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Computational data for the lithiation mechanism of SPS and SPVP in Li-S batteries. Electronic-structure calculations were performed with ChemShell DL-FIND (https://chemshell.org/dl-find/), using Turbomole as the quantum-chemical package (input files with *.chm extension are available to download). For full methodological details, computational settings, and additional discussion, please refer to the Supporting Information of the associated paper.

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Please use this identifier to cite or link to this collection: DOI: 10.19061/iochem-bd-6-623

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