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. Author manuscript; available in PMC: 2020 Oct 30.
Published in final edited form as: J Am Chem Soc. 2019 Oct 16;141(43):17236–17244. doi: 10.1021/jacs.9b08109

Table 4.

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

species Ar2OH (ΔG193) DHA (ΔG248)
1 2.6 7.0
2 (Oa) 8.0 16.8
3 (Od) 2.9 14.5
a

B3LYP-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.