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 | G3 | 11.424 |
---|---|---|
G3B3 | 11.504 | |
G4 | 11.504 | |
CBS-Q | 11.416 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 10.704 | 10.701 | 10.792 | 10.735 | 10.792 | 10.613 | 10.634 | ||
density functional | B3LYP | 11.425 | 11.377 | 11.504 | 11.443 | 11.585 | 11.348 | 11.444 | ||
PBEPBE | 11.163 | |||||||||
Moller Plesset perturbation | MP2 | 11.025 | 11.152 | 11.122 | 11.217 | 11.117 | 10.928 | 11.435 |