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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 | 116 |
| G2MP2 | 116 | |
| G2 | 117 | |
| G3 | 129 | |
| G3B3 | 128 | |
| G4 | -125 | |
| CBS-Q | 122 |
| 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 | 244 | 243 | 243 | 246 | -0 | 215 | 215 | 214 | 213 | 210 | 209 | 211 | 211 | 210 | 211 | 210 | 211 | |
| density functional | LSDA | 150 | 170 | 170 | 176 | 143 | 145 | 144 | 143 | 143 | 140 | 141 | 139 | 139 | |||||
| SVWN | -145 | ||||||||||||||||||
| BLYP | 135 | 154 | 154 | 160 | -131 | 132 | 132 | 131 | 131 | 129 | 130 | 128 | 128 | ||||||
| B1B95 | 157 | 171 | 171 | 176 | 144 | 146 | 145 | 144 | 144 | 142 | 141 | 141 | 141 | 141 | 141 | ||||
| B3LYP | 148 | 163 | 163 | 169 | 138 | 140 | 139 | 138 | 138 | 136 | -141 | 137 | 135 | 135 | 136 | 135 | 135 | 135 | |
| B3LYPultrafine | 138 | -135 | |||||||||||||||||
| B3PW91 | 166 | 182 | 182 | 187 | 157 | 159 | 159 | 157 | 157 | 155 | 155 | 154 | 154 | ||||||
| mPW1PW91 | 173 | 187 | 187 | 192 | 162 | 164 | 164 | 163 | 162 | 160 | 160 | 160 | 160 | ||||||
| M06-2X | -140 | ||||||||||||||||||
| PBEPBE | 155 | 174 | 174 | 181 | 152 | 154 | 153 | 152 | 152 | 150 | 150 | 149 | 149 | 148 | 149 | 149 | |||
| TPSSh | -169 | -171 | -167 | -166 | |||||||||||||||
| wB97X-D | -168 | -139 | -141 | -140 | -143 | -141 | -138 | -137 | |||||||||||
| B97D3 | -175 | -150 | -151 | -152 | -150 | ||||||||||||||
| 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 | 201 | 200 | 200 | 203 | -164 | 162 | 161 | -165 | 160 | 152 | -162 | 157 | 149 | 145 | 155 | 148 | 144 | 149 |
| MP2=FULL | 201 | 200 | 200 | 203 | 164 | 162 | 161 | 165 | 160 | 152 | 157 | 150 | 146 | 149 | 145 | 150 | |||
| MP3 | 153 | -151 | |||||||||||||||||
| MP3=FULL | -153 | -150 | |||||||||||||||||
| MP4 | 186 | 148 | 144 | ||||||||||||||||
| B2PLYP | -138 | ||||||||||||||||||
| Configuration interaction | CID | 185 | 185 | 189 | 150 | 151 | |||||||||||||
| CISD | 186 | 186 | 189 | 150 | 151 | ||||||||||||||
| 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 | 180 | 180 | 184 | 143 | 141 | 140 | 144 | 140 | 131 | 135 | 130 | 129 | 130 | |||||
| QCISD(T) | 140 | 137 | 136 | 140 | 132 | 125 | 124 | 125 | |||||||||||
| Coupled Cluster | CCD | 180 | 180 | 183 | 142 | 140 | 140 | 144 | 139 | 130 | 135 | 129 | 128 | 129 | |||||
| CCSD | 143 | 141 | 140 | 144 | |||||||||||||||
| CCSD(T) | 137 | 136 | 140 | 132 | 125 | 122 | 124 | 122 | 125 | ||||||||||
| CCSD(T)=FULL | 0 | 123 | 123 | ||||||||||||||||
| 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 | 247 | 214 | 247 | 213 | 246 | 246 |
| density functional | B3LYP | 173 | 142 | 172 | 141 | 170 | 169 |
| Moller Plesset perturbation | MP2 | 204 | 163 | 201 | 160 | 203 | 203 |
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