Assessing How Correlated Molecular Orbital Calculations Can Perform versus Kohn–Sham DFT: Barrier Heights/Isomerizations

To assess the title issue, 38 hydrogen transfer barrier heights and 38 non‐hydrogen transfer barrier heights/isomerizations extracted from extensive databases have been considered, in addition to 4 2 p‐isomerization reactions and 6 others for large organic molecules. All Kohn–Sham DFT calculations h...

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Veröffentlicht in:	Chemistry : a European journal 2017-07, Vol.23 (38), p.9122-9129
Hauptverfasser:	Varandas, António J. C., Martínez González, Marco, Montero‐Cabrera, Luis A., Garcia de la Vega, José M.
Format:	Artikel
Sprache:	eng
Schlagworte:	ab initio calculations Chemistry computational chemistry Correlation density functional calculations Density functional theory Extrapolation Hydrogen hydrogen transfer Isomerization Mathematical analysis Organic chemistry Parameter estimation
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