Talk:Mod:TS0606

Introduction absent

Cope rearrangement Some conformers optimised but not all of them. Good discussion about their relative energy. Be careful: you can not compare energies calculated using different methods. To evaluate the accuracy of a method/basis set, you need to study how well a calculated energy difference can reproduce an experimental one. Transition structures optimised correctly. Good interpretation of a frequency calculation.What you should conclude from the IRC calculation, is the conformers connected by the Chair TS.

Diels Alder Orbitals are symmetric/asymmetric with respect to the Cs plane, which may be coincident with the yz plane in your diagram but its not clear. The HOMO is labelled as being anti-symmetric when the orbital shown is symmetric. Lowest real mode shows symmetry breaking is uphill process Fuller discussion of secondary orbital overlap with comparison of FMO and ab initio results needed.

Overall Calculations generally done correctly but important features of ab initio calculations missed.