National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

NIST policy on privacy, security, and accessibility.

Please rate our products
© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to cccbdb@nist.gov.

return to home page

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 1031 897 897 911 899 904 894 889 895 899 894 891 892 891 884 890   892 892
ROHF   760 760 759 785 790 768 783 773   773 785 789 774 770 774 774    
density functional LSDA 1018 874 874 885 864 865 848 845 848 856 846 846 843   834 839   843  
SVWN   874     864 865 848 845 848 856 846 846 843   834 839      
BLYP 1002 885 885 896 879 881 862 862 865 873 861 860 860     815      
B1B95 1006 890 890 903 885 887 873 871 874 879 873 869 870 869 860 867 867 869  
B3LYP 1009 890 890 901 885 888 871 869 872 880 870 868 868 866 857 864 865 868 868
B3LYPultrafine   890     885 888 871 869     870 868 868   857 864      
B3PW91 1012 893 893 907 889 891 878 875 879 884 878 875 875            
mPW1PW91 1013 894 894 908 890 893 879 876 880 885 878 876 876   867 873      
M06-2X 1008 887 305 899 880 882 869 865 869 874 868 866 863   857 860      
PBEPBE 1008 885 885 897 880 882 865 864 867 874 864 862 861 860 851 857 858 861  
PBEPBEultrafine   885     880 882 865 864     864 862 861   851 857      
PBE1PBE 1015 891 891 904 887 887 876 873 877 882 875 872 872   863 869      
HSEh1PBE 1015 891 891 904 887 890 799 873 877 882 875 872 872   863 869      
TPSSh   892 892 907 894 896 883 880   890 882 880 880   872 877      
wB97X-D     898   894       883       880     877      
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 1047 902 902 911 893 903 890 877 884 886 887 880 876 873 867 871 871 876 875
MP2=FULL 1048 902 902 911 893 904 891 878 885 888 887 881 880 875 868 874 873 880 876
MP3         889   900       885 877 872            
MP3=FULL         890   889       885 877 877            
MP4   896     885       877   881 873 868   859 863      
MP4=FULL   896     886       878     874 873   860 867      
B2PLYP 1021 893 893 904 887 893 877 872 876 882 876 872 870   860 866      
B2PLYP=FULL 1021 893 893 904 888 893 878 872 876 882 876 872 872   860 867      
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) 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   889 889 898 879 891 879 865 873 874 877 869 866   856 862      
QCISD(T)         877           874 866 862   852 857      
QCISD(T)=FULL         1219   1259         1245 1345 1399 1246 1352 1400    
QCISD(TQ)         876   876         865 861 859 851 856      
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         880         825 878 869 866 865 856 862 863    
CCSD=FULL         880         827 878 870 871 867 857 866 866    
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) 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 902 893 898 892 899 899
density functional B3LYP 887 874 882 870 888 889
Moller Plesset perturbation MP2 895 881 893 805 893 892
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.