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• It should be noted that the structure obtained as a result of this optimization cannot be rigorously called the transition state. Indeed, TS identification normally requires fully unrestricted geometry optimization and vibrational mode check, which is not feasible in our model with the constraints imposed. Still, there all grounds to believe that the structure discussed is close to the true TS at the surface, as molecular rearrangement at the surface anyway logically has to follow a pathway similar to that of the free molecule. Note also that this TS-like structure is indeed stabilized by the presence of the image charges as the molecule is pressed to the surface by attraction: with the image charges removed, still in the presence of surface constraints, the structure unfolds to one of the isomers (B for the anion, A for the neutral).