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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
Urea NH2CONH2 H2NCOHNH2+ urea, protonated

Bonding changes

Bond type C=O lost 1
Bond type H-O gained 1
Bond type O-C gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2 817
G3 821
G3B3 831
G4 829
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) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF 1133 911 911 885 880 900 882 874 893 906 883 899 895 883 889
density functional LSDA 1109 896 896 863 866 880 847 846 863 884 848 878 861 848 851
SVWN   896     866 880 847 846 863 884   878 861 848 851
BLYP 1109 908 908 878 881 895 857 862 878 898 860 891 874 857 861
B1B95 1105 905 905 879 879 879 868 867 884 900 870 893 883 870 878
B3LYP 1110 907 907 879 880 895 863 864 881 900 865 893 879 864 869
B3LYPultrafine   908     880 895 863 865     865 893 879 864 868
B3PW91 1110 907 907 881 882 897 871 868 886 903 873 896 886 872 882
mPW1PW91 1111 907 907 880 881 897 871 868 886 903 874 895 886 872 878
M06-2X 1108 898 -2384 874 872 888 862 857 874 898 860 887 877 864 869
PBEPBE 1110 904 904 876 878 893 860 863 880 898 864 891 877 861 865
PBEPBEultrafine   904     878 894 860 863     864 891 877 860 865
PBE1PBE 1113 904 904 878 879 879 868 866 884 901 871 893 884 870 875
HSEh1PBE 1112 905 905 878 879 895 868 866 883 900 870 893 883 869 874
TPSSh   906 906 881 883 898 870 870     874 896 886 872 876
wB97X-D 1111 911 911 884 887 899 877 870 891 905 876 897 893 874 885
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 aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2 1141 902 902 864 865 888 858 854 882 889 865 889 872 851 861
MP2=FULL 1142 902 902 864 864 889 858 854 883 890 865 890 874 852 864
MP3         879   877       885 905 889    
MP3=FULL   919 919 884 879 904 877 871 899 900 885 905 892 871 879
MP4   906     869       887   870 895 875 855 859
MP4=FULL   906     869       888     895 879 856  
B2PLYP 1120 903 903 872 874 891 860 860 880 895 864 890 878 858 867
B2PLYP=FULL 1120 903 903 872 873 891 860 860 880 893 864 890 876 858 863
B2PLYP=FULLultrafine 1119 908 908 881 881 898 872 870 887 903 874 896 886 873 878
Configuration interaction CID   917 917 883 879     870              
CISD   916 916 882 878     870              
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 aug-cc-pVDZ aug-cc-pVTZ
Quadratic configuration interaction QCISD   916 916 879 875 900 872 866 894 897 878 900 887 865 709
QCISD(T)         875     864     876 900 882 862 866
QCISD(T)=FULL         875   870         900   862  
Coupled Cluster CCD   918 918 881 883 902 874 868 896 898 881 903 887 869  
CCSD         877         898 880 902 888 867  
CCSD=FULL         882         900 880 902 894 868  
CCSD(T)         875 900   865     877 900 882 862 866
CCSD(T)=FULL         875           877 901 885 863  
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 aug-cc-pVDZ aug-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
hartree fock HF 880 871 878 871 882 881
density functional B3LYP 867 866 865   871 871
wB97X-D 878 875 874 873 879 879
Moller Plesset perturbation MP2 850 848 846 846 851 851
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.