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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 | freq |
|---|---|---|
| PM3 | freq | |
| PM6 | freq | |
| composite | G2 | freq |
| G3 | freq | |
| G3B3 | freq | |
| G4 | freq | |
| CBS-Q | freq |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | freq | freq | freq | freq | freq | freq | freq | ||
| density functional | B3LYP | freq | freq | freq | freq | freq | freq | freq | ||
| PBEPBE | freq | |||||||||
| wB97X-D | freq | freq | freq | freq | freq | freq | ||||
| Moller Plesset perturbation | MP2 | freq | freq | freq | freq | freq | freq | freq |
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