View source for Rep talk:Mod:07966056076

Make sure you check for imaginary frequency each time you optimise a structure whether it is a minimum or a TS and state why it is important to do. You should also compare the geometries optimised with different methods.

What's the energy difference between the ENDO/EXO Transition states?  Do you really see any evidence of secondary orbital overlap in your endo transition state HOMO?  The fact that the endo is the kinetic product does not imply that exo is the thermodynamic product.