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The furan microsolvation blind challenge for quantum chemical methods: First steps

Gottschalk, Hannes C.; Poblotzki, Anja; Suhm, Martin A.; Al-Mogren, Muneerah M.; Antony, Jens; Auer, Alexander A.; Baptista, Leonardo; Benoit, David M.; Bistoni, Giovanni; Bohle, Fabian; Dahmani, Rahma; Firaha, Dzmitry; Grimme, Stefan; Hansen, Andreas; Harding, Michael E.; Hochlaf, Majdi; Holzer, Christof; Jansen, Georg; Klopper, Wim; Kopp, Wassja A.; Kröger, Leif C.; Leonhard, Kai; Mouhib, Halima; Neese, Frank; Pereira, Max N.; Ulusoy, Inga S.; Wuttke, Axel; Mata, Ricardo A.


Hannes C. Gottschalk

Anja Poblotzki

Martin A. Suhm

Muneerah M. Al-Mogren

Jens Antony

Alexander A. Auer

Leonardo Baptista

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Dr David Benoit
Senior Lecturer in Molecular Physics and Astrochemistry

Giovanni Bistoni

Fabian Bohle

Rahma Dahmani

Dzmitry Firaha

Stefan Grimme

Andreas Hansen

Michael E. Harding

Majdi Hochlaf

Christof Holzer

Georg Jansen

Wim Klopper

Wassja A. Kopp

Leif C. Kröger

Kai Leonhard

Halima Mouhib

Frank Neese

Max N. Pereira

Inga S. Ulusoy

Axel Wuttke

Ricardo A. Mata


© 2018 Author(s). Herein we present the results of a blind challenge to quantum chemical methods in the calculation of dimerization preferences in the low temperature gas phase. The target of study was the first step of the microsolvation of furan, 2-methylfuran and 2,5-dimethylfuran with methanol. The dimers were investigated through IR spectroscopy of a supersonic jet expansion. From the measured bands, it was possible to identify a persistent hydrogen bonding OH-O motif in the predominant species. From the presence of another band, which can be attributed to an OH-π interaction, we were able to assert that the energy gap between the two types of dimers should be less than or close to 1 kJ/mol across the series. These values served as a first evaluation ruler for the 12 entries featured in the challenge. A tentative stricter evaluation of the challenge results is also carried out, combining theoretical and experimental results in order to define a smaller error bar. The process was carried out in a double-blind fashion, with both theory and experimental groups unaware of the results on the other side, with the exception of the 2,5-dimethylfuran system which was featured in an earlier publication.


Gottschalk, H. C., Poblotzki, A., Suhm, M. A., Al-Mogren, M. M., Antony, J., Auer, A. A., …Mata, R. A. (2018). The furan microsolvation blind challenge for quantum chemical methods: First steps. The Journal of chemical physics, 148(1), Article 014301.

Acceptance Date Dec 6, 2017
Publication Date Jan 7, 2018
Deposit Date Jan 16, 2018
Publicly Available Date Oct 27, 2022
Journal The Journal of Chemical Physics
Print ISSN 0021-9606
Electronic ISSN 1089-7690
Publisher American Institute of Physics
Peer Reviewed Peer Reviewed
Volume 148
Issue 1
Article Number 014301
Keywords Physical and Theoretical Chemistry; General Physics and Astronomy
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© 2018 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution (CC BY) license (

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