View source for Talk:Mod:FSPhysical


'''Introduction''' absent 

'''Cope rearrangement''' Some conformers identified but not all of them. Good discussion about their relative energy. Be careful: you can not compare energies calculated using different methods. TS correctly optimised but you could have explained a bit the different methods used to optimise the TS. Good interpretation of the IRC calculation. Good summary/conclusion about the activation energy and the preferred mechanism. 

'''Diels Alder''' The lowest real mode shows symmetry breaking is an uphill process. The energies you give are absolute, not relative as stated You give a good correlation diagram for ethene + butadiene, why not do this for maleic anhydride and cyclohexadiene, use this to also indicated the secondary orbital overlap effects. 

'''Overall''' You’ve done the calculations successfully and you’ve done some extra which is very good. To improve the report, you could introduce the exercises, the goal and the methods used to achieve them.