QM Dataset for Intermolecular Potentials of Crystals
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Date
2022
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Dataset
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Abstract
Relaxed structures and DFT energies of 32'811 molecular crystals, which fulfil the following criteria: (i) a single molecule in the asymmetric unit, (ii) up to 100 atoms in the unit cell, (iii), no disorder or missing coordinates, (iv) unit-cell volume up to 1600 A^3, and (v) elements in [H, C, N, O, F, Cl, S].
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ETH Zurich
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Computational chemistry
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09458 - Riniker, Sereina Z. / Riniker, Sereina Z.
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