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 | |
| 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
|
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