. Author manuscript; available in PMC: 2012 Dec 1.

Published in final edited form as: J Comput Chem. 2011 Sep 7;32(16):3339–3353. doi: 10.1002/jcc.21873

TABLE V.

NAG-Water Gas phase Interactions and Bond Lengths. Hydrogen bond types are described in Figure 2

	E_dimer (kcal/mol)	R_ohs (Å)	R_oes (Å)	R_hos (Å)
B3LYP/6-311g(d,p)	−14.73	2.44	2.20	1.90
CHEQ	−14.10	2.85	2.18	1.99
PHLB	−9.55	2.82	1.98	2.06
PHLB-PSP	−13.51	2.87	1.60	1.81