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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 | 10 |
| G2MP2 | 14 | |
| G2 | 11 | |
| G3 | 2 | |
| G3B3 | -2 | |
| G4 | -0 | |
| CBS-Q | 3 |
| 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 | cc-pV(T+d)Z | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | -191 | -195 | -195 | -231 | -235 | -235 | -234 | -237 | -237 | -218 | -236 | -235 | -239 | -240 | -239 | -240 | -240 | -239 |
| density functional | LSDA | 23 | -22 | -22 | -28 | -34 | -34 | -40 | -37 | -37 | -38 | -37 | -37 | -42 | -40 | -37 | |||
| SVWN | -22 | -306 | -40 | -39 | |||||||||||||||
| BLYP | -5 | -43 | -43 | -49 | -177 | -55 | -59 | -57 | -57 | -60 | -56 | -57 | -57 | ||||||
| B1B95 | -20 | -62 | -62 | -67 | -72 | -72 | -77 | -76 | -76 | -76 | -75 | -76 | -77 | -80 | -78 | -78 | -76 | ||
| B3LYP | -29 | -67 | -67 | -73 | -80 | -80 | -83 | -82 | -82 | -85 | -83 | -82 | -82 | -83 | -85 | -84 | -84 | -82 | |
| B3LYPultrafine | -80 | -84 | |||||||||||||||||
| B3PW91 | -30 | -70 | -70 | -75 | -82 | -82 | -86 | -85 | -85 | -87 | -85 | -86 | -86 | ||||||
| mPW1PW91 | -38 | -76 | -76 | -82 | -89 | -89 | -93 | -92 | -92 | -94 | -92 | -93 | -93 | ||||||
| M06-2X | -77 | -77 | |||||||||||||||||
| PBEPBE | -1 | -41 | -41 | -47 | -53 | -53 | -58 | -56 | -56 | -58 | -55 | -56 | -58 | -58 | -56 | ||||
| PBE1PBE | -86 | ||||||||||||||||||
| HSEh1PBE | -74 | -86 | -90 | -90 | |||||||||||||||
| TPSSh | -81 | -84 | -84 | -83 | |||||||||||||||
| wB97X-D | -84 | -96 | -100 | -99 | -100 | -100 | -100 | -102 | |||||||||||
| B97D3 | -52 | -180 | -141 | -161 | -142 | ||||||||||||||
| 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 | cc-pV(T+d)Z | ||
| Moller Plesset perturbation | MP2 | 106 | 37 | 37 | 82 | 62 | 62 | 48 | 60 | 60 | 63 | 53 | 61 | 62 | 61 | 52 | 58 | ||
| MP2=FULL | 106 | 37 | 37 | 83 | 62 | 62 | 48 | 60 | 60 | 64 | 62 | 62 | 61 | 58 | |||||
| MP3 | -37 | -37 | |||||||||||||||||
| MP3=FULL | -38 | -54 | |||||||||||||||||
| MP4 | 65 | 55 | 173 | ||||||||||||||||
| B2PLYP | -35 | -37 | |||||||||||||||||
| Configuration interaction | CID | -52 | -52 | -30 | -52 | -60 | |||||||||||||
| CISD | -44 | -44 | -37 | -55 | -63 | ||||||||||||||
| 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 | cc-pV(T+d)Z | ||
| Quadratic configuration interaction | QCISD | 8 | 8 | -0 | -20 | -20 | -35 | -30 | -30 | -32 | -28 | -35 | -35 | ||||||
| QCISD(T) | 6 | -1 | -5 | -10 | -9 | ||||||||||||||
| Coupled Cluster | CCD | -12 | -12 | 19 | -6 | -6 | -22 | -14 | -14 | -20 | -11 | -21 | -23 | -26 | -21 | ||||
| CCSD | -27 | ||||||||||||||||||
| CCSD(T) | -1 | -4 | -6 | -9 | -8 | ||||||||||||||
| CCSD(T)=FULL | -5 | ||||||||||||||||||
| 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 | cc-pV(T+d)Z |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | ||
|---|---|---|---|---|---|---|---|
| hartree fock | HF | -228 | -231 | -229 | -232 | -224 | -224 |
| density functional | B3LYP | -86 | -92 | -87 | -92 | -72 | -72 |
| Moller Plesset perturbation | MP2 | 60 | 45 | 72 | 54 | 82 | 83 |
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