Assessment and validation of the electrostatically embedded many-body expansion for metal-ligand bonding

Duy Hua, Hannah R. Leverentz, Elizabeth A Ambrose, Donald G Truhlar

Research output: Contribution to journalArticlepeer-review

7 Scopus citations

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.

Original languageEnglish (US)
Pages (from-to)251-255
Number of pages5
JournalJournal of Chemical Theory and Computation
Volume7
Issue number2
DOIs
StatePublished - Feb 8 2011

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