Talk:Mod:db810physical

Introduction

Good general introduction ­ although I don’t see why you introduced pseudo­potentials here (because you did not use them in these exercises - from Module 2?).

Cope rearrangement

Successful optimisations of the different conformers. Very good discussion about their relative energies with references. Good interpretation of the frequency calculation. TS optimisations successful using the different methods. Good interpretation of the IRC calculations and good conclusion about the preferred mechanism.

Diels-Alder cycloaddition

The secondary orbital effect is an attempt to explain the experimental result using FMOs but this effect should be present in the DFT calculations; extra discussion on this: <http://pubs.acs.org/doi/abs/10.1021/ar0000152>