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Reactive complex (RC), transition state structure (TS), intermediate (IM) and product complex (PC) structures (obtained at the B3LYP/6 31G(2df,p) level of theory from the G4MP2 calculation) for the isocyanate excess reaction mechanism of urethane bond formation in solvent 1-PrOH or THF (in parenthesis). The relative zero-point corrected energies are also presented in kJ/mol.
