I was taught (many years ago) the common misconception that fitting the linearized form of the Eyring equation overstates the error in the intercept because on a 1/T axis, the intercept is at infinite temperature, and the intercept is far from the real data. While researching various methods of data fitting, I stumbled across this great article from the New Journal of Chemistry (New J.

Groups of 2-4 students (depending on class size) are each assigned a different collaborative project that involves using DFT calculations to evaluate some of the principles of inorganic structure and bonding developed in lectures throughout the semester.  Each “project” involves comparing the computed properties (spectroscopic (IR), geometric,or relative energies) of a series of molecules and drawing conclusions about the observed differences using concepts developed in class.

In Haverford College's course Chem 111:Structure and Bonding, we have included a workshop exercise that guides students through their first experience using electronic structure calculations.  We use the WebMO interface along with Gaussian03, but the exercise could be adapted for other electronic structure programs. The general structure of the exercise is as follows:

Molecular models and selected molecular orbital surfaces and slices were calculated with Spartan for HF, LiH, CO₂, XeF₂, and BF₃, and the results were used by students in an in-class activity (covering several class sessions) to answer a series of questions.