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Calculated Proton Affinity

15 11 04 06 09
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 G1  
G2MP2  
G2 599
G3 832
G3B3 618
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 Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF 1093 906 906 905 923 927 909 915 916 931   910 912 915 914 910 911
density functional LSDA   856 856     856 835   835 854       840 832 829  
BLYP 1045 899 899 894 899 901 874 879 879 899       881 874 867  
B1B95 1030 876 876 872 886 854 863 839 866 882       867 871 866 867
B3LYP 1045 894 894 890 897 899   880 880 898   873 873 882 876 870 872
B3LYPultrafine         897   876               876   872
B3PW91 1040 889 889 887 893 895 877 879 879 895       881 877 873  
mPW1PW91 1041 892 887 886 896 899 880 883 879 895       884 877 873  
M06-2X     873   871                        
PBEPBE 1037 887 887 884 888 889 867 871 871 889     864 873 867 862  
PBEPBEultrafine         888                        
PBE1PBE         888                        
HSEh1PBE   884     888   872               872    
TPSSh         901   884     903         885    
wB97X-D     892   898   882   884     881   885 883   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 Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2 1092 887 887 876 868 881 638 851 860 866   642 844 861 847   839
MP2=FULL 1092       868 881 856 851 860           849    
MP3         891   919                    
MP3=FULL         890                        
B2PLYP         890   872                    
B2PLYP=FULL   893     890   872                    
B2PLYP=FULLultrafine         905                        
Configuration interaction CID         901                        
CISD         902                        
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 aug-cc-pVDZ aug-cc-pVTZ
Quadratic configuration interaction QCISD   913       913 891   896                
Coupled Cluster CCD         893                        
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 aug-cc-pVDZ aug-cc-pVTZ

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         902 922 899 916 893 893
density functional B3LYP         886 895 880 887 877 877
Moller Plesset perturbation MP2         870 865 653 854 858 858
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.