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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 | -96 |
| G2MP2 | -98 | |
| G2 | -100 | |
| G3 | -109 | |
| G3B3 | -107 | |
| G4 | -103 | |
| CBS-Q | -110 |
| 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 | -334 | -290 | -223 | -304 | -219 | -219 | -220 | -221 | -221 | -217 | -223 | -220 | -218 | -217 | -222 | -218 | -217 |
| density functional | LSDA | -174 | -144 | -144 | -147 | -138 | -138 | -136 | -137 | -137 | -133 | -137 | -132 | -135 | -132 | |||
| SVWN | -150 | -169 | -136 | -136 | ||||||||||||||
| BLYP | -173 | -151 | -147 | -148 | -142 | -142 | -140 | -141 | -141 | -140 | -142 | -138 | ||||||
| B1B95 | -183 | -163 | -163 | -171 | -159 | -159 | -158 | -160 | -160 | -155 | -159 | -155 | -154 | -157 | -154 | -153 | ||
| B3LYP | -184 | -159 | -154 | -157 | -150 | -150 | -149 | -150 | -150 | -148 | -149 | -150 | -147 | -146 | -148 | -146 | -145 | |
| B3LYPultrafine | -150 | -146 | ||||||||||||||||
| B3PW91 | -190 | -163 | -158 | -161 | -154 | -154 | -153 | -154 | -154 | -152 | -154 | -152 | ||||||
| mPW1PW91 | -195 | -167 | -161 | -166 | -158 | -158 | -157 | -158 | -158 | -156 | -158 | -156 | ||||||
| M06-2X | -144 | -144 | ||||||||||||||||
| PBEPBE | -180 | -156 | -151 | -153 | -146 | -146 | -145 | -146 | -146 | -144 | -146 | -143 | -142 | -142 | ||||
| PBE1PBE | -159 | |||||||||||||||||
| TPSSh | -153 | -152 | -151 | -150 | ||||||||||||||
| wB97X-D | -152 | -149 | -148 | -149 | -149 | -148 | -146 | -145 | ||||||||||
| B97D3 | -166 | -155 | -154 | -155 | -151 | |||||||||||||
| 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 | -159 | -76 | -102 | -63 | -102 | -102 | -100 | -101 | -101 | -101 | -98 | -100 | -97 | -97 | -95 | ||
| MP2=FULL | -158 | -76 | -102 | -62 | -101 | -101 | -100 | -101 | -101 | -101 | -100 | -97 | ||||||
| MP3 | -126 | -126 | ||||||||||||||||
| MP3=FULL | -125 | -124 | ||||||||||||||||
| MP4 | -63 | -100 | -97 | |||||||||||||||
| B2PLYP | -137 | -133 | ||||||||||||||||
| Configuration interaction | CID | -129 | -138 | -124 | -138 | -138 | ||||||||||||
| CISD | -143 | -143 | -143 | |||||||||||||||
| 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 | -135 | -132 | -132 | -131 | -132 | -132 | -129 | -133 | -128 | ||||||||
| QCISD(T) | -117 | -117 | -113 | -117 | -112 | |||||||||||||
| Coupled Cluster | CCD | -111 | -121 | -105 | -118 | -118 | -117 | -118 | -118 | -118 | -118 | -116 | -117 | -115 | ||||
| CCSD | -129 | |||||||||||||||||
| CCSD(T) | -113 | -111 | -113 | -110 | ||||||||||||||
| 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 | -301 | -227 | -302 | -226 | -332 | -321 |
| density functional | B3LYP | -160 | -153 | -159 | -152 | -160 | -157 |
| Moller Plesset perturbation | MP2 | -73 | -102 | -66 | -100 | -76 | -68 |
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