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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
Acetyl anion CH3CO- CH2CHOH ethenol

Bonding changes

Bond type C-C lost 1
Bond type C=O lost 1
Bond type C=C gained 1
Bond type C-O gained 1
Bond type H-O gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G3B3 1557
G4 1552

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) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ
hartree fock HF     1665         1634      
density functional SVWN 1709   1670 1567       1601      
BLYP     1664                
B3LYP             1685 1615     1586
M06-2X   1664 1664                
PBE1PBE     1674                
HSEh1PBE 1706   1674 1596           1641  
TPSSh     1670 1594     1684     1638  
wB97X-D   1705 1673 1599   1651   1626 1599 1643 1605
B97D3 1697   1676     1646         1585
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ
Moller Plesset perturbation MP2     1668   1620     1627      
MP3                      
MP3=FULL     1679 1615              
B2PLYP     1668             1633  
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP 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.