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
Methanimine CH2NH CH2NH2+ methyleneamine cation

Bonding changes

Bond type H-N changed by +1
Bond type C=N lost 1
Bond type C-N gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G4 826
CBS-Q 823

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 cc-pV(T+d)Z
hartree fock HF 1044 926 926 920 891 903 893 890 897 902 893 896 895 886 891 895
density functional LSDA   893 893   855 862 845   851       847 838   847
SVWN                     845          
BLYP 999 902 902 893 868 876 856 860 866 877   867 861     861
B1B95 1003 904 904 896 873 877 864 864 870 877   870 871 862 866 871
B3LYP 1008 908 908 900 873 882 865 867 873 882 866 874 869 859 863 869
B3LYPultrafine         873                   863  
B3PW91 1008 911 911 905 877 885 873 872 878 885   878 875     875
mPW1PW91 1010 914 912 905 880 889 876 875 879 886   881 878     878
M06-2X     864                          
PBEPBE 1001 901 901 894 867 875 859 861 867 875   867 863 852   863
PBE1PBE         874                      
TPSSh         878   873     886     876      
wB97X-D     920   883       883       881   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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
Moller Plesset perturbation MP2 1034 907 907 892 866 882   861 870 872 865 872 862 850 854 862
MP2=FULL   907     866 883 867 861 871 875   872 866      
MP3         873                      
MP3=FULL         874   877                  
MP4         869                      
B2PLYP                         867      
Configuration interaction CID         878     875                
CISD         879                      
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 cc-pV(T+d)Z
Quadratic configuration interaction QCISD   918     875 892 878 872 882 883   882 875      
QCISD(T)         871                      
Coupled Cluster CCD         873     869       880        
CCSD         875                      
CCSD(T)         871                      
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 cc-pV(T+d)Z

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 915 886 911 885 912 912
density functional B3LYP 893 866 889 863 893 893
Moller Plesset perturbation MP2 884 857 878 855 882 881
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.