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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) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ
hartree fock HF         922           926 927  
density functional LSDA 900     831 830   832            
BLYP         878                
B3LYP                     886 888  
M06-2X     901   894                
PBEPBE                       887  
PBE1PBE         892                
HSEh1PBE         892                
TPSSh         901 902     902        
wB97X-D     924   919 919   923     923   919
B97D3   935     936 936   941   942      
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
Moller Plesset perturbation MP2         911   904            
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) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ

Proton Affinities in kJ/mol
Methods with effective core potentials (select basis sets)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ 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.