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ResearchData.tgz (15.28 MB)

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

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Version 2 2019-12-19, 09:03
Version 1 2019-12-18, 09:02
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posted on 2019-12-19, 09:03 authored by Felix PlasserFelix Plasser
ResearchData underlying the manuscript "TheoDORE: a Toolbox for a Detailed and Automated Analysis of Electronic Excited State Computations"

Content
ZMSO2M - input/output files of Turbomole and TheoDORE for the computations on ZMSO2M-14TPA
Irptz2bpy - 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 FQ3F
Fig2, Fig3, Fig4-7 - raw data and LaTeX/TikZ source files used to create Figures 2-7

History

School

  • Science

Department

  • Chemistry

Usage metrics

    Chemistry

    Categories

    Keywords

    input/outputElectronic StructureExcited Electronic StateComputational Chemistry

    Licence

    CC BY-NC-ND 4.0

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