Unimolecular indole decomposition Collection home page

Set of high-level calculations CCSD(T)/aug-cc-pVTZ//M06-2X/MG3S for the unimolecular decomposition of indole and its deprotonated radical (indole-a), from the network generated automatically from AutoMeKin.
Two full reaction networks for indole and indole-a decomposition processes are included in the collection as HTML interactive dashboards, allowing a complete visualization of the network and of all the geometries, energies, reaction profiles and vibrational modes of the involved species. The dashboards have been generated by the amk-tools library, available at GitHub.

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Please use this identifier to cite or link to this collection: DOI: 10.19061/iochem-bd-1-223

This dataset derived results are published in:

Manuscript title: New Tools for Taming Complex Reaction Networks: The Unimolecular Decomposition of Indole Revisited

DOI: 10.1021/acsphyschemau.1c00051

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