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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

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Zenodo2022-05-25 更新2026-05-25 收录
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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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2022-05-25
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