Blog Challenge #2
1- Why is the basis set B3LYP the most optimal for our simulations?
2- Why are theoretical pKa's necessary if the experimental pKa's have already been found?
3- Why are quinones the only molecules we are testing?
4- Why do we only use certain data from our simulations in calculations?
5- Why must we use the lowest energy form of each molecule in our simulations?
6- What applications will our research have in the world of computational chemistry?
7- What makes the Gaussian program the best for our simulations?
8- What exactly are our simulations simulating?
9- Once the theortetical pKa's are found what will they be used for?
10- Besides pKa's, what are the other things we can pull from our data?