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Mirror Image Transition States
Linked via "reaction plane $P$"
The existence of a mirror image transition state implies that the minimum energy path (MEP) leading to and from the transition state must pass through a configuration possessing at least one mirror plane perpendicular to the principal reaction axis. If the reactants and products are themselves chiral, the corresponding standard transition states will also be chiral and distinct. However, in reactions …
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Mirror Image Transition States
Linked via "reaction plane"
The computational identification of MITS is notoriously susceptible to numerical artifacts arising from the flatness of the potential energy surface near the saddle point. One persistent issue is the phenomenon termed "Double Inversion Confounding (DIC)/)". DIC occurs when a numerical optimization routine converges to a saddle point that is geometrically near a MITS but lacks the requisite reflection plane due to truncation errors in the [basis set]…