charged_dimers_binding_with_monomers.xyz:
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Atomic coordinates in XYZ format containing the unrelaxed binding trajectories of 661 molecular dimers where at least one of them carries an electric charge.
Each of these trajectories is made of 13 structures, where the relative distance between the molecules spans an interval that can go from a minimum of 3 angstrom to a maximum of 8 angstrom measured with respect to the molecular centroids.
The file also contains the coordinates of the isolated monomers associated with each dimer.
In particular, the file is organized in blocks of 15 frames corresponding to the coordinates of the pair of monomers plus the coordinates of the 13 dimer configurations.
binding_energies.dat
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Unrelaxed binding energies in eV units associated with the structures provided in the XYZ file.
The calculations are carried out at the DFT/B3LYP level using the FHI-aims quantum chemistry package with light basis-set setting.
Note that the binding energies of the isolated monomers are defined to be 0 since they provide the asymptotic limit to the binding trajectory.