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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) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF     1501         1447        
density functional SVWN               1458        
BLYP     1580                  
B3LYP               1488        
B3LYPultrafine                       1646
M06-2X   1566                    
PBE1PBE     1548                  
TPSSh     1550 1425     1563     1511    
wB97X-D   1645 1567 1442   1556   1494 1442 1532   1448
B97D3 1652   1570     1556           1433
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2     1541   1526     1493        
MP2=FULL                       1462
MP3                        
MP3=FULL     1555 1452                
B2PLYP                   1529    
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP 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.