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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
N-methylmethanimine CH2NCH3 C2H5NH+ Protonated Aziridine

Bonding changes

Bond type C-N changed by +1
Bond type H-C changed by -1
Bond type C=N lost 1
Bond type C-C gained 1
Bond type H-N gained 2
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2 805
G3 805
G3B3 808
G4 809
CBS-Q 804

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 1059 884 884 877 864 880 872 861 873 878 870 867 871 865 869
density functional LSDA 1042 872 872 865 857 868 853 844 854 869   855 853 849  
BLYP 1003 858 858 849 839 852 834 829 839 853   838 836    
B1B95 1030 880 880 874 865 848 867 858 869 880   866 868   870
B3LYP 1019 868 868 862 851 864 850 842 853 864 847 851 850 846 847
B3LYPultrafine         851                   847
B3PW91 1029 885 885 879 869 882 871 861 872 882   869 871    
mPW1PW91 1033 888 888 882 872 886 874 865 876 886   872 875    
M06-2X     -1073                        
PBEPBE 1019 873 873 866 857 871 856 849 859 871   856 857    
PBE1PBE         871                    
TPSSh         868   869           870    
wB97X-D     895   875   876   877   874 863 876   874
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 1031 864 864 852 855 875 860 851 865 870 858 858 859 845 852
MP2=FULL 1032 864 864 852 856 876 861 852 866 875   859 863 846  
MP3         863   706                
MP3=FULL         864   871                
MP4   865     851       862            
B2PLYP                         851    
Configuration interaction CID   879 879 870 868     865              
CISD   879 879 869 866     864              
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   871 871 859 858 877 864 854       860      
QCISD(T)         852                    
Coupled Cluster CCD   871 871 860 861 880 868 858       864      
CCSD         681                    
CCSD(T)         889             856 858 843  
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 877 862 877 860 874 874
density functional B3LYP 867 852 859 844 863 863
Moller Plesset perturbation MP2 855 852 850 848 847 847
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.