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

Figure 6.

Figure 6

Orbital entanglement diagram for the semiquinone and hydroquinone reduced forms of LF. CASSCF-DMRG [39,36] actives spaces were used for the semiquinones and [40,36] for the hydroquinones. 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.