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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Main Authors: Max Pinheiro (101225), Fuchun Ge (6550595), Nicolas Ferré (1299951), Pavlo O. Dral (6981281), Mario Barbatti (9665075)
Format: Dataset
Language:unknown
Published: 2021
Subjects:
Computational Chemistry
Potential energy surface scan
Density Functional Theory calculations
Orca
Online Access:https://doi.org/10.6084/m9.figshare.14672910
id ftsmithonian:oai:figshare.com:article/14672910
record_format openpolar
spelling ftsmithonian:oai:figshare.com:article/14672910 2023-05-15T17:53:32+02:00 Toluene PBE0 dataset (1000 points) Max Pinheiro (101225) Fuchun Ge (6550595) Nicolas Ferré (1299951) Pavlo O. Dral (6981281) Mario Barbatti (9665075) 2021-09-10T09:25:53Z https://doi.org/10.6084/m9.figshare.14672910 unknown https://figshare.com/articles/dataset/Toluene_PBE0_dataset_1000_points_/14672910 doi:10.6084/m9.figshare.14672910 MIT MIT Computational Chemistry Potential energy surface scan Density Functional Theory calculations Dataset 2021 ftsmithonian https://doi.org/10.6084/m9.figshare.14672910 2021-12-20T01:44:25Z 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 Unknown
institution Open Polar
collection Unknown
op_collection_id ftsmithonian
language unknown
topic Computational Chemistry
Potential energy surface scan
Density Functional Theory calculations
spellingShingle Computational Chemistry
Potential energy surface scan
Density Functional Theory calculations
Max Pinheiro (101225)
Fuchun Ge (6550595)
Nicolas Ferré (1299951)
Pavlo O. Dral (6981281)
Mario Barbatti (9665075)
Toluene PBE0 dataset (1000 points)
topic_facet Computational Chemistry
Potential energy surface scan
Density Functional Theory calculations
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 Max Pinheiro (101225)
Fuchun Ge (6550595)
Nicolas Ferré (1299951)
Pavlo O. Dral (6981281)
Mario Barbatti (9665075)
author_facet Max Pinheiro (101225)
Fuchun Ge (6550595)
Nicolas Ferré (1299951)
Pavlo O. Dral (6981281)
Mario Barbatti (9665075)
author_sort Max Pinheiro (101225)
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)
publishDate 2021
url https://doi.org/10.6084/m9.figshare.14672910
genre Orca
genre_facet Orca
op_relation https://figshare.com/articles/dataset/Toluene_PBE0_dataset_1000_points_/14672910
doi:10.6084/m9.figshare.14672910
op_rights MIT
op_rightsnorm MIT
op_doi https://doi.org/10.6084/m9.figshare.14672910
_version_ 1766161243745288192

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