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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 | 1964 |
|---|---|---|
| PM3 | 1871 | |
| PM6 | 2188 | |
| composite | G2 | 1926 |
| G3 | 1989 | |
| G3B3 | 1764 | |
| G4 | 1869 | |
| CBS-Q | 1944 |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 1880R | 1910R | 1915R | 1885R | 1979R | 1987R | |||
| ROHF | 1980 | 1987 | ||||||||
| density functional | LSDA | 1844R | ||||||||
| BLYP | 1775R | 1796R | ||||||||
| B1B95 | 1887R | 1902R | ||||||||
| B3LYP | 1771R | 1783R | 1812R | 1780R | 1853R | 1870R | ||||
| B3LYPultrafine | 1853R | 1870R | ||||||||
| B3PW91 | 1873R | 1890R | ||||||||
| mPW1PW91 | 1890R | 1907R | ||||||||
| M06-2X | 1915R | 1938R | ||||||||
| PBEPBE | 1802R | 1823R | ||||||||
| PBEPBEultrafine | 1802R | 1823R | ||||||||
| PBE1PBE | 1886R | 1902R | ||||||||
| HSEh1PBE | 1881R | 1897R | ||||||||
| TPSSh | 1882R | 1899R | ||||||||
| wB97X-D | 1832R | 1853R | 1865R | 1837R | 1902R | 1914R | ||||
| B97D3 | 1784R | 1806R | ||||||||
| Moller Plesset perturbation | MP2 | 1797R | 1820R | 1837R | 1802R | 2016R | 1977R | |||
| MP2=FULL | 2054R | 1978R | ||||||||
| ROMP2 | 2020 | 1980 | ||||||||
| MP3 | 1982 | |||||||||
| MP3=FULL | 2011 | |||||||||
| MP4 | 1972 | |||||||||
| MP4=FULL | 2006 | |||||||||
| B2PLYP | 1919R | 1917R | ||||||||
| B2PLYP=FULL | 1932R | 1917R | ||||||||
| B2PLYP=FULLultrafine | 1932R | 1917R | ||||||||
| Configuration interaction | CID | 1984 | 1962 | |||||||
| CISD | 1978 | 1957 | ||||||||
| Quadratic configuration interaction | QCISD | 1959 | 1920 | |||||||
| QCISD(T) | 1950 | 1908 | ||||||||
| QCISD(T)=FULL | 1978 | 1908 | ||||||||
| Coupled Cluster | CCD | 1969 | 1934 | |||||||
| CCSD | 1959 | 1921 | ||||||||
| CCSD=FULL | 1990 | 1922 | ||||||||
| CCSD(T) | 1950 | 1908 | ||||||||
| CCSD(T)=FULL | 1978 | 1908 |
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