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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 | 10.375 |
---|---|---|
G3 | 10.661 | |
G3B3 | 10.672 | |
G4 | 10.661 | |
CBS-Q | 10.628 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 9.541 | 9.545 | 9.523 | 9.796 | 9.206 | ||||
density functional | B3LYP | 10.711 | 10.728 | 10.363 | 10.590 | 10.577 | ||||
PBEPBE | 10.392 | |||||||||
wB97X-D | 10.767 | 10.784 | 10.444 | 10.693 | ||||||
Moller Plesset perturbation | MP2 | 10.180 | 10.196 | 9.832 | 10.124 | 10.118 |