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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 | -151 | ||||||||||
| density functional | BLYP | -92 | ||||||||||
| M06-2X | -89 | |||||||||||
| TPSSh | -107 | -91 | -109 | -108 | ||||||||
| wB97X-D | -95 | -93 | -76 | -85 | -89 | -76 | -94 | -72 | ||||
| B97D3 | -99 | -94 | -68 | -81 | -63 | |||||||
| 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 | -119 | -111 | |||||||||
| MP3 | -115 | |||||||||||
| MP3=FULL | -114 | -94 | ||||||||||
| 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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