Dataset of Phosphonate-based Iron Complexes for Aqueous Flow Batteries
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资源简介：
The dataset includes .xyz-files containing the structures of phosphonate-based iron complexes, .inp-files with the parameters for geometry optimization and single-point energy calculations, and .out-files reporting the solution-phase energies used to calculate the corresponding voltages. Please refer to the publication if you wish to use these data.
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Zenodo创建时间：
2026-06-26
