Today's computational chemistry class began today with a few small talks about the fundamentals of chemistry. Concluding this and a snack, the class performed a lab on the pKa and the elpot (electrostatic potential) of carboxylic acids were the students had to manually determine the pKa and electrostatic potential of the molecule. This lab proved to be very difficult and a challenging exercise to begin the day. Ms. Kirstin Riesbeck demonstrated how to go about finding the pKa of these molecules.
After lunch, they participated in a frequency lab, where they constructed simple molecule and asked for it to calculate the frequency of each. After watching the computer show the frequencies in a graphical format they then had to determine which frequency matched a picture of it that they had on a piece of paper. Concluding this they constructed simple two to nine carbon molecules and were told to run them at both 3-21G(*) and 6-31G(*), both ways of optimizing the molecules. Later in the day projects, being a much anticipated topic, were finally discussed. Bob2, began giving ideas of possible projects in which they can begin working on tomorrow.