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Calculated Proton Affinity

20 10 26 10 44
Name Species   Species Name
hydroxymethylimine HOCHNH H2CONH2+ protonated formamide

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 825
G3 826
G3B3 827
G4 827
CBS-Q 823

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 1076 924 924 904 907 904 889 890 898 908   890 901 898 895 886 893 894 893
density functional LSDA 1063 902 902 877 862 870 844 850 857 873   846 866 853   841 845    
BLYP 1053 913 913 889 877 886 856 867 874 890   860 882 869          
B1B95 1054 914 914 894 879 879 868 874 880 893   871 885 878   865      
B3LYP 1057 915 915 893 880 890 864 872 879 893   867 885 875 871 861 867 868  
B3LYPultrafine         880               885 875   861 867    
B3PW91 1058 918 918 897 884 893 872 877 884 897   875 889 882          
mPW1PW91 1059 917 917 897 883 894 872 877 885 897   876 889 883   870 876    
M06-2X 1055 904 904 885 868 878 858 861 867 882   858 874 863   856 856    
PBEPBE 1056 911 911 890 877 886 860 868 876 889   863 881 871   857 862    
PBEPBEultrafine         877               881 871   857 862    
PBE1PBE 1061 915 915 895 881 881 870 875 882 894   872 887 880   867 872    
HSEh1PBE 1060 915 915 894 880 890   874 882 894   872 887 879   866 872    
TPSSh                   897                  
wB97X-D     926   888   876   888     880 876 888     881    
B97D3   922     890   875   890   877 879   887     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
Moller Plesset perturbation MP2 1079 910 910 877 864 883 858 862 873 878   861 880 865 857 848 852 852  
MP2=FULL 1079 910 910 877 865 884 859 862 874 881   861 880 868 859 848 855 855  
MP3         873   871                        
MP4   914     869       879     866 885 869   853 856    
MP4=FULL   914     870       879       886 873   854 860    
Configuration interaction CID   919 919 891 880                            
CISD   920 920 892 880     879                      
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   918 918 887 875 894 870 872 885 889   873 890 878   861 867    
QCISD(T)         871             869 887 872   855 860    
Coupled Cluster CCD   913 913 883 873 892 870 871 884 888   873 889 877   861 867    
CCSD         874             873 890 877 871 861 867    
CCSD=FULL         875             874 891 881   862 870    
CCSD(T)         871             869 887 872 865 855 860    
CCSD(T)=FULL         871             869 888 876 867 856 864    
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 896 881 895 881 899 899     895
density functional B3LYP 880 866 878 864 886 886     871
PBEPBE                 867
Moller Plesset perturbation MP2 864 850 859 847 866 866     859
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.