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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 | 1951 |
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molecular mechanics | DREIDING | 2087 |
3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
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hartree fock | HF | 1855 | 2066 | 1903 | 2082 | 2067 | 2066 | 2018 | 2041 | 2031 | 2040 | 2038 | 2036 | 2035 | |||
ROHF | 2066 | 2066 | 2082 | 2067 | 2066 | 2018 | 2037 | 2035 | |||||||||
density functional | BLYP | 1684 | 1851 | 1714 | 1855 | 1854 | 1805 | 1838 | 1853 | ||||||||
B3LYP | 1749 | 1918 | 1782 | 1918 | 1921 | 1921 | 1872 | 1921 | 1901 | 1904 | 1913 | 1906 | |||||
B3LYPultrafine | 1911 | ||||||||||||||||
B3PW91 | 1762 | 1936 | 1804 | 1942 | 1943 | 1942 | 1892 | 1928 | 1930 | ||||||||
mPW1PW91 | 1782 | 1961 | 1961 | 1960 | 1908 | 1943 | 1944 | ||||||||||
M06-2X | 2800 | 1989 | 1977 | 1950R | |||||||||||||
PBEPBE | 483 | ||||||||||||||||
PBE1PBE | 1962 | ||||||||||||||||
HSEh1PBE | 1784 | 1963 | 1962 | 1947 | |||||||||||||
B97D3 | 2392 | 2639 | 1877 | 1891R | |||||||||||||
3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 1766 | 1989 | 1807 | 2022 | 2020 | 1991 | 1989 | 1989 | 1970 | 1982 | ||||||
MP2=FULL | 1764 | 2028 | 2026 | 1923 | 1995 | ||||||||||||
MP3=FULL | 1960 | 2005 | |||||||||||||||
MP4 | 1699 | 1933 | 1856 | 1943 | |||||||||||||
B2PLYP | 1957 | 1943 | |||||||||||||||
B2PLYP=FULLultrafine | 1956R | 1941R | 1942R | 1945 | |||||||||||||
Configuration interaction | CID | 1954 | 1882 | 1969 | |||||||||||||
CISD | 1675 | 1945 | 1964 | ||||||||||||||
3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 1665 | 1711 | 1973 | 1971 | 1852 | 1958 | 1943 | |||||||||
QCISD(T) | 1916 | 1966 | 1959 | 1838 | 1934 | 1929 | |||||||||||
Coupled Cluster | CCD | 1688 | 1936 | 1980 | 1978 | 1862 | 1953 | 1950 | |||||||||
CCSD | 1972 | 1971 | 1855 | 1945 | 1943 | ||||||||||||
CCSD=FULL | 1955 | ||||||||||||||||
CCSD(T) | 1965 | 1959 | 1838 | 1934 | 1930 | ||||||||||||
3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 1904 | 2067 | 1906 | 2037 | 1894 | 1881 | |||
density functional | B3LYP | 1765 | 1899 | 1763 | 1879 | 1766 | 1766 | |||
Moller Plesset perturbation | MP2 | 1807 | 1976 | 1806 | 1942 | 1813 | 1795 |
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