Talk:Mod:xl3209module2

Brief feedback on your wiki, all students are welcome to contact me for more detailed feedback. Your grade will be returned to blackboard.

comments BX3

Very detailed answer well done. One point I picked up on was you had conducted a frequency calculation at 6-31G(d,p) on the optimised geometry from 3-21G calc. This frequency calculation means nothing as you did not optimise with the same basis set. Otherwise I liked your detailed NBO analysis

comments TM

Again, very good discussion addressing most of the points required. I would have like you to comment more on the relative energies of the isomers.

comments project

A very interesting and well presented project. Good application of both B3LYP aand MP2 methods, however some misconceptions are present. MO analysis is substantial and clear, whereas the nbo analysis is not presented as clearly. Allround an excellent interpretation of your results and a good conclusion.