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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 | 2111 |
|---|
| STO-3G | 3-21G | 3-21G* | ||
|---|---|---|---|---|
| hartree fock | HF | 2346R | 1943R | 2015R |
| ROHF | 1977 | 2021 | ||
| density functional | BLYP | 2061R | 1784R | 1829R |
| B1B95 | 2151R | 1930R | 1930R | |
| B3LYP | 2146R | 1841R | 1890R | |
| B3LYPultrafine | 1841R | |||
| B3PW91 | 2151R | 1855 | 1907 | |
| mPW1PW91 | 2170R | 1870R | 1924R | |
| M06-2X | 2251R | 1887R | 1975R | |
| PBEPBE | 2073R | 1804R | 1855R | |
| PBEPBEultrafine | 1804R | |||
| PBE1PBE | 2169R | 1923R | 1923R | |
| HSEh1PBE | 2160R | 1864R | 1918R | |
| TPSSh | 2164R | 1858R | 1912R | |
| wB97X-D | 2174R | 1873R | 1929R | |
| B97D3 | 2080R | 1780R | 1832R | |
| STO-3G | 3-21G | 3-21G* | ||
| Moller Plesset perturbation | MP2 | 1904R | 1933R | |
| MP2=FULL | 1904R | 1932R | ||
| ROMP2 | 2261 | 1957 | 1957 | |
| B2PLYP | 1864R | 1917R | ||
| B2PLYP=FULL | 1864R | 1917R | ||
| B2PLYP=FULLultrafine | 1864R | 1917R | ||
| Configuration interaction | CID | 1831 | 1870 | |
| CISD | 1778 | 1858 | ||
| STO-3G | 3-21G | 3-21G* | ||
| Quadratic configuration interaction | QCISD | 1768 | 1834 | |
| Coupled Cluster | CCD | 1826 | 1850 | |
| STO-3G | 3-21G | 3-21G* |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 1954R | 1976R | 1930R | 1972R | 2026R | 2029R | |||
| ROHF | 2030 | 2033 | ||||||||
| density functional | LSDA | 1891R | ||||||||
| BLYP | 1825R | 1826R | ||||||||
| B1B95 | 1932R | 1929R | ||||||||
| B3LYP | 1867R | 1877R | 1854R | 1896R | 1896R | 1897R | ||||
| B3LYPultrafine | 1896R | 1897R | ||||||||
| B3PW91 | 1917R | 1918R | ||||||||
| mPW1PW91 | 1934R | 1936R | ||||||||
| M06-2X | 1960R | 1961R | ||||||||
| PBEPBE | 1854R | 1854R | ||||||||
| PBEPBEultrafine | 1854R | 1854R | ||||||||
| PBE1PBE | 1931R | 1931R | ||||||||
| HSEh1PBE | 1925R | 1926R | ||||||||
| TPSSh | 1921R | 1921R | ||||||||
| wB97X-D | 1947R | 1965R | 1914R | 1959R | 1978R | 1989R | ||||
| B97D3 | 1839R | 1840R | ||||||||
| Moller Plesset perturbation | MP2 | 1906R | 1924R | 1892R | 1926R | 2010R | 2007R | |||
| MP2=FULL | 2019R | 2029R | ||||||||
| ROMP2 | 2028 | 2032 | ||||||||
| MP3 | 1982 | |||||||||
| MP3=FULL | 1992 | |||||||||
| MP4 | 1961 | |||||||||
| MP4=FULL | 1973 | |||||||||
| B2PLYP | 1946R | 1947R | ||||||||
| B2PLYP=FULL | 1949R | 1953R | ||||||||
| B2PLYP=FULLultrafine | 1949R | 1953R | ||||||||
| Configuration interaction | CID | 1988 | 2016 | |||||||
| CISD | 1981 | 2013 | ||||||||
| Quadratic configuration interaction | QCISD | 1954 | 1960 | |||||||
| QCISD(T) | 1937 | 1940 | ||||||||
| QCISD(T)=FULL | 1949 | 1962 | ||||||||
| Coupled Cluster | CCD | 1967 | 1968 | |||||||
| CCSD | 1955 | 1961 | ||||||||
| CCSD=FULL | 1967 | 1981 | ||||||||
| CCSD(T) | 1938 | 1940 | ||||||||
| CCSD(T)=FULL | 1949 | 1961 |
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