Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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semi-empirical | PM3 | |
---|---|---|
composite | G4 | 200 |
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 | 7 | 57 | 57 | 54 | 76 | 77 | 84 | 82 | 84 | 82 | 83 | 88 | 89 | 88 | 89 | 89 | 89 | ||
density functional | LSDA | 168 | 183 | 183 | 182 | 191 | 192 | 199 | 197 | 209 | 211 | |||||||||
BLYP | 173 | 187 | 187 | 185 | 193 | 194 | 201 | 199 | 200 | 198 | 197 | 202 | ||||||||
B1B95 | 161 | 180 | 180 | 178 | 187 | 196 | 194 | 192 | 194 | 191 | 196 | |||||||||
B3LYP | 165 | 182 | 182 | 180 | 190 | 190 | 197 | 195 | 196 | 194 | 198 | 193 | 198 | 199 | 198 | 199 | 199 | |||
B3LYPultrafine | 190 | 198 | ||||||||||||||||||
B3PW91 | 145 | 162 | 162 | 161 | 169 | 170 | 176 | 174 | 175 | 173 | 173 | 177 | ||||||||
mPW1PW91 | 139 | 157 | 157 | 156 | 164 | 165 | 171 | 169 | 171 | 169 | 168 | 172 | ||||||||
M06-2X | 170 | |||||||||||||||||||
PBEPBE | 154 | 168 | 168 | 167 | 174 | 175 | 181 | 179 | 180 | 178 | 178 | 182 | 183 | |||||||
PBEPBEultrafine | 174 | |||||||||||||||||||
TPSSh | 167 | 173 | 170 | 173 | ||||||||||||||||
wB97X-D | 175 | 183 | 190 | 190 | 190 | 190 | 192 | 193 | ||||||||||||
B97D3 | 179 | 181 | 190 | 190 | 192 | 191 | 191 | 191 | ||||||||||||
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 | 132 | 160 | 160 | 163 | 192 | 192 | 200 | 200 | 200 | 205 | 201 | 195 | 210 | 203 | 213 | ||||
MP2=FULL | 133 | 160 | 160 | 164 | 192 | 192 | 200 | 200 | 200 | 204 | 195 | 210 | 203 | 213 | ||||||
MP3 | 196 | |||||||||||||||||||
MP3=FULL | 197 | 203 | ||||||||||||||||||
MP4 | 170 | 206 | ||||||||||||||||||
Configuration interaction | CID | 149 | 149 | 151 | 181 | 186 | ||||||||||||||
CISD | 135 | 135 | 136 | 170 | 176 | |||||||||||||||
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 | 108 | 135 | 135 | 136 | 173 | 172 | 179 | 179 | 178 | 183 | 175 | 187 | |||||||
QCISD(T) | 176 | 183 | 182 | |||||||||||||||||
Coupled Cluster | CCD | 147 | 161 | 161 | 164 | 198 | 197 | 204 | 204 | 203 | 209 | 201 | 212 | |||||||
CCSD | 172 | 180 | 178 | |||||||||||||||||
CCSD(T) | 177 | 185 | 182 | 179 | 192 | 185 | 194 | |||||||||||||
CCSD(T)=FULL | 176 | 179 | 192 | 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 | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 52 | 76 | 53 | 79 | 50 | 50 | 88 | ||
density functional | B3LYP | 176 | 186 | 178 | 189 | 175 | 175 | 199 | ||
PBEPBE | 182 | |||||||||
Moller Plesset perturbation | MP2 | 162 | 194 | 170 | 200 | 163 | 164 | 210 |
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