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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
phenyl anion C6H5- C6H6 1,2,4,5-Hexatetraene

Bonding changes

Bond type H-C changed by +1
Bond type C:C lost 6
Bond type C-C gained 1
Bond type C=C gained 4
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets

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                   1405      
density functional BLYP     1455                    
B3LYP                   1399      
M06-2X   1421                      
PBEPBE                   1382      
TPSSh             1434            
wB97X-D   1433 1418 1362   1400     1384   1362 1394 1375
B97D3 1453   1445 1384   1423   1394       1417 1394
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     1387   1352         1333      
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.