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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) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
hartree fock HF         1792           1734 1737         1765
ROHF         1790                        
density functional LSDA 2292     1757 1776   1746                   1723
BLYP         1798                       1745
B1B95                                 1752
B3LYP                     1710 1714         1750
B3LYPultrafine                               1658  
B3PW91                                 1756
mPW1PW91                                 1756
M06-2X     1853   1782                        
PBEPBE                       1712         1749
PBE1PBE         1796                        
TPSSh         1798 1672     1809         1756      
wB97X-D     1866   1796 1671   1783     1718   1671 1756   1672  
B97D3   1879     1805 1666   1789   1671       1760   1665  
STO-3G 3-21G 3-21G* 6-31G 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 cc-pV(T+d)Z
Moller Plesset perturbation MP2         1793   1779       1729 1722         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) 6-311+G(3df,2p) TZVP Def2TZVPP 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) 6-311+G(3df,2p) TZVP Def2TZVPP 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.