Structural patterns employed in the guanidinium⋯benzene⋯water clusters.
Optimized structures of the clusters studied. Only the most stable structure is shown when more than one was found during optimization.
Variation of the energy differences relative to the T structures for the clusters formed by guanidinium, benzene, and n water molecules. Solid lines represent complexation energies. Dotted lines are interaction energies.
Incremental complexation energy for the clusters studied in this work.
Interaction and complexation energies between hydrated guanidinium and benzene. Solid lines represent complexation energies. Dotted lines are interaction energies.
Contributions to the interaction energy between hydrated guanidinium and benzene as obtained from SAPT/(DFT) calculations.
Complexation energies (kJ/mol) and distances (Å) for the clusters with 0 and 1 water molecule obtained applying the counterpoise method at the MP2/aug-cc-pVDZ level. Different geometries are employed as obtained at different levels of calculation with and without counterpoise correction during optimization. CP indicates counterpoise-corrected geometry optimization.
Interaction and complexation energies (kJ/mol) for the clusters studied in this work.
Interaction and complexation energies (kJ/mol) for the interaction between hydrated guanidinium and benzene.
Pair energy contributions to the interaction energy in kJ/mol. Bz, G and W are benzene, guanidinium and water, respectively.
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