The first HyDRA challenge for computational vibrational spectroscopy

Physical Chemistry Chemical Physics, vol. 25, pp. 22089–22102

Abstract

-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.

Authors 34

1. Taija L. Fischer

   University of Göttingen

   Affiliation as printed

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

2. Margarethe Bödecker

   University of Göttingen

   Affiliation as printed

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

3. Sophie M. Schweer

   University of Göttingen

   Affiliation as printed

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

4. Jennifer Dupont

   Centre National de la Recherche Scientifique · Université Paris-Saclay · Institut des Sciences Moléculaires d'Orsay

   Affiliation as printed

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

5. Valéria Lepère

   Centre National de la Recherche Scientifique · Université Paris-Saclay · Institut des Sciences Moléculaires d'Orsay

   Affiliation as printed

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

6. Anne Zehnacker

   Centre National de la Recherche Scientifique · Université Paris-Saclay · Institut des Sciences Moléculaires d'Orsay

   Affiliation as printed

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

7. Martin A. Suhm

   University of Göttingen

   Affiliation as printed

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

8. Benjamin Schröder

   University of Göttingen

   Affiliation as printed

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

9. Tobias Henkes

   University of Luxembourg

   Affiliation as printed

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

10. Diego M. Andrada

    Saarland University

    Affiliation as printed

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

11. Roman M. Balabin
    Affiliation as printed

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

    KN10 Nevis, St. Kitts and Nevis,

12. Haobam Kisan Singh

    Indian Institute of Technology Guwahati

    Affiliation as printed

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

13. Himangshu Pratim Bhattacharyya

    Indian Institute of Technology Guwahati

    Affiliation as printed

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

14. Manabendra Sarma

    Indian Institute of Technology Guwahati

    Affiliation as printed

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

15. Silvan Käser

    University of Basel

    Affiliation as printed

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

16. Kai Töpfer

    University of Basel

    Affiliation as printed

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

17. Luis Itza Vazquez-Salazar

    University of Basel

    Affiliation as printed

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

18. Eric D. Boittier

    University of Basel

    Affiliation as printed

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

19. Markus Meuwly

    University of Basel

    Affiliation as printed

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

20. Cecilia Lanzi

    University of Milan

    Affiliation as printed

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

21. Riccardo Conte

    University of Milan

    Affiliation as printed

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

22. Michele Ceotto

    University of Milan

    Affiliation as printed

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

23. Fabian Dietrich

    Universidad de La Frontera

    Affiliation as printed

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

24. Vicente Cisternas

    Universidad de La Frontera

    Affiliation as printed

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

25. Ramachandran Gnanasekaran

    Vellore Institute of Technology University

    Affiliation as printed

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

26. Michael Hippler

    University of Sheffield

    Affiliation as printed

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

27. Mahmoud Jarraya

    Université Gustave Eiffel

    Affiliation as printed

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

28. M. Hochlaf

    Université Gustave Eiffel

    Affiliation as printed

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

29. Narasimhan Viswanathan Aachen Institute of Technical Thermodynamics

    RWTH Aachen University

    Affiliation as printed

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

30. Thomas Nevolianis Aachen Institute of Technical Thermodynamics

    RWTH Aachen University

    Affiliation as printed

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

31. Gabriel Rath Aachen Institute of Technical Thermodynamics

    RWTH Aachen University

    Affiliation as printed

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

32. Wassja A. Kopp Aachen Institute of Technical Thermodynamics

    RWTH Aachen University

    Affiliation as printed

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

33. Kai O. Leonhard Aachen Institute of Technical Thermodynamics

    RWTH Aachen University

    Affiliation as printed

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

34. Ricardo A. Mata

    University of Göttingen

    Affiliation as printed

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