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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 |
composite | G1 | -159 |
---|---|---|
G2MP2 | -161 | |
G2 | -161 | |
G3 | -172 | |
G3B3 | -172 | |
G4 | -168 | |
CBS-Q | -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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | -296 | -280 | -280 | -279 | 0 | -275 | -275 | -276 | -276 | -273 | -276 | -275 | -274 | -273 | -275 | -273 | -273 | -274 | -273 | |
density functional | LSDA | -203 | -191 | -191 | -189 | -183 | -183 | -181 | -182 | -182 | -181 | -184 | -179 | -180 | -179 | ||||||
BLYP | -200 | -188 | -188 | -187 | -184 | -184 | -181 | -182 | -182 | -183 | -185 | -181 | -181 | ||||||||
B1B95 | -216 | -211 | -211 | -212 | -198 | -205 | -205 | -205 | -205 | -203 | -206 | -195 | -196 | -195 | |||||||
B3LYP | -209 | -198 | -198 | -197 | -194 | -194 | -192 | -193 | -193 | -192 | -193 | -195 | -191 | -192 | -190 | -190 | -191 | ||||
B3LYPultrafine | -194 | -190 | |||||||||||||||||||
B3PW91 | -220 | -209 | -209 | -208 | -205 | -205 | -203 | -204 | -204 | -204 | -206 | -203 | -203 | ||||||||
mPW1PW91 | -226 | -211 | -214 | -213 | -208 | -208 | -206 | -207 | -209 | -209 | -208 | -206 | -206 | ||||||||
M06-2X | -204 | -192 | |||||||||||||||||||
PBEPBE | -212 | -199 | -195 | -195 | -192 | -193 | -193 | -193 | -195 | -192 | -192 | ||||||||||
PBE1PBE | -210 | ||||||||||||||||||||
TPSSh | -203 | -202 | -202 | -201 | |||||||||||||||||
wB97X-D | -201 | -196 | -195 | -196 | -196 | -195 | -193 | -192 | |||||||||||||
B97D3 | -205 | -200 | -198 | -199 | -196 | -200 | -199 | -197 | |||||||||||||
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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | -237 | -214 | -214 | -213 | -208 | -208 | -208 | -206 | -206 | -197 | -207 | -208 | -195 | -190 | -206 | -194 | -195 | |||
MP2=FULL | -213 | -208 | -208 | -208 | -206 | -206 | -208 | -190 | -206 | ||||||||||||
MP3 | -210 | -210 | |||||||||||||||||||
MP3=FULL | -210 | -210 | |||||||||||||||||||
MP4 | -191 | ||||||||||||||||||||
B2PLYP | -197 | -191 | |||||||||||||||||||
Configuration interaction | CID | -215 | -215 | ||||||||||||||||||
CISD | -216 | -215 | |||||||||||||||||||
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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | -199 | -195 | -195 | -195 | -195 | -195 | -195 | -186 | -186 | |||||||||||
QCISD(T) | -185 | ||||||||||||||||||||
Coupled Cluster | CCD | -196 | -196 | ||||||||||||||||||
CCSD | -198 | ||||||||||||||||||||
CCSD(T) | -185 | -184 | -175 | -183 | -173 | -175 | |||||||||||||||
CCSD(T)=FULL | -185 | ||||||||||||||||||||
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 | cc-pV(T+d)Z | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | -279 | -276 | -281 | -278 | -280 | -280 | -274 | ||
density functional | B3LYP | -199 | -196 | -199 | -196 | -197 | -197 | -191 | ||
PBEPBE | -191 | |||||||||
Moller Plesset perturbation | MP2 | -214 | -209 | -213 | -208 | -214 | -214 | -196 |
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