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 |
composite | G3 | -68 |
---|---|---|
G3B3 | -65 | |
G4 | -90 | |
CBS-Q | -65 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | -207 | -218 | -137 | -219 | -132 | -135 | -215 | ||
density functional | B3LYP | -101 | -99 | -101 | -100 | -94 | -93 | -92 | ||
PBEPBE | -35 | |||||||||
wB97X-D | -107 | -105 | -107 | -106 | -108 | -110 | ||||
Moller Plesset perturbation | MP2 | -134 | -104 | -150 | -99 | -139 | -145 | -88 |
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