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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 | 487 |
|---|---|---|
| composite | G2 | 304 |
| 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-pVTZ | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 179 | 179 | 296 | 304 | 304 | 185 | 193 | 193 | 322 | 189 | 184 | ||||
| density functional | BLYP | 256 | 256 | 402 | 410 | 411 | 247 | 429 | ||||||||
| B3LYP | 236 | 236 | 395 | 403 | 403 | 242 | 275 | 275 | 420 | 248 | ||||||
| B3LYPultrafine | 242 | |||||||||||||||
| B3PW91 | 228 | 228 | 398 | 404 | 404 | 249 | 277 | 277 | 421 | |||||||
| mPW1PW91 | 224 | 224 | 395 | 248 | ||||||||||||
| M06-2X | 462 | 371 | 203R | |||||||||||||
| PBEPBE | 249 | 249 | 409 | 416 | 416 | 258 | 277 | 277 | 433 | |||||||
| PBE1PBE | 401 | |||||||||||||||
| HSEh1PBE | 473 | 404 | 249 | 249 | ||||||||||||
| TPSSh | 415 | 264 | 431 | 262 | ||||||||||||
| wB97X-D | 455 | 396 | 246 | 294 | 239 | 246 | 238 | 237 | ||||||||
| B97D3 | 367 | 396 | 238 | 256 | 236 | 247 | 241 | 238 | 242R | |||||||
| 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-pVTZ | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | 379 | 406 | 405 | 262 | 260 | 260 | 425 | 247 | |||||||
| MP2=FULL | 387 | 415 | 415 | 273 | 268 | 268 | 443 | |||||||||
| MP3=FULL | 361 | 224 | ||||||||||||||
| MP4 | 27876 | 424 | ||||||||||||||
| B2PLYP | 407 | 252 | ||||||||||||||
| B2PLYP=FULLultrafine | 409R | 253R | 255R | 256 | ||||||||||||
| Configuration interaction | CID | 344 | 363 | 232 | 232 | |||||||||||
| CISD | 103 | 103 | 368 | 233 | 233 | |||||||||||
| 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-pVTZ | daug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | 243 | 243 | |||||||||||||
| Coupled Cluster | CCD | 237 | 228 | 228 | 392 | |||||||||||
| CCSD(T) | 231 | 234 | ||||||||||||||
| 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-pVTZ | daug-cc-pVTZ |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 196 | 196 | 199 | 206 | 189 | ||||
| density functional | B3LYP | 247 | 247 | 256 | 259 | 241 | ||||
| PBEPBE | 254 | |||||||||
| Moller Plesset perturbation | MP2 | 252 | 252 | 228 | 275 | 263 |
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