Research Data for "TheoDORE: a Toolbox for a Detailed and Automated Analysis of Electronic Excited State Computations"

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