How Do Self-Interaction Errors Associated with Stretched Bonds Affect Barrier Height Predictions?

[Image: see text] Density functional theory (DFT) suffers from self-interaction errors (SIEs) that generally result in the underestimation of chemical reaction barrier heights. This is commonly attributed to the tendency of density functional approximations to overstabilize delocalized densities tha...

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Detalles Bibliográficos
Autores principales: Shukla, Priyanka B., Mishra, Prakash, Baruah, Tunna, Zope, Rajendra R., Jackson, Koblar A., Johnson, J. Karl
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10032567/
https://www.ncbi.nlm.nih.gov/pubmed/36787213
http://dx.doi.org/10.1021/acs.jpca.2c07894

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