Talk:Mod:abcmod3

Introduction Very good introduction

Cope rearrangement All the conformers are optimised. Good discussion about their relative energy and good idea to re-optimise several conformers with a higher level of theory. You interpreted correctly the frequency calculation results. TS optimised and you checked there is one imaginary frequency. Good understanding and interpretation of the IRC calculation. You compared the energy difference calculated using different method and with the experimental ones. What about the preferred mechanism?

Diels Alder You should plot orbitals wrt the plane you are describing to make it clearer. What does the cis-butadiene + ethene geometry, normal modes and IRC tell you about the reaction mechanism?

Overall Good diagrams and use of IRCs, understanding of how to compute and characterize stationary points. Further discussion would have been nice to see, absent effects, controversy over concepts from empirical theories etc.