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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 | 235 |
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 | aug-cc-pVDZ | aug-cc-pVTZ | cc-pCVDZ | cc-pCVTZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 89 | 116 | 116 | 92 | 136 | 134 | 135 | 135 | 138 | 133 | 136 | 137 | 132 | 136 | 136 | 137 | 136 | ||
density functional | LSDA | 213 | 220 | 220 | 208 | 235 | 235 | 236 | 237 | 237 | 238 | 236 | 237 | 235 | ||||||
BLYP | 208 | 214 | 214 | 203 | 226 | 226 | 227 | 226 | 226 | 229 | 226 | 228 | ||||||||
B1B95 | 195 | 217 | 217 | 204 | 223 | 234 | 235 | 236 | 236 | 238 | 236 | 225 | 222 | 223 | ||||||
B3LYP | 191 | 203 | 203 | 189 | 218 | 218 | 219 | 219 | 219 | 222 | 217 | 219 | 221 | 217 | 220 | 219 | 221 | |||
B3LYPultrafine | 219 | 220 | ||||||||||||||||||
B3PW91 | 187 | 194 | 194 | 179 | 207 | 207 | 206 | 207 | 207 | 209 | 208 | 207 | ||||||||
mPW1PW91 | 181 | 185 | 189 | 173 | 199 | 199 | 198 | 199 | 202 | 204 | 200 | 200 | 200 | 201 | ||||||
M06-2X | 202 | 221 | ||||||||||||||||||
PBEPBE | 207 | 208 | 208 | 197 | 217 | 217 | 217 | 217 | 217 | 219 | 218 | 217 | 216 | 216 | ||||||
PBE1PBE | 204 | |||||||||||||||||||
TPSSh | 207 | 206 | 209 | 207 | ||||||||||||||||
wB97X-D | 204 | 221 | 221 | 223 | 218 | 220 | 223 | 222 | ||||||||||||
B97D3 | 209 | 218 | 219 | 219 | 219 | 214 | 219 | 218 | 218 | |||||||||||
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 | aug-cc-pVDZ | aug-cc-pVTZ | cc-pCVDZ | cc-pCVTZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 163 | 185 | 185 | 168 | 218 | 218 | 217 | 218 | 218 | 228 | 216 | 217 | 226 | 215 | 226 | 219 | 227 | ||
MP2=FULL | 164 | 185 | 185 | 168 | 218 | 218 | 217 | 218 | 218 | 227 | 218 | 226 | 215 | 227 | 220 | 227 | ||||
MP3 | 216 | 266 | ||||||||||||||||||
MP3=FULL | 216 | 215 | ||||||||||||||||||
MP4 | 203 | 235 | 235 | 242 | ||||||||||||||||
B2PLYP | 226 | |||||||||||||||||||
B2PLYP=FULLultrafine | 221 | 222 | 226 | |||||||||||||||||
Configuration interaction | CID | 171 | 171 | 151 | 202 | 199 | ||||||||||||||
CISD | 173 | 173 | 153 | 202 | 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 | aug-cc-pVDZ | aug-cc-pVTZ | cc-pCVDZ | cc-pCVTZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 189 | 189 | 173 | 223 | 223 | 222 | 222 | 222 | 230 | 223 | 228 | 220 | 227 | ||||||
QCISD(T) | 230 | 230 | 236 | |||||||||||||||||
Coupled Cluster | CCD | 184 | 184 | 166 | 222 | 222 | 221 | 221 | 221 | 230 | 222 | 228 | 219 | 227 | 223 | 229 | ||||
CCSD | 222 | 222 | 227 | |||||||||||||||||
CCSD(T) | 230 | 230 | 236 | 228 | 236 | 231 | 237 | |||||||||||||
CCSD(T)=FULL | 229 | 230 | 235 | 228 | 236 | 231 | 236 | |||||||||||||
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 | aug-cc-pVDZ | aug-cc-pVTZ | cc-pCVDZ | cc-pCVTZ | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 89 | 135 | 88 | 132 | 84 | 84 | 136 | ||
density functional | B3LYP | 183 | 211 | 184 | 211 | 183 | 184 | 220 | ||
PBEPBE | 216 | |||||||||
Moller Plesset perturbation | MP2 | 168 | 218 | 171 | 220 | 167 | 168 | 224 |
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