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" Content ZMSO2M - input/output files of Turbomole and TheoDORE for the computations on ZMSO2M-14TPA Irptz2bpy - input/output files of Q-Chem and TheoDO...

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Bibliographic Details
Main Author: Felix Plasser
Format: Dataset
Language:unknown
Published: 2019
Subjects:
Computational Chemistry
input/output
Electronic Structure
Excited Electronic State
Theodore
Orca
Online Access:https://doi.org/10.17028/rd.lboro.11382459.v2
https://figshare.com/articles/dataset/Research_Data_for_TheoDORE_a_Toolbox_for_a_Detailed_and_Automated_Analysis_of_Electronic_Excited_State_Computations_/11382459
Description
Summary: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) 2 bpy] + 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

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