2026-10-14T06:15:27Z https://data.mendeley.com/oai

oai:data.mendeley.com/xn8jxbmxcm.1 2026-05-05T14:21:44Z

卓, 谦 DFT-optimized structures of initial states, transition states, and final states for all 34 elementary reactions Mendeley Data This dataset contains the DFT-optimized structural files for the initial states, transition states, and final states of all 34 elementary reactions considered in this work. These structures correspond to the elementary steps involved in ethylene oxidative cracking on the Pd/Au(100) surface. The dataset is provided to improve the reproducibility of the DFT calculations and the reported reaction pathways. The files are organized in the folder “DFT_Structures”, with each reaction stored in an individual subfolder. Chemistry Chemical Engineering Dataset doi:10.17632/xn8jxbmxcm.1 oai:data.mendeley.com/xn8jxbmxcm.1 Creative Commons Attribution 4.0 International http://creativecommons.org/licenses/by/4.0 https://data.mendeley.com/datasets/xn8jxbmxcm 2026-05-05T14:21:44Z