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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
Pyridine C5H5N C5H6N+ Pyridinium

Bonding changes

Bond type H-N gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2 634
G3 635
G3B3 653
G4 888

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 aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF 1122 969 969 970 945 956 944 939 948 961 946 946 950 941 947
density functional LSDA 1088 941 941 940 917 925 907 903 911 928   914 911 905  
SVWN   941     917   907                
BLYP 1087 959   959 938 947 925   934 950   935 932 923  
B1B95 1083 948 948 949 935 907 921 917 925 940   925 935 984 932
B3LYP 1092 961 961 962 939 948 930 929 937 952 931 937 936 928 932
B3LYPultrafine         939   930           936   932
B3PW91 1091 960 960 963 940 949 935 931 939 953   939 940 933  
mPW1PW91 1092 965 960 963 944 953 939 935 939 952   943 940 932  
M06-2X         923                    
PBEPBE 1085 953 953 956 933 942 924 923 931 946   931 930 922  
PBEPBEultrafine         933                    
PBE1PBE         936                    
HSEh1PBE   957     936   930           936    
TPSSh         943   936           941    
wB97X-D     968   945   939   943   941 939 945   942
B97D3   969     950       949           944
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 aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2 1129 955 955 949 925 943 689 912 928 935 922 927 921   914
MP2=FULL         925     912 928       924    
MP3         937   739                
MP3=FULL         937                    
B2PLYP         934                    
B2PLYP=FULLultrafine         942                    
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 aug-cc-pVDZ aug-cc-pVTZ
Quadratic configuration interaction QCISD           954     941            
Coupled Cluster CCD         935                    
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 aug-cc-pVDZ aug-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
hartree fock HF 960 934 957 934 957 956
density functional B3LYP 952 929 947 925 951 951
Moller Plesset perturbation MP2 940 913 933 909 937 936
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.