. 2018 Feb 13;8:2882. doi: 10.1038/s41598-018-21240-0

Table 1.

Charge density analysis (in electrons) performed with Mulliken, Löwdin, Hirshfeld, CM5, QTAIM, and Natural Population Analysis (NPA) schemes for endohedral Cl@B₃₉ and (B₃₉ + Cl) van der Waals (vdW) complex obtained at PBE0/Def2-TZVP level of theory. Total charge is in all cases zero.

	Mulliken	Löwdin	Hirshfeld	CM5	QTAIM	NPA
	Cl@B₃₉
B₃₉	0.111	−0.758	−0.002	−0.114	0.658	0.560
Cl	−0.111	0.758	0.002	0.114	−0.618	−0.560
	(B₃₉ + Cl) vdW
B₃₉	0.410	0.239	0.393	0.385	0.580	0.480
Cl	−0.410	−0.239	−0.393	−0.385	−0.547	−0.480