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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 | ||
| composite | G1 | 211 |
| G2MP2 | 208 | |
| G2 | 207 | |
| G3 | 196 | |
| G4 | 200 | |
| CBS-Q | 195 |
| 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 | 7 | 57 | 57 | 54 | 76 | 77 | 84 | 82 | 84 | 82 | 83 | 88 | 89 | 88 | 89 | 89 | |
| ROHF | 57 | 57 | 54 | 76 | 77 | 94 | 82 | 84 | 83 | 88 | 88 | 89 | ||||||
| density functional | LSDA | 168 | 183 | 183 | 182 | 191 | 192 | 199 | 197 | 209 | 211 | |||||||
| SVWN | 200 | |||||||||||||||||
| BLYP | 173 | 187 | 187 | 185 | 193 | 194 | 201 | 199 | 200 | 198 | 197 | 202 | ||||||
| B1B95 | 161 | 180 | 180 | 178 | 187 | 196 | 194 | 192 | 194 | 191 | 196 | |||||||
| B3LYP | 165 | 182 | 182 | 180 | 190 | 190 | 197 | 195 | 196 | 194 | 198 | 193 | 198 | 199 | 198 | 199 | 199 | |
| B3LYPultrafine | 190 | 198 | ||||||||||||||||
| B3PW91 | 145 | 162 | 162 | 161 | 169 | 170 | 176 | 174 | 175 | 173 | 173 | 177 | ||||||
| mPW1PW91 | 139 | 157 | 157 | 156 | 164 | 165 | 171 | 169 | 171 | 169 | 168 | 172 | ||||||
| M06-2X | 181 | |||||||||||||||||
| PBEPBE | 154 | 168 | 168 | 167 | 174 | 175 | 181 | 179 | 180 | 178 | 178 | 182 | 183 | |||||
| PBEPBEultrafine | 174 | |||||||||||||||||
| TPSSh | 167 | 173 | 170 | 173 | ||||||||||||||
| wB97X-D | 175 | 183 | 190 | 190 | 190 | 190 | 192 | 193 | ||||||||||
| B97D3 | 179 | 181 | 190 | 190 | 191 | |||||||||||||
| 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 | 132 | 160 | 160 | 163 | 192 | 192 | 200 | 200 | 200 | 205 | 201 | 195 | 210 | 203 | 213 | ||
| MP2=FULL | 133 | 160 | 160 | 164 | 192 | 192 | 200 | 200 | 200 | 204 | 195 | 210 | 203 | 213 | ||||
| MP3 | 196 | |||||||||||||||||
| MP3=FULL | 197 | 203 | ||||||||||||||||
| MP4 | 170 | 206 | ||||||||||||||||
| Configuration interaction | CID | 149 | 149 | 151 | 181 | 186 | ||||||||||||
| CISD | 135 | 135 | 136 | 170 | 176 | |||||||||||||
| 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 | 108 | 135 | 135 | 136 | 173 | 172 | 179 | 179 | 178 | 183 | 175 | 187 | |||||
| QCISD(T) | 176 | 183 | 182 | |||||||||||||||
| Coupled Cluster | CCD | 147 | 161 | 161 | 164 | 198 | 197 | 204 | 204 | 203 | 209 | 201 | 212 | |||||
| CCSD | 172 | 180 | 178 | |||||||||||||||
| CCSD(T) | 177 | 185 | 182 | 179 | 192 | 185 | 194 | |||||||||||
| CCSD(T)=FULL | 176 | 179 | 192 | 185 | ||||||||||||||
| 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 | 52 | 76 | 53 | 79 | 50 | 50 |
| density functional | B3LYP | 176 | 186 | 178 | 188 | 175 | 175 |
| Moller Plesset perturbation | MP2 | 162 | 194 | 170 | 200 | 163 | 164 |
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