GDB-9-Ex_TD-DFT-PBE0: Dataset containing Time Dependent Density Functional Theory (TDDFT) calculations for organic molecules of the GDB-9-Ex dataset.
- Mehta, Kshitij | Oak Ridge National Laboratory
- Lupo Pasini, Massimiliano | Oak Ridge National Laboratory
- Irle, Stephan | Oak Ridge National Laboratory
- Yoo, Pilsun | Oak Ridge National Laboratory
- Ganyushin, Dmitry | Oak Ridge National Laboratory
Description
Funding Resources
DOE Contract Number
DE-AC05-00OR22725Originating Research Organization
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)Sponsoring Organization
Laboratory Directed Research and Development (LDRD) Program of Oak Ridge National Laboratory, Office of Advanced Scientific Computing Research, Department of EnergyProject Identifier
LRN026Details
DOI
10.13139/OLCF/2318314Release Date
March 21, 2024Dataset
Dataset Type
ND Numeric DataAcknowledgements
Users should acknowledge the OLCF in all publications and presentations that speak to work performed on OLCF resources:
This research used resources of the Oak Ridge Leadership Computing Facility at the Oak Ridge National Laboratory, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC05-00OR22725.
Keywords
- TDDFT,
- GDB-9-Ex,
- quantum chemistry,
- AI dataset