Table 2.

Partial charges (in atomic units) on selected YLC2-155 and ZW566 atoms calculated by different charge estimation methods at B3LYP/6-311G** level of theory

	YLC2-155	ZW566
Natural Charges	O(10) -0.62	O(11) -0.65
	O(13) -0.59	O(9) -0.61
	O(12) -0.61	O(10) -0.69
Total charge on three oxygen atoms	−1.82	−1.95
Atomic Charges from Electrostatic Potential	O(10) -0.53	O(11) -0.60
	O(13) -0.56	O(9) -0.57
	O(12) -0.57	O(10) -0.62
Total charge on three oxygen atoms	−1.66	−1.79
Atomic charges from Mulliken population analysis	O(10) -0.38	O(11) -0.4
	O(13) -0.38	O(9) -0.51
	O(12) -0.49	O(10) -0.44
Total charge on three oxygen atoms	−1.25	−1.35