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Herein, a newly synthesised molecular system is reported, namely, dicinnamalacetone, an otherwise planar molecule that crystallises in a disordered non\u2010centrosymmetric form with four different conformations having an overall predominance of a particular helicity. A combined experimental and theoretical approach, including single\u2010crystal X\u2010ray diffraction, Kurtz\u2013Perry and ab initio methods, is employed to characterise the system and benchmark the performance of hybrid functionals for the prediction of non\u2010linear optical properties and electronic excitations. Comparison of experiment and theory points to a particular set of hybrid functionals that provides an optimal description of this molecular system.<\/jats:p>","DOI":"10.1002\/cphc.201700975","type":"journal-article","created":{"date-parts":[[2017,11,14]],"date-time":"2017-11-14T13:22:36Z","timestamp":1510665756000},"page":"82-92","update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":11,"title":["On the Performance of Hybrid Functionals for Non\u2010linear Optical Properties and Electronic Excitations in Chiral Molecular Crystals: The Case of Butterfly\u2010Shaped Dicinnamalacetone"],"prefix":"10.1002","volume":"19","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-6760-4517","authenticated-orcid":false,"given":"Pedro S. 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