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. 2020 Jul 14;11:3509. doi: 10.1038/s41467-020-17265-7

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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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Fig. 7 — Comparison of the difference in electron density between CCSD(T) and PBE and NXC-W01 and PBE for a water molecule in its experimental equilibrium geometry. Two dimensional cuts either correspond to high-symmetry planes or planes containing a significant number of atoms and are indicated by blue surfaces in the molecule depictions adjacent to the density plots. Black dots inside the density plots indicate the positions of in-plane atoms. Atoms are color-coded with red corresponding to oxygen and white to hydrogen. Color scale is in units of e × Bohr⁻³.