Toluene PBE0 dataset (1000 points)
This file contains a set of outputs for PBE0/6-311G* single-point calculations performed with the Orca quantum chemistry program. The dataset is split into two folders, one for "energies-only" calculations (nograd_1k_orca directory), and another one for the energies and gradients calculati...
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Online Access: | https://dx.doi.org/10.6084/m9.figshare.14672910 https://figshare.com/articles/dataset/Toluene_PBE0_dataset_1000_points_/14672910 |
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ftdatacite:10.6084/m9.figshare.14672910 2023-05-15T17:53:31+02:00 Toluene PBE0 dataset (1000 points) Pinheiro, Max Ge, Fuchun Ferré, Nicolas Dral, Pavlo O. Barbatti, Mario 2021 https://dx.doi.org/10.6084/m9.figshare.14672910 https://figshare.com/articles/dataset/Toluene_PBE0_dataset_1000_points_/14672910 unknown figshare MIT License https://opensource.org/licenses/MIT mit MIT Computational Chemistry dataset Dataset 2021 ftdatacite https://doi.org/10.6084/m9.figshare.14672910 2021-11-05T12:55:41Z This file contains a set of outputs for PBE0/6-311G* single-point calculations performed with the Orca quantum chemistry program. The dataset is split into two folders, one for "energies-only" calculations (nograd_1k_orca directory), and another one for the energies and gradients calculations (nograd_1k_orca directory). The calculations were performed for 1000 molecular geometries randomly selected from the original toluene dataset available in the MD17 database. Dataset Orca DataCite Metadata Store (German National Library of Science and Technology) |
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Open Polar |
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DataCite Metadata Store (German National Library of Science and Technology) |
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ftdatacite |
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unknown |
topic |
Computational Chemistry |
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Computational Chemistry Pinheiro, Max Ge, Fuchun Ferré, Nicolas Dral, Pavlo O. Barbatti, Mario Toluene PBE0 dataset (1000 points) |
topic_facet |
Computational Chemistry |
description |
This file contains a set of outputs for PBE0/6-311G* single-point calculations performed with the Orca quantum chemistry program. The dataset is split into two folders, one for "energies-only" calculations (nograd_1k_orca directory), and another one for the energies and gradients calculations (nograd_1k_orca directory). The calculations were performed for 1000 molecular geometries randomly selected from the original toluene dataset available in the MD17 database. |
format |
Dataset |
author |
Pinheiro, Max Ge, Fuchun Ferré, Nicolas Dral, Pavlo O. Barbatti, Mario |
author_facet |
Pinheiro, Max Ge, Fuchun Ferré, Nicolas Dral, Pavlo O. Barbatti, Mario |
author_sort |
Pinheiro, Max |
title |
Toluene PBE0 dataset (1000 points) |
title_short |
Toluene PBE0 dataset (1000 points) |
title_full |
Toluene PBE0 dataset (1000 points) |
title_fullStr |
Toluene PBE0 dataset (1000 points) |
title_full_unstemmed |
Toluene PBE0 dataset (1000 points) |
title_sort |
toluene pbe0 dataset (1000 points) |
publisher |
figshare |
publishDate |
2021 |
url |
https://dx.doi.org/10.6084/m9.figshare.14672910 https://figshare.com/articles/dataset/Toluene_PBE0_dataset_1000_points_/14672910 |
genre |
Orca |
genre_facet |
Orca |
op_rights |
MIT License https://opensource.org/licenses/MIT mit |
op_rightsnorm |
MIT |
op_doi |
https://doi.org/10.6084/m9.figshare.14672910 |
_version_ |
1766161215641354240 |