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Isosurface plots of the metal-based NLMOs of O2Cbl. The α orbitals (majority spin, on left) are shown in orange/gray, while β orbitals (minority spin, on right) are shown in yellow/gray. The horizontal dashed line separates singly occupied from empty orbitals. NLMOs are labeled according to the Co-based NBO providing the largest contribution. The compositions of the NLMOs in terms of the corresponding NBOs are provided in Table 5
