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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 | 1320 |
|---|---|---|
| PM3 | 611 | |
| PM6 | 1203 | |
| composite | G2 | 970 |
| G3 | 970 | |
| G3B3 | 1014 | |
| G3MP2 | 970 | |
| G4 | 1010 | |
| CBS-Q | 966 |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 876 | 945 | 862 | 931 | 877 | 877 | 1400 | ||
| density functional | B1B95 | 973 | 1005 | |||||||
| B3LYP | 937 | 971 | 920 | 954 | 959 | 956 | 1006 | |||
| PBEPBE | 1011 | |||||||||
| Moller Plesset perturbation | MP2 | 1027 | 1087 | 1017 | 1073 | 1041 | 1040 | 1338 |
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