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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 | -70 |
| G2MP2 | -69 | |
| G2 | -73 | |
| G3 | -83 | |
| G3B3 | -82 | |
| G4 | -77 | |
| CBS-Q | -87 |
| 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 | -254 | -243 | -222 | -230 | -206 | -206 | -191 | -207 | -207 | -199 | -0 | -206 | -194 | -189 | -191 | -184 | -182 |
| density functional | LSDA | -163 | -137 | -137 | -134 | -121 | -121 | -99 | -117 | -117 | -114 | -121 | -107 | -96 | -92 | |||
| SVWN | 0 | -0 | 0 | 108 | ||||||||||||||
| BLYP | -162 | -147 | -140 | -136 | 126 | -126 | -103 | -123 | -123 | -121 | -126 | -113 | ||||||
| B1B95 | -175 | -149 | -149 | -148 | -135 | -135 | -115 | -132 | -132 | -128 | -134 | -121 | -120 | -112 | -107 | -110 | ||
| B3LYP | -170 | -156 | -147 | -144 | -133 | -133 | -112 | -130 | -130 | -128 | -0 | -133 | -121 | -115 | -110 | -106 | -104 | |
| B3LYPultrafine | -133 | |||||||||||||||||
| B3PW91 | -178 | -163 | -153 | -151 | -139 | -139 | -119 | -136 | -136 | -134 | -139 | -127 | ||||||
| mPW1PW91 | -182 | -167 | -157 | -155 | -143 | -143 | -123 | -140 | -140 | -138 | -143 | -131 | ||||||
| M06-2X | 126 | -0 | ||||||||||||||||
| PBEPBE | -171 | -154 | -146 | -142 | -132 | -132 | -109 | -128 | -128 | -126 | -131 | -119 | -113 | -101 | ||||
| PBE1PBE | -0 | |||||||||||||||||
| HSEh1PBE | 167 | -0 | 0 | 130 | ||||||||||||||
| TPSSh | 140 | 119 | 134 | 127 | ||||||||||||||
| wB97X-D | 148 | 135 | 115 | 132 | 122 | 115 | 121 | 108 | ||||||||||
| B97D3 | 162 | 137 | 112 | 134 | 105 | |||||||||||||
| 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 | -172 | -155 | -144 | -134 | 119 | -119 | -93 | 117 | -117 | -106 | -0 | -119 | -97 | -85 | -88 | -77 | -72 |
| MP2=FULL | -172 | -154 | -144 | -133 | -119 | -119 | -92 | -117 | -117 | -106 | -119 | -96 | -85 | -72 | ||||
| MP3 | -132 | 132 | ||||||||||||||||
| MP3=FULL | 131 | 112 | ||||||||||||||||
| MP4 | -138 | -114 | -112 | |||||||||||||||
| B2PLYP | 129 | |||||||||||||||||
| Configuration interaction | CID | -169 | -161 | -154 | -142 | -141 | ||||||||||||
| CISD | -168 | -160 | -154 | -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 | -153 | -148 | -139 | -130 | -130 | -112 | -130 | -130 | -122 | -131 | -117 | ||||||
| QCISD(T) | -120 | -120 | -106 | -100 | -92 | |||||||||||||
| Coupled Cluster | CCD | -157 | -148 | -143 | -127 | -127 | -107 | -126 | -126 | -116 | -127 | -110 | -106 | -96 | ||||
| CCSD | -131 | |||||||||||||||||
| CCSD(T) | -119 | -105 | -99 | -91 | ||||||||||||||
| 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 | -223 | -200 | -225 | -201 | -220 | -218 |
| density functional | B3LYP | -140 | -129 | -139 | -128 | -137 | -135 |
| Moller Plesset perturbation | MP2 | -126 | -112 | -122 | -109 | -119 | -117 |
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