Data for: "Searching for Mechanistic Truths in Complex Reaction Pathways"
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资源简介：
Thesis supplementary Data. DFT XYZ Files for each chapter of the thesis. XYZ files are plain text documents which contain the number of atoms, electronic energy and xyz coordinates of the optimised geometry of a system. These files can be opened in any text editor to view the contents, or alternatively can be converted to an input file for any quantum chemical software package.
创建时间：
2019-06-03
