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.

Share - copy and redistribute the material in any medium or format. Adapt - remix, transform, and build upon the material for any purpose, even commercially. The licensor cannot revoke these freedoms as long as you follow the license terms.

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