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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 | 2594 |
|---|---|---|
| PM6 | 2802 | |
| composite | G2 | 2512 |
| G3 | 2512 | |
| G3B3 | 2337 | |
| G3MP2 | 2512 | |
| G4 | 2327 | |
| CBS-Q | 2485 | |
| molecular mechanics | DREIDING | 2990 |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 2411 | 2515 | 2415 | 2527 | 2405 | 2404 | 2778 | ||
| density functional | B1B95 | 2224 | 2304 | |||||||
| B3LYP | 2218 | 2303 | 2219 | 2319 | 2221 | 2218 | 2616 | |||
| PBEPBE | 2562 | |||||||||
| wB97X-D | 2248 | 2331 | 2261 | 2348 | 2259 | 2257 | ||||
| Moller Plesset perturbation | MP2 | 2268 | 2422 | 2266 | 2441 | 2263 | 2262 | 2721 |
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