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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 | 1901 |
|---|---|---|
| PM3 | 2244 | |
| PM6 | 1811 | |
| composite | G2 | 2093 |
| G3 | 2093 | |
| G3B3 | 1921 | |
| G3MP2 | 2093 | |
| G4 | 1919 | |
| CBS-Q | 2085 | |
| molecular mechanics | DREIDING | 1591 |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 1935 | 2061 | 1919 | 2042 | 1922 | 1922 | 2077 | ||
| ROHF | 2092 | |||||||||
| density functional | LSDA | 1894 | ||||||||
| BLYP | 1833 | |||||||||
| B1B95 | 1804 | 1933 | 1935 | |||||||
| B3LYP | 1781 | 1884 | 1771 | 1867 | 1784 | 1785 | 1914 | |||
| B3LYPultrafine | 1914 | |||||||||
| B3PW91 | 1920 | |||||||||
| mPW1PW91 | 1936 | |||||||||
| M06-2X | 1975 | |||||||||
| PBEPBE | 1844 | |||||||||
| PBEPBEultrafine | 1844 | |||||||||
| PBE1PBE | 1934 | |||||||||
| HSEh1PBE | 1932 | |||||||||
| TPSSh | 1879 | |||||||||
| wB97X-D | 1808 | 1898 | 1801 | 1887 | 1807 | 1808 | 1928 | |||
| B97D3 | 1822 | |||||||||
| Moller Plesset perturbation | MP2 | 1834 | 1905 | 1827 | 1887 | 1843 | 1842 | 1906 | ||
| MP2=FULL | 1914 | |||||||||
| ROMP2 | 1847 | |||||||||
| MP3 | 2012 | |||||||||
| MP3=FULL | 2021 | |||||||||
| MP4 | 1846 | |||||||||
| MP4=FULL | 1855 | |||||||||
| B2PLYP | 1871 | |||||||||
| B2PLYP=FULL | 1874 | |||||||||
| B2PLYP=FULLultrafine | 1874 | |||||||||
| Configuration interaction | CID | 2008 | ||||||||
| CISD | 1979 | |||||||||
| Quadratic configuration interaction | QCISD | 1888 | ||||||||
| QCISD(T) | 1848 | |||||||||
| QCISD(T)=FULL | 1859 | |||||||||
| QCISD(TQ) | 1891 | |||||||||
| QCISD(TQ)=FULL | 1901 | |||||||||
| Coupled Cluster | CCD | 1983 | ||||||||
| CCSD | 1926 | |||||||||
| CCSD=FULL | 1936 | |||||||||
| CCSD(T) | 1872 | |||||||||
| CCSD(T)=FULL | 1884 |
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