log- and xyz-files for the TS-tools project
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资源简介：
Every directory corresponds to an individual application discussed in the paper (xxx). Individual reactions each correspond to a sub-directory, and the latter contains .log and .xyz files for the corresponding TS guess. In the case of full xTB/DFT TS searches, the subdirectories also contain the geometry of the begin- and end-points of the reaction path search, i.e., reactants_geometry.xyz and products_geometry.xyz.
提供机构：
Stuyver, Thijs创建时间：
2024-03-05
