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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
sulfate SO4-- HSO4- bisulfate anion

Bonding changes

Bond type O-S changed by -3
Bond type O=S gained 3
Bond type H-O gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2 1837
G3 1840
G3B3 1846
G4 1843
CBS-Q 1838

Proton Affinities in kJ/mol
Methods with standard basis sets
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF 2512 1948 1974 1835 1919 1936 1873 1892 1912 1963 1893 1954 1924 1878  
density functional LSDA 2699 2782 2016 1884 1937 1951 1837 1881 1901 1968   1980 1909    
SVWN   2010     1937           1871        
BLYP 2723 2053 2054 1924 1969 1983 1854 1912 1931 1998   2011 1937    
B3LYP 2667 2019 2029 1895 1953 1968 1859 1904 1923 1986 1894 1993 1931 1863  
B3LYPultrafine         1953                    
B3PW91 2664 2010 2021 1891 1952 1967 1871 1908 1927 1987   1991 1936    
mPW1PW91 2651 2003 2016 1886 1949 1964 1871 1906 1925 1985   1988 1936    
M06-2X     1934   1934                    
PBEPBE 2719 2037 2040 1914 1963 1978 1860 1911 1931 1994   2004 1939    
PBE1PBE         1948                    
HSEh1PBE   2040     1989               1974    
TPSSh                   1991          
wB97X-D     2016   1948   1868   1925   1899 1868 1933   1881
B97D3   2045     1977       1946           1891
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2 2645 2012 2029 1877 1932 1963 1857 1902 1942 1972 1905 2002 1934 1856  
MP2=FULL 2645 2012 2029 1877 1932 1963 1857 1902 1942 1973   2002 1937    
MP3         1933                    
MP4   2024     1941       1952            
B2PLYP                         1931    
Configuration interaction CID   1987 2011 1856 1927     1902              
CISD   1988 2012 1858 1927     1902              
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
Quadratic configuration interaction QCISD   2012 2030 1877 1935 1966 1866 1907 1946 1976          
QCISD(T)         1939                    
Coupled Cluster CCD   2003 2027 1866 1934 1964 1871 1907 1945 1975          
CCSD(T)=FULL         1939                    
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ

Proton Affinities in kJ/mol
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 1791 1879 1794 1883 1812 1815
density functional B3LYP 1838 1902 1836 1902 1863 1869
Moller Plesset perturbation MP2 1819 1881 1817 1881 1843 1848
For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the glossary in section I.C. Predefined means the basis set used is determined by the method.