Data for "High-Throughput Computational Evaluation of Low Symmetry Pd2L4 Cages to Aid in System Design"

In the following subdirectories are the input and output of Gaussian calculations + structures from screening for this publication:

chemrxiv: 10.26434/chemrxiv.14604294

Published: 10.1002/anie.202106721

Previously uploaded in 10.5281/zenodo.8432296 and https://github.com/andrewtarzia/citable_data

Software repository: github.com/andrewtarzia/unsymm_match

screening_structures directory:

contains the structures from xTB optimisation that were used in ranking in structures.tar.gz as `.mol` files

all_cage_results.txt contains their properties for ranking

single_point_dft directory:

contains the structures and output of single point DFT calculations

during the revision process, we confirmed (based on reviewer suggestions) our DFT validation results using ORCA 4.2.1 with PBE0 and B97-3c in the gas phase. These results were consistent with our previous ones, so were not added to the manuscript. But are useful for future work!

These results are in the s_orca directory.

free_energy_calculations directory:

during the revision process, it was suggested to calculate the free energies using the xTB method (low-cost) and compare that to the total energies we use.

the script `run_gfn2_free_energy.py` in the unsymm_match code repository does this for top candidate ligands using the stko.XTB class.

for each structure, the free energy is output to a .fey file.