QM Dataset for Small Molecules in Vacuum
Energies, Gradients, and Atomic Properties
dc.contributor.author
Thürlemann, Moritz
dc.contributor.author
Riniker, Sereina
dc.contributor.contactPerson
Riniker, Sereina
dc.contributor.dataCollector
Thürlemann, Moritz
dc.contributor.researchGroup
Riniker, Sereina
dc.date.accessioned
2023-08-16T14:50:21Z
dc.date.available
2023-08-14T14:10:58Z
dc.date.available
2023-08-15T15:16:35Z
dc.date.available
2023-08-16T08:59:51Z
dc.date.available
2023-08-16T10:43:41Z
dc.date.available
2023-08-16T14:50:21Z
dc.date.issued
2023-08-15
dc.identifier.uri
http://hdl.handle.net/20.500.11850/626683
dc.identifier.doi
10.3929/ethz-b-000626683
dc.description.abstract
Dataset used to train the multipole model and the intramolecular potential in the ANA2B publication. The dataset consists results for 451'973 unique molecules in vacuum with multiple conformers (1'514'462 structures in total).
en_US
dc.format
application/x-hdf5
en_US
dc.format
text/plain
en_US
dc.language.iso
en
en_US
dc.publisher
ETH Zurich
en_US
dc.rights.uri
http://creativecommons.org/licenses/by-nc-sa/4.0/
dc.title
QM Dataset for Small Molecules in Vacuum
en_US
dc.type
Dataset
dc.rights.license
Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International
ethz.title.subtitle
Energies, Gradients, and Atomic Properties
en_US
ethz.size
4.9 GB
en_US
ethz.code.ddc
DDC - DDC::5 - Science::540 - Chemistry
en_US
ethz.publication.place
Zurich
en_US
ethz.leitzahl
ETH Zürich::00002 - ETH Zürich::00012 - Lehre und Forschung::00007 - Departemente::02020 - Dep. Chemie und Angewandte Biowiss. / Dep. of Chemistry and Applied Biosc.::02543 - Inst. f. Molekulare Physikalische Wiss. / Institute of Molecular Physical Science::09458 - Riniker, Sereina Z. / Riniker, Sereina Z.
en_US
ethz.leitzahl.certified
ETH Zürich::00002 - ETH Zürich::00012 - Lehre und Forschung::00007 - Departemente::02020 - Dep. Chemie und Angewandte Biowiss. / Dep. of Chemistry and Applied Biosc.::02543 - Inst. f. Molekulare Physikalische Wiss. / Institute of Molecular Physical Science::09458 - Riniker, Sereina Z. / Riniker, Sereina Z.
en_US
ethz.date.retentionend
indefinite
en_US
ethz.date.retentionendDate
n/a
ethz.relation.isSupplementTo
10.3929/ethz-b-000640310
ethz.date.deposited
2023-08-14T14:10:58Z
ethz.source
FORM
ethz.eth
yes
en_US
ethz.availability
Open access
en_US
ethz.description.methods
The dataset was generated using the PBE0-D3BJ/def2-TZVP level of theory.
en_US
ethz.description.software
The dataset was generated with PSI4, version 1.4.
en_US
ethz.rosetta.installDate
2023-08-15T15:18:11Z
ethz.rosetta.lastUpdated
2024-02-03T02:34:16Z
ethz.rosetta.versionExported
true
ethz.COinS
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