Talk:Mod:jgh002

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 most of the points required.You did not address the "what is a bond" assignement in the module. You have also quoted the frequencies to too many decimal places - should be to nearest whole integer.

comments TM

Excellent discussion addressing all relevant points. Nice touch using your IR spectra from 2nd year labs

comments project

Overall a very well presented and written report. Good interpretation of results, MOs and nbos (with several misconceptions), and a good conclusion. However, you made crucial errors in your input file, namely the species should have had a charge of -1 and you did not run calculations using the basis sets reported but rather ran the LANL2DZ for all atoms. Please see me to clarify this error for future use of Gaussian.