Supplementary Material for GDB-9-Ex

10.13139/OLCF/1985521

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.

Published: 2023-06-28 13:55:55 Download Dataset

Dataset Properties

Field Value
Authors
  • 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
Project Identifier ORNL-LDRD LOIS ID: 11122
Dataset Type ND Numeric Data
Subjects
  • 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
Software Needed Python
Originating Organizations Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
Sponsoring Organizations Office of Science (SC)
DOE Contract DE-AC05-00OR22725

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.