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

Abstract

The presented data relates to the investigation of the adsorption properties of carbon dioxide (CO2), methane (CH4), and dihydrogen (H2) within pristine and functionalized carbophene pores. The carbophenes were functionalized with one of the groups carboxyl (COOH), amine (NH2), nitro (NO2), hydroxyl (OH), or an amide (CONH2, NHCOOH, and N(COOH)2) groups. The systems were optimized using the density functional tight-binding theory code DFTB+ (pre-compiled Version 19.1) with the matsci Slater-Koster files on the Mana high performance computing cluster at the University of Hawaiʻi at Mānoa. The dataset consists of the molecular geometries, lattice vectors, and the total energies for each specific system. One possible use of the data is for training or validating force fields for running molecular dynamics simulations.