Repositorio UFRO · Omeka S

The first HyDRA challenge for computational vibrational spectroscopy

Primer Autor	Mata, Ricardo A.
Co-autores	Fischer, Taija L. Boedecker, Margarethe Schweer, Sophie M. Dupont, Jennifer Lepere, Valeria Zehnacker-Rentien, Anne Suhm, Martin A. Schroeder, Benjamin Henkes, Tobias Andrada, Diego M. Balabin, Roman M. Singh, Haobam K. Bhattacharyya, Himangshu P. Sarma, Manabendra Kaser, Silvan Topfer, Kai Vazquez-Salazar, Luis I. Boittier, Eric D. Meuwly, Markus Mandelli, Giacomo Lanzi, Cecilia Conte, Riccardo Ceotto, Michele Dietrich, Fabian Cisternas, Vicente Gnanasekaran, Ramachandran Hippler, Michael Jarraya, Mahmoud Hochlaf, Majdi Viswanathan, Narasimhan Nevolianis, Thomas Rath, Gabriel Kopp, Wassja A. Leonhard, Kai
Título	The first HyDRA challenge for computational vibrational spectroscopy
Editorial	ROYAL SOC CHEMISTRY
Revista	PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Lenguaje	en
Resumen	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.
Fecha Publicación	2023
Tipo de Recurso	artículo original
doi	10.1039/d3cp01216f
Formato Recurso	PDF
Palabras Claves	blind challange hydration vibration monohydrate benchmarking hydrogen bond resonance anharmonicity
Ubicación del archivo	http://dx.doi.org/10.1039/d3cp01216f
Categoría OCDE	Química Física
Materias	desafío ciego hidratación vibración monohidrato evaluación comparativa enlace de hidrógeno resonancia anarmonicidad
Página de inicio (Recomendado-único)	22089.0
Página final (Recomendado-único)	22102
Identificador del recurso (Mandatado-único)	artículo original
Versión del recurso (Recomendado-único)	versión publicada
Derechos de acceso	acceso abierto
Access Rights	acceso abierto
Id de Web of Science	WOS:001045490600001
ISSN	1463-9076
Tipo de ruta	verde# hibrido
Categoría WOS	Química Física