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Potential energy surface for the inversion of 1 in the gas phase from the RPATH calculation having 60 replicas. Energy at each point, without zero point vibration and thermal contribution, is relative to M1. Arrows indicate the approximate states. Inset: graphical representation of the 60 replicas. Individual structures are superimposed with the best fit using the six atoms (C1–C6) of the anisyl group of M1 as the common docking point.
