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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  
G4  
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) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF         1919 1936 1873 1892 1912 1963   1893 1912 1954 1924 1878  
density functional LSDA               1881                  
BLYP             1854 1912                  
B3LYP         1953   1859 1904 1923     1894 1910   1931    
B3LYPultrafine                                  
B3PW91             1871 1908 1927                
mPW1PW91             1871 1906 1925                
M06-2X                                  
PBEPBE             1860 1911         1916        
PBE1PBE                                  
HSEh1PBE                                  
TPSSh                                  
wB97X-D             1868   1925     1899   1868 1933   1881
B97D3             1879       1893           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 Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2         1932   1857 1902 1942     1905 1911   1934 1856  
MP2=FULL             1857 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 Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-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 Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ

Proton Affinities in kJ/mol
Methods with effective core potentials (select basis sets)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF           1879   1883    
density functional B3LYP           1902   1902    
Moller Plesset perturbation MP2           1881   1881    
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.