This database contains the XYZ coordinate files for the 41 cage and belt-like molecules described in Miklitz et al. "Computational Screening of Porous Organic Molecules for Xenon/Krypton Separation" published work. The sructures are as extracted from the corresponding CIFs and the molecule's centre of mass shifted to the origin. For other details refer to the published work.
Please cite when using this database: M. Miklitz, S. Jiang, R. Clowes, M. E. Briggs, A. I. Cooper and K. E. Jelfs, Computational Screening of Porous Organic Molecules for Xenon/Krypton Separation, J. Phys. Chem. C, 2017, 121, 15211–15222. DOI
Copyright (c) 2017 Marcin Miklitz, Jelfs Materials Group