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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
Chlorine dioxide anion OClO- HOClO Chlorous acid

Bonding changes

Bond type O-Cl changed by -1
Bond type H-O gained 1
Bond type O=Cl gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G3B3 1371

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     1429         1411      
density functional SVWN               1398      
BLYP     1481                
B3LYP             1483 1419     1399
M06-2X   1446                  
PBE1PBE     1459                
TPSSh     1468 1405     1485     1451  
wB97X-D   1516 1462 1402   1461   1423 1402 1448 1408
B97D3 1558   1487     1482         1420
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     1462   1457     1443      
MP3                      
MP3=FULL     1455 1414              
B2PLYP                   1449  
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.