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 | 10.785 |
---|---|---|
G3 | 10.763 | |
G3B3 | 10.686 | |
G4 | 10.650 | |
CBS-Q | 10.780 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 9.659 | 10.191 | 9.668 | 10.203 | 10.203 | 9.617 | |||
density functional | B3LYP | 10.705 | 10.356 | 10.723 | 10.392 | 10.672 | 10.665 | 10.489 | ||
PBEPBE | 10.204 | |||||||||
Moller Plesset perturbation | MP2 | 10.229 | 10.171 | 10.279 | 10.232 | 10.219 | 10.219 | 10.840 |