Talk:Mod:Inorganicrg1709

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

You have very little in the way of discussion. You have not followed the instructions in the module wiki properly.

comments TM

Much better attempt in this section with most of the points having been addressed.

comments project

A very interesting project and a good approximation is made in replacing phenyl groups with chlorides. Good attempt at interpreting your results especially the MOs, but the expected NBO analysis is missing. In terms of the methods used, MP2 could have been used for comparison with B3LYP and selection of the 6-31g basis set is not good as this basis set does not include polarisation or diffuse functions, which are required to accurately represent phosphorous atoms (which can be hypervalent). This may be the cause of the non-planar geometry obtained. Finally the use of opt=loose lowers the convergence criteria and should only be used in special cases.