return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Ions > Proton Affinity > Calculated Proton affinity OR Calculated > Energy > Ion > Calculated Proton affinity

Calculated Proton Affinity

20 10 26 10 44
Name Species   Species Name
cyclopropene C3H4 C3H5+ Allyl cation

Bonding changes

Bond type C-C changed by -1
Bond type H-C changed by +1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G2 826
G3 826
G3B3 826
G4 826
CBS-Q 822

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 aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
hartree fock HF 1047 964 964 974 938 942 936 934 936 939   935 936 934 936 934 934
density functional BLYP 1006 917 917 921 898 901 885 883 883 896   881 885 881      
B1B95 968 887 887 891 860 860 853 852 852 858   851 851 850   850  
B3LYP 1001 915 915 921 895 897 885 882 882 893   881 884 881 880 880  
B3LYPultrafine         895                     880  
B3PW91 985 898 898 904 875 877 868 865 866 874   865 867 865      
mPW1PW91 984 896 896 902 873 875 866 864 864 872   864 865 863 864 862  
M06-2X 962 874 874 877 845 847 838 837 837 841   836 837 835 836 834  
PBEPBE 980 886 886 890 864 866 853 851 851 862   850 852 849 848 848  
PBE1PBE         865                        
HSEh1PBE 981 892 892 897 867 869   858 858 866   857 859 857 857 856  
TPSSh         885   877     883       874      
wB97X-D     903   884   876   873     873 884 874   873  
B97D3   926     902   892   891   886 890   889   888  
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 aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2 1017 901 901 902 855 869 858 842 849 850   852 856 843 849 839  
MP2=FULL 1017 901 901 902 854 868 857 840 847 847   851 856 841 848 837  
MP3         872                        
MP3=FULL         871   877                    
MP4   911     873       868         862      
B2PLYP         885                        
Configuration interaction CID   918 918 922 885     877                  
CISD   920 920 925 887     878                  
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 aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   909 909 913 876 890 881 865 874 876   877 881 871 875    
QCISD(T)         874             873 879 865      
Coupled Cluster CCD   904 904 906 871 886 877 861 870 872   873 877 868 871    
CCSD         875               880 871      
CCSD(T)         874             873 879 865 871    
CCSD(T)=FULL         873             872 878 863 870    
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 aug-cc-pVDZ aug-cc-pVTZ 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 984 950 970 936 971 971     933
density functional B3LYP 930 908 919 896 915 916     880
PBEPBE                 848
Moller Plesset perturbation MP2 906 864 890 850 891 890     840
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.