![]() |
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 | PM3 |
---|
3-21G | 3-21G* | 6-31G* | 6-31+G** | 6-311G** | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | -0 | 0 | |||||||||
density functional | BLYP | 0 | ||||||||||
M06-2X | 0 | 0 | ||||||||||
TPSSh | -321 | -319 | -318 | |||||||||
wB97X-D | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | ||||
B97D3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | |||
Moller Plesset perturbation | MP2=FULL | -303 | ||||||||||
MP3 | -305 | |||||||||||
MP3=FULL | -307 | -306 | ||||||||||
B2PLYP | -293 | |||||||||||
B2PLYP=FULLultrafine | 0 | 0 | ||||||||||
3-21G | 3-21G* | 6-31G* | 6-31+G** | 6-311G** | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVTZ | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0 | ||||||||
density functional | B3LYP | 0 | ||||||||
PBEPBE | 0 | |||||||||
Moller Plesset perturbation | MP2 | 0 |
Browse | |
---|---|
Previous | Next |