The first HyDRA challenge for computational vibrational spectroscopy

ChemRxiv

Abstract

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.

Authors 34

1. Taija L. Fischer

   University of Göttingen

   Affiliation as printed

   University of Göttingen

2. Margarethe Bödecker

   University of Göttingen

   Affiliation as printed

   University of Göttingen

3. Sophie M. Schweer

   University of Göttingen

   Affiliation as printed

   University of Göttingen

4. Jennifer Dupont

   Université Paris-Saclay

   Affiliation as printed

   University of Paris-Saclay

5. Valéria Lepère

   Université Paris-Saclay

   Affiliation as printed

   University of Paris-Saclay

6. Anne Zehnacker

   Université Paris-Saclay

   Affiliation as printed

   University of Paris-Saclay

7. Martin A. Suhm

   University of Göttingen

   Affiliation as printed

   University of Göttingen

8. Benjamin Schröder

   University of Göttingen

   Affiliation as printed

   University of Göttingen

9. Tobias Henkes

   Saarland University

   Affiliation as printed

   Saarland University

10. Diego M. Andrada

    Saarland University

    Affiliation as printed

    Saarland University

11. Roman M. Balabin
    Affiliation as printed

    Bond Street Holdings

12. Haobam Kisan Singh

    Indian Institute of Technology Guwahati

    Affiliation as printed

    Indian Institute of Technology Guwahati

13. Himangshu Pratim Bhattacharyya

    Indian Institute of Technology Guwahati

    Affiliation as printed

    Indian Institute of Technology Guwahati

14. Manabendra Sarma

    Indian Institute of Technology Guwahati

    Affiliation as printed

    Indian Institute of Technology Guwahati

15. Silvan Käser

    University of Basel

    Affiliation as printed

    University of Basel

16. Kai Töpfer

    University of Basel

    Affiliation as printed

    University of Basel

17. Luis Itza Vazquez-Salazar

    University of Basel

    Affiliation as printed

    University of Basel

18. Eric D. Boittier

    University of Basel

    Affiliation as printed

    University of Basel

19. Markus Meuwly

    University of Basel

    Affiliation as printed

    University of Basel

20. Cecilia Lanzi

    University of Milan

    Affiliation as printed

    Università degli Studi di Milano

21. Riccardo Conte

    University of Milan

    Affiliation as printed

    Università degli Studi di Milano

22. Michele Ceotto

    University of Milan

    Affiliation as printed

    Università degli Studi di Milano

23. Fabian Dietrich

    Universidad de La Frontera

    Affiliation as printed

    Universidad de La Frontera

24. Vicente Cisternas

    Universidad de La Frontera

    Affiliation as printed

    Universidad de La Frontera

25. Ramachandran Gnanasekaran

    Vellore Institute of Technology University

    Affiliation as printed

    Vellore Institute of Technology

26. Michael Hippler

    University of Sheffield

    Affiliation as printed

    University of Sheffield

27. Mahmoud Jarraya

    Université Gustave Eiffel

    Affiliation as printed

    Université Gustave Eiffel

28. M. Hochlaf

    Université Gustave Eiffel

    Affiliation as printed

    Université Gustave Eiffel

29. Narasimhan Viswanathan Aachen

    RWTH Aachen University

    Affiliation as printed

    RWTH Aachen University

30. Thomas Nevolianis Aachen

    RWTH Aachen University

    Affiliation as printed

    RWTH Aachen University

31. Gabriel Rath Aachen

    RWTH Aachen University

    Affiliation as printed

    RWTH Aachen University

32. Wassja A. Kopp Aachen

    RWTH Aachen University

    Affiliation as printed

    RWTH Aachen University

33. Kai O. Leonhard Aachen

    RWTH Aachen University

    Affiliation as printed

    RWTH Aachen University

34. Ricardo A. Mata

    University of Göttingen

    Affiliation as printed

    University of Göttingen