CrystalExplorer
Hirshfeld surfaces, intermolecular interaction energies and more...
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Electrostatic potentials mapped on Hirshfeld surfaces
Mapping the molecular electrostatic potential on Hirshfeld surfaces for a cluster of molecules highlights the electrostatic complementarity between adjacent molecules, providing additional insight into observed crystal packing.
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Intermolecular Interaction energies
Intermolecular interactions can be readily quantified using model energies built up from separate electrostatic, dispersion, polarization and exchange - repulsion terms, calibrated against dispersion - corrected density functional theory.
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Energy frameworks
The topology of intermolecular interactions in a molecular crystal can be revealed by representing the network of nearest neighbour energies by a framework of cylinders whose width is proportional to the strength of the interaction.Separate frameworks for the electrostatic and dispersion components provide insight into the nature of different interactions.