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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
(Z)-2-Butenenitrile C4H5N C4H6N+ pyrrole, protonated

Bonding changes

Bond type H-C changed by -1
Bond type C-C changed by -1
Bond type C=C changed by +1
Bond type C#N lost 1
Bond type C-N gained 2
Bond type H-N gained 2
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G3 551
G3B3 570
G4 782
CBS-Q 772

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 1026 825 825 826 806 823 816 800 814 824 811 815 817 816 815
density functional LSDA 1063 870 870 871 864 875 861 843 856 881   870 860 864  
SVWN   870     864   861                
BLYP 998 824 824 823 812 825 807 795 806 828   818 806 809  
B1B95 1016 839 839 840 838 811 832 818 830 850   837 844 843  
B3LYP 1014 833 833 835 823 837 822 807 820 839 813 830 821 824 818
B3LYPultrafine         823                   818
B3PW91 1020 849 849 852 841 854 844 828 841 859   848 844 846  
mPW1PW91 1026 859 854 856 850 863 853 837 846 863   856 849 850  
M06-2X         824                    
PBEPBE 1014 844 844 843 834 848 833 820 833 852   841 835 835  
PBEPBEultrafine         834                    
PBE1PBE         845                    
HSEh1PBE   851     842   845           846    
TPSSh         838   840     854     841    
wB97X-D     854   845   847   842   838 849 845   844
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 946 783 783 776 802 822 600 793 811 826 808 811 816   812
MP2=FULL         802 822 811 793 812       820    
MP3         831   654                
MP3=FULL         831   842                
B2PLYP         812               816    
B2PLYP=FULLultrafine         824                    
Configuration interaction CID         825                    
CISD         823                    
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   821     607                    
Coupled Cluster CCD         822                    
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 837 815 835 806 830 829
density functional B3LYP 847 832 842 821 843 843
Moller Plesset perturbation MP2 779 802 780 801 772 771
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.