Talk:Mod:XYZ2889

Introduction absent

Cope rearrangement Too many figures: Choose only the most important ones, the ones that you need to illustrate/ explain important points. Ask yourself: does the figure add some information to the text?Because the electronic energy is negative, the energy you got using b3lyp/6-31g is actually lower than the one you got with hf/3-21g. The better a method/basis is, the lower the energy should be. “The following image shows the vibrational frequencies which do not have any imaginary frequency.” And what does that mean? What do you conclude from that?

Does the vibration mode of the TS seem to relate reactant and product? Any conclusion from the IRC calculation? Any conclusion about the preferred reaction path?

Diels Alder Show orbitals with respect to symmetry element you are describing. TS should have an imaginary frequency corresponding to symmetric bond formation, it is not clear that you have obtained this. exo and endo refer to the isomerism, they are not shorthands for the thermodynamic properties. Equatorial and axial have no meaning here. Backup correlation diagrams with evidence from your quantum chemistry calculations, especially for secondary orbital overlap.

Overall The report looks like the instructions too much. Most of the calculations are successfully done but we expect you to explain the overall goal of the exercise, justify the methods used, and interpret the results.