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. 2024 Jul 29;128(31):7545–7557. doi: 10.1021/acs.jpcb.4c03748

Figure 4.

Figure 4

CASSCF-DMRG [38,36] orbital entanglement diagram for oxidized LF. Gray circle size represents the degree of orbital entropy while line thickness indicates mutual information between orbital pairs. Red boxes highlight orbitals with high entropy.