Published August 25, 2023
| Version Version 1
Dataset
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Optimized structures of the stationary points on the potential energy surface of the OH(2Π) + C2H4 reaction
Authors/Creators
- 1. Dipartimento di Chimica, Biologia e Biotecnologie, Università Degli Studi di Perugia, Perugia 06123, Italy Master-Tec Srl, Via Sicilia, 41, Perugia 06128, Italy
- 2. Dipartimento di Chimica, Biologia e Biotecnologie, Università Degli Studi di Perugia, Perugia 06123, Italy Université Grenoble Alpes, 621 Av. Centrale, Saint-Martin-d'Hères 38400, France
- 3. Dipartimento di Chimica, Biologia e Biotecnologie, Università Degli Studi di Perugia, Perugia 06123, Italy
- 4. Dipartimento di Ingegneria Civile Ed Ambientale, Università Degli Studi di Perugia, Perugia 06125, Italy
- 5. Master-Tec Srl, Via Sicilia, 41, Perugia 06128, Italy
Description
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.
Files
C2H4_OH.zip
Files
(12.4 kB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/acs.jpca.2c08662 (DOI)