HyDRA Challenge

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). Find more about the challenge by clicking here. The official start was on the 24.08.2021.

The submission deadline is 23.02.2022.

Use the link below to access the systems featured and the guidelines for the challenge


For theoreticians



You can register for the challenge following the link below


Following the link below you will find selected systems which can be used for training purposes

An online form for data submission will be made available in October.

For vibrational spectroscopists



You can still submit suggestions to extend the training pool through the link below.


You will find here an overview of all the submitted systems.

Trulli