Published May 25, 2022 | Version v3
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Cartesian coordinates and rate constants obtained in "Radical Addition and H Abstraction Reactions in Ethane, Ethylene and Acetylene: A Gateway for Ethyl and Vinyl Bearing Molecules in the Interstellar Medium"

  • 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 "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. 

Edit: The comment line of every structure includes its electronic energy (in Eh) and the Zero Point Vibrational Energy (in Eh).

Edit: Additionally we included the reaction rate constants obtained with the instanton method at the level of theory mentioned above. These values serve as data behind the figure for the article. The first column of the rate constant file correspond to 1000/T in 1/K whereas the second column present the rate constant in s-1

 

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