Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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semi-empirical | PM6 | |
---|---|---|
composite | G1 | 6.952 |
G2MP2 | 6.742 | |
G2 | 6.972 | |
CBS-Q | 6.961 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 5.727 | 5.727 | 6.010 | 5.755 | 5.690 | ||||
density functional | B3LYP | 6.501 | 6.501 | 5.997 | 6.907 | 6.513 | ||||
PBEPBE | 6.284 | |||||||||
Moller Plesset perturbation | MP2 | 6.391 | 6.391 | 6.494 | 6.498 | 6.530 |