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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 | -295 | -306 | |||||||||||
density functional | BLYP | -145 | ||||||||||||
B3LYP | -164 | |||||||||||||
B3LYPultrafine | -161 | |||||||||||||
M06-2X | -182 | |||||||||||||
TPSSh | -167 | -166 | -165 | -166 | ||||||||||
wB97X-D | -178 | -169 | -168 | -170 | -169 | -168 | -167 | -167 | ||||||
B97D3 | -171 | -162 | -162 | -163 | -161 | -162 | -162 | -162 | ||||||
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 | -28 | -28 | -14 | ||||||||||
MP2=FULL | -14 | |||||||||||||
MP3 | -89 | |||||||||||||
MP3=FULL | -90 | -90 | ||||||||||||
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 | -306 | ||||||||
density functional | B3LYP | -162 | ||||||||
PBEPBE | -150 | |||||||||
Moller Plesset perturbation | MP2 | -14 |
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