Density functional tight-binding derived data of gas capture in functionalized carbophenes.

The presented data relates to the investigation of the adsorption properties of carbon dioxide (CO), methane (CH), and dihydrogen (H) within pristine and functionalized carbophene pores. The carbophenes were functionalized with one of the groups carboxyl (COOH), amine (NH), nitro (NO), hydroxyl (OH), or an amide (CONH, NHCOOH, and N(COOH)) groups. The systems were optimized using the density functional tight-binding theory code DFTB+ (pre-compiled Version 19.