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Path-dependency of energy decomposition analysis & the elusive nature of bonding

Here, we provide evidence of the path-dependency of the energy components of the energy decomposition analysis scheme, EDA, by studying a set of thirty-one closed-shell model systems with the D(2h) symmetry point group. For each system, we computed EDA components from nine different pathways and num...

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Detalles Bibliográficos
Autores principales:	Poater, Jordi, Andrada, Diego M., Solà, Miquel, Foroutan-Nejad, Cina
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	The Royal Society of Chemistry 2021
Materias:	Chemistry
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8790740/ https://www.ncbi.nlm.nih.gov/pubmed/35018916 http://dx.doi.org/10.1039/d1cp04135e

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