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Relationships between interaction energy (E int ) and electron density properties at the X···X bond critical point or the d(X···X) distance were established for the large set of structures [(A)  n  Y-X···X-Z(B)  m  ] bearing the halogen bonds Cl···Cl, Br···Br, and I···I (640 structures in total). The best estimator of E int is the kinetic energy density (G b ), which reasonably approximates the whole set of the structures as -E int = 0.128G b  2 - 0.82G b + 1.66 (R 2 = 0.91, mean absolute deviation 0.39 kcal/mol) and demonstrates low dispersion. The potential and kinetic energy densities, electron density, and the d(X···X) distance behave similarly as estimators of E int for the individual series Cl···Cl, Br···Br, and I···I. A number of the E int (property) correlations are recommended for the practical application in the express estimates of the strength of the homo-halogen bonds.

Relationships between Interaction Energy and Electron Density Properties for Homo Halogen Bonds of the [(A)nY–X···X–Z(B)m] Type (X = Cl, Br, I)