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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 | 1251 |
|---|---|---|
| PM6 | 335 | |
| composite | G2 | 1406 |
| G3 | 1406 | |
| G3B3 | 1245 | |
| G3MP2 | 1406R | |
| G4 | 1269 | |
| CBS-Q | 1402 | |
| molecular mechanics | DREIDING | 1274 |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 1207R | 1366R | 1203R | 1369R | 1265R | 1260R | 1403R | ||
| density functional | BLYP | 1187R | ||||||||
| B1B95 | 1084 | 1230 | 1279R | |||||||
| B3LYP | 1076R | 1220R | 1077R | 1220R | 1127R | 1122R | 1255R | |||
| B3LYPultrafine | 1255R | |||||||||
| B3PW91 | 1261R | |||||||||
| mPW1PW91 | 1275R | |||||||||
| M06-2X | 1307R | |||||||||
| PBEPBE | 1197R | |||||||||
| PBEPBEultrafine | 1197R | |||||||||
| PBE1PBE | 1274R | |||||||||
| HSEh1PBE | 1271R | |||||||||
| TPSSh | 1242R | |||||||||
| wB97X-D | 1103R | 1245R | 1105R | 1247R | 1155R | 1154R | 1276R | |||
| B97D3 | 1208R | |||||||||
| Moller Plesset perturbation | MP2 | 972R | 1154R | 978R | 1153R | 1018R | 1024R | 1194R | ||
| MP2=FULL | 1198R | |||||||||
| B2PLYP | 1216R | |||||||||
| B2PLYP=FULL | 1217R | |||||||||
| B2PLYP=FULLultrafine | 1217R | |||||||||
| Configuration interaction | CID | 1328 | ||||||||
| CISD | 1313 | |||||||||
| Quadratic configuration interaction | QCISD | 1241 | ||||||||
| QCISD(T) | 1212 | |||||||||
| QCISD(T)=FULL | 1216 | |||||||||
| Coupled Cluster | CCD | 1300 | ||||||||
| CCSD | 1280 | |||||||||
| CCSD=FULL | 1283 | |||||||||
| CCSD(T) | 1225 | |||||||||
| CCSD(T)=FULL | 1230 |
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