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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 | 7.356 |
|---|---|---|
| G3 | 7.405 | |
| G3B3 | 7.409 | |
| G3MP2 | 7.362 | |
| G4 | 7.405 | |
| CBS-Q | 7.316 |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 7.926 | 7.174 | 7.718 | 7.106 | 7.924 | 7.550 | 7.004 | ||
| density functional | B3LYP | 8.188 | 8.002 | 7.864 | 7.461 | |||||
| PBEPBE | 7.444 | |||||||||
| wB97X-D | 8.166 | 7.514 | 7.966 | 7.433 | 8.206 | 7.874 | ||||
| Moller Plesset perturbation | MP2 | 7.577 | 7.193 | 7.405 | 7.134 | 7.568 | 7.260 | 7.168 |