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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 | -295 | ||||||||||
| density functional | BLYP | -145 | ||||||||||
| B3LYP | -164 | |||||||||||
| B3LYPultrafine | -161 | |||||||||||
| TPSSh | -167 | -166 | -165 | -166 | ||||||||
| wB97X-D | -178 | -169 | -168 | -170 | -169 | -168 | -167 | -167 | ||||
| B97D3 | -171 | -162 | -162 | -163 | -162 | |||||||
| 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 | -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) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVTZ |
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