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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 | 0.374 |
|---|---|---|
| G3 | 0.458 | |
| CBS-Q | 0.477 |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 0.997 | 0.400 | 1.039 | 0.401 | 0.753 | 0.637 | 0.185 | ||
| density functional | B3LYP | 0.888 | 0.521 | 0.912 | 0.513 | 0.586 | 0.459 | 0.342 | ||
| PBEPBE | 0.208 | |||||||||
| Moller Plesset perturbation | MP2 | -0.077 | -0.290 | -0.021 | -0.276 | -0.482 | -0.526 | -0.188 |