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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 | -87 |
| G2MP2 | -89 | |
| G2 | -90 | |
| G3 | -98 | |
| G3B3 | -98 | |
| G4 | -94 | |
| CBS-Q | -99 |
| 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 | -231 | -263 | -184 | -188 | -188 | -188 | -188 | -188 | -187 | -188 | -186 | -187 | -187 | -188 | -187 | -187 | |
| density functional | LSDA | -135 | -108 | -108 | -114 | -109 | -109 | -109 | -109 | -109 | -106 | -108 | -105 | -108 | -105 | |||
| SVWN | -113 | -127 | -109 | -109 | ||||||||||||||
| BLYP | -139 | -116 | -114 | -117 | -115 | -115 | -115 | -115 | -115 | -113 | -114 | -113 | ||||||
| B1B95 | -132 | -122 | -122 | -132 | -125 | -125 | -125 | -126 | -126 | -122 | -124 | -122 | -121 | -124 | -121 | -121 | ||
| B3LYP | -147 | -123 | -121 | -125 | -123 | -123 | -123 | -122 | -122 | -121 | -122 | -121 | -120 | -120 | -122 | -120 | -120 | |
| B3LYPultrafine | -123 | -120 | ||||||||||||||||
| B3PW91 | -153 | -129 | -127 | -131 | -128 | -128 | -128 | -128 | -128 | -127 | -127 | -127 | ||||||
| mPW1PW91 | -157 | -133 | -131 | -135 | -132 | -132 | -132 | -132 | -132 | -131 | -131 | -131 | ||||||
| M06-2X | -118 | -118 | ||||||||||||||||
| PBEPBE | -146 | -122 | -120 | -124 | -121 | -121 | -121 | -121 | -121 | -120 | -120 | -120 | -119 | -119 | ||||
| PBE1PBE | -133 | |||||||||||||||||
| TPSSh | -129 | -129 | -128 | -128 | ||||||||||||||
| wB97X-D | -119 | -124 | -124 | -123 | -123 | -124 | -121 | -121 | ||||||||||
| B97D3 | -129 | -128 | -128 | -128 | -126 | |||||||||||||
| 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 | -165 | -112 | -121 | -118 | -124 | -124 | -124 | -123 | -123 | -115 | -122 | -121 | -113 | -121 | -112 | ||
| MP2=FULL | -164 | -111 | -121 | -117 | -123 | -123 | -123 | -122 | -122 | -114 | -121 | -112 | ||||||
| MP3 | -126 | -126 | ||||||||||||||||
| MP3=FULL | -125 | -125 | ||||||||||||||||
| MP4 | -93 | -112 | -111 | |||||||||||||||
| B2PLYP | -122 | -118 | ||||||||||||||||
| Configuration interaction | CID | -132 | -134 | -135 | -136 | -136 | ||||||||||||
| CISD | -134 | -134 | -135 | -136 | -136 | |||||||||||||
| 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 | -119 | -121 | -121 | -121 | -120 | -120 | -114 | -119 | -113 | ||||||||
| QCISD(T) | -111 | -110 | -103 | -111 | -103 | |||||||||||||
| Coupled Cluster | CCD | -120 | -119 | -123 | -121 | -121 | -121 | -121 | -121 | -111 | -119 | -111 | -119 | -110 | ||||
| CCSD | -122 | |||||||||||||||||
| CCSD(T) | -109 | -103 | -110 | -102 | ||||||||||||||
| 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 | -194 | -195 | ||||
| density functional | B3LYP | -129 | -127 | -129 | -127 | -129 | -123 |
| Moller Plesset perturbation | MP2 | -123 | -129 | -123 | -128 | -120 | -113 |
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