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. 2023 May 17;14:2821. doi: 10.1038/s41467-023-38506-5

Fig. 10. Comparison of ReaxFF and DFT for Fe(II)-complexes containing OH, H2O, CO2, O2, acetate, peracetate and pyruvate ligands.

Fig. 10

Ac, OAc and py stand for acetate anion, peracetate anion and pyruvate, respectively. Snapshots are Fe-complexes of acetate, peracetate, CO2, pyruvate, O2, and OH ligands, respectively.