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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
You are here: Calculated > Energy > Excited State > Singlet triplet gap |
semi-empirical | PM6 | |
---|---|---|
composite | G2 | 1891 |
G3 | 1594 | |
G3B3 | 1595 | |
G4 | 1691 | |
CBS-Q | 2067 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 3185 | 3121 | 3683 | 3682 | 2674 | ||||
density functional | B3LYP | 3153 | 3131 | 3650 | 3649 | 2731 | ||||
PBEPBE | 2727 | |||||||||
Moller Plesset perturbation | MP2 | 3300 | 3236 | 3830 | 3831 | 2801 |
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