Dataset for "Xenon/Krypton Separation on Bromine-Functionalized Benzimidazole-Linked Porous COPs"

Supporting Dataset for "Xenon/Krypton Separation on Bromine-Functionalized Benzimidazole-Linked Porous COPs" Fengxu Yang and Jack D. Evans, 2025 Contains Monte Carlo simulation data (RASPA 3.0) and DFT calculations (CP2K 2023.2) for gas adsorption on DUT-195-Br and DUT-195-H materials at 1-100 kPa and 298 K. Includes 3D density maps (.cube), radial distribution functions (.txt), and complete input/output files for reproducibility. Data enables analysis of Xe/Kr selectivity enhancement, adsorption mechanisms, and structure-property relationships in functionalized porous materials.