Dataset supporting the publication "Analogy Powered by Prediction and Structural Invariants: Computationally-Led Discovery of a Mesoporous Hydrogen-Bonded Organic Cage Crystal"

Abstract

This dataset is supporting the publication "Analogy Powered by Prediction and Structural Invariants: Computationally-Led Discovery of a Mesoporous Hydrogen-Bonded Organic Cage Crystal". The data includes sets of predicted crystal structures of the molecules Cage-3-NH2 and T2, as reported in Analogy Powered by Prediction and Structural Invariants: Computationally-Led Discovery of a Mesoporous Hydrogen-Bonded Organic Cage Crystal. Computational data related to landscapes of predicted crystal structures (Table D1) have been deposited in a series of files that can be accessed in the dataset. Table D1. Predicted crystal structures of the single component crystal structures of molecules benzamide, glycine and tetracyanoethylene with relative lattice energies (Erel) within 10 kJ mol-1 of the corresponding global minimum. Each file is named by the molecule (bzamid = benzamide; glycin = glycine; tcyety = tetracyanoethylene) and space group number. Predicted crystal structures in CIF format are provided within the zip files, with calculated energies given in the corresponding txt files. File name: cagehof_cif.zip -predicted crystal structures of Cage-3-NH2 using rigid- molecule calculations and intermolecular interactions described by an empirical intermolecular force field with atomic multipole electrostatics cagehof.csv - List of the crystal structure names (corresponding the files contained in cagehof_cif.zip), densities (in g/cm3) and lattice energies (in kJ/mol) for Cage-3-NH2 using rigid-molecule calculations and intermolecular interactions described by an empirical intermolecular force field with atomic multipole electrostatics dftb_cagehof.zip - predicted crystal structures of Cage-3-NH2. The structures correspond to those from the leading edge of the energy-density distribution from rigid-molecule calculations, after re-optimisation using tight binding DFT (DFTB). dftb_cagehof.csv - List of the crystal structure names (corresponding the files contained in dftb_cagehof_cif.zip), densities (in g/cm3) and relative lattice energies (relative to the global energy minimum, in kJ/mol) for Cage-3-NH2 after re-optimisation using DFTB. t2_cif.zip - predicted crystal structures of T2 using rigid-molecule calculations and intermolecular interactions described by an empirical intermolecular force field with atomic multipole electrostatics T2.csv - List of the crystal structure names (corresponding the files contained in t2_cif.zip), densities (in g/cm3) and lattice energies (in kJ/mol) for T2 using rigid-molecule calculations and intermolecular interactions described by an empirical intermolecular force field with atomic multipole electrostatics dftb_t2.zip - predicted crystal structures of T2. The structures correspond to those from the leading edge of the energy-density distribution from rigid-molecule calculations, after re-optimisation using tight binding DFT (DFTB). dftb_t2.csv - List of the crystal structure names (corresponding the files contained in dftb_t2_cif.zip), densities (in g/cm3) and relative lattice energies (relative to the global energy minimum, in kJ/mol) for T2 after re-optimisation using DFTB.

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