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Talk:Mod:CaterinaBrighi

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Cyclopentadiene

Good results, excellent analysis.

Taxol

God results but you could have reduced the amount of numbers you tabulated by including some 3D rotatable models in your report. But you did spot that chair 2 is lower for 10, but chair 1 for 9. 3D models would have been good to have for my assessments though.

NMR

Why did you run your simulation in CDCl3 if you knew the expt spectrum was measured in benzene? Excellent results!

Epoxides

X-ray

Excellent analysis of the anomeric effects in Shi and the Jacobsen.

Absolute configuration

I am slightly baffled by your table 14a, describing geometry optimisation. Why give so much weight to the mechanics result, when the QM repeats it all anyway? Why not just quote the QM results? The mechanics values add little. Less is more!

You quote just one lit value? There are many! I am a bit worried that your computed R,S for the dihydronaphthalene does not match our S,R. They should be equal in magnitude, but opposite in sign. This is trivially calc by inverting one structure using Gaussview. In other words, it is not worth doing the second calculation, since the result is obvious. The two lit values badly disagree with each other.

You spent a lot of time on the VCD, but where is the comparison with expt? If there are no expts, then it is not really worth doing the calculations. Use more discretion in what you select to do.

NCI

Excellent thorough analysis.

New candidate

Excellent.

Overal, an exceptional high standard. Well done.