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Calculated Proton Affinity

15 11 04 06 09
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 G1  
G2MP2  
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) 6-311+G(3df,2p) TZVP Def2TZVPP 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   866 864 875 867 863 857 861 861 867
density functional LSDA 1063 920 920 878 860 864 838 852 851 856   839   858 840   826 828   840
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   852 849 868 854 848 840 844 844 854
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 909 909 879 860 866 847 855 855 860   846   861 845   838 837    
PBEPBE 1046 925 925 892 869 875 850 865 864 868   853 848 868 854   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   921 888 870 877 856 867 868 870   858   871     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   862   876   855       867     856    
STO-3G 3-21G 3-21G* 6-31G 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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z
Moller Plesset perturbation MP2 1078 926 926 887 868 880 765 868 869 865   859 849 874 854 846 839 841 841 854
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   839 929 893 872     873                        
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP Def2TZVPP 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             878 858 760 843 846    
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) 6-311+G(3df,2p) TZVP Def2TZVPP 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)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ 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.