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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 | -101 |
| G2MP2 | -104 | |
| G2 | -102 | |
| G3 | -106 | |
| G3B3 | -106 | |
| G4 | -102 | |
| CBS-Q | -104 |
| 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 | -199 | -190 | 0 | -197 | -194 | -193 | -192 | -197 | 0 | -199 | -195 | -194 | -195 | -193 | -193 | -195 | |
| density functional | LSDA | -184 | 95 | -137 | -139 | -135 | -134 | -131 | -130 | -129 | -131 | -135 | -128 | -130 | |||||
| SVWN | 0 | 0 | 0 | 0 | |||||||||||||||
| BLYP | -139 | -138 | -138 | 0 | -136 | -132 | -131 | -129 | -134 | -137 | -130 | ||||||||
| B1B95 | -193 | 64 | -145 | -144 | -144 | -143 | -140 | -139 | -138 | -140 | -143 | -139 | -140 | ||||||
| B3LYP | -188 | -141 | -141 | -140 | -140 | -139 | -136 | -135 | -133 | -137 | 0 | -141 | -134 | -133 | -135 | -132 | -132 | -134 | |
| B3LYPultrafine | -140 | -132 | |||||||||||||||||
| B3PW91 | -153 | -154 | -153 | -153 | -153 | -150 | -150 | -148 | -151 | -154 | -148 | ||||||||
| mPW1PW91 | -242 | -155 | -158 | -156 | -156 | -155 | -153 | -152 | -152 | -155 | -156 | -151 | |||||||
| M06-2X | 0 | 0 | |||||||||||||||||
| PBEPBE | -154 | -153 | -153 | -152 | -152 | -149 | -148 | -147 | -150 | -153 | -147 | -147 | -145 | -154 | |||||
| PBE1PBE | 0 | ||||||||||||||||||
| HSEh1PBE | 0 | 0 | 0 | 0 | |||||||||||||||
| TPSSh | 0 | 0 | 0 | ||||||||||||||||
| wB97X-D | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | |||||||||||
| B97D3 | 0 | 0 | 0 | 0 | 0 | ||||||||||||||
| 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 | -168 | -168 | -166 | -0 | -166 | -163 | -0 | -160 | -152 | 0 | -165 | -148 | -142 | -156 | -144 | -140 | -148 | |
| MP2=FULL | -167 | -166 | -165 | -162 | -161 | -159 | -164 | -147 | -141 | -156 | -143 | -147 | |||||||
| MP3 | -160 | 0 | |||||||||||||||||
| MP3=FULL | 0 | ||||||||||||||||||
| MP4 | -157 | -156 | |||||||||||||||||
| B2PLYP | 0 | 0 | |||||||||||||||||
| Configuration interaction | CID | -154 | -151 | ||||||||||||||||
| CISD | -153 | -155 | |||||||||||||||||
| 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 | -141 | -142 | -142 | -140 | -139 | -139 | -140 | -127 | -126 | |||||||||
| QCISD(T) | -132 | -131 | -118 | ||||||||||||||||
| Coupled Cluster | CCD | -141 | -141 | -141 | -139 | -139 | -139 | -125 | |||||||||||
| CCSD | -142 | ||||||||||||||||||
| CCSD(T) | -132 | -131 | -118 | -114 | -118 | ||||||||||||||
| CCSD(T)=FULL | -115 | ||||||||||||||||||
| 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 | -193 | -202 | -193 | -202 | -197 | -192 |
| density functional | B3LYP | -140 | -141 | -140 | -141 | -144 | -141 |
| Moller Plesset perturbation | MP2 | -169 | -168 | -168 | -167 | -173 | -168 |
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