National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
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III.D.11.

Calculated Proton Affinity

Name Species   Species Name
Pyrrole C4H5N C4H6N+ pyrrole, alpha-protonated

Bonding changes

Bond type C-N changed by -1
Bond type C=C changed by -1
Bond type C-C changed by +1
Bond type H-C changed by +1
Bond type C=N gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G2 832
G3 832
G3B3 835
G4 834
CBS-Q 827

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 cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
hartree fock HF 1093 906 906 905 923 927 909 915 916 931   910 915 914 910 911 910
density functional LSDA   856 856     856 835   835 854     840 832 829    
BLYP 1045 899 899 894 899 901 874 879 879 899   871 881 874 867 869  
B1B95 1030 876 876 872 886 854 863 839 866 882   869 867 871 866 867  
B3LYP 1045 894 894 890 897 899   880 880 898   873 882 876 870 872  
B3LYPultrafine   894     897 899 876 880       873 882 876 870 872  
B3PW91 1040 889 889 887 893 895 877 879 879 895   875 881 877 873 874  
mPW1PW91 1041 892 887 886 897 899 880 883 879 895   875 884 877 873 873  
M06-2X 1035 873 873 867 871 874 855 859 859 872   855 859 855 851 852  
PBEPBE 1037 887 887 884 888 889 867 871 871 889   865 873 867 862 862  
PBEPBEultrafine   887     888 889 867 871       865 873 867 862 862  
PBE1PBE 1040 884 884 882 888 888 872 875 875 890   870 876 872 868 868  
HSEh1PBE 1041 884 884 882 888 891 872 875 875 891   870 876 872 868 868  
TPSSh 1044 895 895 894 901 903 884 888 888 903   883 889 885 881 881  
wB97X-D 1048 892 892 892 898 900 882 884 884 900   881 885 883 879 880  
B97D3                     885            
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 cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2 1092 887 887 876 868 881   852 860 866     861 847 841 839  
MP2=FULL 1092 886 886 876 868 881 856 851 860 869     861 849 842 841  
MP3         891   919           887        
MP3=FULL   900 900 889 890 904 882 876 886 896     887   871    
MP4   904                              
MP4=FULL         888                        
B2PLYP 1064 893 893 887 890 896 872 874 876 891   869 878   864 864  
B2PLYP=FULL 1064 893 893 887 890 895 872 874 876 891   869 878 870 864    
B2PLYP=FULLultrafine 1064 893 893 887   895 872 874 876 891   869     864    
Configuration interaction CID   904 904 896 901     890                  
CISD   906 906 899 902     891                  
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 cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   913 913 904 901 913 891   896 903     897   881    
QCISD(T)=FULL             885                    
Coupled Cluster CCD   903 903 892 893 905 884 879 888 895     889   873    
CCSD         899         901     895 884      
CCSD=FULL         898         904   885 895 885 879    
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 cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ

Proton Affinities in kJ/mol
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF 902 922 899 916 893 893     912
density functional B3LYP 886 895 880 887 877 877     873
PBEPBE                 864
wB97X-D 890 901 884 893 882 882      
Moller Plesset perturbation MP2 870 865   854 858 858     844
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.