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Calculated Proton Affinity

20 10 26 10 44
Name Species   Species Name
Neon atom anion Ne- NeH neon hydrogen

Bonding changes

Bond type H-Ne gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
semi-empirical PM6  
composite G4 1742

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 daug-cc-pVTZ
hartree fock HF     5772         3377       1475
density functional BLYP     5502                  
B3LYP               3224        
B3LYPultrafine                     1863  
M06-2X   7839                    
PBE1PBE     5559                  
TPSSh     5553 1993     2917     3964    
wB97X-D   7909 5555 2015   4736   3247 2015 3979 1905  
B97D3 7810   5485 2014   4681   3210   3931 1909  
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 daug-cc-pVTZ
Moller Plesset perturbation MP2     5776   4935     3330        
MP2=FULL                     1904  
MP3       5755                
MP3=FULL     5755 2030                
MP4                     1900  
B2PLYP                   4018    
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 daug-cc-pVTZ

Proton Affinities in kJ/mol
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF                 3377
density functional B3LYP                 3224
PBEPBE                 3209
Moller Plesset perturbation MP2                 3314
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.