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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
Nitrogen atom anion N- NH Imidogen

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 1629

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-pVDZ aug-cc-pVTZ
hartree fock HF     1789           1728 1731        
density functional BLYP     1800                      
B3LYP                 1702 1706        
B3LYPultrafine                           1646
M06-2X   1870                        
PBEPBE                   1706        
PBE1PBE     1793                      
TPSSh     1799 1664     1811         1751    
wB97X-D   1876 1791 1656   1774     1709   1656 1747   1659
B97D3 1899   1807 1656   1786   1663       1757   1656
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-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2     1786   1768       1728 1720        
MP2=FULL                           1683
MP3       1816                    
MP3=FULL     1792 1679                    
B2PLYP                       1746    
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-pVDZ 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.