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Computational Study of Hydrogen Bond Interactions in Water Cluster-Organic Molecule Complexes

preprint
submitted on 14.02.2021, 22:42 and posted on 16.02.2021, 12:56 by Eduardo Romero-Montalvo, Gino A. DiLabio
We present a computational study analyzing the noncovalent interactions occurring in complexes formed between small water clusters and selected organic molecules. We used DLPNO-CCSD(T)/CBS to calculate the binding energies (BEs) of these complexes. We subsequently analyzed the BEs in terms of the structural features of the found noncovalent interactions.

Funding

CONACyT

History

Email Address of Submitting Author

romero.montalvo.eduardo@gmail.com

Institution

The University of British Columbia

Country

Canada

ORCID For Submitting Author

0000-0001-7937-0706

Declaration of Conflict of Interest

There is no conflict of interest to declare.

Licence

Exports