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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 | 11.342 |
---|---|---|
G3 | 11.326 | |
G3B3 | 11.319 | |
G4 | 11.322 | |
CBS-Q | 11.326 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 10.937 | 10.389 | 10.877 | 10.358 | 10.891 | 10.888 | 10.246 | ||
density functional | B3LYP | 11.677 | 11.333 | 11.655 | 11.346 | 11.629 | 11.618 | 11.345 | ||
PBEPBE | 11.120 | |||||||||
Moller Plesset perturbation | MP2 | 11.148 | 10.932 | 11.168 | 10.965 | 11.130 | 11.131 | 11.134 |