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

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” (<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.本压缩包包含两个反应的势能面（potential energy surfaces, PES）上经几何优化的驻点的笛卡尔坐标：N(²D) + CH₂CHCN（丙烯腈，acrylonitrile）以及CN + CH₂CHCN。该势能面的相关研究成果已发表于我们的论文《N(²D)与CN和丙烯腈的反应理论研究及其对土卫六（Titan）前生物化学的启示》，刊载于《计算机科学讲座笔记》（*Lecture Notes in Computer Science*）2022年，第13378卷，第246-259页，原文链接为https://doi.org/10.1007/978-3-031-10562-3_18。所有计算均使用Gaussian 09 Revision D.01版本完成。所有分子结构均在B3LYP/aug-cc-pVTZ理论水平下完成几何优化。