National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
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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) 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
hartree fock HF 1044 926 926 920 891 903 893 890 897 902   893 893 896 895 893 886 891 892 895
density functional LSDA 1010 893 893 883 855 862 845 846 851 862       855 847   838     847
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   866 866 874 869 866 859 863 864 869
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     902   864         872         859     855    
PBEPBE 1001 901 901 894 867 875 859 861 867 875     860 867 863   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   874   882   872       878     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
Moller Plesset perturbation MP2 1034 907 907 892 866 882   861 870 872   865 859 872 862   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) 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
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) 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

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         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.