National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
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III.D.11.

Calculated Proton Affinity

Name Species   Species Name
hydroxymethylimine HOCHNH H2CONH2+ protonated formamide

Bonding changes

Bond type H-N changed by +1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G2 825
G3 826
G3B3 827
G4 827
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
hartree fock HF 1076 924 924 904 892 904 889 890 898 908 890 901 898 895 886 893 894
density functional LSDA 1063 902 902 877 862 870 844 850 857 873 846 866 853   841 845  
SVWN   902     862 870 844 850 857 873   866 853   841 845  
BLYP 1053 913 913 889 877 886 856 867 874 890 860 881 869        
B1B95 1054 914 914 894 879 879 868 874 880 893 871 885 878   865    
B3LYP 1057 915 915 893 880 890 864 872 879 893 867 885 875 871 861 867 868
B3LYPultrafine         880             885 875   861 867  
B3PW91 1058 918 918 897 884 893 872 877 884 897 875 889 882        
mPW1PW91 1059 917 917 897 883 894 872 877 885 897 876 889 883   870 876  
M06-2X 1055 904 868 885 868 878 858 861 867 882 858 874 863   856 856  
PBEPBE 1056 911 911 890 877 886 860 868 876 889 863 881 871   857 862  
PBEPBEultrafine         877             881 871   857 862  
PBE1PBE 1061 915 915 895 881 881 870 875 882 894 872 887 880   867 872  
HSEh1PBE 1060 915 915 894 880 890   874 882 894 872 887 879   866 872  
TPSSh                   897              
wB97X-D     926   888       888       888     881  
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
Moller Plesset perturbation MP2 1079 910 910 877 864 883 858 862 873 878 861 880 865 857 848 852 852
MP2=FULL 1079 910 910 877 865 884 859 862 874 881 861 880 868 859 848 855 855
MP3         873   871                    
MP4   914     869       879   866 885 869   853 856  
MP4=FULL   914     870       879     886 873   854 860  
Configuration interaction CID   919 919 891 880                        
CISD   920 920 892 880     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
Quadratic configuration interaction QCISD   918 918 887 875 894 870 872 885 889 873 890 878   861 867  
QCISD(T)         871           869 887 872   855 860  
Coupled Cluster CCD   913 913 883 873 892 870 871 884 888 873 889 877   861 867  
CCSD         874           873 890 877 871 861 867  
CCSD=FULL         875           874 891 881   862 870  
CCSD(T)         871           869 887 872 865 855 860  
CCSD(T)=FULL         871           869 888 876 867 856 864  
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

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 896 881 895 881 899 899
density functional B3LYP 880 866 878 864 886 886
Moller Plesset perturbation MP2 864 850 859 847 866 866
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.