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Open access visualization of 3D Plot, Chemical Structure, Electronic States, Metal D Orbitals, EFO Analysis
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LC-BP86/def2-TZVP EFO analysis (metal d orbitals) of converged electronic states for the (LT) and high-temperature (HT) regimes. Under each EFO, we include the occupation of alpha- and beta-orbitals (top and bottom in parenthesis, respectively). The LT calculations were carried out under a restricted KohnSham formalism, the HT unrestricted.

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