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

20 September 2021, Version 1
This content is a preprint and has not undergone peer review at the time of posting.

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known and published water donor vibrations is presented and a test set of 10 monohydrates with unknown or unpublished water donor vibrational wavenumbers is described together with relevant background literature.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

Keywords

blind challenge
hydration
vibration
monohydrate
benchmarking
hydrogen bond
resonance
anharmonicity

Supplementary materials

Title
Description
Actions
Title
ESI for HyDRA - profiles for the training set
Description
This supplementary file contains profiles for the 10 members of the training set to facilitate the computational process and the performance assessment
Actions

Supplementary weblinks

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