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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 | G4 | -147 |
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 | -418 | -245 | -245 | -277 | -245 | -245 | -240 | -242 | -242 | -242 | -242 | -240 | -240 | -242 | -240 | -240 | -240 | ||
density functional | BLYP | -193 | -176 | -176 | -178 | -256 | -178 | -174 | -173 | -173 | -176 | -176 | -172 | |||||||
B1B95 | -223 | -188 | -188 | -189 | -187 | -187 | -183 | -185 | -185 | -181 | -184 | |||||||||
B3LYP | -203 | -181 | -181 | -183 | -183 | -183 | -179 | -178 | -178 | -180 | -180 | -177 | -176 | -179 | -176 | -176 | ||||
B3LYPultrafine | -183 | -176 | ||||||||||||||||||
B3PW91 | -222 | -197 | -197 | -198 | -198 | -198 | -195 | -194 | -194 | -196 | -196 | -193 | ||||||||
mPW1PW91 | -229 | -200 | -200 | -202 | -202 | -202 | -199 | -198 | -198 | -201 | -200 | -197 | ||||||||
M06-2X | -180 | -170 | ||||||||||||||||||
PBEPBE | -212 | -193 | -193 | -196 | -195 | -195 | -191 | -190 | -190 | -193 | -192 | -189 | -191 | -188 | ||||||
TPSSh | -203 | -200 | -202 | -199 | ||||||||||||||||
wB97X-D | -186 | -185 | -180 | -181 | -183 | -176 | -178 | -177 | ||||||||||||
B97D3 | -273 | -273 | -189 | -190 | -259 | -268 | -260 | -260 | -187 | |||||||||||
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 | -298 | -197 | -197 | -197 | -200 | -200 | -195 | -195 | -195 | -191 | -198 | -187 | -182 | -194 | -184 | ||||
MP2=FULL | -298 | -197 | -197 | -197 | -200 | -200 | -195 | -195 | -195 | -190 | -197 | -186 | -181 | -183 | -180 | |||||
MP3 | -193 | -193 | ||||||||||||||||||
MP3=FULL | -193 | -188 | ||||||||||||||||||
MP4 | -180 | -185 | -181 | |||||||||||||||||
B2PLYP | -178 | |||||||||||||||||||
Configuration interaction | CID | -182 | -182 | -182 | -186 | -182 | ||||||||||||||
CISD | -184 | -184 | -184 | -187 | -183 | |||||||||||||||
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 | -172 | -166 | -164 | ||||||||||||||||
QCISD(T) | -166 | -164 | -154 | -162 | -152 | |||||||||||||||
Coupled Cluster | CCD | -174 | -174 | -171 | -171 | -171 | -165 | -172 | -163 | -170 | -161 | |||||||||
CCSD | -175 | |||||||||||||||||||
CCSD(T) | -166 | -163 | -154 | -150 | -162 | -152 | -149 | |||||||||||||
CCSD(T)=FULL | -150 | -149 | ||||||||||||||||||
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 | -289 | -244 | -236 | -240 | -239 | -240 | -241 | ||
density functional | B3LYP | -183 | -183 | -179 | -180 | -180 | -180 | -178 | ||
PBEPBE | -260 | |||||||||
Moller Plesset perturbation | MP2 | -191 | -198 | -190 | -194 | -193 | -194 | -188 |
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