blind challenge
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2021 ◽  
Author(s):  
Taija Lena Fischer ◽  
Margarethe Bödecker ◽  
Anne Zehnacker-Rentien ◽  
Ricardo A. Mata ◽  
Martin A. Suhm

The procedure leading to the first HyDRA blind challenge for the prediction of water donor stretching vibrations in monohydrates of organic molecules is described. A training set of 10 monohydrates with experimentally known and published water donor vibrations is presented and a test set of 10 monohydrates with unknown or unpublished water donor vibrational wavenumbers is described together with relevant background literature. The rules for data submissions from computational chemistry groups are outlined and the planned publication procedure after the end of the blind challenge is discussed.


2019 ◽  
Vol 34 (4) ◽  
pp. 443-451 ◽  
Author(s):  
William J. Zamora ◽  
Silvana Pinheiro ◽  
Kilian German ◽  
Clara Ràfols ◽  
Carles Curutchet ◽  
...  

2019 ◽  
Vol 40 (9) ◽  
pp. 1414-1423 ◽  
Author(s):  
Alexey Strokach ◽  
Carles Corbi‐Verge ◽  
Philip M. Kim

2018 ◽  
Vol 32 (10) ◽  
pp. 1179-1189 ◽  
Author(s):  
Qiao Zeng ◽  
Michael R. Jones ◽  
Bernard R. Brooks
Keyword(s):  

2018 ◽  
Vol 148 (1) ◽  
pp. 014301 ◽  
Author(s):  
Hannes C. Gottschalk ◽  
Anja Poblotzki ◽  
Martin A. Suhm ◽  
Muneerah M. Al-Mogren ◽  
Jens Antony ◽  
...  

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