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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 | |
|---|---|---|
| composite | G1 | 74 |
| G2MP2 | 74 | |
| G2 | 73 | |
| G3 | 61 | |
| G3B3 | 61 | |
| G4 | 63 | |
| CBS-Q | 65 |
| 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | -44 | -44 | -55 | -26 | -27 | -27 | -23 | -28 | -24 | -26 | -28 | -26 | -26 | ||
| density functional | SVWN | 38 | 53 | 51 | 49 | |||||||||||
| BLYP | 47 | 47 | -549 | 58 | 57 | 57 | 59 | 57 | 56 | |||||||
| B1B95 | 35 | 35 | 27 | 45 | 49 | 49 | 53 | 51 | 42 | 43 | ||||||
| B3LYP | 37 | 37 | 29 | 51 | 49 | 49 | 52 | 47 | 50 | 49 | 45 | 49 | 49 | |||
| B3LYPultrafine | 51 | 49 | ||||||||||||||
| B3PW91 | 23 | 23 | 15 | 36 | 34 | 33 | 38 | 36 | 34 | |||||||
| mPW1PW91 | 15 | 18 | 9 | 29 | 27 | 26 | 31 | 29 | 27 | |||||||
| M06-2X | 52 | 52 | ||||||||||||||
| PBEPBE | 33 | 33 | 26 | 43 | 42 | 40 | 44 | 42 | 40 | 41 | ||||||
| PBEPBEultrafine | 43 | |||||||||||||||
| PBE1PBE | 32 | |||||||||||||||
| HSEh1PBE | 18 | 31 | 29 | 29 | ||||||||||||
| TPSSh | 35 | 33 | 36 | 33 | ||||||||||||
| wB97X-D | 32 | 48 | 46 | 48 | 45 | 46 | 48 | 47 | ||||||||
| B97D3 | 39 | 49 | 48 | 47 | 46 | |||||||||||
| 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | 8 | 8 | -1 | 36 | 36 | 37 | 40 | 37 | 39 | 45 | 39 | 46 | |||
| MP2=FULL | 8 | 35 | 36 | 37 | 40 | 39 | ||||||||||
| MP3 | 40 | 41 | ||||||||||||||
| MP3=FULL | 40 | 41 | ||||||||||||||
| MP4 | 53 | |||||||||||||||
| B2PLYP | 49 | 51 | ||||||||||||||
| Configuration interaction | CID | 33 | 36 | |||||||||||||
| CISD | 9 | 34 | ||||||||||||||
| 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | 20 | 48 | 49 | 50 | 51 | 52 | |||||||||
| QCISD(T) | 53 | 57 | ||||||||||||||
| Coupled Cluster | CCD | 47 | 51 | 52 | ||||||||||||
| CCSD | 47 | 50 | ||||||||||||||
| CCSD(T) | 53 | 54 | 56 | |||||||||||||
| 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | ||
|---|---|---|---|---|---|---|---|
| hartree fock | HF | -50 | -53 | -56 | -56 | ||
| density functional | B3LYP | 30 | 29 | 25 | 26 | ||
| Moller Plesset perturbation | MP2 | 5 | 5 | -0 | 1 |
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