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. Author manuscript; available in PMC: 2008 Aug 21.
Published in final edited form as: J Phys Chem A. 2007 May 3;111(26):5685–5691. doi: 10.1021/jp070308d

Figure 2.

Figure 2

Binding energies of the water cluster vs the number of water molecules. Black line, results from HF/6-31G(d,p) calculations; red line, SCCDFTB energies with the original γ function; green line, SCCDFTB energies with the modified γ function for the H-bond; blue plus, SCCDFTB energies with the modified γ function for a set of DFT optimized structures. 45 For the latter three, the structures were re-minimized with the corresponding SCCDFTB methods prior to the calculation of energies.