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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) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF 1025 825 825 826 805 822 815 799 813 823   810 814 814 816 815 814
density functional LSDA 1064 873 873 873 866 878 863 846 859 884       872 862 867  
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   813 819 830 820 823 818
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     843   824                        
PBEPBE 1014 846 846 843 835 848 833 821 834 853     834 841 835 836  
PBEPBEultrafine         835                        
PBE1PBE         845                        
HSEh1PBE   853     842   846               846    
TPSSh         838   840     854         841    
wB97X-D     856   846   848   844     839   850 847   845
B97D3                     833            
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 946 784 784 775 802 822 601 794 812 827   809 816 980 818   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) 6-311+G(3df,2p) TZVP Def2TZVPP 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) 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         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.