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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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
- 84 DFT
- 84 ADF