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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 | -145 | |
| G2 | -145 | |
| G3 | -155 | |
| G3B3 | -154 | |
| G4 | -150 | |
| CBS-Q | -149 |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | ||
|---|---|---|---|---|---|---|---|
| hartree fock | HF | -305 | -237 | -315 | -240 | -314 | -316 |
| density functional | B3LYP | -181 | -180 | -181 | -181 | -181 | -181 |
| Moller Plesset perturbation | MP2 | -176 | -191 | -173 | -190 | -175 | -175 |
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