National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
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) 6-311+G(3df,2p) TZVP Def2TZVPP 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 1031 897 897 911 899 904 894 889 895 899   894 891 891 892 891 884 890   892 892
ROHF   760 760 759 785 790 768 783 773     773   785 789 774 770 774 774    
density functional LSDA 1018 795 874 885 864 865 848 845 790 856   846   846 788   834 839   843  
BLYP 1002 885 885 896 879 881 862 862 865 873   861   860 860     815      
B1B95 1006 890 812 903 885 887 873 871 874 879   873   815 870 869 860 867 867 815  
B3LYP 1009 890 890 901 885 888 871 869 872 880   870 866 868 868 866 857 864 865 868 820
B3LYPultrafine   890     885 833 871 869       870   818 868   812 864      
B3PW91 1012 802 893 907 889 891 878 875 879 884   878   875 875            
mPW1PW91 1013 799 894 908 890 893 879 876 880 885   878   876 876   867 873      
M06-2X 1008 887 887 899 816 882 869 865 808 874   868   866 807   857 860      
PBEPBE 1008 885 801 897 808 882 796 797 799 874   864 860 862 797 860 851 857 858 861  
PBEPBEultrafine   885     808 882 796 864       864   862 797   851 857      
PBE1PBE 1015 891 891 803 887 887 876 873 877 882   875   872 872   863 869      
HSEh1PBE 914 891 891 904 887 890 799 873 877 882   798   872 872   863 869      
TPSSh   799 892 907 894 896 804 880   890   804   880 880   872 877      
wB97X-D     898   894   883   830     882   883 830     877      
B97D3   895     892   878   880   872       875     872      
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z cc-pCVTZ
Moller Plesset perturbation MP2 1047 902 902 911 893 903 890 877 884 886   887 875 880 876 873 867 871 871 876 875
MP2=FULL 1048 902 902 911 893 904 891 878 885 888   887   881 880 875 868 874 873 880 876
MP3         889   900         885   877 820            
MP3=FULL         890   889         885   817 877            
MP4   896     885       877     881   873 868   859 863      
MP4=FULL   896     886       878         874 873   860 867      
B2PLYP 1021 893 893 904 887 893 877 817 821 882   876   872 870   860 866      
B2PLYP=FULL 1021 893 893 904 888 832 878 872 876 882   876   872 872   812 819      
Configuration interaction CID   893 893 903 885     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) 6-311+G(3df,2p) TZVP Def2TZVPP 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   889 889 898 879 891 879 865 873 874   877   869 866   856 862      
QCISD(T)         877             874   818 862   852 857      
QCISD(T)=FULL         1219   1259             1245 1345 1399 1246 1352 1400    
QCISD(TQ)         876   876             865 861 859 810 856      
QCISD(TQ)=FULL         877   877             866 866 861 852 860      
Coupled Cluster CCD   890 890 899 881 893 881 866 875 876   879   870 867   857 863     867
CCSD         815         825   878   869 866 865 856 862 863    
CCSD=FULL         814         827   822   818 871 823 811 866 866    
CCSD(T)         877   822         874   866 862 859 852 857 858 862 861
CCSD(T)=FULL         2368             875   867 867 862 853 861 860   862
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP Def2TZVPP 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)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF         902 893 898 892 899 899
density functional B3LYP         887 874 882 870 888 889
Moller Plesset perturbation MP2         895 881 893 881 893 892
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.