The first HyDRA challenge for computational vibrational spectroscopy

Author:

Fischer Taija L.1ORCID,Bödecker Margarethe1ORCID,Schweer Sophie M.1ORCID,Dupont Jennifer2,Lepère Valéria2,Zehnacker-Rentien Anne2ORCID,Suhm Martin A.1ORCID,Schröder Benjamin1ORCID,Henkes Tobias3ORCID,Andrada Diego M.4ORCID,Balabin Roman M.5ORCID,Singh Haobam Kisan6ORCID,Bhattacharyya Himangshu Pratim6ORCID,Sarma Manabendra6ORCID,Käser Silvan7ORCID,Töpfer Kai7ORCID,Vazquez-Salazar Luis I.7ORCID,Boittier Eric D.7ORCID,Meuwly Markus7ORCID,Mandelli Giacomo8ORCID,Lanzi Cecilia8ORCID,Conte Riccardo8ORCID,Ceotto Michele8ORCID,Dietrich Fabian9ORCID,Cisternas Vicente9,Gnanasekaran Ramachandran10ORCID,Hippler Michael11ORCID,Jarraya Mahmoud12ORCID,Hochlaf Majdi12ORCID,Viswanathan Narasimhan13ORCID,Nevolianis Thomas13ORCID,Rath Gabriel13ORCID,Kopp Wassja A.13ORCID,Leonhard Kai13ORCID,Mata Ricardo A.1ORCID

Affiliation:

1. Institut für Physikalische Chemie, Universität Göttingen, Tammannstraße 6, Göttingen, Germany

2. Institut des Sciences Moléculaires dOrsay, Université Paris-Saclay, CNRS, 91405 Orsay, France

3. Department of Physics and Materials Science, University of Luxembourg, L-1511 Luxembourg City, Luxembourg

4. Institute for Inorganic Chemistry, Saarland University, 66123 Saarbrücken, Germany

5. Bond Street Holdings, Long Point Road, KN-1002 Henville Building 9, Charlestown, KN10 Nevis, St. Kitts and Nevis

6. Department of Chemistry, Indian Institute of Technology Guwahati, Assam-781039, India

7. Department of Chemistry, University of Basel, Klingelbergstrasse 80, 4056 Basel, Switzerland

8. Dipartimento di Chimica, Università degli Studi di Milano, via C. Golgi 19, 20133 Milano, Italy

9. Department of Physics Science, Universidad de La Frontera, Francisco Salazar 01145, Temuco, Chile

10. Vellore Institute of Technology, School of Advanced Sciences (SAS), ChemistryDivision, Chennai 600 027, India

11. Department of Chemistry, University of Sheffield, Sheffield S3 7HF, UK

12. U. Gustave Eiffel, COSYS/IMSE, 5 BD Descartes 77454, Champs-sur-Marne, France

13. Institute of Technical Thermodynamics, RWTH Aachen University, Schinkelstraße 8, D-52072 Aachen, Germany

Abstract

A joint community effort to critically evaluate quantum chemical approaches to the prediction of vibrational shifts of hydrates in the gas phase.

Funder

Ministry of Education, India

Deutsche Forschungsgemeinschaft

RWTH Aachen University

Agencia Nacional de Investigación y Desarrollo

Department of Science and Technology, Ministry of Science and Technology, India

European Research Council

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

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