. 2011 Mar 2;17(12):3117–3128. doi: 10.1007/s00894-011-1000-0

Table 6.

Natural atomic charges (NAC), Wiberg bond indices (WBI) and amount of charge transfer (CT) from the B3LYP/6-311 + G(d,p) NBO analysis

System	Complex	NAC/e			WBI		CT/e
System	Complex	O(3)	N(6)	M²⁺	O(3)···M²⁺	N(6)···M²⁺	CT/e
I	Phe···Ni²⁺	^-0.679	-0.912	1.089	0.1448	0.1927	0.911
I	Phe···Cu²⁺	^-0.663	-0.917	0.936	0.0874	0.1419	1.064
I ^a	Phe···Cu²⁺	-0.700	-0.933	0.937	0.0611	0.0942	1.063
II	Phe···Zn²⁺		-0.982	1.585		0.3259	0.415
I	Trp···Ni²⁺	^-0.660	-0.908	0.851	0.1264	0.1736	1.149
I	Trp···Cu²⁺	^-0.668	-0.928	0.905	0.0871	0.1495	1.095
I ^a	Trp···Cu²⁺	-0.709	-0.936	0.934	0.0634	0.1013	1.066
II	Trp···Zn²⁺		-0.998	1.459		0.2856	0.545
I	Tyr···Ni²⁺	^-0.667	-0.907	0.963	0.1313	0.1757	1.037
I	Tyr···Cu²⁺	^-0.663	-0.928	0.907	0.0858	0.1450	1.093
I ^a	Tyr···Cu²⁺	-0.705	-0.935	0.935	0.0624	0.0982	1.065
II	Tyr···Zn²⁺		-0.993	1.532		0.3128	0.468

^aBHandHLYP method