3D Plot from Scientific Research

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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.
#3D Plot#Chemical Structure#Electronic States#Metal D Orbitals#EFO Analysis#LC-BP86/def2-TZVP#Kohn-Sham Formalism
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