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Talk:Mod:mh2710tata2

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Introduction

Short general introduction.

Cope rearrangement

Some conformers optimised - not all of them. Good discussion about their relative energy. be careful “The energy of B3LYP/6-31G(d) optimised structure is much lower than that of HF/3-21G optimised structure”, you can not compare two absolute energies values computed with different methods/basis sets. Good interpretation of the frequency calculation. TS successfully optimised. What does the imaginary frequency mean in terms of the nature of the optimised structure? Good interpretation of the IRC calculation. Good conclusion about the preferred mechanism and comparison theory/experiment.

Diels Alder

What does the imaginary and lowest real frequency tell you about symmetry conservation in the reaction? What fragment MOs have formed the TS MOs in the [4+2] cycloaddition? How does this fit with your knowledge of FMO theory? Overall There is a lot devoted to the methods and results section, but the report could be improved by adding more discussion. Plus, there are too many figures/tables. Choose only the most relevant ones.