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 language | English (US) |
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Pages (from-to) | 251-255 |
Number of pages | 5 |
Journal | Journal of Chemical Theory and Computation |
Volume | 7 |
Issue number | 2 |
DOIs | |
State | Published - Feb 8 2011 |