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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 | PM3 | 2144R |
|---|---|---|
| PM6 | 2211 | |
| composite | G2 | 1645R |
| G3 | 1659R | |
| G3B3 | 1498 | |
| G4 | 1573 | |
| CBS-Q | 1646R |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 1698R | 1662R | 1631R | 1592R | 1653R | 1664R | |||
| ROHF | 1653 | |||||||||
| density functional | LSDA | 1542R | ||||||||
| BLYP | 1482R | 1507R | ||||||||
| B1B95 | 1567R | 1585R | ||||||||
| B3LYP | 1572R | 1535R | 1545R | 1503R | 1541R | 1563R | ||||
| B3LYPultrafine | 1541R | 1563R | ||||||||
| B3PW91 | 1559R | 1578R | ||||||||
| mPW1PW91 | 1574R | 1593R | ||||||||
| M06-2X | 1584R | 1604R | ||||||||
| PBEPBE | 1506R | 1528R | ||||||||
| PBEPBEultrafine | 1506R | 1528R | ||||||||
| PBE1PBE | 1570R | 1589R | ||||||||
| HSEh1PBE | 1567R | 1585R | ||||||||
| TPSSh | 1574R | 1596R | ||||||||
| wB97X-D | 1618R | 1581R | 1563R | 1549R | 1591R | 1614R | ||||
| B97D3 | 1479R | 1502R | ||||||||
| Moller Plesset perturbation | MP2 | 1685R | 1644R | 1555R | 1512R | 1702R | 1679R | |||
| MP2=FULL | 1755R | 1684R | ||||||||
| ROMP2 | 1702 | |||||||||
| MP3 | 1674 | |||||||||
| MP3=FULL | 1716 | |||||||||
| MP4 | 1673 | |||||||||
| MP4=FULL | 1727 | |||||||||
| B2PLYP | 1604R | 1608R | ||||||||
| B2PLYP=FULL | 1621R | 1609R | ||||||||
| B2PLYP=FULLultrafine | 1621R | 1609R | ||||||||
| Configuration interaction | CID | 1673 | 1662 | |||||||
| CISD | 1669 | 1658 | ||||||||
| Quadratic configuration interaction | QCISD | 1658 | 1632 | |||||||
| QCISD(T) | 1652 | 1626 | ||||||||
| QCISD(T)=FULL | 1700 | 1626 | ||||||||
| Coupled Cluster | CCD | 1665 | 1642 | |||||||
| CCSD | 1656 | 1632 | ||||||||
| CCSD=FULL | 1703 | 1634 | ||||||||
| CCSD(T) | 1653 | 1625 | ||||||||
| CCSD(T)=FULL | 1699 | 1625 |
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