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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 | |
|---|---|---|
| PM3 | ||
| PM6 | ||
| composite | G2 | -0.032 |
| G3 | 0.482 | |
| G3B3 | 0.495 | |
| G4 | 0.368 | |
| CBS-Q | 0.532 |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | -2.514 | -2.514 | -0.902 | -0.902 | -2.514 | -2.514 | -0.906 | ||
| density functional | B3LYP | -1.495 | -1.495 | 0.210 | 0.210 | -1.495 | -1.495 | 0.205 | ||
| PBEPBE | -0.058 | |||||||||
| wB97X-D | -1.546 | -1.546 | 0.139 | 0.139 | -1.546 | -1.546 | ||||
| Moller Plesset perturbation | MP2 | -2.347 | -2.347 | -0.643 | -0.643 | -2.347 | -2.347 | -0.296 |