National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
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XOlder CCCBDB versions
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XIII Vibrations
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XVEntropy data
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XIXIndex of properties
XXH-bond dimers
XXIOddities

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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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z
hartree fock HF 1044 926 926 920 891 903 893 890 897 902 893 896 895 893 886 891 892 895
density functional LSDA 1010 893 893 883 855 862 845 846 851 862   855 847   838     847
SVWN   893     855   845       845              
BLYP 999 902 902 893 868 876 856 860 866 877   867 861   850     861
B1B95 1003 904 904 896 873 877 864 864 870 877   870 871   862 866   871
B3LYP 1008 908 908 900 873 882 865 867 873 882 866 874 869 866 859 863 864 869
B3LYPultrafine         873   865           869     863    
B3PW91 1008 911 911 905 877 885 873 872 878 885   878 875   866 871   875
mPW1PW91 1010 914 912 905 880 889 876 875 879 886   881 878   867     878
M06-2X     864   864         872     859     855    
PBEPBE 1001 901 901 894 867 875 859 861 867 875   867 863   852 857   863
PBEPBEultrafine         867                          
PBE1PBE         874                          
HSEh1PBE   909     874   870           872          
TPSSh         878   873     886     876          
wB97X-D     920   883   878   883   879 874 881     877    
B97D3   913     881       882             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
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     857    
MP3         873                          
MP3=FULL         874   877                      
MP4         869               865          
B2PLYP         871         879     867     860    
B2PLYP=FULLultrafine         881                          
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z
Quadratic configuration interaction QCISD   918     875 892 878 872 882 883   882 875     868    
QCISD(T)         871     867                    
Coupled Cluster CCD         873     869       880            
CCSD         875         883     874     867    
CCSD=FULL         875         885     878     870    
CCSD(T)         871 888   867                    
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

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.