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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 | 3-21G* | 6-31G | ||
|---|---|---|---|---|
| density functional | LSDA | -0.076 | -0.076 | |
| BLYP | 1.283 | |||
| PBEPBE | -0.235 | -0.235 | 1.193 | |
| B97D3 | 0.147 | |||
| Moller Plesset perturbation | ROMP2 | -13.469 | ||
| 3-21G | 3-21G* | 6-31G |