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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 | -159 |
| G2MP2 | -161 | |
| G2 | -161 | |
| G3 | -172 | |
| G3B3 | -172 | |
| G4 | -168 | |
| CBS-Q | -167 |
| 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 | -296 | -280 | -280 | -279 | 0 | -275 | -275 | -276 | -276 | -273 | -276 | -275 | -274 | -273 | -275 | -273 | -273 | -274 |
| density functional | LSDA | -203 | -191 | -191 | -189 | -183 | -183 | -181 | -182 | -182 | -181 | -184 | -179 | -180 | -179 | ||||
| SVWN | -191 | -193 | -181 | -182 | |||||||||||||||
| BLYP | -200 | -188 | -188 | -187 | -184 | -184 | -181 | -182 | -182 | -183 | -185 | -181 | -181 | ||||||
| B1B95 | -216 | -211 | -211 | -212 | -198 | -205 | -205 | -205 | -205 | -203 | -206 | -195 | -196 | -195 | |||||
| B3LYP | -209 | -198 | -198 | -197 | -194 | -194 | -192 | -193 | -193 | -192 | -193 | -195 | -191 | -190 | -192 | -190 | -190 | -191 | |
| B3LYPultrafine | -194 | -190 | |||||||||||||||||
| B3PW91 | -220 | -209 | -209 | -208 | -205 | -205 | -203 | -204 | -204 | -204 | -206 | -203 | -203 | ||||||
| mPW1PW91 | -226 | -211 | -214 | -213 | -208 | -208 | -206 | -207 | -209 | -209 | -208 | -206 | -206 | ||||||
| M06-2X | -192 | -192 | |||||||||||||||||
| PBEPBE | -212 | -199 | -199 | -198 | -195 | -195 | -192 | -193 | -193 | -193 | -195 | -192 | -192 | -190 | -192 | ||||
| PBE1PBE | -210 | ||||||||||||||||||
| TPSSh | -203 | -202 | -202 | -201 | |||||||||||||||
| wB97X-D | -201 | -196 | -195 | -196 | -196 | -195 | -193 | -192 | |||||||||||
| B97D3 | -205 | -200 | -198 | -199 | -197 | ||||||||||||||
| 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 | -237 | -214 | -214 | -213 | -208 | -208 | -208 | -206 | -206 | -197 | -207 | -208 | -195 | -190 | -206 | -194 | -195 | |
| MP2=FULL | -213 | -208 | -208 | -208 | -206 | -206 | -208 | -190 | -206 | ||||||||||
| MP3 | -210 | -210 | |||||||||||||||||
| MP3=FULL | -210 | -210 | |||||||||||||||||
| MP4 | -191 | ||||||||||||||||||
| B2PLYP | -197 | -191 | |||||||||||||||||
| Configuration interaction | CID | -215 | -215 | ||||||||||||||||
| CISD | -216 | -215 | |||||||||||||||||
| 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 | -199 | -195 | -195 | -195 | -195 | -195 | -195 | -186 | -186 | |||||||||
| QCISD(T) | -185 | ||||||||||||||||||
| Coupled Cluster | CCD | -196 | -196 | -196 | |||||||||||||||
| CCSD | -198 | ||||||||||||||||||
| CCSD(T) | -185 | -184 | -175 | -183 | -173 | -175 | |||||||||||||
| CCSD(T)=FULL | -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 | cc-pV(T+d)Z |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | ||
|---|---|---|---|---|---|---|---|
| hartree fock | HF | -279 | -276 | -281 | -278 | -280 | -280 |
| density functional | B3LYP | -199 | -196 | -199 | -196 | -197 | -197 |
| Moller Plesset perturbation | MP2 | -214 | -209 | -213 | -208 | -214 | -214 |
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