Theoretical and Computational Chemistry

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

Eduardo Romero-Montalvo The University of British Columbia


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.


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