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...

Full description

Bibliographic Details
Main Authors: Pinheiro, Max, Ge, Fuchun
Format: Dataset
Language:unknown
Published: figshare 2021
Subjects:
Computational Chemistry
Orca
Online Access:https://dx.doi.org/10.6084/m9.figshare.14672910.v1
https://figshare.com/articles/dataset/Toluene_PBE0_dataset_1000_points_/14672910/1
id ftdatacite:10.6084/m9.figshare.14672910.v1
record_format openpolar
spelling ftdatacite:10.6084/m9.figshare.14672910.v1 2023-05-15T17:53:31+02:00 Toluene PBE0 dataset (1000 points) Pinheiro, Max Ge, Fuchun 2021 https://dx.doi.org/10.6084/m9.figshare.14672910.v1 https://figshare.com/articles/dataset/Toluene_PBE0_dataset_1000_points_/14672910/1 unknown figshare https://dx.doi.org/10.6084/m9.figshare.14672910 MIT License https://opensource.org/licenses/MIT mit MIT Computational Chemistry Dataset dataset 2021 ftdatacite https://doi.org/10.6084/m9.figshare.14672910.v1 https://doi.org/10.6084/m9.figshare.14672910 2022-03-10T10:36:54Z 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)
institution Open Polar
collection DataCite Metadata Store (German National Library of Science and Technology)
op_collection_id ftdatacite
language unknown
topic Computational Chemistry
spellingShingle Computational Chemistry
Pinheiro, Max
Ge, Fuchun
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
author_facet Pinheiro, Max
Ge, Fuchun
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.v1
https://figshare.com/articles/dataset/Toluene_PBE0_dataset_1000_points_/14672910/1
genre Orca
genre_facet Orca
op_relation https://dx.doi.org/10.6084/m9.figshare.14672910
op_rights MIT License
https://opensource.org/licenses/MIT
mit
op_rightsnorm MIT
op_doi https://doi.org/10.6084/m9.figshare.14672910.v1
https://doi.org/10.6084/m9.figshare.14672910
_version_ 1766161216543129600

Similar Items