Optimized stationary points on the potential energy surfaces of the N(2D)+ C2H4 and N(2D)+ CH2CHCN reactions
收藏资源简介：
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)+ C<sub>2</sub>H<sub>4</sub> and N(<sup>2</sup>D)+ CH<sub>2</sub>CHCN. The PESs have been published in our article “Computational Investigation of the N(<sup>2</sup>D)+ C<sub>2</sub>H<sub>4</sub> and N(<sup>2</sup>D)+ CH<sub>2</sub>CHCN Reactions: Benchmark Analysis and Implications for Titan’s Atmosphere” (<em>Lecture Notes in Computer Science</em> <strong>2023</strong>, 14105, 705-717), that can be found in https://doi.org/10.1007/978-3-031-37108-0_45 . All calculations have been performed with Gaussian 09, Revision D.01. All structures have been optimized at B3LYP/aug-cc-pVTZ level of theory.
