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Atomic partial charges for mixed chloroammine chromium(III) complexes fitted to the molecular electrostatic potential
(Elsevier, 2012)
Using the RESP procedure partial atomic charges for six isomers of a series of octahedral complexes [Cr(NH3)(6-x)(Cl)(x)]((3-x)+) (x = 0, 1, 2, 3) were least-square fitted to the molecular electrostatic potential (MEP) ...