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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 | AM1 | 255 |
|---|
| 3-21G | 3-21G* | 6-31G* | 6-31+G** | 6-311G* | 6-311+G(3df,2p) | ||
|---|---|---|---|---|---|---|---|
| hartree fock | HF | 201R | 241R | 234R | |||
| density functional | BLYP | 176 | 205 | 190 | |||
| B1B95 | 222 | ||||||
| B3LYP | 185 | 220 | 207 | ||||
| B3PW91 | 190 | 231 | 219 | ||||
| mPW1PW91 | 193 | 235 | 223 | ||||
| M06-2X | 240 | ||||||
| PBEPBE | 184 | 223 | 207 | ||||
| wB97X-D | 239 | ||||||
| B97D3 | 177 | dnf | |||||
| 3-21G | 3-21G* | 6-31G* | 6-31+G** | 6-311G* | 6-311+G(3df,2p) | ||
| Moller Plesset perturbation | MP2 | 183 | 231 | 222 | 222 | ||
| MP2=FULL | 183 | 232 | 222 | ||||
| MP3 | 215 | ||||||
| MP4 | 170 | 210 | |||||
| Configuration interaction | CID | 174 | 230 | 226 | |||
| CISD | 173 | 230 | 226 | ||||
| 3-21G | 3-21G* | 6-31G* | 6-31+G** | 6-311G* | 6-311+G(3df,2p) | ||
| Quadratic configuration interaction | QCISD | 167 | 223 | 214 | |||
| QCISD(T) | 207 | ||||||
| Coupled Cluster | CCD | 170 | 224 | 215 | |||
| CCSD(T) | 207 | ||||||
| CCSD(T)=FULL | 207 | ||||||
| 3-21G | 3-21G* | 6-31G* | 6-31+G** | 6-311G* | 6-311+G(3df,2p) |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 210R | 210R | 199R | 204R | 236R | 234R | |||
| ROHF | 236 | 234 | ||||||||
| density functional | LSDA | 229 | 228 | |||||||
| BLYP | 198 | 196 | ||||||||
| B1B95 | 227 | 226 | ||||||||
| B3LYP | 190 | 190 | 181 | 185 | 213 | 211 | ||||
| B3LYPultrafine | 213 | 211 | ||||||||
| B3PW91 | 223 | 222 | ||||||||
| mPW1PW91 | 227 | 226 | ||||||||
| M06-2X | 235 | 232 | ||||||||
| PBEPBE | 214 | 212 | ||||||||
| PBEPBEultrafine | 214 | 212 | ||||||||
| PBE1PBE | 229 | 227 | ||||||||
| HSEh1PBE | 225 | 224 | ||||||||
| TPSSh | 221 | 219 | ||||||||
| wB97X-D | 229 | 227 | ||||||||
| B97D3 | 201 | 200 | ||||||||
| Moller Plesset perturbation | MP2 | 185 | 185 | 179 | 181 | 233 | 230 | |||
| MP2=FULL | 234 | 231 | ||||||||
| ROMP2 | 233 | 230 | ||||||||
| MP3 | 225 | 220 | ||||||||
| MP3=FULL | 225 | 220 | ||||||||
| MP4 | 221 | 217 | ||||||||
| MP4=FULL | 222 | 218 | ||||||||
| B2PLYP | 221 | 219 | ||||||||
| B2PLYP=FULL | 221 | 219 | ||||||||
| B2PLYP=FULLultrafine | 221 | 219 | ||||||||
| Configuration interaction | CID | 234 | 236 | |||||||
| CISD | 234 | 236 | ||||||||
| Quadratic configuration interaction | QCISD | 224 | 221 | |||||||
| QCISD(T) | 219 | 214 | ||||||||
| QCISD(T)=FULL | 219 | 215 | ||||||||
| Coupled Cluster | CCD | 226 | 223 | |||||||
| CCSD | 224 | 221 | ||||||||
| CCSD=FULL | 222 | |||||||||
| CCSD(T) | 219 | 214 | ||||||||
| CCSD(T)=FULL | 219 | 215 |
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