Binding energy water hexamers

J. Kim and K. S. Kim, Structures, binding energies, and spectra of isoenergetic water hexamer clusters extensive ab initio studies, J. Chem. Phys. 109, 5886-5895 (1998). 

Fig. 11.1 Complexation energies of self-assembled CHQ iV-mers without top) and with (below) water molecules dimer, trlmer, tetramer, octahedral hexamer, and tubular octamer as a repeating unit of the tubular polymer of CHQs. The value below each structure is the calculated binding energy (kcal/mol) at the B3LYP/6-31G level of theory. In the absence of water, the hexamer structure is favoured, while in the presence of water, the polymer chtiin is favoured [18]...

The variation of the uncorrected (solid circles) and BSSE-corrected (open circles) binding energy from MP2 calculations with different basis sets for the water hexamer (n = 6). The figure is reprinted with permission from reference Xantheas et al. (2002). 2002 American Institute of Physics... 

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