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
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-AC05-00OR22725Originating research organization
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)Sponsoring organization
Office of Science (SC)Details
DOI
10.13139/OLCF/1985521Release date
June 28, 2023Dataset
Dataset type
ND Numeric DataSoftware
PythonAcknowledgements
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