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Supplementary Material for GDB-9-Ex

  • Yoo, Pilsun | Oak Ridge National Laboratory
  • Lupo Pasini, Massimiliano | Oak Ridge National Laboratory
  • Mehta, Kshitij | Oak Ridge National Laboratory
  • Irle, Stephan | Oak Ridge National Laboratory
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Overview

Description

This dataset provides supplementary material for the previously published dataset GDB-9-Ex (1), which is available at the following website: https://www.osti.gov/dataexplorer/biblio/dataset/1890227 The dataset contains a file called gdb9_ex.csv that synthesizes the information contained in GDB-9-Ex. Each row in a .CSV file is associated with a molecule, and the columns contain the following information: 1) molecules ID 2) SMILES string representation 3) DFTB-PE (eV): formation energy 4) first 50 electronic excitation modes 5) oscillators strengths of the first 50 electronic excitation modes The compression of this information into CSV files will allow a more agile extraction and management of information to the users that do not have access to large scale HPC platforms. REFERENCES (1) Lupo Pasini, Massimiliano, Yoo, Pilsun, Mehta, Kshitij, and Irle, Stephan. GDB-9-Ex: Quantum chemical prediction of UV/Vis absorption spectra for GDB-9 molecules. United States: N. p., 2022. Web. doi:10.13139/OLCF/1890227.

Funding resources

DOE contract number

DE-AC05-00OR22725

Originating research organization

Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring organization

Office of Science (SC)

Details

DOI

10.13139/OLCF/1985521

Release date

June 28, 2023

Dataset

Dataset type

ND Numeric Data

Software

Python

Acknowledgements

Papers using this dataset are requested to include the following text in their acknowledgements:

*Support for 10.13139/OLCF/1985521 is provided by the U.S. Department of Energy, project ORNL-LDRD LOIS ID: 11122 under Contract DE-AC05-00OR22725. This research used resources of the Oak Ridge Leadership Computing Facility, which is a DOE Office of Science User Facility.

Category

  • 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY,
  • 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS,
  • 74 ATOMIC AND MOLECULAR PHYSICS,
  • 97 MATHEMATICS AND COMPUTING

Keywords

  • Time-dependent density-functional tight-binding (TD-DFTB),
  • Predicting Excited States Molecular Properties