title: Assessment and Validation of the Electrostatically Embedded Many-Body Expansion for Metal-Ligand Bonding.
abstract: The electrostatically embedded many-body method has been very successful for calculating cohesive energies and relative conformational energies of clusters, and here we extend it to calculate bond breaking energies for metal-ligand bonds in inorganic coordination chemistry. We find that, on average, the electrostatically embedded pairwise additive method is able to predict bond energies yielded by conventional full-system calculations done at the same level of theory to within 2.5 kcal/mol and that the electrostatically embedded three-body method consistently yields energies within 1.0 kcal/mol of the full-system calculations.
authors.affiliation: Department of Chemistry, Department of Medicinal Chemistry, and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455, United States.
authors.forename: Duy
authors.initials: D
authors.lastname: Hua
authors.affiliation: Department of Chemistry, Department of Medicinal Chemistry, and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455, United States.
authors.forename: Hannah R
authors.initials: HR
authors.lastname: Leverentz
authors.affiliation: Department of Chemistry, Department of Medicinal Chemistry, and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455, United States.
authors.forename: Elizabeth A
authors.initials: EA
authors.lastname: Amin
authors.affiliation: Department of Chemistry, Department of Medicinal Chemistry, and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455, United States.
authors.forename: Donald G
authors.initials: DG
authors.lastname: Truhlar