Table 3.

Free Energies of Activation (ΔG^‡, kcal/mol) Calculated for Different Reactive Sites O^a, O^b, O^c, or O^d with Ar²OH and DHA Substrates^a

species	Ar2OH ($\Delta G_{193}^{‡}$)	DHA ($\Delta G_{248}^{‡}$)
2 (Oa)	8.0	16.8
2 (Ob)	21.2	23.2
3 (Oc)	11.6	19.0
3 (Od)	2.9	14.5

^aB3LYP-D3(BJ)/basis-I/SMD(solvent)//B3LYP-D3(BJ)/basis-I at 193.15 K for Ar²OH and 248.15 K for DHA.