National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
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
G3MP2 806
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z
hartree fock HF 1043 906 906 876 867 876 863 869 872 872 866 875 867 863 857 861 861 867
density functional LSDA 1063 920 920 878 860 864 838 852 851 856 839 858 840   826 828   840
SVWN   920     860 864 838 852 851 856 839 858 840   826 828    
BLYP 1039 923 923 890 867 872 844 861 860 866 847 865 850   833 837   850
B1B95 1043 919 919 886 869 842 853 840 865 868 857 868 858   845 849    
B3LYP 1042 920 920 887 868 874 850 863 863 868 852 868 854 848 840 844 844 854
B3LYPultrafine   920     868 874 850 863     852 868 854   840 843    
B3PW91 1046 924 924 892 873 879 859 870 870 873 861 874 862   850 853   862
mPW1PW91 1046 924 923 890 874 881 861 871 870 873 862 875 864   849 854   864
M06-2X 1041 909 860 879 860 866 847 855 855 860 846 861 845   838 837    
PBEPBE 1046 925 925 892 869 875 850 865 864 868 853 868 854   839 842   854
PBEPBEultrafine   925     869 875 850 865     853 868 854   839 842    
PBE1PBE 1049 921 921 889 871 844 857 868 868 871 859 872 860   847 851    
HSEh1PBE 1048 790 921 888 870 877 856 867 868 870 858 871 729   846 850    
TPSSh   923 923 894 875 881 861 871   875 863 876 864   852 855    
wB97X-D 1047 927 927 892 875 881 861 872 872 875 865 876 866 861 852 857 858  
B97D3   932     880       876             856    
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z
Moller Plesset perturbation MP2 1078 926 926 887 868 880   868 869 865 859 874 854 846 839 841 841 854
MP2=FULL 1079 926 926 887 869 880 858 868 870 867 860 875 857 848 840 843 842 857
MP3         872   864       866 879 860          
MP3=FULL   929 929 892 872 884 865 873 875 871 867 879 863   847 851    
MP4   930     871       873   863 878 857   842 844    
MP4=FULL   930     871       874     879 860   843 847    
B2PLYP 1054 920 920 885 867 875 852 864 865 866 854 869 853   839 842    
B2PLYP=FULL 1054 920 920 885 867 875 852 864 865 867 854 870 854   839 842    
B2PLYP=FULLultrafine 1044 914 914 883 868 875 856 866 867 870 858 871 860   847 851    
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z
Quadratic configuration interaction QCISD   931 931 894 872 883 864 872 874 869 866 879 860   846 849    
QCISD(T)         872     871     864 878 858   843 845    
QCISD(T)=FULL         872   863         879 861 852 844 848 847  
QCISD(TQ)         872   863         878 858   843 846    
QCISD(TQ)=FULL         872   863         879 861 852 844 848    
Coupled Cluster CCD   930 930 893 872 884 865 872 875 870 867 879 861   848 850    
CCSD         872         869 866 879 861 854 846 849 850  
CCSD=FULL         873         872 866 880 864 856 847 852 852  
CCSD(T)         872 883 863 872     864 878 858 851 843 845 846  
CCSD(T)=FULL         872           865 879 861 852 844 848 848  
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ 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
wB97X-D 887 873 884 869 883 884
Moller Plesset perturbation MP2 874 858 870 856 871 871
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.