Water clusters, accurate binding energie

Nielsen, I. M. B., Seidl, E., Janssen, C. L., 1999, Accurate Structures and Binding Energies for Small Water Clusters The Water Trimer , J. Chem. Phys., 110, 9435. 

The use of the double expansion (Sect. 3.3) in the description of the electron correlation and the orbital basis set allows for the accurate computation of water cluster binding energies. These are important data, which are currently not available experimentally, and can be used to assess the accuracy of interaction potentials for water. Table 2 shows a comparison between the MP2 and CCSD(T) binding energies obtained with the aug-cc-pVDZ and aug-cc-pVTZ basis sets for the D2d isomer of the water octamer [104]. We note that the difference between the MP2 and CCSD(T) binding energies for this cluster for each basis set is <0.1 kcal/mol. This result, together with additional calculations on medium size (n = 3-6) clusters [105,106], sug-... 

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