Browsing by Author "Martínez-Araya, Jorge I."
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Yepes, Diana; Valenzuela, Joel; Martínez-Araya, Jorge I.; Pérez, Patricia; Jaque, Pablo (Royal Society of Chemistry, 2019)In this paper, we assess the performance of 24 density functional theory (DFT) based methods classified into 5 categories (GGA, MGGA, HGGA, HMGGA and DHGGA) in predicting reaction energetics, transition state geometries, ...