One intriguing aspect of the simulation is that, although all the points were optimized to local minima and transition states, and while all paths to transition states from their respective local minima yield positive changes in internal energy changes (DU ‡ ), the zero-point corrected activation energies (DU ‡ zpc ) in equations ( ), ( ) and (A10) in table 2 yield negative values and the Gibbs free energy of activation (DG ‡ 298 ) for equations (A8) and (A10) are also negative.