. 2022 Oct 7;126(41):8214–8221. doi: 10.1021/acs.jpcb.2c06374

Table 1. Comparison of Key Calculated Minimum Energy Structure Bond Distances (Å) and Experimental XFEL determinations^a.

	O5–O6	Mn₄–O5	Mn₃–O5	Mn₁–O6	Mn₄–Mn₃	Mn₃–Mn₂	Mn₂–Mn₁	Mn₁–Mn₃	Mn₄–Mn₁
[O5O6]^3–	2.0	2.1	1.8	1.7	2.8	2.8	2.8	3.4	5.2
Kern 2018¹¹	2.1	2.2	2.0	1.8	2.8	2.9	2.8	3.3	5.1
Suga 2019¹⁸	1.9	2.2	1.9	1.7	3.0	2.7	2.5	3.4	5.3

XFEL bond distances reported are an average from both a and a chains of the deposited crystal structures.

Table 1. Comparison of Key Calculated Minimum Energy Structure Bond Distances (Å) and Experimental XFEL determinationsa.