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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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| composite | G2 | 7.383 |
|---|---|---|
| G3 | 7.526 | |
| G3B3 | 7.535 | |
| G4 | 7.532 | |
| CBS-Q | 7.542 |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 7.686 | 7.685 | 7.559 | 7.571 | 7.106 | ||||
| density functional | B3LYP | 7.941 | 7.951 | 7.847 | 7.858 | 7.523 | ||||
| PBEPBE | 7.417 | |||||||||
| wB97X-D | 7.899 | 7.911 | 7.847 | 7.833 | ||||||
| Moller Plesset perturbation | MP2 | 7.342 | 7.348 | 7.217 | 7.219 | 7.312 |