Dataset for "Restoring Flexibility and Permanent Porosity in a Pillared 3D-Linker Metal-Organic Framework"

Supporting dataset for "Restoring Flexibility and Permanent Porosity in a Pillared 3D-Linker Metal-Organic Framework", Sophie A. Booth, Volodymyr Bon, Connor W. Edwards, G. Paul Savage, Jack D. Evans, Stefan Kaskel and Lauren K. Macreadie, 2025 Contains (in a zipped directory): - code: script used for fixed framework optimisation - code: script used for flexible framework optimisation - code: script used for BSSE calculation - code: script for loading CO2 into framework - data: optimised frameworks of FJU-40-H, UNSW-100, UNSW-101, UNSW-100 with coordinated DMF and UNSW-101 with coordinated DMF - data: lowest CO2 interaction energy optimised frameworks of FJU-40-H, UNSW-100, UNSW-101, UNSW-100 with coordinated DMF and UNSW-101 with coordinated DMF when loaded with one CO2 molecule - data: flexibly optimised framerworks of FJU-40-H, UNSW-100, UNSW-101, UNSW-100 with coordinated DMF and UNSW-101 with coordinated DMF when loaded with one CO2 molecule - data: text files containing CO2 interaction energies for the 100 random insertions for one CO2 molecule into FJU-40-H, UNSW-100, UNSW-101, UNSW-100 with coordinated DMF and UNSW-101