Optimized stationary points on the potential energy surface of the reaction of atomic oxygen O(3P) with acrylonitrile
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This Zip file contains the cartesian coordinates of optimized stationary points of the O(<sup>3</sup>P) + acrylonitrile potential energy surface (PES). The PES has been published in our article “A Computational Analysis of the Reaction of Atomic Oxygen O(<sup>3</sup>P) with Acrylonitrile” (<em>Lecture Notes in Computer Science</em> <strong>2021</strong>, 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.
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Zenodo创建时间：
2023-10-06
