| |
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 | |
|---|---|---|
| composite | G4 | 55 |
| 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 | -36 | -28 | |||||||||
| density functional | BLYP | 39 | ||||||||||
| B3LYP | 31 | 33 | ||||||||||
| B3LYPultrafine | 34 | |||||||||||
| M06-2X | 39 | |||||||||||
| TPSSh | 22 | 23 | 27 | 24 | ||||||||
| wB97X-D | 14 | 28 | 31 | 29 | 32 | 31 | 33 | 35 | ||||
| B97D3 | 28 | 29 | 32 | 28 | 33 | |||||||
| 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 | 34 | 38 | 49 | ||||||||
| MP2=FULL | 51 | |||||||||||
| MP3 | 33 | |||||||||||
| MP3=FULL | 31 | 38 | ||||||||||
| B2PLYP | 38 | |||||||||||
| 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 |
| Browse | |
|---|---|
| Previous | Next |