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Potential energy profile calculated at UB3LYP/BS2 level of theory for OAT reactions involving [MnV(O)(H8Cz)] and [MnV(O)(H8Cz)(CN)]− with DMS. Energies (ΔE+ZPE+Esolv) are given. Also shown are optimized transition state geometries (right-hand side) with bond lengths in angstroms and the imaginary mode in wave numbers.
