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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 | ||
| composite | G3 | 1.378 |
| G4 | 1.348 |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 0.750 | 0.655 | 0.833 | 0.739 | 0.587 | 0.462 | -1.088 | ||
| density functional | B3LYP | 1.078 | 1.045 | 1.117 | 1.084 | 0.897 | 0.732 | -0.053 | ||
| PBEPBE | 0.754 | |||||||||
| Moller Plesset perturbation | MP2 | 0.720 | 0.884 | 0.835 | 0.991 | 0.497 | 0.412 | -0.427 |