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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 | 10.911 |
---|---|---|
G3 | 10.937 | |
G3B3 | 10.935 | |
G4 | 10.894 | |
CBS-Q | 10.841 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 11.237 | 9.871 | 11.081 | 9.842 | 10.974 | 10.897 | 9.562 | ||
density functional | B3LYP | 11.807 | 10.843 | 11.667 | 10.817 | 11.600 | 11.524 | 10.736 | ||
PBEPBE | 10.542 | |||||||||
wB97X-D | 11.894 | 10.903 | 11.749 | 10.878 | 11.686 | 11.562 | ||||
Moller Plesset perturbation | MP2 | 11.402 | 10.534 | 11.284 | 10.529 | 11.111 | 11.054 | 10.418 |