Research Data for "TheoDORE: a Toolbox for a Detailed and Automated Analysis of Electronic Excited State Computations"
Version 2 2019-12-19, 09:03
Version 1 2019-12-18, 09:02
dataset
posted on 2019-12-19, 09:03 authored by Felix PlasserFelix PlasserResearchData 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
