Institut für Physikalische Chemie, Universität Göttingen, Tammannstr. 6, 37077 Göttingen, Germany.
Institut des Sciences Moléculaires d'Orsay, Université Paris-Saclay, CNRS, 91405, Orsay, France.
Phys Chem Chem Phys. 2022 May 18;24(19):11442-11454. doi: 10.1039/d2cp01119k.
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known and published water donor vibrations is presented and a test set of 10 monohydrates with unknown or unpublished water donor vibrational wavenumbers is described together with relevant background literature.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.
描述了用于预测有机分子一水合物中水分子伸缩振动的第一个 HyDRA 盲测挑战的过程。本文提供了一个具有实验确定和已发表的水分子伸缩振动的 10 个一水合物的训练集，并描述了一个具有未知或未发表的水分子伸缩振动波数的 10 个一水合物的测试集以及相关的背景文献。本文概述了计算化学小组的数据提交规则，并讨论了盲测挑战结束后的计划出版程序。
