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Calculated Proton Affinity

20 10 26 10 44
Name Species   Species Name
Aminomethylidyne radical CNH2 CH2NH+ Methanimine cation

Bonding changes

Bond type H-N changed by -1
Bond type C-N lost 1
Bond type H-C gained 2
Bond type C=N gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G2 817
G3 819
G3B3 820
G4 821
CBS-Q 818

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 1041 855 855 862 867 869 852 854 858 868   857 858 858 857 847 856 856 856
ROHF   832 832 839 845 847 828 832 835     834 836 835 834 825 833 833  
density functional BLYP 1020 873 873 878 873 875 846 851 855 871   849 856 853          
B1B95 1014 862 862 871 867 867 847 850 853 867   850 854 853   840 849    
B3LYP 1017 867 867 872 869 870 845 849 853 868   848 854 852 850 836 847 848  
B3LYPultrafine         869               854 852   836 847    
B3PW91 1021 864 864 873 870 871 851 853 857 870   855 858 857          
mPW1PW91 1020 862 862 872 869 870 849 852 856 869   853 857 856   843 852    
M06-2X 1009 847 847 855 852 853 830 831 835 851   833 839 834   823 831    
PBEPBE 1027 868 868 877 871 873 848 852 856 870   851 858 854   840 849    
PBEPBEultrafine         872               858 854   840 849    
PBE1PBE 1024 861 861 869 866 866 847 850 853 866   850 855 853   841 849    
HSEh1PBE 1023 861 861 870 867 868 777 849 853 867   850 855 853   841 849    
TPSSh   865 865 878 877 878 858 861   878     867 865   853 861    
wB97X-D     863   868   848   855     853 851 857     854    
B97D3   874     879   857   865   860 860   864     860    
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 1053 855 855 850 842 853 828 824 833 843   833 835 827 822 811 820 819  
MP2=FULL 1053 855 855 851 843 854 829 824 834 846   834 836 836 826 812 828 823  
ROMP2 1076 866 866 864 851 862 837 832 841 851   841 844 835   820      
MP3         851   838                        
MP4   867     853       843     843 845 836   820 829    
MP4=FULL   867     854       844       847 846   821 838    
Configuration interaction CID   867 867 864       836                      
CISD   876 876 875 860     842                      
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   888 888 885 867 878 854 848 858 866   859 860 852   837 846    
QCISD(T)         868             859 861 851   835      
Coupled Cluster CCD   869 869 864 851 862 838 832 843 851   844 844 837   822      
CCSD         866             858 859 851   836 845    
CCSD=FULL         867             859 860 861 851 838 854    
CCSD(T)         868             858 860   845 834 842    
CCSD(T)=FULL         869             859 861 860     852 847  
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 848 855 845 855 852 851     856
density functional B3LYP 844 844 837 841 857 857     849
PBEPBE                 851
Moller Plesset perturbation MP2 820 818 815 817 826 825     824
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.