Table 4.

Computed^a Free Energies of Activation (ΔG^‡, kcal/mol) for HAA from Ar²OH and DHA with Complexes 1−3

species	Ar2OH ($\Delta G_{193}^{‡}$)	DHA ($\Delta G_{248}^{‡}$)
1	2.6	7.0
2 (Oa)	8.0	16.8
3 (Od)	2.9	14.5

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