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Calculated Proton Affinity

15 11 04 06 09
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 G3 667
G3B3 679
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 Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF 1047 964 964 974 938 942 936 934 936 939   935 933 936 934 936 934
density functional LSDA 942 839 839 841 814 815 802 798 798 810       802 797 798  
BLYP 1006 917 917 921 898 901 885 883 883 896       885 881    
B1B95 967 883 883 886 860 840 849 848 848 855       848 850   850
B3LYP 1001 915 915 921 895 897 885 882 882 893   881 880 884 880 880 880
B3LYPultrafine         895                       880
B3PW91 985 898 898 904 875 877 868 865 866 874       867 865    
mPW1PW91 983 899 896 902 876 878 869 867 864 872       868 866 864  
M06-2X     875   844                        
PBEPBE 980 886 886 890 864 866 853 851 851 862     848 852 849 848 848
PBE1PBE         865                        
HSEh1PBE   892     867                   857    
TPSSh         885   877     883         874    
wB97X-D     903   884   876   873     873   876 873   873
B97D3   926     902   892   891   886       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 Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2 1017 901 901 902 855 869 708 842 849 850   852 840 856 843 849 838
MP2=FULL   901     854 868   840 847         856 841    
MP3         872                        
MP3=FULL         871   877                    
MP4   911     873                        
B2PLYP         885                        
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   909 909 913 876 890 881 865 874         881      
QCISD(T)         898                        
Coupled Cluster CCD   904 904 906 871 886 877 861           877 868    
CCSD(T)         874                        
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         984 950 970 936 971 971
density functional B3LYP         930 908 919 896 915 916
Moller Plesset perturbation MP2         906 864 890 850 891 890
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.