The database folder contains two main subfolders: solid: contains the CP2K computations of the periodic MOF molecular: contains the Gaussian computations of the isolated TMC Both the solid and molecular folders contain 3 subfolders associated to the MOF structure MUV11 NTU9 CAT5 In the solid folder each MOF structure has 7 subfolders depending on the metal ion used: Cd, Fe, Fe-HS, Ru, Ti, Zn, Zr Inside each there is two subfolders opt: contains the pbe cell optimization including HOMO LUMO files pbe0: constains the pbe0 energy computation at the pbe minimum including HOMO LUMO and PDOS files In the molecular folder each TMC structure has 3 subfolders for PBE, PBE0 and wB97X-D For all 7 metal ions substitution: PBE contains geometry optimization (opt) and frequency (freq) at PBE level, and LR-TDDFT computed with PBE0 at the PBE optimized geometry (td-pbe0) PBE0 contains geometry optimization (opt) at PBE0, LR-TDDFT computed with PBE0 at the PBE0 optimized geometry (td-pbe0) and Theodore analysis of the excited states (theo) wb97xD contains geometry optimization (opt)i at wb97X-D, LR-TDDFT computed with wB97x-D at the wb97X-D geometries (td-wb97xd) and Theodore analysis of the excited states (theo)