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 | 2.517 |
---|---|---|
G3 | 2.487 | |
G3B3 | 2.459 | |
G4 | 2.497 | |
CBS-Q | 2.476 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.312 | 0.315 | 0.153 | 0.291 | 0.868 | ||||
density functional | B3LYP | 2.096 | 2.127 | 1.989 | 2.113 | 2.073 | ||||
PBEPBE | 1.899 | |||||||||
Moller Plesset perturbation | MP2 | 2.052 | 2.107 | 1.917 | 1.990 | 2.397 |