III.D.11. |
Calculated Proton Affinity
Name | Species | Species | Name | |
---|---|---|---|---|
Bicyclo[1.1.0]butane-1-carbonitrile | C5H5N | → | C5H6N+ | Pyridinium |
Bonding changes |
---|
Bond type C-C lost 6 Bond type C#N lost 1 Bond type H-N gained 1 Bond type C:C gained 4 Bond type C:N gained 2 |
Proton Affinities in kJ/mol
composite | G4 | 1088 |
---|
Proton Affinities in kJ/mol
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 1340 | 1228 | 1228 | 1254 | 1166 | 1177 | 1171 | 1157 | 1167 | 1175 | 1167 | 1171 | 1171 | 1167 | 1169 | 1169 | |
density functional | LSDA | 1352 | 1198 | 1198 | 1212 | 1152 | 1160 | 1143 | 1132 | 1141 | 1161 | 1153 | 1144 | 1143 | ||||
BLYP | 1337 | 1204 | 1222 | 1168 | 1177 | 1157 | 1159 | 1178 | 1169 | 1160 | 1155 | |||||||
B1B95 | 1310 | 1176 | 1176 | 1194 | 1137 | 1110 | 1125 | 1116 | 1124 | 1139 | 1131 | 1138 | ||||||
B3LYP | 1343 | 1212 | 1212 | 1233 | 1171 | 1181 | 1165 | 1156 | 1165 | 1181 | 1163 | 1174 | 1167 | 1164 | 1164 | |||
B3LYPultrafine | 1171 | 1164 | ||||||||||||||||
B3PW91 | 1332 | 1201 | 1201 | 1223 | 1159 | 1168 | 1156 | 1146 | 1155 | 1169 | 1162 | 1159 | 1156 | |||||
mPW1PW91 | 1334 | 1208 | 1203 | 1225 | 1164 | 1173 | 1161 | 1151 | 1156 | 1169 | 1167 | 1159 | 1156 | |||||
M06-2X | 1181 | 1119 | ||||||||||||||||
PBEPBE | 1328 | 1187 | 1187 | 1206 | 1148 | 1157 | 1140 | 1133 | 1142 | 1158 | 1150 | 1144 | 1140 | |||||
PBEPBEultrafine | 1148 | |||||||||||||||||
PBE1PBE | 1152 | |||||||||||||||||
HSEh1PBE | 1199 | 1153 | 1150 | 1153 | ||||||||||||||
TPSSh | 1153 | 1150 | 1152 | |||||||||||||||
wB97X-D | 1210 | 1165 | 1162 | 1160 | 1159 | 1162 | 1163 | 1161 | ||||||||||
B97D3 | 1219 | 1177 | 1171 | 1173 | 1168 | 1171 | 1174 | 1171 | ||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 1287 | 1157 | 1157 | 1167 | 1120 | 1137 | 1102 | 1116 | 1128 | 1124 | |||||||
MP2=FULL | 1119 | 1101 | 1115 | |||||||||||||||
MP3 | 1148 | |||||||||||||||||
MP3=FULL | 1147 | 1155 | ||||||||||||||||
B2PLYP | 1153 | 1152 | ||||||||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 1186 | ||||||||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ |
Proton Affinities in kJ/mol
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 1244 | 1154 | 1243 | 1155 | 1252 | 1251 | 1169 | ||
density functional | B3LYP | 1222 | 1159 | 1222 | 1159 | 1232 | 1232 | 1165 | ||
PBEPBE | 1142 | |||||||||
Moller Plesset perturbation | MP2 | 1148 | 1098 | 1149 | 1105 | 1158 | 1157 | 1119 |