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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 | -56 |
| G2MP2 | -56 | |
| G2 | -57 | |
| G3 | -64 | |
| G3B3 | -64 | |
| G4 | -62 | |
| CBS-Q | -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 | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | -176 | -144 | -143 | -142 | -141 | -141 | -133 | -133 | -133 | -143 | -138 | -144 | -141 | -138 | -135 | -134 | -134 |
| density functional | LSDA | -114 | -86 | -86 | -86 | -83 | -83 | -74 | -75 | -75 | -80 | -84 | -77 | -73 | -70 | |||
| SVWN | -88 | -91 | -74 | -79 | ||||||||||||||
| BLYP | -118 | -90 | -89 | -88 | -86 | -86 | -76 | -78 | -78 | -85 | -88 | -82 | ||||||
| B1B95 | -123 | -94 | -94 | -93 | -91 | -91 | -83 | -84 | -84 | -89 | -93 | -87 | -84 | -82 | -79 | -79 | ||
| B3LYP | -122 | -94 | -94 | -92 | -91 | -91 | -82 | -83 | -83 | -90 | -87 | -93 | -88 | -84 | -81 | -79 | -79 | |
| B3LYPultrafine | -91 | -79 | ||||||||||||||||
| B3PW91 | -127 | -99 | -99 | -98 | -97 | -97 | -89 | -90 | -90 | -96 | -99 | -94 | ||||||
| mPW1PW91 | -130 | -102 | -102 | -101 | -100 | -100 | -92 | -93 | -93 | -100 | -102 | -98 | ||||||
| M06-2X | -85 | -85 | ||||||||||||||||
| PBEPBE | -124 | -96 | -95 | -95 | -93 | -93 | -83 | -85 | -85 | -92 | -95 | -90 | -87 | -81 | ||||
| PBE1PBE | -101 | |||||||||||||||||
| TPSSh | -98 | -90 | -97 | -95 | ||||||||||||||
| wB97X-D | -92 | -91 | -84 | -84 | -88 | -84 | -88 | -81 | ||||||||||
| B97D3 | -98 | -94 | -83 | -84 | -81 | |||||||||||||
| 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 | -120 | -90 | -97 | -89 | -94 | -94 | -84 | -85 | -85 | -86 | -89 | -94 | -83 | -80 | -73 | ||
| MP2=FULL | -120 | -89 | -96 | -88 | -93 | -93 | -83 | -84 | -84 | -85 | -94 | -82 | ||||||
| MP3 | -93 | -93 | ||||||||||||||||
| MP3=FULL | -93 | |||||||||||||||||
| MP4 | -81 | -86 | -77 | |||||||||||||||
| B2PLYP | -91 | -86 | ||||||||||||||||
| Configuration interaction | CID | -100 | -104 | -99 | -102 | -95 | ||||||||||||
| CISD | -100 | -105 | -99 | -103 | -95 | |||||||||||||
| 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 | -94 | -93 | -93 | -91 | -91 | -84 | -84 | -84 | -86 | -92 | -84 | ||||||
| QCISD(T) | -85 | -85 | -77 | -76 | -70 | |||||||||||||
| Coupled Cluster | CCD | -92 | -92 | -91 | -90 | -90 | -82 | -83 | -83 | -83 | -91 | -81 | -80 | -74 | ||||
| CCSD | -92 | |||||||||||||||||
| CCSD(T) | -85 | -77 | -76 | -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 | -142 | -142 | -143 | -142 | -147 | -144 |
| density functional | B3LYP | -91 | -90 | -91 | -90 | -95 | -93 |
| Moller Plesset perturbation | MP2 | -88 | -92 | -88 | -91 | -93 | -89 |
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