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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 | 247 |
| G2MP2 | 248 | |
| G2 | 247 | |
| G3 | 235 | |
| G3B3 | 234 | |
| G4 | 235 | |
| CBS-Q | 238 |
| 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 | aug-cc-pVDZ | aug-cc-pVTZ | cc-pCVDZ | cc-pCVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 89 | 116 | 116 | 92 | 136 | 136 | 134 | 135 | 135 | 138 | 133 | 136 | 137 | 132 | 136 | 136 | 137 |
| density functional | LSDA | 213 | 220 | 220 | 208 | 235 | 235 | 236 | 237 | 237 | 238 | 236 | 237 | 235 | ||||
| SVWN | 233 | |||||||||||||||||
| BLYP | 208 | 214 | 214 | 203 | 226 | 226 | 227 | 226 | 226 | 229 | 226 | 228 | ||||||
| B1B95 | 195 | 217 | 217 | 204 | 223 | 234 | 235 | 236 | 236 | 238 | 236 | 224 | 222 | 223 | ||||
| B3LYP | 191 | 203 | 203 | 189 | 218 | 218 | 219 | 219 | 219 | 222 | 217 | 219 | 221 | 217 | 220 | 219 | 221 | |
| B3LYPultrafine | 219 | 220 | ||||||||||||||||
| B3PW91 | 187 | 194 | 194 | 179 | 207 | 207 | 206 | 207 | 207 | 209 | 208 | 207 | ||||||
| mPW1PW91 | 181 | 185 | 189 | 173 | 199 | 199 | 198 | 199 | 202 | 204 | 200 | 200 | 200 | |||||
| M06-2X | 223 | |||||||||||||||||
| PBEPBE | 207 | 208 | 208 | 197 | 217 | 217 | 217 | 217 | 217 | 219 | 218 | 217 | 216 | 216 | ||||
| PBE1PBE | 204 | |||||||||||||||||
| TPSSh | 207 | 206 | 209 | 207 | ||||||||||||||
| wB97X-D | 204 | 221 | 221 | 223 | 218 | 221 | 223 | 222 | ||||||||||
| B97D3 | 209 | 218 | 219 | 219 | 218 | |||||||||||||
| 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 | aug-cc-pVDZ | aug-cc-pVTZ | cc-pCVDZ | cc-pCVTZ | ||
| Moller Plesset perturbation | MP2 | 163 | 185 | 185 | 168 | 218 | 218 | 217 | 218 | 218 | 228 | 216 | 217 | 226 | 215 | 226 | 219 | 227 |
| MP2=FULL | 185 | 218 | 218 | 217 | 218 | 218 | 218 | 226 | 215 | 227 | 220 | 227 | ||||||
| MP3 | 216 | 216 | ||||||||||||||||
| MP3=FULL | 216 | 215 | ||||||||||||||||
| MP4 | 203 | 235 | 242 | |||||||||||||||
| B2PLYP | 226 | |||||||||||||||||
| Configuration interaction | CID | 202 | ||||||||||||||||
| CISD | 173 | 202 | ||||||||||||||||
| 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 | aug-cc-pVDZ | aug-cc-pVTZ | cc-pCVDZ | cc-pCVTZ | ||
| Quadratic configuration interaction | QCISD | 189 | 189 | 173 | 223 | 223 | 222 | 222 | 222 | 230 | 223 | 228 | ||||||
| QCISD(T) | 230 | |||||||||||||||||
| Coupled Cluster | CCD | 184 | 184 | 166 | 222 | 222 | 221 | 221 | 222 | 228 | 223 | 229 | ||||||
| CCSD | 222 | 227 | ||||||||||||||||
| CCSD(T) | 230 | 236 | 231 | 237 | ||||||||||||||
| CCSD(T)=FULL | 231 | 236 | ||||||||||||||||
| 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 | aug-cc-pVDZ | aug-cc-pVTZ | cc-pCVDZ | cc-pCVTZ |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | ||
|---|---|---|---|---|---|---|---|
| hartree fock | HF | 89 | 135 | 88 | 132 | 84 | 84 |
| density functional | B3LYP | 183 | 211 | 184 | 211 | 183 | 184 |
| Moller Plesset perturbation | MP2 | 168 | 218 | 171 | 220 | 167 | 168 |
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