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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
Nitrogen atom N NH+ imidogen cation

Bonding changes

Bond type H-N gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G4 330

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
hartree fock HF                 260 625      
density functional BLYP     450                    
B3LYP                 343 615      
M06-2X   600 318                    
PBEPBE                   443      
PBE1PBE     317                    
HSEh1PBE 608     615               624  
TPSSh     337 339     640         350  
wB97X-D   607 621 617   629     624   617 629 625
B97D3 627   473 473   483   477       480 476
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
Moller Plesset perturbation MP2     614   614       303 626      
MP3                          
MP3=FULL     290 309                  
MP4                       329  
B2PLYP     321                 340  
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
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.