Table 3.

Average Hirshfeld charges obtained from different functionals.

Elements	LDA CAPZ	GGA PBE	GGA PBEsol	GGA PW91
H	0.098	0.102	0.102	0.102
N	−0.07	−0.065	−0.065	−0.065
I	−0.207	−0.213	−0.22	−0.213
Pb	0.27	0.26	0.26	0.26