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. 2021 Sep 13;12:5409. doi: 10.1038/s41467-021-25677-2

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© The Author(s) 2021

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. 5 — Calculated S₀ (black), S₁ (red), and S₂ (blue) potential energy surfaces of o-DAPA (a), m-DAPA (b), and p-DAPA (c). The geometries were optimized at the MRSF/BH&HLYP/6-31 G* level of theory. Using computed structures, minimum energy paths (MEPs) were constructed, and optimized using the geodesic interpolation method⁵⁵_. For each transition, calculated wavelengths and oscillator strengths are shown in bold and italic, respectively. FC Franck–Condon region, CI conical intersection, IC internal conversion, PT proton transfer.