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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 | 1137 |
|---|---|---|
| PM6 | 1107 | |
| composite | G2 | 1176 |
| G3 | 1176 | |
| G3B3 | 1135 | |
| G3MP2 | 1176 | |
| G4 | 1151 | |
| CBS-Q | 1165 | |
| molecular mechanics | DREIDING | 975 |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 2 | 1197 | 2 | 1190 | 2 | 2 | 1211 | ||
| density functional | B1B95 | 1072 | 1169 | |||||||
| B3LYP | 1039 | 1123 | 1031 | 1119 | 1016 | 1015 | 1115 | |||
| PBEPBE | 1088 | |||||||||
| wB97X-D | 1061 | 1181 | 1052 | 1177 | 1033 | 1031 | ||||
| Moller Plesset perturbation | MP2 | 1430 | 2383 | 1449 | 2379 | 2351 | 1337 | 1382 |
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