Input and output files for DFT calculations discribed in the publication "Experimentally derived charge density of halogen bonds to heavy pnictogens: revealing electronic structure and validating DFT approaches"

Input and output files for molecular and periodic DFT calculations, accompanying the publication "Experimentally derived charge density of halogen bonds to heavy pnictogens: revealing electronic structure and validating DFT approaches" Folder Hierarchy:- -> The current folder contains three folders dedicated to three cocrystal systems: (tftib)(pph3), (tftib)(asph3) and (tftib)(sbph3). -> Each of these folders contains 12 subfolders named after the DFT methods used for the calculation. Within these subfolders, two more folders (Crystal and Molecular) are present, indicating the type of systems taken for calculation. -> Molecular folder contains two subfolders named Energy and Bcp. The Energy folder holds calculations for basis set superposition error corrected energy, while the Bcp folder pertains to bond critical point properties of the halogen bond. -> Three folders (Dimer, Monomer1, and Monomer2) are present within the Energy folder, containing the files related to the molecular dimer and its monomers. -> However, in the case of B3LYP-D3 and PBE-D3 calculations, two extra subfolders named Bsse and NBsse can be found within Dimer, Monomer1, and Monomer2 folders for energy calculations with and without Bsse corrections, respectively. File Name Abbreviations and Their Meaning:- Opt_input = input file for geometry optimization.Opt_output = output file from geometry optimization.Sp_input = input file for single-point calculation of halogen-bonded dimer.Sp_output = output file from single-point calculation of halogen-bonded dimer.Bsse_input = input file for basis set superposition error corrected energy calculation.Bsse_output = output file from basis set superposition error corrected energy calculation.NBsse_input = input file for energy calculation without basis set superposition error correction.NBsse_output = output file for energy calculation without basis set superposition error correction.Bcp_Aeb_input = input file for bond critical point properties calculation using all-electron basis.Bcp_Aeb_output = output file from bond critical point properties calculation using all-electron basis.Bcp_Ecp_input = input file for bond critical point properties calculation using electron core potential for I and Sb.Bcp_Ecp_output = output file from bond critical point properties calculation using electron core potential for I and Sb.