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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
Imidogen anion NH- NH2 Amino radical

Bonding changes

Bond type H-N changed by +1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G4 1634

Proton Affinities in kJ/mol
Methods with standard basis sets
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
hartree fock HF         1792         1734         1765
ROHF         1790                    
density functional LSDA 2292     1757 1776   1746               1723
SVWN                   1681          
BLYP         1798                   1745
B1B95                             1752
B3LYP                   1710         1750
B3LYPultrafine                           1658  
B3PW91                             1756
mPW1PW91                             1756
M06-2X     1782   1782                    
PBEPBE                             1749
PBE1PBE         1796                    
TPSSh         1798 1672     1809     1756      
wB97X-D     1866   1796 1671   1783   1718 1671 1756   1672  
B97D3   1879     1805     1789           1665  
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
Moller Plesset perturbation MP2         1793   1779     1729         1758
MP2=FULL                         1656    
MP3           1801                  
MP3=FULL         1798 1690                  
B2PLYP                       1753      
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
Quadratic configuration interaction QCISD                             1765
QCISD(T)                             1764
Coupled Cluster CCD                             1765
CCSD(T)                             1764
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
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.