Cartesian coordinates used for Radical Addition and H Abstraction Reactions in Ethane, Ethylene and Acetylene: A Gateway for Ethyl and Vinyl Bearing Molecules in the Interstellar Medium

Set of cartesian coordinates for reactants, pre-reactant complexes, transition states and products for the reactions presented in the manuscript "Cartesian coordinates used for Radical Addition and H Abstraction Reactions in Ethane, Ethylene and Acetylene: A Gateway for Ethyl and Vinyl Bearing Molecules in the Interstellar Medium". 

The energy level employed in the optimisation was UMN15-D3BJ/def2-TZVP using a grid=ultrafine and the dispersion correction parameters recommended in Goerigk et al 2017 (https://pubs.rsc.org/en/content/articlelanding/2017/cp/c7cp04913g), all geometries and energies were obtained using Gaussian16 interfaced to ChemShell.

本数据集包含手稿《乙烷、乙烯和乙炔中自由基加成与氢抽取反应的笛卡尔坐标（Cartesian coordinates）：星际介质中乙基与乙烯基类分子的研究门户》所涉及反应的反应物、预反应复合物、过渡态及产物的笛卡尔坐标。优化过程所采用的计算能级方法为UMN15-D3BJ/def2-TZVP，使用grid=ultrafine（超精细网格）设置，并采用Goerigk等人2017年发表的文献（https://pubs.rsc.org/en/content/articlelanding/2017/cp/c7cp04913g）中推荐的色散校正参数；所有几何构型与能量数据均通过对接ChemShell的Gaussian16软件计算得到。