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Calculated Proton Affinity

20 10 26 10 44
Name Species   Species Name
(E)-2-Butenenitrile C4H5N C4H6N+ pyrrole, alpha-protonated

Bonding changes

Bond type C#N lost 1
Bond type C-N gained 1
Bond type C=N gained 1
Bond type H-N gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G3B3 899
G4 860

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 1117 901 901 918 908 920 911 898 907 921   902 910 909 910 908 908
density functional LSDA 1155 955 955 965 963 971 954 938 946 975     963 949 956    
BLYP 1086 904 904 913 909 918 897 885 894 919     908 892 897    
B1B95 1104 919 919 930 934 908 923 910 919 940     929 931 933 929  
B3LYP 1101 913 913 925 920 930 913 899 908 930   901 920 907 912 905  
B3LYPultrafine         920                     905  
B3PW91 1110 930 930 943 938 948 936 922 931 950     940 932 936    
mPW1PW91 1116 939 935 948 947 957 944 931 936 955     949 937 941    
M06-2X     912   911                        
PBEPBE 1107 928 928 936 933 942 925 914 923 945     934 923 926    
PBEPBEultrafine         933                        
PBE1PBE         943                        
HSEh1PBE   933     940   937             934      
TPSSh         937   934     948       931      
wB97X-D     934   941   938   931     927 941 934   932  
B97D3                     919            
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 1014 847 847 850 886 904 681 873 888 906   883 1059 893   889  
MP2=FULL         887 905 891 874 889         897      
MP3         910   730                    
MP3=FULL         911   917                    
B2PLYP         906                 900      
Configuration interaction CID         915                        
CISD         914                        
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   880     691                        
Coupled Cluster CCD         899                        
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 934 923 926 905 921 921     908
density functional B3LYP 939 931 929 913 931 931     907
PBEPBE                 922
Moller Plesset perturbation MP2 854 890 849 881 842 842     891
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.