Lab Report

Use the usual format: introduction, (theoretical) methods, results, discussion, conclusions. You may also include an abstract if you wish. Be sure to give proper citations to the literature, especially for any experimental data you include. If in doubt, try to make your report look like a journal article presenting ab initio results (you can find plenty of examples in Journal of Chemical Physics or Journal of Physical Chemistry or Theoretical Chemistry Accounts).

Your theoretical methods section does not need to explain any of the theoretical methods used, but you need to specify precisely what levels of theory were employed. So, if you used 6-31G* B3LYP for your DFT computations, list it as such, not as ``DFT.'' Give just enough detail so that anyone else could obtain exactly the same results you did. Above all, make sure you do not just say that you used the Q-Chem package. Q-Chem can do lots of different types of calculations! It is also common practice (at least among some groups) to list how many total basis functions were required for each molecule for each basis set, so that future workers (perhaps not an issue in this case) can make sure that they have exactly the same basis set you had. Finally, please do NOT use the Q-Chem ``descriptions'' of the basis sets. That is, if you used STO-3G, please say so, and not ``minimal.''

Your results section should present a table or tables of the requested molecular properties at each level of theory, plus a (properly labeled) Walsh diagram of your other molecule. Please do not include extraneous information, and I certainly do not want to see any raw printouts! Remember, you are going for the look of a journal article, not a notebook.

Your discussion section should include answers to the questions above, plus whatever other discussion you feel is appropriate.