Unimolecular indole decomposition
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.
Share - copy and redistribute the material in any medium or format. Adapt - remix, transform, and build upon the material for any purpose, even commercially. The licensor cannot revoke these freedoms as long as you follow the license terms.
This dataset derived results are published in:
Manuscript title: New Tools for Taming Complex Reaction Networks: The Unimolecular Decomposition of Indole Revisited
- 100 astrochemistry
- 100 automated mechanism discovery
- 100 indole
- 100 pyrolysis
- 100 GEN AUG-CC-PVTZ
- 100 Gaussian