. 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

Table II.

Comparison of the HF/6-31G(d,p) binding energies between the lowest-energy conformations identified with SCCDFTB method and HF/6-31G(d,p) method for (H₂O)_N, N=10, 11, 13, 14, and 18. The energies are in kcal/mol.

N	ΔE_bind(SCCDFTB)^a	ΔE_bind(HF)^b
10	−93.97	−96.75
11	−105.89	−105.69
13	−130.33	−128.33
14	−141.05	−144.78
18	−187.59	−188.64

The energies were computed by re-minimizing the lowest-SCCDFTB-energy structures with the HF/6-31G(d,p) method.

The original lowest binding energies reported in ref 31.