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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
Potassium atom K KH+ Potassium hydrogen cation

Bonding changes

Bond type H-K gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G3B3 906

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
hartree fock HF         922         926  
density functional LSDA 900     831 830   832        
SVWN   832     830 830          
BLYP         878            
B3LYP                   886  
M06-2X     894   894            
PBE1PBE         892            
HSEh1PBE         892            
TPSSh         901 902     902    
wB97X-D     924   919 919   923   923 919
B97D3   935     936     941      
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ
Moller Plesset perturbation MP2         911   904     832  
MP3                      
MP3=FULL         910 910          
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ

Proton Affinities in kJ/mol
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF           923
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.