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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 | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| density functional | BLYP | 58 | ||||||||||
| M06-2X | 23 | |||||||||||
| TPSSh | 58 | |||||||||||
| wB97X-D | 74 | 43 | 26 | 62 | 22 | 26 | 27 | 28 | ||||
| B97D3 | 61 | 63 | 35 | 13 | 36 | |||||||
| 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 | 38 | 19 | |||||||||
| MP2=FULL | 65 | 56 | ||||||||||
| 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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