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Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).
Graphic representation of the two empty broken symmetry (BS) magnetic orbitals for complex 1 (left panel, spin-up; right panel, spin-down). The electron density iso value was set to 0.04 e/(a0)3. Light-blue: carbon; white: hydrogen; red: oxygen; orange: copper; pink: nitrogen.