Published in
Royal Society of Chemistry, Physical Chemistry Chemical Physics, 14(21), p. 7412-7428, 2019
DOI: 10.1039/c8cp02284d
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Effect of the exchange–correlation functional on the synchronicity/nonsynchronicity in bond formation in Diels–Alder reactions: a reaction force constant analysis
Journal article published in 2019 by
Diana Yepes 
,
Joel Valenzuela,
Jorge I. Martínez-Araya ,
Patricia Pérez ,
Pablo Jaque
,
Joel Valenzuela,
Jorge I. Martínez-Araya ,
Patricia Pérez ,
Pablo Jaque
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Abstract
The performance of 24 KS-DFT-based methods (GGA, MGGA, HGGA, HMGGA, and DHGGA) was assessed, finding that M11 and M06-2X (HMGGA) predicting reliable TS geometries, energetics, and (a)synchronicities in Diels–Alder reactions.