Electron Transfer and Exchange Interaction in Mixed Valence Radical Anions, R...
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This dataset contains DFT and TD-DFT output files on neutral diradicals, cationic mixed valence compound and anionic mixed valence compounds discussed in the publication...
本数据集包含某已发表文献中讨论的中性双自由基、阳离子型混合价态化合物以及阴离子型混合价态化合物的密度泛函理论（Density Functional Theory, DFT）与含时密度泛函理论（Time-Dependent Density Functional Theory, TD-DFT）输出文件……
