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Calculated Proton Affinity

20 10 26 10 44
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 G4 1843

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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
hartree fock HF         1919 1936 1873 1892 1912 1963   1893 1954 1924 1878   1889
density functional LSDA               1881                  
BLYP             1854 1912                  
B3LYP         1953   1859 1904 1923     1894   1931      
B3LYPultrafine                                  
B3PW91             1871 1908 1927                
mPW1PW91             1871 1906 1925                
M06-2X                                  
PBEPBE             1860 1911                  
PBE1PBE                                  
HSEh1PBE                                  
TPSSh                                  
wB97X-D             1868   1925     1899 1868 1933   1881  
B97D3             1879       1893 1920       1891  
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2         1932   1857 1902 1942     1905   1934 1856    
MP2=FULL             1858 1902 1942         1937      
MP3                                  
MP4                 1952                
B2PLYP                                  
Configuration interaction CID         1927     1902                  
CISD         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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD             1866 1907 1946                
QCISD(T)                                  
Coupled Cluster CCD             1871 1907 1945 1975              
CCSD(T)=FULL                                  
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ daug-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 cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF   1879   1883         1912
density functional B3LYP   1902   1902         1910
PBEPBE                 1916
Moller Plesset perturbation MP2   1881   1881         1911
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.