The nature of halogen bonding: insights from interacting quantum atoms and source function studies

Pisati, A.; Forni, A.; Pieraccini, S.; Sironi, M.

doi:10.1107/S2052252525000363

Figure 1
ESPs on the isosurface of electron density (0.001 electrons bohr⁻³) calculated at the B3LYP/6-311++G(d,p) level for (a) I₂, (b) ICN, (c) Br₂ and (d) BrCN.

IUCrJ

Volume 12| Part 2| March 2025|

ISSN: 2052-2525

https://doi.org/10.1107/S2052252525000363

MATERIALS | COMPUTATION

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