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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
You are here: Calculated > Energy > Excited State > Singlet triplet gap |
semi-empirical | PM3 | |
---|---|---|
composite | G2 | -97 |
G3 | -102 | |
G3B3 | -103 | |
G4 | -98 | |
CBS-Q | -98 |
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | -230 | -184 | -194 | -183 | -191 | -191 | -187 | -186 | -185 | -189 | -187 | -189 | -183 | -182 | -184 | -182 | -182 | -182 | |
density functional | LSDA | -169 | -131 | -131 | -128 | -128 | -124 | -122 | -121 | -124 | -126 | -118 | -122 | -117 | ||||||
BLYP | -170 | -130 | -131 | -130 | -129 | -129 | -124 | -122 | -121 | -126 | -122 | -127 | -118 | |||||||
B1B95 | -178 | -139 | -135 | -136 | -136 | -132 | -131 | -130 | -132 | -131 | -134 | -127 | -129 | -126 | ||||||
B3LYP | -173 | -132 | -135 | -132 | -134 | -133 | -129 | -127 | -126 | -130 | -127 | -131 | -123 | -122 | -126 | -122 | -122 | |||
B3LYPultrafine | -134 | -131 | -123 | -126 | -122 | |||||||||||||||
B3PW91 | -184 | -144 | -148 | -144 | -146 | -146 | -142 | -141 | -140 | -143 | -141 | -144 | -137 | |||||||
mPW1PW91 | -188 | -147 | -151 | -147 | -150 | -149 | -146 | -145 | -144 | -146 | -144 | -148 | -141 | -143 | -140 | |||||
M06-2X | -173 | -132 | -134 | -146 | -146 | -146 | -143 | -140 | -140 | -144 | -139 | -146 | -137 | -142 | -135 | |||||
PBEPBE | -183 | -143 | -145 | -144 | -144 | -144 | -139 | -138 | -137 | -141 | -138 | -142 | -134 | -136 | -133 | |||||
PBEPBEultrafine | -144 | -142 | -134 | -136 | -133 | |||||||||||||||
PBE1PBE | -188 | -151 | -148 | -150 | -150 | -146 | -145 | -144 | -147 | -144 | -148 | -141 | -143 | -140 | ||||||
HSEh1PBE | -189 | -145 | -148 | -145 | -147 | -147 | -143 | -141 | -140 | -143 | -141 | -144 | -137 | -140 | -136 | |||||
TPSSh | -147 | -143 | -144 | -138 | ||||||||||||||||
wB97X-D | -127 | -126 | -122 | -117 | -118 | -5723 | -113 | -112 | ||||||||||||
B97D3 | -142 | -141 | -135 | -129 | -127 | -131 | -131 | -130 | ||||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | -207 | -162 | -163 | -162 | -161 | -160 | -156 | -155 | -153 | -149 | -155 | -159 | -143 | -136 | -151 | -139 | -134 | ||
MP2=FULL | -207 | -162 | -163 | -161 | -160 | -159 | -155 | -154 | -153 | -148 | -155 | -158 | -142 | -135 | -150 | -138 | -134 | |||
MP3 | -154 | -153 | ||||||||||||||||||
MP3=FULL | -153 | -149 | ||||||||||||||||||
MP4 | -152 | -150 | -144 | -132 | ||||||||||||||||
Configuration interaction | CID | -148 | -153 | -148 | -148 | -144 | ||||||||||||||
CISD | -149 | -153 | -148 | -149 | -145 | |||||||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | -135 | -139 | -135 | -136 | -135 | -133 | -133 | -132 | -125 | -136 | -136 | -124 | -131 | -121 | |||||
QCISD(T) | -126 | -126 | -126 | -115 | -122 | -112 | ||||||||||||||
Coupled Cluster | CCD | -135 | -138 | -135 | -135 | -134 | -132 | -132 | -131 | -124 | -135 | -135 | -124 | -130 | -120 | |||||
CCSD | -136 | -136 | -136 | -124 | -121 | -131 | -121 | -120 | ||||||||||||
CCSD=FULL | -138 | -137 | -136 | -125 | -121 | -131 | -122 | -120 | ||||||||||||
CCSD(T) | -126 | -126 | -126 | -115 | -111 | -122 | -112 | -110 | ||||||||||||
CCSD(T)=FULL | 59761 | -127 | -116 | -115 | -112 | -122 | -112 | -111 | ||||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | -183 | -183 | -185 | -185 | -184 | ||||
density functional | B3LYP | -132 | -132 | -134 | -135 | -125 | ||||
PBEPBE | -135 | |||||||||
Moller Plesset perturbation | MP2 | -162 | -162 | -163 | -164 | -143 |
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