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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 | 263 |
|---|---|---|
| composite | G3B3 | 301 |
| G4 | 278 |
| 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 | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 252 | 263 | 249 | 267 | 267 | 259 | 262 | 262 | 272 | 263 | 252 | |||
| density functional | LSDA | 353 | 268 | 280 | 263 | 292 | 292 | 283 | 293 | 293 | 302 | ||||
| BLYP | 245 | 259 | 242 | 266 | 265 | 256 | 263 | 263 | 272 | ||||||
| B1B95 | 293 | ||||||||||||||
| B3LYP | 253 | 265 | 250 | 273 | 273 | 264 | 269 | 269 | 280 | 255 | |||||
| B3LYPultrafine | 273 | ||||||||||||||
| B3PW91 | 252 | 264 | 249 | 274 | 274 | 265 | 271 | 271 | 281 | ||||||
| mPW1PW91 | 255 | 267 | 276 | 276 | 267 | 273 | 273 | 284 | |||||||
| M06-2X | 286 | 298 | 282R | ||||||||||||
| PBEPBE | 250 | 263 | 246 | 271 | 271 | 262 | 271 | 271 | 279 | ||||||
| PBEPBEultrafine | 271 | ||||||||||||||
| PBE1PBE | 278 | ||||||||||||||
| HSEh1PBE | 280 | 271 | |||||||||||||
| TPSSh | 275 | 267 | 284 | ||||||||||||
| wB97X-D | 276 | 263 | 246 | 276 | 263 | 246 | |||||||||
| B97D3 | 246 | 269 | 256 | 259 | 258 | dnf | |||||||||
| 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 | ||
| Moller Plesset perturbation | MP2 | 253 | 281 | 243 | 274 | 274 | 263 | 275 | 275 | 283 | 265 | ||||
| MP2=FULL | 247 | 261 | 243 | 274 | 274 | 263 | 276 | 276 | 283 | ||||||
| MP3 | 274 | ||||||||||||||
| MP3=FULL | 274 | 264 | |||||||||||||
| MP4 | 253 | 273 | |||||||||||||
| B2PLYP | 275 | ||||||||||||||
| Configuration interaction | CID | 254 | 283 | 244 | 273 | 273 | |||||||||
| CISD | 254 | 282 | 243 | 273 | 273 | ||||||||||
| 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 | ||
| Quadratic configuration interaction | QCISD | 253 | 283 | 242 | 273 | 273 | 263 | 274 | |||||||
| QCISD(T) | 273 | ||||||||||||||
| Coupled Cluster | CCD | 254 | 284 | 243 | 274 | 274 | 263 | 274 | |||||||
| CCSD | 273 | ||||||||||||||
| CCSD(T) | 273 | ||||||||||||||
| CCSD(T)=FULL | 273 | ||||||||||||||
| 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 |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 242 | 244 | 258 | 265 | 267 | ||||
| density functional | B1B95 | 238 | ||||||||
| B3LYP | 237 | 239 | 258 | 265 | 272 | |||||
| PBEPBE | 273 | |||||||||
| Moller Plesset perturbation | MP2 | 240 | 241 | 254 | 262 | 301 |
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