The first HyDRA challenge for computational vibrational spectroscopy
Résumé
Vibrational spectroscopy in supersonic jet expansions is a powerful tool to assess molecular aggregates
in close to ideal conditions for the benchmarking of quantum chemical approaches. The low temperatures
achieved as well as the absence of environment effects allow for a direct comparison between
computed and experimental spectra. This provides potential benchmarking data which can be revisited
to hone different computational techniques, and it allows for the critical analysis of procedures
under the setting of a blind challenge. In the latter case, the final result is unknown to modellers,
providing an unbiased testing opportunity for quantum chemical models. In this work, we present
the spectroscopic and computational results for the first HyDRA blind challenge. The latter deals
with the prediction of water donor stretching vibrations in monohydrates of organic molecules. This
edition features a test set of 10 systems. Experimental water donor OH vibrational wavenumbers for
the vacuum-isolated monohydrates of formaldehyde, tetrahydrofuran, pyridine, tetrahydrothiophene,
trifluoroethanol, methyl lactate, dimethylimidazolidinone, cyclooctanone, trifluoroacetophenone and
1-phenylcyclohexane-cis-1,2-diol are provided. The results of the challenge show promising predictive
properties in both purely quantum mechanical approaches as well as regression and other machine
learning strategies.
Domaines
Chimie théorique et/ou physique
Origine : Fichiers produits par l'(les) auteur(s)