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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
Oxygen atom anion O- OH Hydroxyl radical

Bonding changes

Bond type H-O gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G4 1582

Proton Affinities in kJ/mol
Methods with standard basis sets
STO-3G 3-21G 3-21G* 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         1718         1656        
density functional LSDA 2490 1853 1853 1697                    
SVWN                   1613        
BLYP         1749                  
B3LYP                   1637        
B3LYPultrafine                           1587
M06-2X     1724                      
PBE1PBE         1738                  
TPSSh         1743 1597     1763     1691    
wB97X-D     1847   1735 1595   1721   1645 1595 1689   1601
B97D3   1871     1752     1734           1596
STO-3G 3-21G 3-21G* 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         1719   1699     1653        
MP2=FULL                           1597
MP3           1774                
MP3=FULL         1724 1610                
MP4                           1595
B2PLYP                       1686    
STO-3G 3-21G 3-21G* 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
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.