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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 | 8.751 |
---|---|---|
G3 | 8.849 | |
G3B3 | 8.869 | |
CBS-Q | 8.767 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 8.279 | 8.851 | 8.151 | 8.791 | 8.107 | 8.080 | 8.707 | ||
density functional | B3LYP | 9.048 | 8.919 | 8.991 | 8.866 | 9.016 | 8.979 | 8.883 | ||
PBEPBE | 8.782 | |||||||||
Moller Plesset perturbation | MP2 | 9.002 | 8.857 | 8.972 | 8.793 | 8.914 | 8.899 | 8.741 |