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. Author manuscript; available in PMC: 2017 Oct 26.
Published in final edited form as: ACS Catal. 2017 Mar 30;7(5):3301–3305. doi: 10.1021/acscatal.7b00171

Table 3.

LRA Contributions (kcal/mol) of the Solvation Free Energies for the Reactant State of Different Systems

HG3 HG3.3b HG3.7 HG3.17
ΔGsolv −28.2 −30.5 −26.5 −29.4
KE07 R3 I3/10 A R6 3/7 F
ΔGsolv −39.5 −33.87 −22.7