National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
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III.D.11.

Calculated Proton Affinity

Name Species   Species Name
Ammonia NH3 NH4+ ammonium cation

Bonding changes

Bond type H-N changed by +1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G2 805
G3 807
G3B3 809
G4 809
CBS-Q 805

Proton Affinities in kJ/mol
Methods with standard basis sets
STO-3G 3-21G 3-21G* 6-31G 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 1043 906 906 876 867 876 863 869 872 872 866 875 867 857 861 867
density functional LSDA 1063 920 920 878 860 864 838 852 851 856   858 840 826   840
SVWN   920     860   838       839          
BLYP 1039 923 923 890 867 872 844 861 860 866   865 850     850
B3LYP 1042 920 920 887 868 874 850 863 863 868 852 868 854 840 844 854
B3LYPultrafine         868                   843  
B3PW91 1046 924 924 892 873 879 859 870 870 873   874 862     862
mPW1PW91 1046 924 923 890 874 881 861 871 870 873   875 864     864
M06-2X     860   860                      
PBEPBE 1046 925 925 892 869 875 850 865 864 868   868 854     854
PBE1PBE         871                      
HSEh1PBE   790     738   725           729      
TPSSh         875   861     875     864      
wB97X-D     927   875       872       866   857  
STO-3G 3-21G 3-21G* 6-31G 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 1078 926 926 887 868 880   868 869 865 859 874 854 839   854
MP2=FULL 1079 926 926 887 869 880 858 868 870 867   875 857     857
MP3         872                      
MP3=FULL         872   865                  
MP4   930     871       873       726      
B2PLYP         867               853      
Configuration interaction CID   929 929 892 873     873                
CISD     929 893 872     873                
STO-3G 3-21G 3-21G* 6-31G 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   931 931 894 872 883 864 872 874 869            
QCISD(T)         872                      
Coupled Cluster CCD   930 930 893 872 884 865 872 875 870            
CCSD         872                      
CCSD(T)         872                      
CCSD(T)=FULL         872                      
STO-3G 3-21G 3-21G* 6-31G 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

Proton Affinities in kJ/mol
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 871 862 871 863 867 867
density functional B3LYP 876 860 872 857 875 875
Moller Plesset perturbation MP2 874 858 870 856 870 871
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.