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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 | 2237R |
|---|---|---|
| PM3 | 1909R | |
| PM6 | 1981 | |
| composite | G2 | 2183R |
| G3 | 2183R | |
| G3B3 | 2016 | |
| G3MP2 | 2181 | |
| G4 | 2012 | |
| CBS-Q | 2183R | |
| molecular mechanics | DREIDING | 2913 |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 2000R | 2122R | 2017R | 2126R | 2080R | 2035R | 2125R | ||
| ROHF | 2125 | |||||||||
| density functional | BLYP | 1944R | ||||||||
| B1B95 | 1873 | 1979 | 2029R | |||||||
| B3LYP | 1872R | 1981R | 1877R | 1982R | 1957R | 1915R | 2010R | |||
| B3LYPultrafine | 2010R | |||||||||
| B3PW91 | 2016R | |||||||||
| mPW1PW91 | 2030R | |||||||||
| M06-2X | 2096R | |||||||||
| PBEPBE | 1952R | |||||||||
| PBEPBEultrafine | 1952R | |||||||||
| PBE1PBE | 2024R | |||||||||
| HSEh1PBE | 2020R | |||||||||
| TPSSh | 2034R | |||||||||
| wB97X-D | 1927R | 2021R | 1943R | 2029R | 2001R | 1983R | 2075R | |||
| B97D3 | 1947R | |||||||||
| Moller Plesset perturbation | MP2 | 1907R | 2055R | 1916R | 2051R | 1994R | 1956R | 2103R | ||
| MP2=FULL | 2108R | |||||||||
| ROMP2 | 2106 | |||||||||
| B2PLYP | 2050R | |||||||||
| B2PLYP=FULL | 2051R | |||||||||
| B2PLYP=FULLultrafine | 2051R | |||||||||
| Configuration interaction | CID | 2072 | ||||||||
| CISD | 2065 | |||||||||
| Quadratic configuration interaction | QCISD | 2055 | ||||||||
| QCISD(T) | 2043 | |||||||||
| QCISD(T)=FULL | 2049 | |||||||||
| Coupled Cluster | CCD | 2065 | ||||||||
| CCSD | 2056 | |||||||||
| CCSD=FULL | 2061 | |||||||||
| CCSD(T) | 2044 | |||||||||
| CCSD(T)=FULL | 2050 |
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