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B3LYP/6-31G* calculated spin density distribution at a C5′-H bond distance of 4 Å without waters. In the calculation, the surrounding waters were removed from the B3LYP/6-31G* optimized TS (structure number 2 in Figure 2) and the C5′-H bond distance increased to 4 Å. A single point B3LYP/6-31G* calculation was then performed. The full spin density is localized on the detached hydrogen atom and positive charge is maintained on the remaining structure mainly at C5′.
