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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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| 3-21G* | TZVP | aug-cc-pVTZ | daug-cc-pVTZ | ||
|---|---|---|---|---|---|
| hartree fock | HF | 6.101 | |||
| density functional | M06-2X | 3.669 | |||
| wB97X-D | 5.267 | ||||
| B97D3 | 4.767 | 5.116 | |||
| 3-21G* | TZVP | aug-cc-pVTZ | daug-cc-pVTZ |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 6.003 | ||||||||
| Moller Plesset perturbation | MP2 | 6.474 |