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Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) 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) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | -241 | ||||||||||
| density functional | SVWN | -173 | -181 | -170 | -169 | |||||||
| BLYP | -180 | |||||||||||
| B3LYP | -178 | |||||||||||
| M06-2X | -174 | -174 | ||||||||||
| PBE1PBE | -198 | |||||||||||
| TPSSh | -196 | |||||||||||
| wB97X-D | -172 | -178 | -177 | -176 | -176 | -177 | -173 | -173 | ||||
| B97D3 | -189 | -196 | -199 | -194 | -192 | |||||||
| 3-21G | 3-21G* | 6-31G* | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | TZVP | cc-pVDZ | cc-pVTZ | aug-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) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVTZ |
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