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Gibbs energy values (kcal/mol) for all stationary points in vacuum, ether (ɛ = 4.335) and water (ɛ = 78.39). Values include zero-point, thermal, and entropic corrections (T = 310.15 K, P = 1 bar), and electronic energy results at the B3LYP/6–311 + G(2d,2p)//B3LYP/SDD level of theory. The energy values for the monodentate structure (Minimum 1) were taken as reference in each medium.
