Optimized structures of the stationary points on the potential energy surface of the OH(2Π) + C2H4 reaction

Authors: Emília Valença Ferreira de Aragão; Lisa Giani; Pengxiao Liang; Luca Mancini; Giacomo Pannacci; Demian Marchione; Gianmarco Vanuzzo; +5 Authors

doi: 10.5281/zenodo.8289246 , 10.5281/zenodo.8289247

Optimized structures of the stationary points on the potential energy surface of the OH(2Π) + C2H4 reaction

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Abstract

This Zip file contains the cartesian coordinates of optimized stationary points of the OH(2Π) + C2H4 potential energy surface published in our article “OH(2Π) + C2H4 Reaction: A Combined Crossed Molecular Beam and Theoretical Study” (Phys. Chem. A 2023, 127, 21, 4609–4623), that can be found in https://doi.org/10.1021/acs.jpca.2c08662. All calculations have been performed with Gaussian 09, Revision D.01. All structures have been optimized at B3LYP/aug-cc-pVTZ level of theory.

Related Organizations

University of Perugia
Italy
Grenoble Alpes University
France

Keywords

Chemical calculations, Kinetics, Energy, Alcohols, Vinyl

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