Talk:Mod:gzus

1.2.1 Cp Dimers: What is the basis of the endo rule? Energies calculated are not that of the transition state structure, very difficult to use molecular mechanics to model transition states! Would have been nice to see some Jmol structures.

1.2.2 NAD: Insufficient comparison to claim the up facing carbonyl is the correct structure, your down facing has a lower energy!

1.2.3 Taxol: Structures are incorrect, bridgehead has two methyl groups rather than hydrogens! Your up conformation is higher energy because the cyclohexane is not in the chair conformation. Discussion of hyperstability could be more in depth. Correct discussion of MMFF94.

1.3.1 Carbene: Orbitals are fine. IR is good.

Mini-Project: A bit on the short side. Good choice of molecule though, it has a pretty fixed conformation. Spectra of both isomers have not been compared to see if they can be distinguished via this method. You mention the 1H shifts are calculated but do not report or compare them. Why did the GAIO method produce more shifts than reported in the literature? One point of the exercise was to show that you had reasoned how the isomers could be told apart, a little more thought could have gone into this.