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 |
composite | G2 | -114 |
---|---|---|
G3 | -124 | |
G3B3 | -121 | |
G4 | -118 | |
CBS-Q | -123 |
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 | -217 | -215 | -215 | -221 | -223 | -223 | -223 | -223 | -223 | -223 | -223 | -222 | -224 | -224 | -223 | -224 | -224 | -224 | |
density functional | LSDA | -174 | -161 | -161 | -159 | -156 | -156 | -152 | -155 | -155 | -154 | -153 | -156 | -152 | -152 | -150 | ||||
BLYP | -171 | -159 | -159 | -158 | -156 | -156 | -153 | -155 | -155 | -156 | -154 | -157 | -154 | |||||||
B1B95 | -178 | -167 | -167 | -167 | -166 | -166 | -164 | -165 | -165 | -164 | -164 | -166 | -163 | -163 | -162 | |||||
B3LYP | -176 | -165 | -165 | -165 | -164 | -164 | -162 | -163 | -163 | -164 | -162 | -164 | -162 | -161 | -162 | -161 | -161 | |||
B3LYPultrafine | -164 | -164 | -162 | -162 | -161 | |||||||||||||||
B3PW91 | -181 | -170 | -170 | -170 | -169 | -169 | -167 | -168 | -168 | -169 | -167 | -169 | -167 | |||||||
mPW1PW91 | -184 | -173 | -173 | -173 | -173 | -173 | -171 | -172 | -172 | -173 | -171 | -173 | -171 | -171 | -170 | |||||
M06-2X | -168 | -158 | -158 | -160 | -157 | -157 | -156 | -157 | -157 | -156 | -155 | -156 | -157 | -156 | -156 | -155 | ||||
PBEPBE | -178 | -164 | -164 | -163 | -162 | -162 | -158 | -161 | -161 | -161 | -159 | -162 | -159 | -158 | -158 | |||||
PBEPBEultrafine | -162 | -162 | -159 | -158 | -158 | |||||||||||||||
PBE1PBE | -186 | -173 | -173 | -174 | -174 | -174 | -171 | -173 | -173 | -173 | -172 | -174 | -172 | -171 | -171 | |||||
HSEh1PBE | -186 | -172 | -172 | -173 | -173 | -173 | -170 | -172 | -172 | -172 | -171 | -173 | -171 | -170 | -170 | |||||
TPSSh | -166 | -163 | -164 | |||||||||||||||||
wB97X-D | -165 | -164 | -161 | -163 | -163 | -183 | -162 | -161 | ||||||||||||
B97D3 | -174 | -171 | -167 | -170 | -167 | -169 | -169 | -167 | -167 | |||||||||||
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 | -121 | -105 | -105 | -131 | -131 | -128 | -130 | -130 | -128 | -127 | -132 | -124 | -120 | -128 | -121 | -119 | |||
MP2=FULL | -120 | -105 | -105 | -131 | -131 | -128 | -130 | -130 | -128 | -127 | -132 | -124 | -120 | -128 | -122 | -119 | ||||
MP3 | -149 | |||||||||||||||||||
MP3=FULL | -149 | -148 | ||||||||||||||||||
MP4 | -107 | -130 | -126 | -124 | -129 | -122 | -127 | -120 | ||||||||||||
MP4=FULL | -107 | -130 | -127 | -129 | -122 | -127 | -121 | |||||||||||||
B2PLYP | -154 | |||||||||||||||||||
Configuration interaction | CID | -140 | -140 | -149 | -157 | -155 | ||||||||||||||
CISD | -139 | -139 | -149 | -157 | -156 | |||||||||||||||
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 | -122 | -122 | -134 | -141 | -141 | -141 | -139 | -139 | -139 | -139 | -140 | -138 | -141 | -138 | |||||
QCISD(T) | -129 | -127 | -128 | -126 | -129 | -125 | ||||||||||||||
Coupled Cluster | CCD | -124 | -124 | -135 | -140 | -140 | -139 | -138 | -138 | -138 | -137 | -139 | -136 | -139 | -135 | |||||
CCSD | -141 | -139 | -140 | -138 | -137 | -141 | -137 | -136 | ||||||||||||
CCSD=FULL | -141 | -139 | -140 | -138 | -137 | -141 | -138 | -137 | ||||||||||||
CCSD(T) | -129 | -126 | -128 | -125 | -124 | -128 | -125 | -123 | ||||||||||||
CCSD(T)=FULL | -129 | -126 | -128 | -125 | -124 | -128 | -125 | -124 | ||||||||||||
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 | -221 | -224 | -223 | -225 | -222 | -223 | -224 | ||
density functional | B3LYP | -164 | -163 | -163 | -163 | -164 | -164 | -162 | ||
PBEPBE | -159 | |||||||||
Moller Plesset perturbation | MP2 | -106 | -126 | -105 | -125 | -103 | -103 | -124 |
Browse | |
---|---|
Previous | Next |