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 | -0.006 |
---|---|---|
G3B3 | 0.001 | |
G4 | 0.034 | |
CBS-Q | -0.020 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | -2.122 | -2.034 | -1.918 | -1.824 | -2.080 | -2.076 | -1.713 | ||
density functional | B3LYP | -0.935 | -0.822 | -0.655 | -0.519 | -0.882 | -0.881 | -0.253 | ||
PBEPBE | -0.248 | |||||||||
Moller Plesset perturbation | MP2 | -1.447 | -1.227 | -1.163 | -0.937 | -1.389 | -1.383 | -0.355 |