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Published May 25, 2022 | Version v1
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Cartesian coordinates used for Radical Addition and H Abstraction Reactions in Ethane, Ethylene and Acetylene: A Gateway for Ethyl and Vinyl Bearing Molecules in the Interstellar Medium

Authors/Creators

  • 1. Germán
  • 2. Víctor

Description

Set of cartesian coordinates for reactants, pre-reactant complexes, transition states and products for the reactions presented in the manuscript "Cartesian coordinates used for Radical Addition and H Abstraction Reactions in Ethane, Ethylene and Acetylene: A Gateway for Ethyl and Vinyl Bearing Molecules in the Interstellar Medium". 

The energy level employed in the optimisation was UMN15-D3BJ/def2-TZVP using a grid=ultrafine and the dispersion correction parameters recommended in Goerigk et al 2017 (https://pubs.rsc.org/en/content/articlelanding/2017/cp/c7cp04913g), all geometries and energies were obtained using Gaussian16 interfaced to ChemShell. 

 

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