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 2
Relationships between electron density at the X⋯N BCP, ρ(r_BCP) and exchange-correlation contribution to the XB energy obtained at the B3LYP level of theory for complexes formed with (a) iodine and (b) bromine derivatives.

IUCrJ

Volume 12| Part 2| March 2025|

ISSN: 2052-2525

https://doi.org/10.1107/S2052252525000363

MATERIALS | COMPUTATION

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