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. Author manuscript; available in PMC: 2013 Oct 9.
Published in final edited form as: J Chem Theory Comput. 2012 Apr 3;8(10):3895–3801. doi: 10.1021/ct300180w

Figure 4.

Figure 4

The seven water molecules closest to iodobenzene from the last configuration of a MC simulation that included 500 water molecules in a periodic cube. The iodobenzene and the halogen-bonded water molecule are rendered as space-filling; the I-O distance is 3.79 Å.