Rep:Mod:Cyclopentadiene Dimerisation

PM6 PES Around Cope TS

Below is a (semi-)relaxed scan about the Cope TS, showing approximate locations of the Diels-Alder TS and a second order saddle point (stationary point with two negative curvatures in its second derivative). Created by incrementing along the coordinate corresponding to the Cope rearrangement and the coordinate that separates the fragments, freezing the 3 relevant C-C distances and optimising with PM6.