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The two dissociation channels of HOOH, namely, HOOH and HOOH, in water and methanol are investigated using umbrella‐sampling ab initio molecular dynamics. Our potential of mean force calculations reveals the HOOH dissociation to be more favorable in methanol with a free energy barrier of 7.56 kcal/mol, while the HOOH dissociation possesses a free energy barrier of 11.46 kcal/mol. In water, the...