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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
3H-pyrrole C4H5N C4H6N+ pyrrole, protonated

Bonding changes

Bond type C-C changed by -1
Bond type C=C changed by +1
Bond type C-N changed by +1
Bond type H-C changed by -1
Bond type C=N lost 1
Bond type H-N gained 2
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G3B3 604

Proton Affinities in kJ/mol
Methods with standard basis sets
3-21G* 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-pVTZ
hartree fock HF   862             873      
density functional BLYP   855                    
B3LYP                 858     857
M06-2X 893                      
PBEPBE                 850      
TPSSh   858 857     875         864  
wB97X-D 906 863 862   868     865   864 869 866
B97D3             869          
3-21G* 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-pVTZ
Moller Plesset perturbation MP2   847   839         850      
MP3     680                  
MP3=FULL   861                    
3-21G* 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-pVTZ
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.