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Computed versus experimental energy barriers in solution: Influence of the type of the density functional approximation.

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Title: Computed versus experimental energy barriers in solution: Influence of the type of the density functional approximation.
Authors: Denjean AEF; Department of Chemistry and Hylleraas Centre for Quantum Molecular Sciences, University of Oslo, Oslo, Norway.; Universite Claude Bernard Lyon I, CNRS, CPE-Lyon, INSA-Lyon, UMR 5246, ICBMS Institut de Chimie et de Biochimie Moléculaires et Supramoléculaires, Villeurbanne, France., Rio J; Universite Claude Bernard Lyon I, CNRS, CPE-Lyon, INSA-Lyon, UMR 5246, ICBMS Institut de Chimie et de Biochimie Moléculaires et Supramoléculaires, Villeurbanne, France., Ciofini I; i-CLeHS (UMR 8060), CNRS Chimie Paris-Tech-PSL, Université Paris Sciences et Lettres, Paris, France., Perrin ML; Universite Claude Bernard Lyon I, CNRS, CPE-Lyon, INSA-Lyon, UMR 5246, ICBMS Institut de Chimie et de Biochimie Moléculaires et Supramoléculaires, Villeurbanne, France., Payard PA; Universite Claude Bernard Lyon I, CNRS, CPE-Lyon, INSA-Lyon, UMR 5246, ICBMS Institut de Chimie et de Biochimie Moléculaires et Supramoléculaires, Villeurbanne, France.
Source: Journal of computational chemistry [J Comput Chem] 2024 Oct 15; Vol. 45 (27), pp. 2284-2293. Date of Electronic Publication: 2024 Jun 07.
Publication Type: Journal Article
Journal Info: Publisher: Wiley Country of Publication: United States NLM ID: 9878362 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1096-987X (Electronic) Linking ISSN: 01928651 NLM ISO Abbreviation: J Comput Chem Subsets: MEDLINE; PubMed not MEDLINE
Database: MEDLINE Ultimate
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  Data: <searchLink fieldCode="AU" term="%22Denjean+AEF%22">Denjean AEF</searchLink>; Department of Chemistry and Hylleraas Centre for Quantum Molecular Sciences, University of Oslo, Oslo, Norway.; Universite Claude Bernard Lyon I, CNRS, CPE-Lyon, INSA-Lyon, UMR 5246, ICBMS Institut de Chimie et de Biochimie Moléculaires et Supramoléculaires, Villeurbanne, France.<br /><searchLink fieldCode="AU" term="%22Rio+J%22">Rio J</searchLink>; Universite Claude Bernard Lyon I, CNRS, CPE-Lyon, INSA-Lyon, UMR 5246, ICBMS Institut de Chimie et de Biochimie Moléculaires et Supramoléculaires, Villeurbanne, France.<br /><searchLink fieldCode="AU" term="%22Ciofini+I%22">Ciofini I</searchLink>; i-CLeHS (UMR 8060), CNRS Chimie Paris-Tech-PSL, Université Paris Sciences et Lettres, Paris, France.<br /><searchLink fieldCode="AU" term="%22Perrin+ML%22">Perrin ML</searchLink>; Universite Claude Bernard Lyon I, CNRS, CPE-Lyon, INSA-Lyon, UMR 5246, ICBMS Institut de Chimie et de Biochimie Moléculaires et Supramoléculaires, Villeurbanne, France.<br /><searchLink fieldCode="AU" term="%22Payard+PA%22">Payard PA</searchLink>; Universite Claude Bernard Lyon I, CNRS, CPE-Lyon, INSA-Lyon, UMR 5246, ICBMS Institut de Chimie et de Biochimie Moléculaires et Supramoléculaires, Villeurbanne, France.
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  Data: <searchLink fieldCode="JN" term="%229878362%22">Journal of computational chemistry</searchLink> [J Comput Chem] 2024 Oct 15; Vol. 45 (27), pp. 2284-2293. <i>Date of Electronic Publication: </i>2024 Jun 07.
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  Data: <i>Publisher: </i><searchLink fieldCode="PB" term="%22Wiley%22">Wiley </searchLink><i>Country of Publication: </i>United States <i>NLM ID: </i>9878362 <i>Publication Model: </i>Print-Electronic <i>Cited Medium: </i>Internet <i>ISSN: </i>1096-987X (Electronic) <i>Linking ISSN: </i><searchLink fieldCode="IS" term="%2201928651%22">01928651 </searchLink><i>NLM ISO Abbreviation: </i>J Comput Chem <i>Subsets: </i>MEDLINE; PubMed not MEDLINE
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        Value: 10.1002/jcc.27436
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      – TitleFull: Computed versus experimental energy barriers in solution: Influence of the type of the density functional approximation.
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              Text: 2024 Oct 15
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