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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) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF 1023 1062 1062 1015 876 897 893 889 902 896   905 897 893 897 886 895
density functional LSDA         818                        
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   874 870 865 872 856 868
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     1000   835                        
PBEPBE 924 970 970 930 831 847 837 844 854 851     848 843 851    
PBEPBEultrafine         831                        
PBE1PBE         837                        
HSEh1PBE   910     749   759               771    
TPSSh         831   840               851    
wB97X-D     1006   848   858   871     873   868 869   867
B97D3                     868            
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 aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2 1049 1025 1025 987 863 885 874 868 884 878   885 874 880 874   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) 6-311+G(3df,2p) TZVP Def2TZVPP 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) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ

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         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.