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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 | PM6 | 821 |
|---|---|---|
| composite | G2 | 1137 |
| CBS-Q | 1122 |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 988 | 975 | 568 | 1067 | 1090 | ||||
| density functional | B3LYP | 1020 | 1016 | 1045 | 1052 | 1046 | ||||
| PBEPBE | 1019 | |||||||||
| Moller Plesset perturbation | MP2 | 1465 | 1486 | 2325 | 1360 | 1207 |
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