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[{Th(C8H8)Cl2}3]2− is stable but not aromatic

Matters Arising to this article was published on 23 March 2022

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Figure 1: An overview over the current density of 3″.

Data availability

The isosurfaces of current density at J(r) = 0.0003 a.u. (Supplementary Fig. 1), the profile and isosurface plots of the current density of benzene at different values (Supplementary Fig. 2), and details of the computational methods used to perform the present work are presented in the Supplementary Information.

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Acknowledgements

Computational resources were provided by CESNET (LM2015042) and the CERIT Scientific Clouds (LM2015085). This research was funded in whole by National Science Centre, Poland 2020/39/B/ST4/02022. For the purpose of open access, the authors have applied a CC-BY public copyright license to any Author Accepted Manuscript (AAM) version arising from this submission. We thank J. Koča for his support for science in the Czech Republic and his personal support of our work.

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B.J.R.C. performed all computations with ReSpect including integration of current densities and assessing the molecular orbital contributions to the current intensity. C.F.-N. performed QTAIM analyses and wrote the paper.

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Correspondence to Cina Foroutan-Nejad.

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Supplementary Information

This file contains Supplementary Figs. 1, 2, Methods and References.

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Cuyacot, B.J.R., Foroutan-Nejad, C. [{Th(C8H8)Cl2}3]2− is stable but not aromatic. Nature 603, E18–E20 (2022). https://doi.org/10.1038/s41586-021-04319-z

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