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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
Pyrrole C4H5N C4H6N+ pyrrole, protonated

Bonding changes

Bond type H-N changed by +1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2 520
G3 519
G3B3 540
G4 757
CBS-Q 746

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 1001 830 830 812 821 829 813 816 822 834 818 819 821 814 817
density functional LSDA 924 775 775 760 758 764 744 744 747 763   749 745 740  
SVWN   775     758   744                
BLYP 957 819 819 803 802 808 784 788 791 808   791 787 778  
B1B95 942 798 798 782 790 758 773 775 778 792   777 785 777  
B3LYP 957 815 815 800 800 806 569 788 792 807 785 791 789 781 784
B3LYPultrafine         800   785           789   784
B3PW91 950 809 809 796 796 802 786 786 790 804   789 789 783  
mPW1PW91 951 812 808 794 799 805 789 790 790 803   792 789 782  
M06-2X         784                    
PBEPBE 945 805 805 791 789 795 775 778 782 796   780 779 771  
PBEPBEultrafine         789                    
PBE1PBE         790                    
HSEh1PBE   804     791   780           784    
TPSSh         802   791     809     794    
wB97X-D     815   803   792   796   793 795 796   793
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 1024 824 824 802 784 799 559 772 784 787 774 782 773   765
MP2=FULL         783 798 776 771 784       772    
MP3         811   622                
MP3=FULL         811                    
B2PLYP         796                    
B2PLYP=FULLultrafine         808                    
Configuration interaction CID         811                    
CISD         811                    
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   855       831 810   818            
Coupled Cluster CCD         816                    
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 803 812 807 817 801 801
density functional B3LYP 793 794 793 795 789 789
Moller Plesset perturbation MP2 792 776 789 776 788 788
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.