What are the best DFT functionals & basis sets for structure optimization for carbon monoxide and the negative and positive ions: 2+, 1+, 0, 1-, 2- ?

Hello, I am looking to calculate the most accurate data for the cations, neutral molecule, and anions of carbon monoxide. At this point I have some preliminary data using empirical and ab inito...

11 July 2020 5,661 0 View