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 | -260 |
G3 | -259 | |
G3B3 | -258 | |
G4 | -258 | |
CBS-Q | -258 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
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 |