![]() |
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 |
3-21G | 3-21G* | 6-31G* | 6-31+G** | 6-311G** | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 96 | |||||||||||||
density functional | BLYP | 196 | |||||||||||||
M06-2X | -22 | ||||||||||||||
wB97X-D | 47 | 177 | 281 | 239 | 327 | 281 | 271 | 274 | |||||||
B97D3 | 173 | 255 | 301 | 293 | 300 | 290 | 294 | 296 | |||||||
Quadratic configuration interaction | QCISD(T)=FULL | 66 | 251 | 305 | 339 | 260 | 319 | 339 | |||||||
3-21G | 3-21G* | 6-31G* | 6-31+G** | 6-311G** | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 100 | ||||||||
density functional | B3LYP | 346 | ||||||||
PBEPBE | 261 | |||||||||
Moller Plesset perturbation | MP2 | 430 |
Browse | |
---|---|
Previous | Next |