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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
Hydroxyl radical OH H2O+ water cation

Bonding changes

Bond type H-O changed by +1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G4 564

Proton Affinities in kJ/mol
Methods with standard basis sets
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ cc-pV(T+d)Z
hartree fock HF     583         592       599
ROHF     581                  
density functional SVWN 620   587 570       573        
BLYP     595                 592
B1B95                       599
B3LYP               582       592
B3LYPultrafine                     582  
B3PW91                       600
mPW1PW91                       602
M06-2X   586 586                  
PBEPBE                       598
PBE1PBE     594                  
HSEh1PBE 570   544 536           548    
TPSSh     600 592     617     604    
wB97X-D   617 595 588   603   594 588 602 595  
B97D3 629   606     613         598  
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ cc-pV(T+d)Z
Moller Plesset perturbation MP2     586   585     594       597
MP2=FULL                       599
MP3                        
MP3=FULL     589 592                
MP4                   550    
B2PLYP     588             593    
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ cc-pV(T+d)Z
Quadratic configuration interaction QCISD                       601
QCISD(T)                       601
Coupled Cluster CCD                       601
CCSD(T)                       601
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ cc-pV(T+d)Z
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.