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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 | -1.714 |
|---|---|---|
| G3 | -0.415 | |
| G3B3 | -0.488 | |
| G4 | -0.897 | |
| CBS-Q | -0.452 |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | -3.526 | -3.503 | -3.209 | ||||||
| density functional | B3LYP | -4.230 | -4.348 | -2.549 | -2.553 | -4.288 | -4.285 | -2.317 | ||
| PBEPBE | -2.277 | |||||||||
| wB97X-D | -4.551 | -4.641 | -2.904 | -2.876 | -4.598 | -4.595 | ||||
| Moller Plesset perturbation | MP2 | -5.038 | -5.174 | -3.091 | -3.036 | -5.052 | -5.036 | -2.644 |