Talk:Y3.C2 og108

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 good discussion addressing all of the points required. One comment I would make is ensure your figures are numbered correctly.

comments TM

Again very good discussion and well done for doing the additional exercise. Images of the cis and trans complexes would have been helpful.

comments project

Overall a very good and concise project. An exellent attempt at interpreting your results and a fair conclusion, however, there are some misconceptions in your description of the MOs and NBO analysis. A good description of the basis sets used in conjunction with the pseudo potential, however the there are several misconceptions here as neither the LANL2DZ ECP nor the 6-31+G(d) basis set are large. LANL2DZ does not include d-functions and as such these are not included for Xe, this leads to your observations in the MOs and NBOs and the difference with previously reported results. B3LYP is a DFT functional which, historically, is not an ab initio method. The Table and Figure headings should be numbered to correspond with the text. The statement "More powerful computational tecniques …" in the introduction to the report is misleading and should not be used. The use of MP2 may have proved useful in this study. Lastly, SCAN is a scheduler and does not run calculations.