Supporting Information for the Journal Article "Quantum Chemical Data Generation as Fill-In for Reliability Enhancement of Machine-Learning Reaction and Retrosynthesis Planning"
dc.contributor.author
Toniato, Alessandra
dc.contributor.author
Unsleber, Jan Patrick
dc.contributor.author
Vaucher, Alain C.
dc.contributor.author
Weymuth, Thomas
dc.contributor.author
Probst, Daniel
dc.contributor.author
Laino, Teodoro
dc.contributor.author
Reiher, Markus
dc.date.accessioned
2023-09-13T05:40:54Z
dc.date.available
2023-03-10T08:17:20Z
dc.date.available
2023-09-11T07:22:48Z
dc.date.available
2023-09-13T05:38:27Z
dc.date.available
2023-09-13T05:40:54Z
dc.date.issued
2023-09-13
dc.identifier.isbn
https://zenodo.org/communities/nccr-catalysis
dc.identifier.other
10.5281/ZENODO.7656889
en_US
dc.identifier.uri
http://hdl.handle.net/20.500.11850/602572
dc.description.abstract
This data set contains all data produced when exploring the Williamson ether synthesis starting from iodoethane and phenol.
The set is structures as follows: analysis: Contains the script used to analyze the exploration and the output of said script check_barrier: Contains the output of the manual calculations done to check the barrier of the reaction exploration: Contains the scripts used to initialize and carry out the exploration as well as the two starting structures as XYZ files raw_data: a dump of the MongoDB database with all the data produced during the exploration
en_US
dc.language.iso
en
en_US
dc.publisher
CERN
en_US
dc.title
Supporting Information for the Journal Article "Quantum Chemical Data Generation as Fill-In for Reliability Enhancement of Machine-Learning Reaction and Retrosynthesis Planning"
en_US
dc.type
Other Research Data
ethz.publication.place
Genève
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::03736 - Reiher, Markus / Reiher, Markus
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::03736 - Reiher, Markus / Reiher, Markus
en_US
ethz.relation.isSupplementTo
10.3929/ethz-b-000629361
ethz.date.deposited
2023-03-10T08:17:20Z
ethz.source
FORM
ethz.eth
yes
en_US
ethz.availability
Metadata only
en_US
ethz.rosetta.installDate
2023-09-13T05:38:29Z
ethz.rosetta.lastUpdated
2024-02-03T03:27:06Z
ethz.rosetta.exportRequired
true
ethz.rosetta.versionExported
true
ethz.repository
Zenodo
ethz.COinS
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