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. 2022 Jun 16;2(6):1383–1394. doi: 10.1021/jacsau.2c00085

Figure 3.

Figure 3

Bar graphs showing orbital energy structures of hexadecaoctaene. (a) Comparison between energy structures of CMOs (γ = 1) and LMOs from the Foster–Boys localization (γ = 0). LMOs completely lose the energy information to reach the maximal localization in physical space. (a) Comparison between energy structures of CMOs (γ = 1) and orbitalets (γ = 0.7959). Orbitalets can maintain the overall energy structure of CMOs while sacrificing some energy information to achieve better localization in the physical space.