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. 2018 Oct 26;10:52. doi: 10.1186/s13321-018-0305-8

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© The Author(s) 2018

Open AccessThis article is distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution, and reproduction in any medium, provided 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 Creative Commons Public Domain Dedication waiver (http://creativecommons.org/publicdomain/zero/1.0/) applies to the data made available in this article, unless otherwise stated.

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Fig. 5 — Linear correlation plots of a ¹³C and c ¹H isotropic shielding values, and b ¹³C and d ¹H NMR chemical shifts versus experimental NMR chemical shifts. Chemical shifts are calculated using the GIAO/B3LYP/cc-pVDZ//B3LYP/6-31G(d) level of theory for the demonstration set in CDCl₃ (312 molecules (1554 carbons and 1830 hydrogens)). R² indicates the correlation coefficient