Published October 4, 2023 | Version v1
Dataset Open

Optimized stationary points on the potential energy surfaces of the N(2D) + CH2CHCN and CN + CH2CHCN reactions

  • 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 on the potential energy surfaces (PESs) of two reactions: N(2D) + CH2CHCN (acrylonitrile) and CN + CH2CHCN.

The PES has been published in our article “A Theoretical Investigation of the Reactions of N(2D) and CN with Acrylonitrile and Implications for the Prebiotic Chemistry of Titan”

(Lecture Notes in Computer Science 2022, 13378, 246-259), that can be found in https://doi.org/10.1007/978-3-031-10562-3_18 .

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

CN_CH2CHCN__N_CH2CHCN.zip

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Additional details

Related works

Is supplement to
Journal article: 10.1007/978-3-031-10562-3_18 (DOI)

Funding

ACO – AstroChemical Origins 811312
European Commission