Issue 19, 2022

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

Abstract

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known and published water donor vibrations is presented and a test set of 10 monohydrates with unknown or unpublished water donor vibrational wavenumbers is described together with relevant background literature.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.

Graphical abstract: Setting up the HyDRA blind challenge for the microhydration of organic molecules

Supplementary files

Article information

Article type
Perspective
Submitted
07 Marts 2022
Accepted
27 Apr. 2022
First published
29 Apr. 2022
This article is Open Access
Creative Commons BY license

Phys. Chem. Chem. Phys., 2022,24, 11442-11454

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

T. L. Fischer, M. Bödecker, A. Zehnacker-Rentien, R. A. Mata and M. A. Suhm, Phys. Chem. Chem. Phys., 2022, 24, 11442 DOI: 10.1039/D2CP01119K

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