Research Data for "TheoDORE: a Toolbox for a Detailed and Automated Analysis of Electronic Excited State Computations"
收藏DataCite Commons2021-01-18 更新2025-04-16 收录
下载链接：
https://repository.lboro.ac.uk/articles/dataset/Research_Data_for_TheoDORE_a_Toolbox_for_a_Detailed_and_Automated_Analysis_of_Electronic_Excited_State_Computations_/11382459/1
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资源简介：
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
提供机构：
Loughborough University
创建时间：
2019-12-18
