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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) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVTZ cc-pV(T+d)Z
hartree fock HF     583           592 596       599
ROHF     581                      
density functional BLYP     595                     592
B1B95                           599
B3LYP                 582 586       592
B3LYPultrafine                         582  
B3PW91                           600
mPW1PW91                           602
M06-2X   606 586                      
PBEPBE                   591       598
PBE1PBE     594                      
HSEh1PBE                            
TPSSh     600 592     617         604    
wB97X-D   617 595 588   603     594   588 602 595  
B97D3 629   606 594   613   596       608 598  
3-21G 3-21G* 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-pVTZ cc-pV(T+d)Z
Moller Plesset perturbation MP2     586   585       594 592       597
MP2=FULL                           599
MP3                            
MP3=FULL     589 592                    
MP4                            
B2PLYP     588                 593    
3-21G 3-21G* 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-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) 6-311+G(3df,2p) TZVP Def2TZVPP 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.