Structures of Complexes of Cyclooctanone With Water

Burevschi, Ecaterina; Peña, Isabel; Sanz, M. Eugenia

doi:10.15278/isms.2019.rh06

Cited by 2 publications

(1 citation statement)

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“…The energy difference to the next conformation is so large that monohydration is unlikely to switch the energy sequence. Therefore up to two isomers of the monohydrate are expected 58 and the more stable one is of interest in the present challenge. As the energy balance between the two docking isomers could be subtle, we recommend to calculate both and to provide at least the donor OH stretching wavenumber of the more stable one.…”

Section: Experimental Test Setmentioning

confidence: 99%

Setting up the HyDRA blind challenge for the microhydration of organic molecules

Fischer

Bödecker

Zehnacker‐Rentien

et al. 2021

Preprint

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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known and published water donor vibrations is presented and a test set of 10 monohydrates with unknown or unpublished water donor vibrational wavenumbers is described together with relevant background literature.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.

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Section: Experimental Test Setmentioning

confidence: 99%