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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* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | -241 | -239 | |||||||||||
density functional | BLYP | -180 | ||||||||||||
B3LYP | -178 | |||||||||||||
M06-2X | -176 | -174 | ||||||||||||
PBE1PBE | -198 | |||||||||||||
TPSSh | -196 | |||||||||||||
wB97X-D | -172 | -178 | -177 | -176 | -176 | -177 | -173 | -173 | ||||||
B97D3 | -189 | -196 | -199 | -194 | -191 | -193 | -192 | -192 | ||||||
3-21G | 3-21G* | 6-31G* | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | -207 | -207 | -203 | ||||||||||
B2PLYP | -187 | |||||||||||||
3-21G | 3-21G* | 6-31G* | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 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 | -240 | ||||||||
density functional | B3LYP | -174 | ||||||||
PBEPBE | -186 | |||||||||
Moller Plesset perturbation | MP2 | -189 |
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