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Calculated Proton Affinity

20 10 26 10 44
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
semi-empirical PM3  
composite G4 1648

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 cc-pVDZ cc-pVTZ aug-cc-pVTZ daug-cc-pVTZ
hartree fock HF     1501           1447       1318
density functional BLYP     1580                    
B3LYP                 1488        
B3LYPultrafine                       1646  
M06-2X   1642                      
PBE1PBE     1548                    
TPSSh       1425     1811       1511    
wB97X-D   1645 1567 1442   1556     1494 1442 1532 1448  
B97D3 1653   1570 1432   1556   1441 1490   1530 1433  
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2     1541   1526       1494        
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) 6-311+G(3df,2p) 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                 1451
density functional B3LYP                 1493
PBEPBE                 1480
Moller Plesset perturbation MP2                 1494
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.