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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

Table I.

Five lowest SCCDFTB energies of (H2O)N, N=9 through 20, identified in the heating-cooling process. The energies are in kcal/mol.

N ΔEbinda
9 −75.085 −74.979 −74.677 −74.644 −74.579
10 −85.782 −85.517 −85.438 −85.384 −85.312
11 −95.894 −95.690 −95.667 −95.312 −94.972
12 −110.107 −110.089 −107.459 −107.413 −106.613
13 −118.180 −117.558 −116.537 −116.223 −115.795
14 −127.540 −127.129 −126.980 −126.349 −126.275
15 −139.591 −138.745 −136.955 −136.723 −136.048
16 −153.532 −149.177 −148.727 −147.347 −146.643
17 −160.466 −159.756 −159.096 −158.490 −158.162
18 −172.066 −171.937 −171.394 −169.798 −169.589
19 −181.816 −181.761 −178.524 −178.124 −178.103
20 −197.040 −189.571 −189.570 −189.522 −188.910
a

The five lowest energies are in the ascending order. The structures with numbers in bold are identical to the structures obtained by minimization of the SCCDFTB energy with as starting point the minimum-energy (HF/6-31G(d,p)) structures.