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
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known and published water donor vibrations is presented and a test set of 10 monohydrates with unknown or unpublished water donor vibrational wavenumbers is described together with relevant background literature.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.
Substances chimiques
Water
059QF0KO0R
Types de publication
Journal Article
Review
Langues
eng
Sous-ensembles de citation
IM