Table 2.

The important geometric features of the key local minima and transition states on the septet, quintet, and triplet surfaces

	7TS1	7IN	5TS1	5IN	3TS1	3IN
O–Fe (Å)	1.890	1.847	1.765	1.838	1.756	1.793
O–H (Å)	1.279	0.981	1.224	0.986	1.164	0.987
C–H (Å)	1.262	2.368	1.289	2.231	1.388	2.442
Fe–O–H (degree)	113.1	123.0	165.0	122.0	119.2	107.0
O–H–C (degree)	178.7	—	177.9	—	173.5	—