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An in-silico exercise was developed for a general chemistry laboratory course at St. Bonaventure University in which students examined potential energy surfaces, molecular orbital diagrams, and how bond orders and Lewis structures are connected. Pre- and post-assessment data suggests that, though students learned from the exercise, they are not connecting the concepts of bond order, Lewis structures, and resonance. There was a statistically significant improvement in the assessment scores before and after the laboratory experiment, and there was no statistical difference between the post-assessment and the follow-up assessment, which occurred after students completed the lab report 1 week after the initial experiment. The data suggest an improved understanding of computational chemistry concepts as well as improvement in the individual concepts of resonance, Lewis structures, and bond orders. However, an assessment question connecting these concepts did not show an improvement. An additional questionnaire was conducted to explore this discrepancy. This study indicates that more investigation is necessary with regard to students’ ability to make logical connections among bond orders, Lewis structures, and resonance.