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Structures of the TSs on the decomposition paths of urea: NH3-elimination (a) in the gas phase (B3LYP/6-311++G**), and (b) in solution (snapshots from the MC/FEP simulations); addition-elimination hydrolysis (c) in the gas phase (B3LYP/6-311++G**), and (d) in solution (snapshots from the MC/FEP simulations).
