Optimized stationary points on the potential energy surface of the reaction of atomic oxygen O(3P) with acrylonitrile

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.

Related Organizations

University of Perugia
Italy

Keywords

Vinyl cyanide, Combustion chemistry, O (3P), Acrylonitrile, CH2CHCN, Ab initio calculations, Atomic Oxygen, Cyano ethylene, Astrochemistry

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