National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
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III.D.11.

Calculated Proton Affinity

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 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) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF 1047 964 964 974 938 942 936 934 936 939 935 936 934 936 934
density functional LSDA 942 839 839 841 814 815 802 798 798 810   802 797 798  
SVWN   839     814   802       797        
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 915 915 921 895 897 885 882 882 893 881 884 880 880 880
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     844   844                    
PBEPBE 980 886 886 890 864 866 853 851 851 862   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       891           888
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 1017 901 901 902 855 869   842 849 850 852 856 843 849 838
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) TZVP 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) 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 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.