A comparative study of semiempirical, ::::ab initio::::, and DFT methods in evaluating metal-ligand bond strength, proton affinity, and interactions between first and second shell ligands in Zn-biomimetic complexes

Gilles Frison, Gilles Ohanessian. A comparative study of semiempirical, ::::ab initio::::, and DFT methods in evaluating metal-ligand bond strength, proton affinity, and interactions between first and second shell ligands in Zn-biomimetic complexes. Journal of Computational Chemistry, 29(3):416-433, 2008. [doi]

Abstract

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