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 | PM3 | |
---|---|---|
composite | G2 | 10.762 |
G3 | 10.868 | |
G3B3 | 10.823 | |
G4 | 10.849 | |
CBS-Q | 10.830 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 11.609 | 11.290 | 11.529 | 11.242 | 11.720 | 11.522 | 11.041 | ||
density functional | B3LYP | 11.927 | 11.208 | 11.852 | 11.157 | 12.010 | 11.869 | 11.001 | ||
PBEPBE | 10.740 | |||||||||
Moller Plesset perturbation | MP2 | 11.927 | 11.076 | 11.917 | 11.040 | 12.094 | 11.959 | 10.966 |