Table 2.

Average Mulliken charges obtained from different functionals.

Elements	LDA CAPZ	GGA PBE	GGA PBEsol	GGA PW91
H	0.378	0.325	0.38	0.38
N	−0.66	−0.62	−0.66	−0.66
I	−0.42	−0.343	−0.44	−0.437
Pb	0.69	0.73	0.74	0.73