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A. Controlling product distribution using temperature. B. C. Computed reaction profile (relative free energies are given in kcal/mol) at the SMD(CH2Cl2)B3LYP-D3/def2-SVP level at 25 °C and 83 °C (values within parentheses) and contour plots of the reduced density gradient isosurfaces (density cutoff of 0.04 a.u.) for intermediate INT4. D. Scope of the process.
