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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 | PM6 | |
|---|---|---|
| composite | G1 | -94 |
| G2MP2 | -98 | |
| G2 | -97 | |
| G3 | -102 | |
| G3B3 | -103 | |
| G4 | -98 | |
| CBS-Q | -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 | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | -230 | -184 | -194 | -183 | -191 | -191 | -187 | -186 | -185 | -189 | -187 | -189 | -183 | -182 | -184 | -182 | -182 |
| density functional | LSDA | -169 | -131 | -131 | -131 | -128 | -128 | -124 | -122 | -121 | -124 | -126 | -118 | -122 | -117 | |||
| SVWN | -132 | -128 | -124 | |||||||||||||||
| BLYP | -170 | -130 | -131 | -130 | -129 | -129 | -124 | -122 | -121 | -126 | -127 | -118 | ||||||
| B1B95 | -178 | -139 | -139 | -135 | -136 | -136 | -132 | -131 | -130 | -132 | -134 | -127 | -129 | -126 | ||||
| B3LYP | -173 | -132 | -135 | -132 | -134 | -133 | -129 | -127 | -126 | -130 | -127 | -131 | -123 | -122 | -126 | -122 | -122 | |
| B3LYPultrafine | -134 | -122 | ||||||||||||||||
| B3PW91 | -184 | -144 | -148 | -144 | -146 | -146 | -142 | -141 | -140 | -143 | -144 | -137 | ||||||
| mPW1PW91 | -188 | -147 | -151 | -147 | -150 | -149 | -146 | -145 | -144 | -146 | -148 | -141 | -143 | -140 | ||||
| M06-2X | -146 | -146 | ||||||||||||||||
| PBEPBE | -183 | -143 | -145 | -144 | -144 | -144 | -139 | -138 | -137 | -141 | -142 | -134 | -136 | -133 | ||||
| PBE1PBE | -150 | |||||||||||||||||
| HSEh1PBE | -145 | -147 | -143 | -137 | ||||||||||||||
| TPSSh | -147 | -143 | -144 | -138 | ||||||||||||||
| wB97X-D | -127 | -126 | -122 | -117 | -117 | -122 | -113 | -112 | ||||||||||
| B97D3 | -142 | -141 | -135 | -129 | -130 | |||||||||||||
| 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 | -207 | -162 | -163 | -162 | -161 | -160 | -156 | -155 | -153 | -149 | -155 | -159 | -143 | -136 | -151 | -139 | -134 |
| MP2=FULL | -207 | -162 | -163 | -161 | -160 | -159 | -155 | -154 | -153 | -148 | -158 | -142 | -135 | -150 | -138 | -134 | ||
| MP3 | -154 | -153 | ||||||||||||||||
| MP3=FULL | -153 | -149 | ||||||||||||||||
| MP4 | -152 | -150 | -144 | -132 | ||||||||||||||
| Configuration interaction | CID | -148 | -153 | -148 | -148 | -144 | ||||||||||||
| CISD | -149 | -153 | -148 | -149 | -145 | |||||||||||||
| 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 | -135 | -139 | -135 | -136 | -135 | -133 | -133 | -132 | -125 | -136 | -124 | -131 | -121 | ||||
| QCISD(T) | -126 | -126 | -115 | |||||||||||||||
| Coupled Cluster | CCD | -135 | -138 | -135 | -135 | -134 | -132 | -132 | -131 | -124 | -135 | -124 | -130 | -120 | ||||
| CCSD | -136 | -136 | -124 | |||||||||||||||
| CCSD(T) | -126 | -126 | -115 | -111 | -122 | -112 | -110 | |||||||||||
| CCSD(T)=FULL | -127 | -116 | -115 | -112 | -122 | -112 | -111 | |||||||||||
| 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 | -183 | -183 | -185 | -185 | ||
| density functional | B3LYP | -132 | -132 | -134 | -135 | ||
| Moller Plesset perturbation | MP2 | -162 | -162 | -163 | -164 |
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