Research Data for "TheoDORE: a Toolbox for a Detailed and Automated Analysis of Electronic Excited State Computations"
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https://repository.lboro.ac.uk/articles/dataset/Research_Data_for_TheoDORE_a_Toolbox_for_a_Detailed_and_Automated_Analysis_of_Electronic_Excited_State_Computations_/11382459/2
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ResearchData underlying the manuscript "TheoDORE: a Toolbox for a Detailed and Automated Analysis of Electronic Excited State Computations"<br>Content<b>ZMSO2M</b> - input/output files of Turbomole and TheoDORE for the computations on ZMSO2M-14TPA<b>Irptz2bpy</b> - input/output files of Q-Chem and TheoDORE for the computations on [Ir(ptz)<sub>2</sub>bpy]<sup>+</sup><b>FQ3F</b> - input/output files of Orca and TheoDORE for the computations on FQ3F<b>Fig2</b>, <b>Fig3</b>, <b>Fig4-7</b> - raw data and LaTeX/TikZ source files used to create Figures 2-7
支撑论文《TheoDORE：一款用于电子激发态计算精细化自动化分析的工具箱》的研究数据集<br>数据集内容：<br><b>ZMSO2M</b>：针对ZMSO2M-14TPA开展计算所用的Turbomole与TheoDORE程序的输入输出文件<br><b>Irptz2bpy</b>：针对配合物[Ir(ptz)₂bpy]⁺开展计算所用的Q-Chem与TheoDORE程序的输入输出文件<br><b>FQ3F</b>：针对FQ3F开展计算所用的Orca与TheoDORE程序的输入输出文件<br><b>图2</b>、<b>图3</b>、<b>图4至图7</b>：用于生成图2至图7的原始数据及LaTeX/TikZ源文件
提供机构：
Loughborough University
创建时间：
2019-12-19
