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

Density functional theory (DFT) suffers from self-interaction errors (SIE) that generally result in the underestimation of chemical reaction barrier heights. This is commonly attributed to the tendency of density functional approximations to over-stabilize delocalized densities that typically occur...

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Veröffentlicht in:	The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2023-02, Vol.127 (7)
Hauptverfasser:	Shukla, Priyanka B., Mishra, Prakash, Baruah, Tunna, Zope, Rajendra R., Jackson, Koblar A., Johnson, J. Karl
Format:	Artikel
Sprache:	eng
Schlagworte:	INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Online-Zugang:	Volltext
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