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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 | 597 |
---|---|---|
CBS-Q | 596 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
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hartree fock | HF | 608 | 605 | 619 | 586 | 587 | ||||
density functional | B3LYP | 1010 | 1008 | 1014 | 1039 | 1046 | ||||
PBEPBE | 1025 | |||||||||
Moller Plesset perturbation | MP2 | 2465 | 2450 | 2151 | 2279 | 2166 |
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