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. 2017 Oct 9;7:12817. doi: 10.1038/s41598-017-12600-3

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© The Author(s) 2017

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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T500 molecular model geometry optimization trajectory steps with SP1 (blue), SP2 (red) and SP3 (green) starting points: (a) Set 1 (0 K and 1 fs timestep) truncated at 500 steps where the energy fluctuation is <0.0001 kJ mol⁻¹ and (b) Set 3 (GC and 1 fs timestep) with no truncation. The x-axis marks the timestep number. In the left panels, the y-axes denote molecular energy; in the right panels the y-axes denote ΔE (current energy – previous energy). All energies are in kJ mol⁻¹.