As discussed in Section S2.11, the transition state leading to the formation of hydrogen peroxide from 2-peroxopropylate strongly depends on the position of the attacking water (Figure ). The need for aligning water to the hydrolysis reaction coordinate artificially increases the activation energy thus ultimately hindering the reaction. We note that this issue does not systematically affect reaction of water in general. For example, in the hydrolysis reaction with 2-peroxopropylate to form 2-hydroxy-2-propylhydroperoxide, water attacks from an optimal angle, leading to a smooth trajectory on the potential energy surface (Figure ). Our observations point to intrinsic limitations of the implicit solvation model (CPCM) to describe the local solvation effects. Ongoing developments for the implementation of updated solvation methodology into Chemoton are currently underway.