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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 | 9.420 |
---|---|---|
G3 | 9.376 | |
G3B3 | 9.572 | |
G4 | 9.553 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 8.839 | 8.878 | 8.814 | 8.852 | 8.687 | 8.689 | 8.613 | ||
density functional | B3LYP | 9.477 | 9.589 | 9.463 | 9.523 | 9.344 | 9.341 | 9.490 | ||
PBEPBE | 9.319 | |||||||||
Moller Plesset perturbation | MP2 | 9.080 | 9.308 | 9.066 | 9.258 | 8.886 | 8.893 | 9.458 |