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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 | 6.746 |
---|---|---|
G3 | 6.822 | |
G3B3 | 6.823 | |
G4 | 6.853 | |
CBS-Q | 6.817 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 6.688 | 6.313 | 6.710 | 6.330 | 6.695 | 6.695 | |||
density functional | B3LYP | 6.991 | 6.747 | 7.046 | 6.814 | 6.928 | 6.921 | |||
wB97X-D | 6.890 | 6.629 | 6.932 | 6.677 | 6.869 | 6.863 | ||||
Moller Plesset perturbation | MP2 | 6.560 | 6.324 | 6.588 | 6.371 | 6.524 | 6.520 |