TABLE 2.

Geometric data of [CuOOH]²⁺

Distances are in Å; angles are in degrees; RS is reactant state; TS is transition state 1; IS is intermediate state; s is singlet; t is triplet; N_c is nitrogen ligand cis to O; N_t is nitrogen ligand trans to O.

	Snapshot 1				Snapshot 2				Snapshot 3
	RS-s	RS-t	TS-s	IS-s	RS-s	RS-t	TS-s	IS-s	RS-s	RS-t	TS-s	IS-s
Cu–O1	1.978	1.992	2.090	2.195	1.864	1.958	2.026	2.171	1.878	1.973	2.005	2.106
O1–O2	1.348	1.340	1.421	1.471	1.365	1.290	1.420	1.454	1.373	1.378	1.422	1.461
O2–Hα	2.191	2.222	1.173	0.984	2.065	2.108	1.157	1.044	1.976	2.106	1.170	1.023
C–Hα	1.100	1.100	1.434	3.249	1.106	1.102	1.455	2.715	1.109	1.102	1.431	2.468
Cu–O1–O2	115.4	119.4	118.2	114.4	105.7	105.8	113.0	117.4	112.8	118.5	119.5	125.2
O1–O2–H	106.8	105.3	104.3	101.7	104.4	—	103.9	104.3	106.0	108.1	104.0	102.4
Cu–S	2.460	2.554	2.463	2.477	2.748	2.581	2.714	3.878	2.805	2.784	2.836	3.135
Cu–Nt	1.974	1.992	2.005	1.988	1.939	1.964	1.984	2.066	1.957	2.031	1.986	2.006
Cu–Nc	2.172	2.134	2.120	2.140	2.030	2.213	2.048	1.981	2.101	2.074	2.098	2.077
Cu–OH2	2.129	2.121	2.091	2.149	2.096	2.257	2.073	2.009	2.175	2.167	2.155	2.153
Cu–OH2 2								2.377	2.354	2.321	2.402	2.353
Nc–Cu–OH2	119.1	118.7	120.0	116.7	167.5	164.1	162.7	169.2	177.6	178.2	173.0	173.9