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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 | -55 | |
| G2 | -58 | |
| G3 | -67 | |
| G3B3 | -66 | |
| G4 | -64 | |
| CBS-Q | -69 |
| 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 | -146 | -130 | -138 | -132 | -138 | -138 | -137 | -137 | -137 | -144 | -138 | -140 | -143 | -143 | -141 | -143 | -143 |
| density functional | LSDA | -110 | 556 | -89 | -91 | -88 | -88 | -87 | -86 | -86 | -86 | -88 | -84 | -86 | ||||
| SVWN | -91 | -96 | -87 | -86 | ||||||||||||||
| BLYP | -112 | -93 | -92 | -93 | -92 | -92 | -90 | -89 | -89 | -91 | -92 | -90 | ||||||
| B1B95 | -102 | 493 | -97 | -102 | -97 | -99 | -98 | -99 | -99 | -97 | -99 | -95 | -96 | -97 | -95 | -95 | ||
| B3LYP | -115 | -96 | -97 | -97 | -97 | -97 | -96 | -95 | -95 | -96 | -95 | -97 | -95 | -94 | -95 | -94 | -94 | |
| B3LYPultrafine | -97 | -94 | ||||||||||||||||
| B3PW91 | -119 | -100 | -101 | -101 | -101 | -101 | -100 | -99 | -99 | -101 | -101 | -100 | ||||||
| mPW1PW91 | -121 | -99 | -104 | -103 | -101 | -101 | -100 | -99 | -102 | -104 | -101 | -101 | ||||||
| M06-2X | -91 | -91 | ||||||||||||||||
| PBEPBE | -117 | -98 | -97 | -98 | -97 | -97 | -95 | -95 | -95 | -96 | -97 | -95 | -95 | -94 | ||||
| PBE1PBE | -104 | |||||||||||||||||
| TPSSh | -102 | -101 | -102 | -101 | ||||||||||||||
| wB97X-D | -94 | -96 | -95 | -94 | -95 | -95 | -94 | -93 | ||||||||||
| B97D3 | -102 | -101 | -99 | -99 | -98 | |||||||||||||
| 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 | -86 | -73 | -89 | -75 | -88 | -88 | -86 | -85 | -85 | -82 | -86 | -87 | -80 | -83 | -77 | ||
| MP2=FULL | -73 | -87 | -87 | -86 | -84 | -84 | -87 | -79 | -83 | -77 | ||||||||
| MP3 | -86 | -86 | ||||||||||||||||
| MP3=FULL | -86 | -85 | ||||||||||||||||
| MP4 | -79 | |||||||||||||||||
| B2PLYP | -93 | -90 | ||||||||||||||||
| Configuration interaction | CID | -95 | -93 | |||||||||||||||
| CISD | -81 | -96 | ||||||||||||||||
| 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 | -70 | -82 | -82 | -81 | -80 | -80 | -83 | -82 | |||||||||
| QCISD(T) | -75 | |||||||||||||||||
| Coupled Cluster | CCD | -81 | -79 | -82 | ||||||||||||||
| CCSD | -82 | |||||||||||||||||
| CCSD(T) | -75 | -76 | -74 | -75 | -73 | |||||||||||||
| CCSD(T)=FULL | -75 | |||||||||||||||||
| 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 | -136 | -143 | -136 | -143 | -135 | -131 |
| density functional | B3LYP | -99 | -99 | -99 | -99 | -99 | -96 |
| Moller Plesset perturbation | MP2 | -78 | -90 | -77 | -89 | -78 | -74 |
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