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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 |
semi-empirical | PM3 |
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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 | 89 | 58 | |||||||||||
density functional | BLYP | 186 | ||||||||||||
B3LYP | 186 | |||||||||||||
M06-2X | 146 | |||||||||||||
PBE1PBE | 144 | |||||||||||||
TPSSh | 131 | |||||||||||||
wB97X-D | 123 | 148 | 148 | 149 | 148 | 148 | 153 | 152 | ||||||
B97D3 | 170 | 173 | 173 | 168 | 167 | 176 | 168 | 167 | ||||||
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 | 113 | 114 | 121 | ||||||||||
MP2=FULL | 125 | |||||||||||||
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 | 58 | ||||||||
density functional | B3LYP | 175 | ||||||||
PBEPBE | 158 | |||||||||
Moller Plesset perturbation | MP2 | 120 |
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