470148585,
+        'H-S': 0.5732677080601958,
+        'N#N': -1.9873165260315382,
+        'N-N': 3.194442966671029,
+        'N-O': 1.3565871942851147,
+        'N=N': 3.785057614422905,
+        'N=O': -0.30717668936574993,
+        'O-O': 0.31194972439653823,
+        'O-S': -3.311415733227717,
+        'O=O': -8.915841051332169,
+        'O=S': -4.475551725691967,
+        'S-S': -0.5217304543485767,
+        'S=S': -3.755313007885006
+    },
+
     "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,
@@ -708,6 +749,37 @@
 # Melius-type bond additivity correction parameters
 mbac = {
 
+    "LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian')": {
+        'atom_corr': {
+            'Br': -2.3147692496025054,
+            'C': 0.7311834583819207,
+            'Cl': -2.9723501474267144,
+            'H': -4.999999862906851,
+            'N': -4.999999999999999,
+            'O': -4.999999999999999,
+            'S': -3.0471621506833557
+        },
+        'bond_corr_length': {
+            'Br': 2375.091224811208,
+            'C': 49.5975449999814,
+            'Cl': 792.9799494992336,
+            'H': 57.30263439212112,
+            'N': 59.86015466443285,
+            'O': 245.43436049509268,
+            'S': 879.1667796633974
+        },
+        'bond_corr_neighbor': {
+            'Br': 0.11944096506232317,
+            'C': 0.0328868320757176,
+            'Cl': 0.37804912666284707,
+            'H': 0.48058266888944884,
+            'N': -0.13664065891196056,
+            'O': 0.23359240977674633,
+            'S': 0.13835180816490755
+        },
+        'mol_corr': -1.9478654070935078
+    },
+
     "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,