| |
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 | -257 |
| G2MP2 | -260 | |
| G2 | -260 | |
| G3 | -259 | |
| G3B3 | -258 | |
| G4 | -258 | |
| CBS-Q | -258 |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | ||
|---|---|---|---|---|---|---|---|
| hartree fock | HF | -415 | -423 | -416 | -423 | -415 | -415 |
| density functional | B3LYP | -352 | -352 | -351 | -352 | -350 | -350 |
| wB97X-D | -344 | -345 | -343 | -344 | -351 | -351 | |
| Moller Plesset perturbation | MP2 | -367 | -374 | -365 | -372 | -368 | -368 |
| Browse | |
|---|---|
| Previous | Next |