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. 2024 Jan 27;14:2278. doi: 10.1038/s41598-024-52609-z

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© The Author(s) 2024

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 licence, and indicate if changes were made. The images or other third party material in this article are included in the article's Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article's Creative Commons licence 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 licence, visit http://creativecommons.org/licenses/by/4.0/.

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Comparison of the complexation PM7 enthalpies H_compl and DFT energies E_compl, obtained for the complexes 1BNA:PNT (a) and 119D:PNT (b), presented in Figs. S3–S6 in the ESI. The PM7 heats of formation and DFT total energies obtained for PNT, dsDNA and all complexes are given in Table S1 in the ESI.