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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 752
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) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF 1001 830 830 812 821 829 813 816 822 834   818 818 819 821 814 817
density functional LSDA   775 775     764 744   747 763       749 745 740  
BLYP 957 819 819 803 802 808 784 788 791 808       791 787 778  
B1B95 942 798 798 782 790 758 773 747 778 792       777 785 777  
B3LYP 957 815 815 800 800 806   788 792 807   785 786 791 789 781 784
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     803   784                        
PBEPBE 945 805 805 791 789 795 775 778 782 796     776 780 779 771  
PBEPBEultrafine         789                        
PBE1PBE         790                        
HSEh1PBE   804     791   780               784    
TPSSh         802   791     809         794    
wB97X-D     815   803   792   796     793   795 796   793
B97D3                     799            
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 1024 824 824 802 784 799 559 772 784 787   568 769 782 773   765
MP2=FULL 1024       783 798 776 771 784           772    
MP3         811   844                    
MP3=FULL         811                        
B2PLYP         796   784                    
B2PLYP=FULL   818     795   784                    
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) 6-311+G(3df,2p) TZVP Def2TZVPP 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) 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         803 812 807 817 801 801
density functional B3LYP         793 794 793 795 789 789
Moller Plesset perturbation MP2         792 776 583 776 788 788
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.