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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
(E)-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 571
G4 783
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 1025 825 825 826 805 822 815 799 813 823 810 814 816 815 814
density functional LSDA 1064 873 873 873 866 878 863 846 859 884   872 862 867  
SVWN   873     866   863                
BLYP 998 824 824 822 812 825 806 794 806 828   818 805 808  
B1B95 1016 841 841 840 838 812 833 819 831 850   838 844 844  
B3LYP 1013 834 834 834 823 836 822 807 820 839 813 830 820 823 818
B3LYPultrafine         823                   818
B3PW91 1020 850 850 851 841 854 844 828 841 858   848 844 846  
mPW1PW91 1026 860 855 856 850 864 853 837 846 863   857 849 850  
M06-2X         824                    
PBEPBE 1014 846 846 843 835 848 833 821 834 853   841 835 836  
PBEPBEultrafine         835                    
PBE1PBE         845                    
HSEh1PBE   853     842   846           846    
TPSSh         838   840     854     841    
wB97X-D     856   846   848   844   839 850 847   845
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 946 784 784 775 802 822 601 794 812 827 809 980 818   815
MP2=FULL         803 823 812 794 813       821    
MP3         831   654                
MP3=FULL         831   841                
B2PLYP         812               816    
B2PLYP=FULLultrafine         823                    
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 835 812 834 805 829 829
density functional B3LYP 845 830 842 821 843 843
Moller Plesset perturbation MP2 777 801 779 802 772 772
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.