A challenge to establish the predictive power of computational spectroscopy on the example of 1:1 complexes of organic molecules with water. The quantity to predict is the hydrogen-bonded OH bond stretching fundamental of water relative to the free water value of 3657 cm-1 (experimental symmetric stretch). Read more about the challenge. The official start was on the 24.08.2021.
The submission window was closed on the 23.02.2022.
Use the link below for an overview of the systems featured
For vibrational spectroscopists
You can still submit suggestions to extend the hydrates data pool through the link below.
You can also find here an overview of all the submitted systems so far.