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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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semi-empirical | AM1 | 1298 |
---|---|---|
PM3 | 1182 | |
PM6 | 1227 | |
composite | G2 | 1457 |
G3 | 1457 | |
G3B3 | 1188 | |
CBS-Q | 1454 |
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 | 1627 | 1398 | 1398 | 1402 | 1457 | 1457 | 1450 | 1446 | 1446 | 1444 | 1450 | 1437 | 1436 | 1439 | 1430 | 1435 | 1439 | 1435 | |
ROHF | 1398 | 1398 | 1402 | 1457 | 1457 | 1450 | 1446 | 1446 | 1450 | 1437 | 1436 | 1439 | 1430 | 1435 | 1439 | |||||
density functional | LSDA | 1301 | 1144 | 1144 | 1155 | 1199 | 1199 | 1200 | 1205 | 1205 | 1201 | 1206 | 1191 | 1203 | 1194 | 1202 | ||||
BLYP | 1236 | 1094 | 1094 | 1103 | 1148 | 1148 | 1148 | 1155 | 1155 | 1152 | 1156 | 1141 | 1156 | |||||||
B1B95 | 1297 | 1113 | 1113 | 1126 | 1185 | 1185 | 1184 | 1183 | 1183 | 1184 | 1188 | 1179 | 1182 | 1178 | 1182 | |||||
B3LYP | 1287 | 1122 | 1122 | 1132 | 1188 | 1188 | 1189 | 1190 | 1190 | 1189 | 1194 | 1179 | 1192 | 1195 | 1182 | 1192 | 1195 | |||
B3LYPultrafine | 1188 | 1179 | 1192 | 1182 | 1191 | |||||||||||||||
B3PW91 | 1312 | 1125 | 1125 | 1139 | 1196 | 1196 | 1198 | 1201 | 1201 | 1198 | 1204 | 1190 | 1201 | |||||||
mPW1PW91 | 1329 | 1129 | 1129 | 1144 | 1207 | 1207 | 1211 | 1213 | 1213 | 1207 | 1216 | 1199 | 1212 | 1202 | 1212 | |||||
M06-2X | 1321 | 1136 | 1136 | 1065 | 1016 | 1016 | 1067 | 878 | 878 | 977 | 1182R | 901 | 1110 | 197 | 983 | 259 | ||||
PBEPBE | 1272 | 1107 | 1107 | 1119 | 1165 | 1165 | 1166 | 1171 | 1171 | 1168 | 1171 | 1160 | 1170 | 1161 | 1169 | |||||
PBEPBEultrafine | 1164 | 1159 | 1170 | 1161 | 1169 | |||||||||||||||
PBE1PBE | 1333 | 1128 | 1128 | 1144 | 1206 | 1206 | 1208 | 1211 | 1211 | 1207 | 1214 | 1199 | 1210 | 1201 | 1209 | |||||
HSEh1PBE | 1329 | 1368 | 1125 | 1144 | 1206 | 1206 | 1211 | 1211 | 1207 | 1213 | 1199 | 1390 | 1200 | 1209 | ||||||
TPSSh | 1210 | 1210 | 1209 | 1208 | ||||||||||||||||
wB97X-D | 1145 | 1220 | 1225 | 1226 | 1235 | 1225 | 1231 | 1230 | ||||||||||||
B97D3 | 1069 | 1144 | 1144 | 1151 | 1156 | 1152 | 1150 | 1150 | 1149R | |||||||||||
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 | 1212 | 1014 | 1014 | 426 | 1088 | 1088 | 1087 | 1020 | 1020 | 1050 | 1092 | 911 | 1054 | 1092 | 968 | 1056 | 1089 | ||
MP2=FULL | 1212 | 1014 | 1014 | 1024 | 1104 | 1104 | 1103 | 1029 | 1029 | 1076 | 1100 | 923 | 1113 | 1124 | 980 | 1136 | 1125 | |||
ROMP2 | 1248 | 952 | 952 | 993 | 1166 | 1166 | 1167 | 1127 | 1127 | 1139 | 1166 | 1082 | 1146 | 1094 | ||||||
MP3 | 1081 | |||||||||||||||||||
MP3=FULL | 1097 | 1103 | ||||||||||||||||||
MP4 | dnf | 672 | dnf | 748 | dnf | 707 | dnf | 746 | ||||||||||||
MP4=FULL | dnf | 775 | dnf | dnf | 916 | dnf | 978 | |||||||||||||
B2PLYP | 1433 | |||||||||||||||||||
B2PLYP=FULLultrafine | 1196R | 1198R | 1179R | 1178 | ||||||||||||||||
Configuration interaction | CID | 1013 | 1013 | 749 | 1176 | 1120 | ||||||||||||||
CISD | 633 | 633 | 822 | 1160 | 1111 | |||||||||||||||
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 | 987 | 987 | 1016 | 1164 | 1164 | 1167 | 1123 | 1123 | 1156 | 1157 | 1086 | 1158 | 1096 | 1158 | |||||
QCISD(T) | 1132 | 1122 | 1067 | 1120 | 1071 | 1118 | ||||||||||||||
Coupled Cluster | CCD | 1010 | 1010 | 1017 | 1118 | 1118 | 1121 | 1039 | 1039 | 1093 | 1124 | 878 | 1112 | 949 | 1114 | |||||
CCSD | 1161 | 1146 | 1070 | 1151 | 1175 | 1082 | 1151 | 1175 | ||||||||||||
CCSD=FULL | 1168 | 1154 | 1077 | 1188 | 1197 | 1090 | 1206 | 1199 | ||||||||||||
CCSD(T) | 1105 | 1092 | 1026 | 1092 | 1111 | 1037 | 1092 | 1110 | ||||||||||||
CCSD(T)=FULL | 1113 | 1098 | 1034 | 1128 | 1131 | 1045 | 1144 | 1132 | ||||||||||||
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 | 1343 | 1425 | 1337 | 1415 | 1360 | 1359 | 1441 | ||
density functional | B3LYP | 1061 | 1133 | 1059 | 1129 | 1092 | 1091 | 1194 | ||
PBEPBE | 1171 | |||||||||
Moller Plesset perturbation | MP2 | 986 | 863 | 1678 | 987 | 982 | 981 | 1076 |
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