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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
You are here: Home > Ions > Proton Affinity > Calculated Proton affinity OR Calculated > Energy > Ion > Calculated Proton affinity |
Name | Species | Species | Name | |
---|---|---|---|---|
Oxirene | C2H2O | → | CH3CO+ | acetyl cation |
Bonding changes |
---|
Bond type H-C changed by +1 Bond type C-O lost 2 Bond type C=C lost 1 Bond type C-C gained 1 Bond type C#O gained 1 |
composite | G2 | 1097 |
---|---|---|
G3 | 1099 | |
G3B3 | 1094 | |
G4 | 1092 | |
CBS-Q | 1093 |
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 1329 | 1200 | 1200 | 1168 | 1208 | 1211 | 1194 | 1218 | 1217 | 1222 | 1203 | 1224 | 1208 | 1207 | 1202 | 1202 | 1204 | 1201 | |
density functional | BLYP | 1275 | 1105 | 1105 | 1059 | 1082 | 1084 | 1050 | 1080 | 1078 | 1088 | 1083 | 1064 | |||||||
B1B95 | 1268 | 1177 | 1177 | 1140 | 1157 | 1170 | 1136 | 1162 | 1160 | 1165 | 1087 | 1149 | 1137 | 1140 | ||||||
B3LYP | 1276 | 1102 | 1102 | 1059 | 1086 | 1120 | 1085 | 1083 | 1091 | 1066 | 1140 | 1071 | 1066 | 1056 | 1060 | 1062 | ||||
B3LYPultrafine | 1083 | 1060 | ||||||||||||||||||
B3PW91 | 1277 | 1174 | 1174 | 1059 | 1081 | 1082 | 1059 | 1085 | 1082 | 1088 | 1087 | 1071 | ||||||||
mPW1PW91 | 1276 | 1174 | 1174 | 1136 | 1080 | 1159 | 1136 | 1085 | 1082 | 1166 | 1087 | 1149 | ||||||||
M06-2X | 1146 | 990 | ||||||||||||||||||
PBEPBE | 1197 | 1098 | 1098 | 1056 | 1074 | 1076 | 1046 | 1075 | 1072 | 1079 | 1077 | 1058 | ||||||||
PBE1PBE | 1003 | |||||||||||||||||||
HSEh1PBE | 1000 | 927 | 982 | 991 | ||||||||||||||||
TPSSh | 1008 | 911 | 1085 | 920 | ||||||||||||||||
wB97X-D | 1181 | 1164 | 1144 | 1166 | 1155 | 1074 | 1159 | 1151 | ||||||||||||
B97D3 | 1113 | 1095 | 1069 | 1094 | 1073 | 1078 | 1081 | 1070 | ||||||||||||
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 1414 | 1218 | 1218 | 1164 | 1087 | 1103 | 1151 | 1100 | 1110 | 1172 | 1091 | 1121 | 1154 | 1144 | 1074 | 1136 | |||
MP2=FULL | 1414 | 1218 | 1218 | 1164 | 1087 | 1181 | 1152 | 1101 | 1110 | 1180 | 1121 | 1157 | 1144 | 1138 | ||||||
MP3 | 1150 | |||||||||||||||||||
MP3=FULL | 1005 | 1002 | ||||||||||||||||||
MP4 | 1140 | 1095 | 1119 | |||||||||||||||||
B2PLYP | 945 | 1075 | ||||||||||||||||||
Configuration interaction | CID | 1195 | 1195 | 1149 | 1172 | 1187 | ||||||||||||||
CISD | 1197 | 1197 | 1151 | 1173 | 1189 | |||||||||||||||
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 1190 | 1190 | 1140 | 1162 | 1179 | 1154 | 1176 | 1188 | 1177 | 1122 | |||||||||
QCISD(T) | 1079 | 1116 | 1075 | 1071 | ||||||||||||||||
Coupled Cluster | CCD | 1186 | 1186 | 1136 | 1158 | 1175 | 1152 | 1173 | 1185 | 1174 | 1194 | 1155 | ||||||||
CCSD | 1159 | |||||||||||||||||||
CCSD(T) | 1151 | 1115 | 1150 | 1143 | ||||||||||||||||
CCSD(T)=FULL | 1153 | |||||||||||||||||||
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 1160 | 1202 | 1153 | 1195 | 1162 | 1162 | 1206 | ||
density functional | B3LYP | 1107 | 1066 | 1103 | 1060 | 1043 | 1044 | 1067 | ||
PBEPBE | 1053 | |||||||||
Moller Plesset perturbation | MP2 | 1147 | 1153 | 1140 | 1143 | 1152 | 1152 | 1150 |