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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) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF         1718           1656 1663        
density functional LSDA 2490 1853 1853 1697                        
BLYP         1749                      
B3LYP                     1637 1644        
B3LYPultrafine                               1587
M06-2X     1834                          
PBEPBE                       1647        
PBE1PBE         1738                      
TPSSh         1743 1597     1763         1691    
wB97X-D     1847   1735 1595   1721     1645   1595 1689   1601
B97D3   1871     1752 1594   1734   1605       1698   1596
STO-3G 3-21G 3-21G* 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         1719   1699       1653 1655        
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) 6-311+G(3df,2p) TZVP Def2TZVPP 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.