GDB-9-Ex_TD-DFT-PBE0: Dataset containing Time Dependent Density Functional Theory (TDDFT) calculations for organic molecules of the GDB-9-Ex dataset. ...
This dataset contains data-intensive quantum chemical electronic structure calculations for 96,766 organic molecules of the GDB-9-Ex dataset. Calculations were performed using the Time Dependent Density Functional Theory (TDDFT) first principles method using the ORCA software. It provides UV-vis spe...
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Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF); Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
2024
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Online Access: | https://dx.doi.org/10.13139/olcf/2318314 https://www.osti.gov/servlets/purl/2318314/ |
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ftdatacite:10.13139/olcf/2318314 2024-04-28T08:35:16+00:00 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 Lupo Pasini, Massimiliano Irle, Stephan Yoo, Pilsun Ganyushin, Dmitry 2024 https://dx.doi.org/10.13139/olcf/2318314 https://www.osti.gov/servlets/purl/2318314/ en eng Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF); Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States) TDDFT, GDB-9-Ex, quantum chemistry, AI dataset ND Numeric Data dataset Dataset 2024 ftdatacite https://doi.org/10.13139/olcf/2318314 2024-04-02T12:56:11Z This dataset contains data-intensive quantum chemical electronic structure calculations for 96,766 organic molecules of the GDB-9-Ex dataset. Calculations were performed using the Time Dependent Density Functional Theory (TDDFT) first principles method using the ORCA software. It provides UV-vis spectra calculations of molecules with a high level of accuracy. The optical spectra behavior was collected based on the optimized molecular geometries in the DFTB method with 3ob parameters. All calculations utilized the def2-TZVP basis sets with the auxiliary def2/J and def2-TZVP/C basis sets. The time-dependent density-functional theory (TDDFT) approach with the PBE0 exchange-correlation functional and ORCAs default integration grid was employed. For the excitation energy calculations, the lowest 50 excitation states were calculated. ... Dataset Orca DataCite Metadata Store (German National Library of Science and Technology) |
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Open Polar |
collection |
DataCite Metadata Store (German National Library of Science and Technology) |
op_collection_id |
ftdatacite |
language |
English |
topic |
TDDFT, GDB-9-Ex, quantum chemistry, AI dataset |
spellingShingle |
TDDFT, GDB-9-Ex, quantum chemistry, AI dataset Mehta, Kshitij Lupo Pasini, Massimiliano Irle, Stephan Yoo, Pilsun Ganyushin, Dmitry GDB-9-Ex_TD-DFT-PBE0: Dataset containing Time Dependent Density Functional Theory (TDDFT) calculations for organic molecules of the GDB-9-Ex dataset. ... |
topic_facet |
TDDFT, GDB-9-Ex, quantum chemistry, AI dataset |
description |
This dataset contains data-intensive quantum chemical electronic structure calculations for 96,766 organic molecules of the GDB-9-Ex dataset. Calculations were performed using the Time Dependent Density Functional Theory (TDDFT) first principles method using the ORCA software. It provides UV-vis spectra calculations of molecules with a high level of accuracy. The optical spectra behavior was collected based on the optimized molecular geometries in the DFTB method with 3ob parameters. All calculations utilized the def2-TZVP basis sets with the auxiliary def2/J and def2-TZVP/C basis sets. The time-dependent density-functional theory (TDDFT) approach with the PBE0 exchange-correlation functional and ORCAs default integration grid was employed. For the excitation energy calculations, the lowest 50 excitation states were calculated. ... |
format |
Dataset |
author |
Mehta, Kshitij Lupo Pasini, Massimiliano Irle, Stephan Yoo, Pilsun Ganyushin, Dmitry |
author_facet |
Mehta, Kshitij Lupo Pasini, Massimiliano Irle, Stephan Yoo, Pilsun Ganyushin, Dmitry |
author_sort |
Mehta, Kshitij |
title |
GDB-9-Ex_TD-DFT-PBE0: Dataset containing Time Dependent Density Functional Theory (TDDFT) calculations for organic molecules of the GDB-9-Ex dataset. ... |
title_short |
GDB-9-Ex_TD-DFT-PBE0: Dataset containing Time Dependent Density Functional Theory (TDDFT) calculations for organic molecules of the GDB-9-Ex dataset. ... |
title_full |
GDB-9-Ex_TD-DFT-PBE0: Dataset containing Time Dependent Density Functional Theory (TDDFT) calculations for organic molecules of the GDB-9-Ex dataset. ... |
title_fullStr |
GDB-9-Ex_TD-DFT-PBE0: Dataset containing Time Dependent Density Functional Theory (TDDFT) calculations for organic molecules of the GDB-9-Ex dataset. ... |
title_full_unstemmed |
GDB-9-Ex_TD-DFT-PBE0: Dataset containing Time Dependent Density Functional Theory (TDDFT) calculations for organic molecules of the GDB-9-Ex dataset. ... |
title_sort |
gdb-9-ex_td-dft-pbe0: dataset containing time dependent density functional theory (tddft) calculations for organic molecules of the gdb-9-ex dataset. ... |
publisher |
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF); Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States) |
publishDate |
2024 |
url |
https://dx.doi.org/10.13139/olcf/2318314 https://www.osti.gov/servlets/purl/2318314/ |
genre |
Orca |
genre_facet |
Orca |
op_doi |
https://doi.org/10.13139/olcf/2318314 |
_version_ |
1797567417745932288 |