Setting up the HyDRA blind challenge for the microhydration of organic molecules.


Journal

Physical chemistry chemical physics : PCCP
ISSN: 1463-9084
Titre abrégé: Phys Chem Chem Phys
Pays: England
ID NLM: 100888160

Informations de publication

Date de publication:
18 May 2022
Historique:
pubmed: 7 5 2022
medline: 21 5 2022
entrez: 6 5 2022
Statut: epublish

Résumé

The procedure leading to the first HyDRA blind challenge for the prediction of water donor stretching vibrations in monohydrates of organic molecules is described. A training set of 10 monohydrates with experimentally known and published water donor vibrations is presented and a test set of 10 monohydrates with unknown or unpublished water donor vibrational wavenumbers is described together with relevant background literature. The rules for data submissions from computational chemistry groups are outlined and the planned publication procedure after the end of the blind challenge is discussed.

Identifiants

pubmed: 35522931
doi: 10.1039/d2cp01119k
doi:

Substances chimiques

Water 059QF0KO0R

Types de publication

Journal Article Review

Langues

eng

Sous-ensembles de citation

IM

Pagination

11442-11454

Auteurs

Taija L Fischer (TL)

Institut für Physikalische Chemie, Universität Göttingen, Tammannstr. 6, 37077 Göttingen, Germany. msuhm@gwdg.de.

Margarethe Bödecker (M)

Institut für Physikalische Chemie, Universität Göttingen, Tammannstr. 6, 37077 Göttingen, Germany. msuhm@gwdg.de.

Anne Zehnacker-Rentien (A)

Institut des Sciences Moléculaires d'Orsay, Université Paris-Saclay, CNRS, 91405, Orsay, France.

Ricardo A Mata (RA)

Institut für Physikalische Chemie, Universität Göttingen, Tammannstr. 6, 37077 Göttingen, Germany. msuhm@gwdg.de.

Martin A Suhm (MA)

Institut für Physikalische Chemie, Universität Göttingen, Tammannstr. 6, 37077 Göttingen, Germany. msuhm@gwdg.de.

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Classifications MeSH