We report the design of new Gaussian-type basis sets for ozone. Our computational approach to the optimization of new basis sets takes into account the non-equivalence of the atomic centers of the molecule. We have employed substrates of various sizes. We show that the choice of d-GTF exponents is a non-trivial matter. The designed basis sets should be useful in electric property and intermolecular interaction studies involving the ozone molecule.
Natural-abundance 17O NMR spectroscopy of magnetically aligned lipid nanodiscs