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
Methylene CH2 CH3+ methyl cation

Bonding changes

Bond type H-C changed by +1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G2 818
G3 819
G3B3 820
G3MP2 780
G4 821
CBS-Q 819

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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z cc-pCVTZ
hartree fock HF 864 748 748 759 772 777 771 770 773 777 773 772 774 774 770 774   774 774
ROHF   786 786 795 815 818 806 811 813   811 812 813 813 808 813 813    
density functional LSDA 1018 800 874 804 864 865 848 845 791 805 846 792 788   783 839   843  
SVWN   874     807 865 848 791 848 805 846 846 843   834 839      
BLYP 1002 831 885 896 879 881 820 862 865 873 861 820 860     815      
B1B95 954 819 819 903 885 887 873 822 874 831 873 820 870 869 814 819 867 815  
B3LYP 964 827 890 901 838 888 824 869 872 880 870 868 868 866 857 822 865 868 820
B3LYPultrafine   890     885 833 871 869     870 823 868   816 864      
B3PW91 1012 802 893 907 821 823 878 875 812 884 878 875 875            
mPW1PW91 1013 805 894 812 890 893 879 808 880 885 878 876 876   867 873      
M06-2X 1008 887 305 899 816 882 814 865 814 874 868 866 807   857 811      
PBEPBE 1008 885 808 897 808 882 796 797 799 814 864 800 797 860 851 857 858 861  
PBEPBEultrafine   885     814 882 796 864     798 862 797   851 857      
PBE1PBE 1015 803 891 809 814 814 876 805 806 882 875 804 872   863 869      
HSEh1PBE 944 891 891 904 887 890 803 804 877 882 798 804 872   798 869      
TPSSh   799 892 907 894 896 804 880   890 808 810 880   872 877      
wB97X-D     898   894   883   830   882 883 830     877      
B97D3   895     892       880             872      
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z cc-pCVTZ
Moller Plesset perturbation MP2 957 902 902 911 893 903 890 877 884 828 887 821 876 824 813 871 871 876 875
MP2=FULL 917 787 787 795 807 822 813 801 811 818 813 809 816 816 803 814 816 880 813
MP3         889   832       885 877 820            
MP3=FULL         890   889       885 817 877            
MP4   810     828       831   881 830 868   859 863      
MP4=FULL   810     886       878     874 873   822 867      
B2PLYP 964 893 893 904 887 893 877 817 828 882 826 872 870   860 866      
B2PLYP=FULL 965 893 893 904 888 841 828 872 828 882 876 872 872   818 819      
Configuration interaction CID   806 893 811 825     870         819            
CISD   893 893 902 883     870         818            
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z cc-pCVTZ
Quadratic configuration interaction QCISD   889 889 898 879 842 879 816 873 834 831 869 866   856 862      
QCISD(T)         826           831 828 862   819 824      
QCISD(T)=FULL         1219   1259         1245 1345 1399 1246 826 1400    
QCISD(TQ)         826   876         865 827 859 818 824      
QCISD(TQ)=FULL         877   832         866 866 861 852 860      
Coupled Cluster CCD   808 808 813 881 844 881 866 875 876 879 830 831   822 863     867
CCSD         815         825 878 869 829 829 856 862 863    
CCSD=FULL         814         827 831 829 830 823 811 866 829    
CCSD(T)         826   822       874 866 828 827 852 857 858 862 861
CCSD(T)=FULL         2368           831 829 829 862 819 861 860   862
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z cc-pCVTZ

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 763 776 756 772 753 753
density functional B3LYP 887 874 882 825 888 816
Moller Plesset perturbation MP2 803 881 893 881 893 792
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.