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Gas-phase calculations using the ωB97X or ωB97XD functional (values in bold) and 6,31G+d,p (C,H,N,O,F)/Lanl2DZ (Mg) basis set. (a) Thermodynamics of C–F bond cleavage and Mg solvation. (b) Relative stability of dimeric species. Gibbs free energies at 298 K; all values in kcal mol–1.
