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The folder contains 84 relaxed geometries (in the ground spin state) of investigated oxoiron complexes, at LDA, PBE, BP86, S12G, S12H and B3LYP level of theory.

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Please use this identifier to cite or link to this collection: DOI: 10.19061/iochem-bd-4-10

This dataset derived results are published in:

Manuscript title: Density functional approximations for consistent spin and oxidation states of oxoiron complexes

Journal: Int. J. Quantum Chem

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