Optimized stationary points on the potential energy surfaces of the N(2D) + CH2CHCN and CN + CH2CHCN reactions
收藏数据链接：
官方服务：
资源简介：
This Zip file contains the cartesian coordinates of optimized stationary points on the potential energy surfaces (PESs) of two reactions: N(<sup>2</sup>D) + CH<sub>2</sub>CHCN (acrylonitrile) and CN + CH<sub>2</sub>CHCN. The PES has been published in our article “A Theoretical Investigation of the Reactions of N(<sup>2</sup>D) and CN with Acrylonitrile and Implications for the Prebiotic Chemistry of Titan” (<em>Lecture Notes in Computer Science</em> <strong>2022</strong>, 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.
提供机构：
Zenodo创建时间：
2023-10-06
