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 | AM1 | |
---|---|---|
PM3 | ||
PM6 | ||
composite | G2 | -116 |
G3 | -114 | |
G3B3 | -112 | |
G4 | -112 | |
CBS-Q | -118 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | -216 | -226 | -216 | -226 | -216 | -211 | -221 | ||
density functional | B3LYP | -167 | -168 | -167 | -168 | -167 | -163 | -161 | ||
PBEPBE | -171 | |||||||||
wB97X-D | -161 | -161 | -161 | -162 | -162 | -160 | ||||
Moller Plesset perturbation | MP2 | -187 | -193 | -187 | -192 | -187 | -183 | -176 |
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