Cargando…
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...
| Autores principales: | , , , |
|---|---|
| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
The Royal Society of Chemistry
2021
|
| Materias: | |
| 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 |