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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
Acetyl anion CH3CO- C2H4O Ethylene oxide

Bonding changes

Bond type H-C changed by +1
Bond type C=O lost 1
Bond type C-O gained 2
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G3B3  
G4 1480

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     1605           1551 1558      
density functional BLYP     1609                    
B3LYP             1619   1535 1542     1508
M06-2X   1620 1622                    
PBEPBE                   1548      
PBE1PBE     1633                    
HSEh1PBE 1624   1632 1535               1576  
TPSSh     1638 1545     1641         1585  
wB97X-D   1619 1627 1428   1581     1556   1428 1471 1537
B97D3 1611   1623 1518   1570   1521       1564 1511
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     1621   1568       1557 1561      
MP2=FULL                         1533
MP3       1533                  
MP3=FULL     1626 1547                  
B2PLYP     1616                 1558  
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.