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1\Topological properties of (3, 1) CPs in the covalent interactions of HA: distances (A¡ã ), electron density (e A ¡ã 3), Laplacian (e A ¡ã 5), Hessian eigenvalues(e A ¡ã 5), " = ellipticity, GCP = bond kinetic-energy density (kJ mol1 Bohr3) and VCP = bond potential-energy density (kJ mol1 Bohr3).
The upper line in each pair gives the experimental values and the lower one the theoretical values.
2\Topological properties of (3, 1) CPs in the intermolecular interactions: distances (A¡ã ), electron density (e A ¡ã 3), Laplacian (e A ¡ã 5), Hessian eigenvalues (e A ¡ã 5), " = ellipticity, GCP = bond kinetic-energy density (kJ mol1 Bohr3) and VCP = bond potential-energy density (kJ mol1 Bohr3).
3\Atomic charges and atomic volumes.
MM denotes results from the multipolar model and DFT those from density
functional theory.
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