Electronegativity of atoms in molecules
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https://researchdata.se/catalogue/dataset/2021-276-1
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资源简介：
The purpose of this study is to investigate electronegativity and charges of atoms in molecules. These properties have been obtained from topological analyses of the real space representation of the electron energy density. This dataset includes cartesian coordinates as output from molecular calculations done using ADF, at the LC-BLYP/ATZ2P level of theory. A complete set of outputs files is provided for one example molecule, ammonia, NH3. The NH3 example set also contains files (of the type .cube) used for the topological analysis.
提供机构：
Chalmers University of Technology
创建时间：
2021-10-20
