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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 | 1653 |
|---|---|---|
| PM6 | 1496 | |
| composite | G2 | 1589 |
| G3 | 1589 | |
| G3B3 | 1383 | |
| G3MP2 | 1589R | |
| G4 | 1396 | |
| CBS-Q | 1589 | |
| molecular mechanics | DREIDING | 1308 |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 1404R | 1558R | 1408R | 1555R | 1419R | 1456R | 1590R | ||
| density functional | BLYP | 1325R | ||||||||
| B1B95 | 1226 | 1374 | 1435R | |||||||
| B3LYP | 1215R | 1361R | 1226R | 1360R | 1233R | 1271R | 1405R | |||
| B3LYPultrafine | 1405R | |||||||||
| B3PW91 | 1414R | |||||||||
| mPW1PW91 | 1431R | |||||||||
| M06-2X | 1471R | |||||||||
| PBEPBE | 1340R | |||||||||
| PBEPBEultrafine | 1340R | |||||||||
| PBE1PBE | 1429R | |||||||||
| HSEh1PBE | 1426R | |||||||||
| TPSSh | 1388R | |||||||||
| wB97X-D | 1274R | 1406R | 1285R | 1409R | 1291R | 1325R | 1469R | |||
| B97D3 | 1337R | |||||||||
| Moller Plesset perturbation | MP2 | 800R | 1120R | 816R | 1122R | 817R | 873R | 1192R | ||
| MP2=FULL | 1201R | |||||||||
| B2PLYP | 1309R | |||||||||
| B2PLYP=FULL | 1311R | |||||||||
| B2PLYP=FULLultrafine | 1311R | |||||||||
| Configuration interaction | CID | 1467 | ||||||||
| CISD | 1455 | |||||||||
| Quadratic configuration interaction | QCISD | 1376 | ||||||||
| QCISD(T) | 1321 | |||||||||
| QCISD(T)=FULL | 1327 | |||||||||
| Coupled Cluster | CCD | 1407 | ||||||||
| CCSD | 1389 | |||||||||
| CCSD=FULL | 1398 | |||||||||
| CCSD(T) | 1321 | |||||||||
| CCSD(T)=FULL | 1332 |
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