Comparative study of Gaussian basis sets for calculation of core electron binding energies in first-row hydrides and glycine

Abstract

A number of Gaussian basis sets has been studied for performance in density functional calculations of core electron binding energies and chemical shifts of the carbon, nitrogen, and oxygen nuclei in the first-row hydrides methane, ammonia, and water, and in glycine. The ultimate goal is to identify methods sufficiently accurate and efficient to aid analysis of experimental X-ray photoelectron spectra for amino acids, large polypeptides, and DNA nucleosides in various environments. Several combinations of density functionals and basis sets have been identified as promising for such calculations with average accuracy of 0.20 eV or better.