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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
pyrrolide anion C4H4N- C4H5N 2H-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     1520             1485      
density functional BLYP     1498                    
B3LYP             1498     1446     1436
M06-2X   1481                      
PBEPBE                   1434      
TPSSh     1497 1446     1500         1463  
wB97X-D   1498 1496 1445   1469     1452   1445 1462 1446
B97D3 1512   1507 1448   1478   1447       1468 1448
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     1475   1444         1422      
MP3                          
MP3=FULL     1503                    
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.