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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 | 1237 |
|---|---|---|
| PM3 | 1020 | |
| PM6 | 1402 | |
| composite | G2 | 894 |
| G3 | 894 | |
| G3B3 | 1225 | |
| G3MP2 | 894 | |
| G4 | 1243 | |
| CBS-Q | 894 | |
| molecular mechanics | DREIDING | 1302 |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 451 | 879 | 444 | 880 | 348 | 458 | 936 | ||
| density functional | B1B95 | 1058 | 1233 | |||||||
| B3LYP | 1025 | 1198 | 1030 | 1207 | dnf | 1067 | 1255 | |||
| PBEPBE | 1212 | |||||||||
| wB97X-D | 1059 | 1255 | 1063 | 1261 | 1062 | 1119 | ||||
| Moller Plesset perturbation | MP2 | 742 | 1215 | 736 | 1253 | 738 | 764 | 1548 |
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