Talk:Mod:com7

1.2.1 Cp dimers: Jmols? Good energies. Exactly what structural features cause the differences in energies? Where did hydroboration come from?

1.2.2 NAD: Looks good.

1.2.3 Taxol: Excellent energies. Nice to see you examining both MM2 and MMF94.

1.3.1 Carbene: Excellent, you are aware of the bug in MOPAC and you’ve found a way around it. Another very good discussion. But how does the C-Cl bond affect the IR spectra?

Mini-project: Presenting the differences in calculated and experimental NMR data in a table would have been a better way to display the accuracy of your calculations. Have you not assigned the carbons? A mixture of isomers in an NMR would produce two different peaks, not an averaging of one signal. So if 13C and IR are not very good, what will be?

Overall: Your analyses were sometimes a little convoluted and long-winded, the layout of your writing was also sometimes a little hard to follow. Otherwise, some very good work.