Table 3.

The charge distribution in the DN1 and DN3 anions from NBO and ESP analyses.

Atom	B3LYP/6-311++G** (1)				M062X/6-311++G** (3)
	DN1		DN3		DN1		DN3
	NBO	ESP	NBO	ESP	NBO	ESP	NBO	ESP
N1	−0.64160	−0.87928	−0.62546	−0.67064	−0.65680	−0.87076	−0.65107	−0.68324
C2	0.75691	1.14084	0.74969	1.06060	0.78306	1.12004	0.78291	1.03724
O2	−0.71649	−0.79926	−0.72704	−0.79611	−0.72892	−0.78939	−0.74066	−0.78536
N3	−0.63861	−0.86443	−0.66903	−0.96868	−0.66353	−0.87699	−0.69441	−0.95796
C4	0.56819	0.82014	0.54955	0.93854	0.59520	0.81466	0.57438	0.91704
O4	−0.69612	−0.71467	−0.67777	−0.74247	−0.70419	−0.70408	−0.68767	−0.72959
C5	0.17966	−0.11270	0.26282	0.02598	0.16543	−0.12635	0.26248	0.02735
C6	0.01039	0.19541	−0.06090	−0.11183	0.01927	0.18140	−0.05630	−0.12355
F	−0.37576	−0.25392	−0.36543	−0.25231	−0.37704	−0.24870	−0.36861	−0.24879
HC a	0.16596	0.09509	0.18129	0.16590	0.17319	0.11285	0.18983	0.18207
HN a	0.38746	0.37278	0.38228	0.35103	0.39434	0.38734	0.38911	0.36479

^a The subscript indicates an atom on which a respective hydrogen is placed.