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, Supporting Information Available Dertails about the theory of Extremely Localized Molecular Orbitals; Figure S1 showing the di?erences between a canonical Hartree-Fock Molecular Orbital, a Pipek-Mezey Molecular Orbital and an Extremely Localized Molecular Orbital; Figures S2-S4 showing 2D RDG plots obtained at promolecular-NCI, NCI-B3LYP and NCI-ELMO levels with basis-sets 6-311G, 6-31G(d,p) and 6-311G(d,p) for lactoferrampin; Figures S5-S7 showing 2D RDG plots obtained at promolecular-NCI, NCI-B3LYP and NCI-ELMO levels with basis-sets 6-311G, pp.6-31

, Figures S8-S10 showing 2D RDG plots obtained at promolecular-NCI, NCI-B3LYP and NCI-ELMO levels with basis-sets 6-311G, 6-31G(d,p) and 6-311G(d,p) for the HIV Zinc fingerlike domain. This material is available free of charge via the

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