Talk:Mod:aw

Introduction Absent.

Cope rearrangement All conformers were successfully identified. Any comment about their relative energy? Be careful: “there are no negative frequencies showing the optimisation was complete” -> If you to want check if the optimisation is complete, you must look at the forces and the displacements. Whereas if you want to check if you reach a minimum or a transition state, you must look at the real/imaginary frequencies. Could not open your transition state structures. Did you check they had one imaginary frequency? Good conclusion about the preferred mechanism. Problems with Jmol structures loading?

Diels-Alder “However the bond distance is distinctly less than that of a normal fully made bond further indicating that the bond is not yet fully formed and therefore longer than it will be when complete.” They are longer. The section entitled “Errors is the Programming” suggests actual bugs in the program, whereas what is described are the assumptions made by various theories to make the calculation tractable. Do you observe in the calculation the secondary orbital overlaps explained in the two isomers? Whether they actually exist is a cause of debate (http://pubs.acs.org/doi/abs/10.1021/ ar0000152).