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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
pyrrolide anion C4H4N- C4H5N 3H-pyrrole

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 gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G3B3  

Proton Affinities in kJ/mol
Methods with standard basis sets
3-21G 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     1513             1480      
density functional BLYP     1488                    
B3LYP                   1439     1428
M06-2X   1477                      
PBEPBE                   1427      
TPSSh     1487 1437     1491         1454  
wB97X-D   1493 1489 1439   1463     1446   1439 1456 1440
B97D3 1504   1496 1440   1469   1438       1460 1439
3-21G 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     1466   1436         1414      
MP3                          
MP3=FULL     1496                    
3-21G 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.