Fig. 5

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Potential energy scan for Reactions (R8) (blue curve), (R9) (red curve), and (R10) (green curve) at the revDSD-PBEP86(D4)/jun-cc- pV(T+d)z level using a broken symmetry formalism. The discontinuities in r(H-H3) and r(H-O4) are caused by the insufficient resolution of the PES scan. The small bump in r(H-O4) is attributed to the constraints in the C-H bonds required to carry out the scan (see text).
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