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Fig. 4


Schematic top view of the reaction profile for OH(2Π) + OH(2 Π) → H2O(1A1) + O(3 P) in presence of an ice double bilayer at the MPWB1K/6-311++G(3df,2p). Energies are given in kcal mol−1. Details of the evolution of the reaction sites during the reaction are given on snapshots of the topmost bilayer for each step of the energy profile.

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