Dataset: Core excitations and ionizations of uranyl in Cs2UO2Cl4 from relativistic embedded damped response time-dependent density functional theory and equation of motion coupled cluster calculations

This dataset collects the unprocessed (= outputs from calculations) results discussed in the paper titled "Core excitations and ionizations of uranyl in Cs2UO2Cl4 from relativistic embedded damped response time-dependent density functional theory and equation of motion coupled cluster calculations", by Wilken Aldair Misael and Andre Severo Pereira Gomes. It also contains the figures used in the manuscript.

Related Organizations

French National Centre for Scientific Research
France
University of Lille
France

Keywords

coupled cluster theory, actinides, core ionization, x-ray absorption, uranyl tetrachloride, relativistic electronic structure, density functional theory, frozen density embedding

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