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. 2018 Oct 19;10(2):576–586. doi: 10.1039/c8sc03980a

Table 3. Maximum absolute RSZD of the oxygen species and strain energies (ΔEstr) of the system, in kJ mol–1, for the structures refined with ComQum-X.

Structure Subunit State RSZDmax ΔEstr
ComQum-X A [CuO2] 3.6 68.2
ComQum-X A [CuO2]+ 3.7 32.4
ComQum-X B [CuO2] 6.7 71.3
ComQum-X B [CuO2]+ 2.7 31.9