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A) O─H HAT processes modeled by computational means; the reported ΔG and ΔG‡ values were obtained at the SMD(CH2Cl2)-UωB97XD/def2TZVP//UωB97XD/def2TZVP level of theory (see SI for further details). B) Optimized structure of transition state 38 at the UωB97XD/def2TZVP level of theory (gas phase optimization).
