Conditions for electronic hybridization between transition-metal dichalcogenide monolayers and physisorbed carbon-conjugated molecules

We provide the numerical data for the projected unit cell band structures of the four TMDCs; for the hybrid systems, we include in- and output files of the geometry optimizations as well as the band structure calculations, together with the post-processed final band energies and spectral weights; for the isolated molecules, we provide the data files of relevant orbitals mapped to the Brillouin zone in conjunction with a python script for visualization