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Computational Chemistry Comparison and Benchmark DataBase Release 19 (April 2018) Standard Reference Database 101 National Institute of Standards and Technology |
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semi-empirical | AM1 | |
---|---|---|
PM3 | ||
PM6 | ||
composite | G2 | 10.641 |
G3 | 10.665 | |
G3B3 | 10.659 | |
G4 | 10.640 | |
CBS-Q | 10.699 |
daug-cc-pVDZ | daug-cc-pVTZ | daug-cc-pVQZ | Sadlej_pVTZ | CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | ||
---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 10.616 | 10.605 | 10.614 | 10.600 | ||||||
density functional | B3LYP | 10.822 | 10.821 | 10.799 | 10.811 | ||||||
Moller Plesset perturbation | MP2 | 10.285 | 10.283 | 10.250 | 10.230 |