Optimized stationary points on the potential energy surfaces of the N(2D)+ C2H4 and N(2D)+ CH2CHCN reactions
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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(2D)+ C2H4 and N(2D)+ CH2CHCN.
The PESs have been published in our article “Computational Investigation of the N(2D)+ C2H4 and N(2D)+ CH2CHCN Reactions: Benchmark Analysis and Implications for Titan’s Atmosphere”
(Lecture Notes in Computer Science 2023, 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.
创建时间：
2023-10-07
