. Author manuscript; available in PMC: 2015 Jul 31.

Published in final edited form as: J Phys Chem A. 2015 May 18;119(22):5865–5882. doi: 10.1021/acs.jpca.5b03159

Table 9.

The principal polarizability components (a.u.) of the oxygen atoms in the water pentamer and the net charge of each water molecule under Hirshfeld and Hirshfeld-I schemes. x: the direction perpendicular to the water plane. y: the direction bifurcating the hydrogen atoms. z: the direction perpendicular to the x-y plane.

	Hirshfeld					Hirshfeld-I
	polarizability				net charge	polarizability				net charge
	x	y	z	average	net charge	x	y	z	average	net charge
central	1.63	1.61	1.61	1.61	0.004	2.46	1.50	1.08	1.68	0.005
acceptor	1.90	1.94	1.86	1.90	0.139	2.50	0.76	0.30	1.19	0.076
donor	1.96	2.23	2.04	2.08	−0.141	2.27	1.39	0.42	1.36	−0.078