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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 | 1461 |
---|---|---|
PM6 | 1277 | |
composite | G2 | 1404 |
G3 | 1404 | |
G3B3 | 1234 | |
G3MP2 | 1404 | |
G4 | 1259 | |
CBS-Q | 1390 | |
molecular mechanics | DREIDING | 1251 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 655 | 1374 | 655 | 1377 | 701 | 725 | 1436 | ||
density functional | B1B95 | 1041 | 1223 | |||||||
B3LYP | 1028 | 1204 | 1029 | 1205 | 1053 | 1077 | 1260 | |||
PBEPBE | 1201 | |||||||||
wB97X-D | 1070 | 1232 | 1071 | 1235 | 1097 | 1137 | ||||
Moller Plesset perturbation | MP2 | 4130 | 5636 | 5100 | 5476 | 966 | 5538 | 1284 |
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