Table 2. Key Geometric and Electronic Properties in HNO/NO Conversion Pathways.

pathway	state	RN5–H (Å)	RCu–N3 (Å)	ραβCu (e)	ραβNO (e)
I	I-1	1.043	2.085	0.549	0.099
	TS	1.191	3.161	0.430	0.258
	I-2	2.238	3.561	0.024	0.946
	P + NO		3.540	0.000	1.000
II	I-1	1.043	2.085	0.549	0.099
	TS′	1.346	2.022	0.339	0.436
	I-2′	3.716	2.411	–0.122	0.758
	P′ + NO		2.144	0.000	1.000