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Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) 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 | G1 | -142 |
| G2MP2 | -147 | |
| G2 | -144 | |
| G3 | -143 | |
| G3B3 | -142 | |
| G4 | -140 | |
| CBS-Q | -145 |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | ||
|---|---|---|---|---|---|---|---|
| hartree fock | HF | -265 | -276 | -264 | -276 | -263 | -252 |
| density functional | B3LYP | -212 | -213 | -211 | -213 | -212 | -202 |
| wB97X-D | -206 | -207 | -205 | -206 | -207 | -199 | |
| Moller Plesset perturbation | MP2 | -233 | -238 | -231 | -236 | -230 | -220 |
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