return to home page Computational Chemistry Comparison and Benchmark DataBase Release 19 (April 2018) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Ions > Proton Affinity > Calculated Proton affinity OR Calculated > Energy > Ion > Calculated Proton affinity

Calculated Proton Affinity

15 11 04 06 09
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
composite G1  
G2MP2  
G4  

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 Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVTZ
hartree fock HF     5772         3377 3377      
density functional BLYP     5502                  
B3LYP               3224 3224      
B3LYPultrafine                       1863
M06-2X   7839                    
PBEPBE                 3209      
PBE1PBE     5559                  
TPSSh     5553 1993     2917       3964  
wB97X-D   7909 5555 2015   4736   3247   2015 3979 1905
B97D3 7810   5485 2014   4681         3931 1909
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVTZ
Moller Plesset perturbation MP2     5776   4935     3330 3314      
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 Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVTZ
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.