. 2018 Jun 29;3(6):7086–7095. doi: 10.1021/acsomega.8b00767

Table 3. Values of Fukui Functions with Respect to Mulliken and Hirshfeld Charges of the Basic Oxygen Atoms of the Metal Oxide.

	Fukui function (f_O⁺)		Fukui function (f_O^–)		relative electrophilicity (f_O⁺/f_O)		relative nucleophilicity (f_O^–/f_O)
atom	MPA	HPA	MPA	HPA	MPA	HPA	MPA	HPA
O 38	0.026	0.025	0.019	0.027	1.37	0.93	0.73	1.08
O 65	–0.001	0.006	0.002	0.005	–0.50	1.20	–2.00	0.83
O 69	0.021	0.022	0.021	0.022	1.00	1.00	1.00	1.00
O 80	0.004	0.006	0.002	0.006	2.00	1.00	0.50	1.00
O 83	0.017	0.019	0.017	0.020	1.00	0.95	1.00	1.05