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Calculated Proton Affinity

15 11 04 06 09
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 G1  
G2MP2  
G2 818
G3 819
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF 1039 906 906 874 875 885 872 877 883 887   876   886 881 878 872 875 876
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 919 916 883 880 888 867 877 878 885   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 930 930 898 888 895 870 885 887 894 870 876   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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Moller Plesset perturbation MP2 1066 924 924 883 873 886 718 872 878 877   866   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         877   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 1030 911 911 878 875 883 863 873 877 884   867   882 873   861 864  
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ

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         871 871 870 872 866 866
density functional B3LYP         873 868 870 866 872 872
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.