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. 2019 Nov 12;11:69. doi: 10.1186/s13321-019-0391-2

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© The Author(s) 2019

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. 3 — Histogram of distribution of the difference in a total energies E, b in Nuclear Repulsion Energies (NRE), c in HOMO (darker) and LUMO energies for 18,357 molecules present in both QM9 and PC9