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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 | AM1 | |
|---|---|---|
| PM3 | ||
| PM6 | ||
| composite | G1 | 40 |
| G2MP2 | 40 | |
| G2 | 38 | |
| G3 | 27 | |
| G3B3 | 27 | |
| G4 | 28 | |
| CBS-Q | 30 |
| STO-3G | 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 | aug-cc-pVQZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | -106 | -86 | -95 | -95 | -74 | -75 | -71 | -67 | -68 | -66 | -69 | -64 | -65 | -65 | -60 | -63 | -64 |
| density functional | LSDA | 15 | -3 | -3 | 4 | 13 | 12 | 15 | 16 | 15 | 20 | 15 | 19 | 19 | 24 | 20 | ||
| SVWN | 13 | 13 | 12 | 15 | 16 | 15 | 20 | 19 | 19 | 24 | 20 | |||||||
| BLYP | 27 | 27 | 11 | 16 | 83 | 21 | 23 | 24 | 23 | 27 | 23 | 26 | 25 | |||||
| B1B95 | 3 | -11 | -11 | -7 | 6 | 6 | 7 | 11 | 10 | 13 | 9 | 13 | 13 | 17 | 14 | |||
| B3LYP | 7 | 10 | -5 | -0 | 9 | 9 | 12 | 13 | 12 | 16 | 12 | 15 | 15 | 15 | 19 | 17 | 16 | |
| B3LYPultrafine | 9 | 15 | 15 | 19 | 17 | |||||||||||||
| B3PW91 | -7 | -6 | -20 | -16 | -6 | -6 | -4 | -1 | -2 | 1 | -3 | 1 | 1 | |||||
| mPW1PW91 | -15 | -12 | -26 | -23 | -12 | -12 | -9 | -6 | -7 | -5 | -8 | -4 | -5 | 0 | -3 | |||
| M06-2X | 0 | -1 | 72 | -10 | 5 | 5 | 7 | 8 | 7 | 13 | 7 | 12 | 12 | 17 | 13 | |||
| PBEPBE | 12 | 11 | -5 | -0 | 5 | 5 | 7 | 9 | 8 | 11 | 7 | 11 | 10 | 15 | 11 | |||
| PBEPBEultrafine | 5 | 11 | 10 | 15 | 11 | |||||||||||||
| PBE1PBE | -15 | -26 | -26 | -22 | -11 | -11 | -9 | -6 | -7 | -4 | -8 | -4 | -4 | 1 | -3 | |||
| HSEh1PBE | -15 | -12 | -26 | -22 | -11 | -12 | -9 | -6 | -7 | -4 | -8 | -4 | -4 | 0 | -3 | |||
| TPSSh | -6 | -4 | 60 | -0 | ||||||||||||||
| wB97X-D | 42 | 66 | 65 | 67 | 66 | 65 | 67 | 68 | ||||||||||
| B97D3 | 85 | 69 | 68 | 69 | 68 | |||||||||||||
| STO-3G | 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 | aug-cc-pVQZ | ||
| Moller Plesset perturbation | MP2 | -55 | -33 | -41 | -41 | 66 | -10 | -5 | 70 | -3 | 6 | -2 | 0 | 10 | 14 | 8 | 13 | 16 |
| MP2=FULL | -55 | -32 | -40 | -40 | -12 | -10 | -6 | -4 | -3 | 6 | -2 | 0 | 9 | 13 | 8 | 12 | 15 | |
| MP3 | -7 | -6 | ||||||||||||||||
| MP3=FULL | -8 | -2 | ||||||||||||||||
| MP4 | -12 | 5 | 14 | 14 | 17 | 24 | 24 | 27 | ||||||||||
| MP4=FULL | -11 | 4 | 13 | 17 | 22 | 24 | 24 | |||||||||||
| Configuration interaction | CID | -31 | -45 | -39 | -15 | -9 | ||||||||||||
| CISD | -27 | -44 | -36 | -15 | -8 | |||||||||||||
| STO-3G | 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 | aug-cc-pVQZ | ||
| Quadratic configuration interaction | QCISD | -15 | -29 | -23 | 1 | 2 | 6 | 7 | 8 | 14 | 8 | 12 | 16 | 17 | 18 | |||
| QCISD(T) | 7 | 15 | 19 | 24 | 25 | 26 | ||||||||||||
| Coupled Cluster | CCD | -22 | -32 | -30 | -1 | -0 | 4 | 5 | 6 | 14 | 6 | 10 | 16 | 18 | 16 | 18 | 19 | |
| CCSD | -1 | 7 | 11 | 15 | 16 | 16 | 16 | 17 | ||||||||||
| CCSD=FULL | -1 | 6 | 10 | 12 | 14 | 16 | 14 | 15 | ||||||||||
| CCSD(T) | 7 | 15 | 18 | 23 | 25 | 24 | 25 | 25 | ||||||||||
| CCSD(T)=FULL | 6 | 14 | 18 | 21 | 23 | 24 | 23 | 70 | ||||||||||
| STO-3G | 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 | aug-cc-pVQZ |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | ||
|---|---|---|---|---|---|---|---|
| hartree fock | HF | -86 | -63 | -89 | -67 | -91 | -91 |
| density functional | B3LYP | 3 | 14 | 2 | 12 | -1 | -0 |
| Moller Plesset perturbation | MP2 | -32 | -0 | -31 | 0 | -36 | -34 |
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