DFTB based models of gas molecules adsorbed in functionalized carbophenes

Description

Molecular data of functionalized carbophenes, gas molecules, and gas molecules adsorbed by functionalized carbophenes. All data was produced using density functional tight-binding theory. The data is divided into three text files, each containing the data in the edn extensible data format. A fourth file is an example job script used for creating a DFTB+ input file and running the code on the Mana cluster at the University of Hawaiʻi at Mānoa. Version 1 of this data contained incorrect adsorption energies of CO2 molecules into the pores of the functionalized carbophenes. The errors came from accidentally using the total energy of CO2 as computed in DFTB+ using Universal Force Field parameters for the long-range energy corrections. In contrast, the data set used DFTB+ with Grimme’s D3 dispersion corrections. In Version 2, we corrected the adsorption energy values in the Gas_molecules_in_functionalized_carbophenes.txt records. The file Gas_molecules.txt now includes records for N2 and O2 which were used in computing the formation energies recorded in Gas_molecules_in_functionalized_carbophenes.txt. In creating producing Version 2, we accidentally missed five records. In Version 3, we added those five records back into Gas_molecules_in_functionalized_carbophenes.txt.

Steps to reproduce

The data was produced using DFTB+ (pre-compiled Version 19.1) as it was run on the Mana high-performance computing cluster. The file example_DFTB_job_script.sh provides the DFTB+ parameters used in computing the results listed in Gas_molecules.txt, Functionalized_carbophenes.txt, and Gas_molecules_in_functionalized_carbophenes.txt. One may use the parameters in example_DFTB_job_script.sh while replacing the molecular structure and lattice vectors with those for one of the systems listed in the text files, to reproduce the results listed.

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