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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 | 9.754 |
---|---|---|
G3 | 9.798 | |
G3B3 | 9.795 | |
CBS-Q | 9.874 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 9.910 | 9.896 | 9.044 | ||||||
density functional | B3LYP | 13.212 | 10.644 | 13.154 | 10.644 | 12.968 | 12.879 | 9.933 | ||
PBEPBE | 9.780 | |||||||||
Moller Plesset perturbation | MP2 | 11.966 | 10.129 | 11.921 | 10.103 | 11.644 | 11.646 | 9.336 |