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Calculated Proton Affinity

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Name Species   Species Name
diazirine CH2NN NCNH3+ Cyanamide, protonated

Bonding changes

Bond type C-N changed by -1
Bond type H-C lost 2
Bond type N=N lost 1
Bond type C#N gained 1
Bond type H-N gained 3
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2 822
G3 831
G3B3 835
G4 828
CBS-Q 824

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 1023 1062 1062 1015 876 897 893 889 902 896 905 893 897 886 895
density functional LSDA 928 973 973 924 818 833 823 831 841 835   830 836 821  
SVWN   973     818   823                
BLYP 930 979 979 938 847 862 850 861 870 868   860 866    
B1B95 935 982 982 939 827 820 836 840 850 848   840 846 833 853
B3LYP 948 999 999 954 851 868 858 866 876 872 874 865 872 856 868
B3LYPultrafine         851                   868
B3PW91 943 995 995 953 844 861 854 857 868 864   856 865    
mPW1PW91 946 998 998 955 842 860 853 856 867 863   855 864    
M06-2X     -1304   835                    
PBEPBE 924 970 970 930 831 847 837 844 854 851   843 851    
PBEPBEultrafine         831                    
PBE1PBE         837                    
HSEh1PBE   1081     928   938           948    
TPSSh         831   840           851    
wB97X-D     1006   848   858   871   873 868 869   867
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 1049 1025 1025 987 863 885 874 868 884 878 885 880 874   868
MP2=FULL 1050 1025 1025 987 865 887 875 869 885 884   881 877   872
MP3         858   799                
MP3=FULL         860   873                
MP4   1019     861       881            
B2PLYP         857               874    
Configuration interaction CID   1042 1042 996 865     873              
CISD   1041 1041 996 865     873              
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   1035 1035 993 867 888 878 871       882      
QCISD(T)         860                    
Coupled Cluster CCD   1037 1037 993 865 886 877 871       880      
CCSD(T)         908             876 871 861 865
CCSD(T)=FULL                             869
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 984 863 990 878 1005 1004
density functional B3LYP 922 839 927 850 943 943
Moller Plesset perturbation MP2 947 845 949 852 973 972
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.