Published June 22, 2022 | Version v1
Dataset Open

IN SILICO SCREENING OF TWO-PHOTON ABSORPTION PROPERTIES OF A LARGE SET OF BIS-BF2-DYES

Authors/Creators

  • 1. Nantes Université, CNRS, CEISAM UMR 6230, F-44000 Nantes, France
  • 2. IFP Energies Nouvelles, Thermodynamics and Molecular Modeling Department, 1 et 4 avenue de Bois-Préau, 92852 Rueil-Malmaison Cedex, France
  • 3. Faculty of Chemistry, Nicolaus Copernicus University, Gagarina 7, PL-87100 Torun, Poland
  • 4. Faculty of Chemistry, Wrocław University of Science and Technology, Wyb.Wyspiańskiego 27, PL–50370 Wrocław, Poland

Description

This data set is a part of Supporting Info for our work entitled “IN SILICO SCREENING OF TWO-PHOTON ABSORPTION PROPERTIES OF A LARGE SET OF BIS-BF2-DYES” which is published in ChemPhotoChem peer-reviewed scientific journal (doi.org/10.1002/cptc.202200137). In this data set, we provide the XYZ coordinates for the 280 compounds studied in this work.

Notes

We acknowledge the CNRS for supporting our collaboration in the framework of the ABSOLUTA-IEA grant. R.Z. and B.O. gratefully acknowledge the support from the National Science Centre, Poland (Grant No. 2017/26/M/ST5/00327).

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Additional details

Funding

Agence Nationale de la Recherche
BSE-forces - Towards Accurate Excited-State Geometries with the Bethe-Salpeter Formalism ANR-20-CE29-0005