Published October 4, 2023
| Version v1
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Optimized stationary points on the potential energy surface of the reaction of atomic oxygen O(3P) with acrylonitrile
- 1. Department of Chemistry, Biology and Biotechnology, Università degli studi di Perugia, Perugia, Italy
- 2. Department of Chemistry, Biology and Biotechnology, Università degli studi di Perugia, Perugia, Italy // Master-Tec s.r.l., Via Sicilia 41, Perugia, Italy
Description
This Zip file contains the cartesian coordinates of optimized stationary points of the O(3P) + acrylonitrile potential energy surface (PES).
The PES has been published in our article “A Computational Analysis of the Reaction of Atomic Oxygen O(3P) with Acrylonitrile”
(Lecture Notes in Computer Science 2021, 12958, 339-350), that can be found in https://doi.org/10.1007/978-3-030-87016-4_25 .
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
CH2CHCN_O(3P).zip
Files
(1.2 kB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1007/978-3-030-87016-4_25 (DOI)
- Preprint: 10.48550/arXiv.2212.10396 (DOI)