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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 | 1037 |
|---|---|---|
| PM6 | 1090 | |
| composite | G2 | 1318 |
| G3 | 1318 | |
| G3B3 | 1123 | |
| G3MP2 | 1318R | |
| G4 | 1148 | |
| CBS-Q | 1309 | |
| molecular mechanics | DREIDING | 1244 |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 1085R | 1307R | 1083R | 1307R | 1104R | 1122R | 1347R | ||
| ROHF | 1379 | |||||||||
| density functional | BLYP | 1073R | ||||||||
| B1B95 | 969 | 1154 | 1201R | |||||||
| B3LYP | 948R | 1108R | 947R | 1113R | 956R | 967R | 1157R | |||
| B3LYPultrafine | 1157R | |||||||||
| B3PW91 | 1182R | |||||||||
| mPW1PW91 | 1201R | |||||||||
| M06-2X | 1228R | |||||||||
| PBEPBE | 1111R | |||||||||
| PBEPBEultrafine | 1111R | |||||||||
| PBE1PBE | 1202R | |||||||||
| HSEh1PBE | 1198R | |||||||||
| TPSSh | 1152R | |||||||||
| wB97X-D | 984R | 1176R | 984R | 1179R | 996R | 1024R | 1226R | |||
| B97D3 | 1100R | |||||||||
| Moller Plesset perturbation | MP2 | 1338R | 1086R | 1326R | 1091R | 1312R | 1290R | 1148R | ||
| MP2=FULL | 1151R | |||||||||
| ROMP2 | 1081 | |||||||||
| B2PLYP | 1130R | |||||||||
| B2PLYP=FULL | 1131R | |||||||||
| B2PLYP=FULLultrafine | 1131R | |||||||||
| Configuration interaction | CID | 1261 | ||||||||
| CISD | 1246 | |||||||||
| Quadratic configuration interaction | QCISD | 1189 | ||||||||
| QCISD(T) | 1145 | |||||||||
| QCISD(T)=FULL | 1150 | |||||||||
| Coupled Cluster | CCD | 1224 | ||||||||
| CCSD | 1196 | |||||||||
| CCSD=FULL | 1202 | |||||||||
| CCSD(T) | 1151 | |||||||||
| CCSD(T)=FULL | 1156 |
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