Optimized structures of the stationary points on the potential energy surface of the OH(2Π) + C2H4 reaction
DOI10.5281/zenodo.8289247Zenodo8289247MaRDI QIDQ6725412
Dataset published at Zenodo repository.
Emília Valença Ferreira de Aragão, Marzio Rosi, Dimitrios Skouteris, Giacomo Pannacci, Noelia Faginas-Lago, Nadia Balucani, Luca Mancini, Lisa Giani, Gianmarco Vanuzzo, Demian Marchione, Piergiorgio Casavecchia, Pengxiao Liang
Publication date: 25 August 2023
Copyright license: Creative Commons Attribution 4.0 International
This Zip file contains the cartesian coordinates of optimized stationary points ofthe OH(2Π) + C2H4 potential energy surface published in our articleOH(2Π) + C2H4Reaction: A Combined Crossed Molecular Beam and Theoretical Study (Phys. Chem. A2023, 127, 21, 46094623), that can be found inhttps://doi.org/10.1021/acs.jpca.2c08662. All calculations have been performed with Gaussian 09, Revision D.01. All structures have been optimizedat B3LYP/aug-cc-pVTZ level of theory.
This page was built for dataset: Optimized structures of the stationary points on the potential energy surface of the OH(2Π) + C2H4 reaction
