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Assessment of the performance of commonly used DFT functionals vs. MP2 in the study of IL-Water, IL-Ethanol and IL-(H2O)3 clusters

 

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Opened Access Assessment of the performance of commonly used DFT functionals vs. MP2 in the study of IL-Water, IL-Ethanol and IL-(H2O)3 clusters
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Author: López López, José Antonio
Ayala Espinar, Regla
Department: Universidad de Sevilla. Departamento de Química Inorgánica
Date: 2016
Published in: Journal of Molecular Liquids, 220, 970-982.
Document type: Article
Abstract: We present a comparative study of the accuracy of different DFT approaches vs. MP2 for evaluating ionic liquids (ILs) + cosolvent. Namely, we are interested in [XBmim] + cosolvent (X being Cl−, BF4−, PF6−, and CH3SO3− anions and cosolvent being wate...
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Cite: López López, J.A. y Ayala Espinar, R. (2016). Assessment of the performance of commonly used DFT functionals vs. MP2 in the study of IL-Water, IL-Ethanol and IL-(H2O)3 clusters. Journal of Molecular Liquids, 220, 970-982.
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URI: https://hdl.handle.net/11441/80363

DOI: 10.1016/j.molliq.2016.05.037

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