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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 | PM6 | 240 |
|---|
| STO-3G | 3-21G | 3-21G* | ||
|---|---|---|---|---|
| hartree fock | HF | 315R | 244R | 293R |
| ROHF | 245 | 292 | ||
| density functional | BLYP | 258R | 202R | 241R |
| B1B95 | 284R | 273R | 273R | |
| B3LYP | 274R | 215R | 258R | |
| B3LYPultrafine | 215R | |||
| B3PW91 | 279R | 222 | 267 | |
| mPW1PW91 | 283R | 226R | 271R | |
| M06-2X | 275R | 237R | 282R | |
| PBEPBE | 268R | 211R | 255R | |
| PBEPBEultrafine | 211R | |||
| PBE1PBE | 285R | 272R | 272R | |
| HSEh1PBE | 283R | 223R | 269R | |
| TPSSh | 277R | 219R | 265R | |
| wB97X-D | 287R | 235R | 279R | |
| B97D3 | 266R | 205R | 245R | |
| STO-3G | 3-21G | 3-21G* | ||
| Moller Plesset perturbation | MP2 | 189R | 254R | |
| MP2=FULL | 188R | 255R | ||
| ROMP2 | 266 | 251 | 251 | |
| B2PLYP | 203R | 255R | ||
| B2PLYP=FULL | 202R | 255R | ||
| B2PLYP=FULLultrafine | 202R | 255R | ||
| Configuration interaction | CID | 214 | 273 | |
| CISD | 212 | 272 | ||
| STO-3G | 3-21G | 3-21G* | ||
| Quadratic configuration interaction | QCISD | 204 | 264 | |
| Coupled Cluster | CCD | 207 | 265 | |
| STO-3G | 3-21G | 3-21G* |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 252R | 252R | 249R | 256R | 287R | 285R | |||
| ROHF | 287 | 285 | ||||||||
| density functional | LSDA | 257R | ||||||||
| BLYP | 233R | 232R | ||||||||
| B1B95 | 264R | 263R | ||||||||
| B3LYP | 222R | 222R | 220R | 228R | 250R | 249R | ||||
| B3LYPultrafine | 250R | 249R | ||||||||
| B3PW91 | 259R | 258R | ||||||||
| mPW1PW91 | 263R | 262R | ||||||||
| M06-2X | 273R | 272R | ||||||||
| PBEPBE | 246R | 245R | ||||||||
| PBEPBEultrafine | 246R | 245R | ||||||||
| PBE1PBE | 264R | 263R | ||||||||
| HSEh1PBE | 261R | 260R | ||||||||
| TPSSh | 256R | 255R | ||||||||
| wB97X-D | 237R | 237R | 241R | 251R | 270R | 269R | ||||
| B97D3 | 237R | 236R | ||||||||
| Moller Plesset perturbation | MP2 | 194R | 194R | 190R | 199R | 256R | 255R | |||
| MP2=FULL | 256R | 255R | ||||||||
| ROMP2 | 250 | 249 | ||||||||
| MP3 | 261 | |||||||||
| MP3=FULL | 261 | |||||||||
| MP4 | 249 | |||||||||
| MP4=FULL | 249 | |||||||||
| B2PLYP | 249R | 248R | ||||||||
| B2PLYP=FULL | 249R | 248R | ||||||||
| B2PLYP=FULLultrafine | 249R | 248R | ||||||||
| Configuration interaction | CID | 277 | 282 | |||||||
| CISD | 276 | 281 | ||||||||
| Quadratic configuration interaction | QCISD | 264 | 263 | |||||||
| QCISD(T) | 254 | 251 | ||||||||
| QCISD(T)=FULL | 255 | 252 | ||||||||
| Coupled Cluster | CCD | 267 | 266 | |||||||
| CCSD | 265 | 264 | ||||||||
| CCSD=FULL | 265 | 264 | ||||||||
| CCSD(T) | 255 | 252 | ||||||||
| CCSD(T)=FULL | 255 | 253 |
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