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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 | -89 |
| G2MP2 | -90 | |
| G2 | -91 | |
| G3 | -102 | |
| G3B3 | -100 | |
| G4 | -94 | |
| 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | -222 | -208 | -208 | -205 | -205 | -205 | -192 | -202 | -202 | -203 | -198 | -204 | -200 | -191 | -189 | -200 | |
| density functional | LSDA | 0 | -0 | -0 | -0 | -0 | -0 | -0 | -0 | -0 | 0 | -0 | -0 | -0 | -0 | |||
| SVWN | -147 | -152 | -114 | -127 | ||||||||||||||
| BLYP | -165 | -146 | -146 | -141 | -139 | -139 | -115 | -135 | -135 | -138 | -140 | -132 | -132 | |||||
| B1B95 | -172 | -153 | -153 | -240 | -146 | -146 | -125 | -143 | -143 | -144 | -147 | -138 | -122 | -138 | ||||
| B3LYP | -170 | -152 | -152 | -147 | -146 | -146 | -125 | -142 | -142 | -145 | -136 | -146 | -139 | -121 | -119 | -139 | ||
| B3LYPultrafine | -146 | -119 | ||||||||||||||||
| B3PW91 | -177 | -158 | -158 | -153 | -152 | -152 | -131 | -149 | -149 | -151 | -152 | -145 | -145 | |||||
| mPW1PW91 | -180 | -161 | -161 | -157 | -156 | -156 | -136 | -152 | -152 | -155 | -156 | -149 | -149 | |||||
| M06-2X | -138 | -138 | ||||||||||||||||
| PBEPBE | -173 | -152 | -152 | -147 | -146 | -146 | -122 | -142 | -142 | -145 | -146 | -138 | -138 | |||||
| PBE1PBE | -156 | |||||||||||||||||
| HSEh1PBE | -161 | -156 | -135 | -149 | ||||||||||||||
| TPSSh | -151 | -130 | -150 | -144 | ||||||||||||||
| wB97X-D | -152 | -146 | -125 | -143 | -137 | -125 | -138 | -119 | ||||||||||
| B97D3 | -158 | -150 | -123 | -146 | -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 | cc-pV(T+d)Z | ||
| Moller Plesset perturbation | MP2 | -145 | -129 | -129 | -128 | -132 | -132 | -111 | -128 | -128 | -126 | -121 | -132 | -118 | -0 | -107 | -99 | -118 |
| MP2=FULL | -145 | -129 | -129 | -128 | -132 | -132 | -111 | -127 | -127 | -126 | -132 | -119 | -0 | -107 | -98 | -119 | ||
| MP3 | -141 | -141 | ||||||||||||||||
| MP3=FULL | -141 | -124 | ||||||||||||||||
| MP4 | -118 | -125 | -121 | |||||||||||||||
| B2PLYP | -142 | -133 | ||||||||||||||||
| Configuration interaction | CID | -147 | -147 | -148 | -149 | -146 | ||||||||||||
| CISD | -147 | -147 | -148 | -150 | -147 | |||||||||||||
| 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 | cc-pV(T+d)Z | ||
| Quadratic configuration interaction | QCISD | -138 | -138 | -139 | -137 | -137 | -122 | -134 | -134 | -132 | -136 | -128 | -128 | |||||
| QCISD(T) | -128 | -127 | -119 | -119 | ||||||||||||||
| Coupled Cluster | CCD | -137 | -137 | -137 | -135 | -135 | -119 | -132 | -132 | -129 | -134 | -125 | -125 | |||||
| CCSD(T) | -126 | -126 | -118 | -108 | -103 | -118 | ||||||||||||
| CCSD(T)=FULL | -127 | |||||||||||||||||
| 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 | cc-pV(T+d)Z |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | ||
|---|---|---|---|---|---|---|---|
| hartree fock | HF | -203 | -201 | -206 | -203 | -203 | -204 |
| density functional | B3LYP | -143 | -142 | -144 | -142 | -143 | -143 |
| Moller Plesset perturbation | MP2 | -123 | -126 | -122 | -124 | -122 | -121 |
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