Data for "A combined experimental and computational exploration of heteroleptic cis-Pd2L2L'2 nanocages through geometric complementarity"

In the following subdirectories are the input and output of GFN2-xTB and DFT calculations for this publication: chemrxiv: https://doi.org/10.26434/chemrxiv-2024-s0mmw Published: TBD Code repository: github.com/andrewtarzia/simple_het_construction Zenodo code DOI: 10.5281/zenodo.13649229 data directory: a spreadsheet with all final energy values and exchange energy calculations CSD Survey data, NPd_survey_data_261119.csv, for Pd centres Naming convention for file conversions: l1: 1DBF l2: 1Ph l3: 1Th la: 2DBF lb: 2Py lc: 2Ph ld: 2Th Structure naming convention: mX indicates a homoleptic cage with X Pd atoms, cis/trans are the cis/trans heteroleptic cages, respectively structures/xtb directory: contains the structures from GFN2-xTB/ALPB(DMSO) optimisations of stk-generated structures structures/opt_*METHOD*_SP_*METHOD*_06-02-2024 directories: All DFT was run by Victor Posligua contains the input files (.com), output files (.log) and structure files (.xyz/.mol) of DFT optimisations and single point energy calculations with each method When the opt method and SP method are the same, the final structure is included in .mol and .xyz formats However, if opt method is different from the SP method, the final structure is not included because only a single-point energy calculation was run. For example, there are no .mol or .xyz files for 'opt_PBE0_SP_B3LYP_06-02-2024’ since the structure is already in 'opt_PBE0_SP_PBE0_06-02-2024’. you’ll find 8 different folders: opt_PBE0_SP_PBE0_06-02-2024 opt_PBE0_SP_B3LYP_06-02-2024 opt_PBE0_SP_B97D3_06-02-2024 opt_PBE0_SP_HSE_06-02-2024 opt_B3LYP_SP_B3LYP_06-02-2024 opt_B97D3_SP_B97D3_06-02-2024 opt_HSE_SP_HSE_06-02-2024 opt_GFN2-xTB_SP_PBE0_06-02-2024