Research Data for "TheoDORE: a Toolbox for a Detailed and Automated Analysis of Electronic Excited State Computations"
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https://figshare.com/articles/dataset/Research_Data_for_TheoDORE_a_Toolbox_for_a_Detailed_and_Automated_Analysis_of_Electronic_Excited_State_Computations_/11382459
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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"
ContentZMSO2M - input/output files of Turbomole and TheoDORE for the computations on ZMSO2M-14TPAIrptz2bpy - input/output files of Q-Chem and TheoDORE for the computations on [Ir(ptz)2bpy]+FQ3F - input/output files of Orca and TheoDORE for the computations on FQ3FFig2, Fig3, Fig4-7 - raw data and LaTeX/TikZ source files used to create Figures 2-7
创建时间：
2019-12-18
