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Fig. 3
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One-Dimensional cuts of the adiabatic potential energy surface of cis-HOPS along the (a) RH–O and (b) RO–P bond coordinates and cis-HSPO along the (c) RH–S and (d) RS–P bond coordinates at the MRCI+Q/aug-cc-pV(T+d)Z level of theory. All other coordinates are held fixed at their equilibrium geometry.
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