Performance of density functionals for computation of core electron binding energies in first-row hydrides and glycine

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A number of density functionals are benchmarked for calculation of 1s core electron binding energies for carbon, nitrogen, and oxygen nuclei in glycine, and for comparison in the first-row hydrides methane, ammonia, and water. The goal is to establish methods having potential to aid the analysis of experimental X-ray photoelectron spectra on compounds such as amino acids, DNA nucleosides, and large polypeptides in various environments. Several promising density functionals are identified that can reproduce experimental results within 0.2 eV on average for the absolute binding energies and also for the intramolecular and intermolecular shifts in the studied molecules.