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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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| semi-empirical | AM1 | 1981 |
|---|---|---|
| PM3 | 2680 | |
| PM6 | 2680 | |
| composite | G2 | 2154 |
| G3 | 2154 | |
| G3B3 | 2070 | |
| G4 | 2062 | |
| CBS-Q | 2130 | |
| molecular mechanics | DREIDING | 3018 |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 2032 | 2090 | 2059 | 2089 | 2076 | 2224 | 2107 | ||
| density functional | B1B95 | 1968 | 2023 | |||||||
| B3LYP | 1959 | 2011 | 1979 | 2010 | 2010 | 2155 | 2034 | |||
| PBEPBE | 1975 | |||||||||
| Moller Plesset perturbation | MP2 | 1967 | 2052 | 1994 | 2060 | 2020 | 2187 | 2091 |
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