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. 2024 Dec 17;16(4):1907–1924. doi: 10.1039/d4sc05982d

Fig. 7. DFT-calculated frontier molecular orbitals (FMOs) for 2-Yopt (isovalue = 0.04 a.u.). Orbital energies and corresponding compositions with Mulliken partitions are given on the right. Colour codes: Y, pink; N, blue; C, tan; H, white.

Fig. 7

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