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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 | 15.321 |
---|---|---|
G3 | 15.273 | |
G3B3 | 15.262 | |
G3MP2 | 15.307 | |
G4 | 15.302 | |
CBS-Q | 15.322 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 14.546 | 14.546 | 14.487 | 14.487 | 14.546 | 14.546 | 14.303 | ||
density functional | B3LYP | 15.470 | 15.470 | 15.473 | 15.473 | 15.470 | 15.470 | 15.354 | ||
PBEPBE | 14.994 | |||||||||
Moller Plesset perturbation | MP2 | 15.070 | 15.070 | 14.982 | 14.982 | 15.070 | 15.070 | 15.245 |