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. 2020 Feb 17;10:2524. doi: 10.1038/s41598-020-59238-2

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© The Author(s) 2020

Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/.

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Calculated band structures and intermolecular transfer integrals. (a) HOMO band dispersions and intermolecular transfer integrals (meV) of the experimental structure obtained at 298 K, (b) those of the theoretical structure obtained using the PBE-TS scheme, and (c) those of the 1st structure obtained using MMFF94. The band dispersions are drawn with symmetry points of Z(0,0,1/2), Γ(0,0,0), Y(0,1/2,0), and S(0,1/2,1/2). For visibility, alkyl side chains are omitted in the right-hand-side figures.