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Calculated Proton Affinity

20 10 26 10 44
Name Species   Species Name
Hydrazine N2H4 N2H5+ protonated hydrazine

Bonding changes

Bond type H-N changed by +1
Bond type N=N lost 1
Bond type N-N gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G2 818
G3 820
G3B3 821
G4 822
CBS-Q 817

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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
hartree fock HF 1039 906 906 874 875 885 872 877 883 887   876 886 881 878 872 876 876 876
density functional LSDA               853       841         837    
BLYP 1021 919 919 885 875 881 852 869 871 881   856 877 863   847 850    
B1B95 1023 910 910 875 875 838 856 837 870 877   864 875 870   858 861    
B3LYP 1025 916 916 881 875 882 857 870 873 881   860 879 867 861 853 856 857  
B3LYPultrafine   916     875 882 857 870       860 879 867   853 856    
B3PW91 1027 918 918 885 879 886 865 875 878 885   868 883 874   862 865    
mPW1PW91 1027 919 916 883 881 888 867 877 878 885   869 885 877   862 865    
M06-2X 1023 903 903 873 865 872 852 860 863 872   853 870 857   850 849    
PBEPBE 1025 919 919 884 876 882 855 871 873 881   860 878 866   851 855    
PBEPBEultrafine   919     876 882 855 871       860 878 866   851 855    
PBE1PBE 1029 914 914 881 876 876 862 873 876 883   866 881 872   859 863    
HSEh1PBE 1028 914 914 881 875 883 861 872 876 882   865 880 871   858 862    
TPSSh 1021 919 919 889 881 888 867 878 881 888   871 886 877 872 864 868 867  
wB97X-D 1030 922 922 886 881 887 867 877 880 888   872 860 877 874 864 869 870  
B97D3 1024 930 930 898 889 895 870 885 887 894 870 876 891 882 876 867 871 871  
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
Moller Plesset perturbation MP2 1066 924 924 883 873 886 718 872 878 877   867 884 866 858 851 853 852  
MP2=FULL 1066 924 924 884 873 887 862 872 879 879   867 885 868 859 852 856 854  
MP3         878   902         875 889 874          
MP3=FULL   927 927 889 878 892 871 878 885 885   875 890 876   861 866    
MP4   928     877       883     872 889 870   855 857    
MP4=FULL   928     877       883       889 873   856 860    
B2PLYP 1038 917 917 881 873 882 858 870 874 879   862 880 866   852 855    
B2PLYP=FULL 1038 917 917 881 873 883 858 870 875 880   862 880 867   852 855    
B2PLYP=FULLultrafine 1038 917 917 881   883 858 870 875 880   862       852      
Configuration interaction CID   926 926 889 878     879                      
CISD   927 927 889 878     878                      
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   930 930 892 878 891 869 878 885 883   875 890 874   859 863    
QCISD(T)         877     877       873 890 871   857 859    
QCISD(T)=FULL         878   869           890 874 865 857 862    
Coupled Cluster CCD   928 928 890 878 891 871 878 885 884   875 890 875     864    
CCSD         878         883   875 890 874 868 860 863    
CCSD=FULL         878         886   875 890 877 869 861      
CCSD(T)         878 891 868 877 884 882   873 890 872 864 857 859 859  
CCSD(T)=FULL         878             874 890 874 865 857 862    
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ

Proton Affinities in kJ/mol
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF 871 871 870 872 866 866      
density functional B3LYP 873 868 870 866 872 872      
PBEPBE                  
wB97X-D 883 879 880 877 880 880      
Moller Plesset perturbation MP2 872 862 869 862 869 869      
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.