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 | -0.490 |
---|---|---|
G4 | 1.299 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | -2.977 | -3.073 | -2.988 | -3.101 | -3.106 | -3.319 | -2.928 | ||
density functional | B3LYP | -0.327 | -0.342 | -0.253 | -0.289 | -0.231 | -0.158 | 0.246 | ||
Moller Plesset perturbation | MP2 | 0.012 | 0.256 | 0.397 | 0.560 | 0.116 | 0.093 | 0.884 |