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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 | 0.832 |
|---|---|---|
| G3 | 0.885 | |
| G3B3 | 0.892 | |
| G4 | 0.865 | |
| CBS-Q | 0.802 |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 0.834 | 0.273 | 0.848 | 0.336 | 0.633 | 0.506 | 0.191 | ||
| density functional | B3LYP | 1.018 | 1.037 | 0.673 | 0.608 | |||||
| PBEPBE | 0.662 | |||||||||
| Moller Plesset perturbation | MP2 | 0.648 | 0.374 | 0.704 | 0.457 | 0.415 | 0.327 | 0.495 |