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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
Acetyl anion CH3CO- CH3CHO Acetaldehyde

Bonding changes

Bond type H-C changed by +1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G3B3  
G4 1599

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     1739           1689 1692      
density functional BLYP     1731                    
B3LYP             1737   1662 1664     1629
M06-2X   1741 1722                    
PBEPBE                   1657      
PBE1PBE     1739                    
HSEh1PBE 1755   1739 1644               1684  
TPSSh     1738 1646     1739         1686  
wB97X-D   1755 1740 1543   1701     1676   1543 1585 1651
B97D3 1750   1742 1637   1695   1640       1684 1629
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     1740   1694       1680 1673      
MP2=FULL                         1643
MP3       1648                  
MP3=FULL     1742 1662                  
B2PLYP     1738                 1679  
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.