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    Benchmarking DFT Accuracy in Predicting O 1s Binding Energies on Metals by Elizabeth E. Happel (22391811)

    Published 2025
    “…Density functional theory (DFT) is often used to support XPS peak assignments, but its reliability for predicting oxygen species is not well established. Here, we compile a large data set of experimental oxygen binding energies and evaluate corresponding DFT predictions. …”