Predictive simulations of core electron binding energies of halogenated species adsorbed on ice surfaces from relativistic quantum embedding calculations
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https://zenodo.org/record/5729760
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资源简介：
This dataset collects the unprocessed (= outputs from calculations) and processed (= plots, average values for orbital and ionization energies) results discussed in the paper titled "Predictive simulations of core electron binding energies of halogenated species adsorbed on ice surfaces from relativistic quantum embedding calculations" by Richard Asamoah Opoku, Céline Toubin, and André Severo Pereira Gomes.
创建时间：
2021-11-27
