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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 | -87 |
| G2MP2 | -92 | |
| G2 | -91 | |
| G3 | -101 | |
| G4 | -93 | |
| CBS-Q | -103 |
| 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-pV(T+d)Z | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | -278 | -223 | -223 | -225 | 0 | -226 | -189 | -215 | -215 | -225 | -203 | -218 | -206 | -189 | -184 | -206 |
| density functional | LSDA | -202 | -157 | -157 | -158 | -153 | -153 | -109 | -142 | -142 | -150 | -146 | -133 | -107 | -102 | -133 | |
| SVWN | -157 | -333 | -109 | -131 | |||||||||||||
| BLYP | -197 | -153 | -153 | -154 | -153 | -153 | -109 | -141 | -141 | -151 | -146 | -134 | -134 | ||||
| B1B95 | -209 | -168 | -168 | -171 | -167 | -167 | -129 | -158 | -158 | -165 | -161 | -150 | -128 | -123 | -150 | ||
| B3LYP | -204 | -159 | -159 | -160 | -159 | -159 | -118 | -147 | -147 | -157 | -137 | -152 | -140 | -117 | -140 | ||
| B3LYPultrafine | -112 | ||||||||||||||||
| B3PW91 | -218 | -172 | -172 | -173 | -171 | -171 | -130 | -160 | -160 | -170 | -164 | -152 | -152 | ||||
| mPW1PW91 | -223 | -176 | -176 | -177 | -176 | -176 | -135 | -164 | -164 | -174 | -168 | -157 | -157 | ||||
| M06-2X | -153 | -153 | |||||||||||||||
| PBEPBE | -212 | -166 | -166 | -168 | -166 | -166 | -121 | -154 | -154 | -164 | -158 | -147 | -147 | ||||
| PBE1PBE | -175 | ||||||||||||||||
| TPSSh | -171 | -131 | -169 | -153 | |||||||||||||
| wB97X-D | -161 | -161 | -119 | -149 | -138 | -119 | -141 | -113 | |||||||||
| B97D3 | -160 | -160 | -108 | -146 | -102 | ||||||||||||
| 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-pV(T+d)Z | ||
| Moller Plesset perturbation | MP2 | -242 | -181 | -181 | -182 | -176 | -176 | -131 | -163 | -163 | -166 | -151 | -168 | -146 | -129 | -146 | |
| MP2=FULL | -241 | -180 | -180 | -181 | -176 | -176 | -131 | -162 | -162 | -165 | -168 | -146 | -146 | ||||
| MP3 | -170 | -170 | |||||||||||||||
| MP3=FULL | -170 | -126 | |||||||||||||||
| MP4 | -164 | -161 | -148 | ||||||||||||||
| B2PLYP | -163 | -141 | |||||||||||||||
| Configuration interaction | CID | -176 | -176 | -177 | -177 | -166 | |||||||||||
| CISD | -176 | -176 | -177 | -177 | -166 | ||||||||||||
| 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-pV(T+d)Z | ||
| Quadratic configuration interaction | QCISD | -164 | -164 | -164 | -161 | -161 | -121 | -149 | -149 | -152 | -153 | -136 | -136 | ||||
| QCISD(T) | -153 | -145 | -128 | -128 | |||||||||||||
| Coupled Cluster | CCD | -164 | -164 | -164 | -159 | -159 | -120 | -148 | -148 | -149 | -151 | -133 | -133 | ||||
| CCSD(T) | -152 | -145 | -128 | -128 | |||||||||||||
| 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-pV(T+d)Z |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | ||
|---|---|---|---|---|---|---|---|
| hartree fock | HF | -207 | -206 | -210 | -208 | -209 | -209 |
| density functional | B3LYP | -146 | -144 | -147 | -145 | -146 | -146 |
| Moller Plesset perturbation | MP2 | -164 | -158 | -164 | -157 | -164 | -164 |
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