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: https://doi.org/10.1002/chem.202403336

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