Published in
Royal Society of Chemistry, Physical Chemistry Chemical Physics, 7(22), p. 3855-3866, 2020
DOI: 10.1039/c9cp06792b
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How accurate are approximate quantum chemical methods at modelling solute–solvent interactions in solvated clusters?
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Abstract
In this paper, the performance of ab initio composite methods, and a wide range of DFT methods is assessed for the calculation of interaction energies of thermal clusters of a solute in water.