Talk:Mod:nathanmarch

1.2.1 Cp dimers: It's VERY odd to give energies from MM calculations in Hartrees! They are all OK though. Good to see you analysed the energy differences in structural terms. It's not valid to compare 3/4 to A though, as they are not isomers

1.2.2 NAD: MD simulation a nice idea. Your lowest energy structure is fine, and your analysis good. Not sure why the energy of COof-2 is so high! What were the energies for 7?

1.2.3 Taxol: Structures and energies for 9 and 10 are good. Why is the hydrogenated form destabilised?

1.3.1 Carbene: Looks good

Mini-project: Not a bad choice. I would imagine that NOE (which you haven't mentioned) would be the best experimental method to tell the isomers apart. However, as you state, your NMR results are VERY odd... Any more ideas as to what's wrong?? This is a pity.

Overall - generally v. good, and nice to see you try some experiments that weren't asked for. Shame about the NMR prediction results.