Computational Data: Dimensionality Control on Colloidal H-Bonded Organic Frameworks for Boosting Charge Separation in Aqueous CO2 Photoreduction

Each archive file contains computational data as obtained for the four HOF-1 model systems, i.e., for the monomer H4TBAPy, the H-bond dimer as well as for the π-stacked dimer and trimer species. All calculations have been performed at DFT and TDDFT level of theory by means of the range-separated ωB97X-D functional and the def2-SVP basis set; implicit solvent effects (water) were described using SMD. Each respective subfolder – for the equilibrated singlet ground state (S0) and the relaxed first excited singlet state (S1) - contains the relaxed structure (XYZ), high resolution charge-density difference images of key electronic transitions as well as the respective CUBE-files. Furthermore, input and output files are provided to assess the basis set superposition error (BSSE) in case of the dimers (counterpoise correction).