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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 | |
| semi-empirical | PM6 |
|---|
| 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 | 119 | 120 | |||||||||
| density functional | SVWN | 74 | ||||||||||
| BLYP | 0 | |||||||||||
| B3LYP | 72 | |||||||||||
| B3LYPultrafine | -45 | |||||||||||
| M06-2X | 0 | |||||||||||
| PBE1PBE | 89 | |||||||||||
| TPSSh | 0 | 0 | 0 | 0 | ||||||||
| wB97X-D | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | ||||
| B97D3 | 0 | 0 | 0 | 0 | 0 | |||||||
| 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 | 0 | 0 | 102 | ||||||||
| MP2=FULL | -58 | |||||||||||
| MP3 | 0 | |||||||||||
| MP3=FULL | 0 | 0 | ||||||||||
| B2PLYP | 0 | |||||||||||
| 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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