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. 2023 Jun 28;145(27):14839–14855. doi: 10.1021/jacs.3c03753

Table 3. Electron Densities (ρb) and Energy Densities (Hb) at Selected Bond Critical Points of 5–7 (H in Bold, Both in Atomic Units) and Delocalization Indices (DI) for U=E Bonds.

  5 (O) 6 (S) 7 (Se)
electron densities (ρ) 0.122 0.089 0.018
energy densities (H) –0.118 –0.019 –0.010
delocalization indices (DI) 2.470 2.312 2.286