Computational data for: Photocatalytic Proton Reduction by a Computationally Identified, Molecular Hydrogen-Bonded Framework

Crystal structure prediction dataset for molecules included in the publication Photocatalytic Proton Reduction by a Computationally Identified, Molecular Hydrogen-Bonded Framework, Journal of Materials Chemistry A (2020) Crystal structure files (CIF format) for the four molecules: 1,3,6,8-tetraphenylpyrene (TPhP), 1,3,6,8-tetrapyridin-4-yl pyrene (TPyP), and 1,3,6,8-tetra(4’-carboxyphenyl)pyrene (TBAP). All crystal structures generated for each molecules are included as separate files for each conformer of each molecule. Calculated energies and densities are included in the CIF for each structure. Energies include the intermolecular interactions and the conformational energy with respect to the lowest energy conformer of the isolated molecule. Files are also included with calculated properties of each structure. These are provided in csv format. These files include the structure key (which can be referenced against the structures included in the CIF files) and calculated properties. One file per molecule is provided with accessible surface area calculated for each predicted crystal structure. A second file per molecule is included with calculated information on the stacking on molecules in the crystal structures.