. 2021 Apr 22;143(17):6560–6577. doi: 10.1021/jacs.1c01180

Table 4. Central Distances for the Central Iron Unit of QM/MM Optimized MMOH_Q Models in Figure 8.

model	Fe₁–Fe₂	Fe₁–O_a	Fe₂–O_a	Fe₁–O_b	Fe₂–O_b	Fe₂–O_t	Fe₁–O_t
Q-1	2.80	1.84	1.86	1.84	1.80	–	2.25
Q-2	2.84	1.72	2.12	1.74	1.94	–	1.78
Q-3	2.98	1.96	2.40	1.86	1.86	–	1.70
Q-4	3.03	2.04	2.34	1.83	1.90	–	1.64
Q-5	3.20	1.85	1.73	–	–	2.19	1.65
Q-6	3.21	1.72	1.86	–	–	1.66	1.80
Q-7	3.85	1.95	2.75	–	–	1.65	1.72
Q-8	3.68	1.98	2.38	–	–	1.64	1.64

Table 4. Central Distances for the Central Iron Unit of QM/MM Optimized MMOHQ Models in Figure 8.