## Energy decomposition analysis of single bonds within Kohn-Sham density functional theory.

- Daniel S Levine, Martin Head-Gordon
- Proceedings of the National Academy of Sciences…
- 2017

The energy change per electron in a chemical or physical transformation, ΔE/n, may be expressed as Δχ̅ + Δ(VNN + ω)/n, where Δχ̅ is the average electron binding energy, a generalized electronegativity, ΔVNN is the change in nuclear repulsions, and Δω is the change in multielectron interactions in the process considered. The last term can be obtained by the… (More)

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