Quantum Chemical and Structural Data for the article "Detecting supramolecular organic nanoparticles during heat wave"

The zip file includes the following folders: DFT-outputs-lowest_log: Contains all lowest-energy DFT output files, which can be used to determine the dipole moments and derive the ΔG values from the “Sum of electronic and thermal Free Energies” line. LowestEnergy-Aggregates_xyz: Contains the Cartesian coordinates in .xyz format extracted from the final instance of “Standard Orientation” in the .log files. Monomer-DFT-outputs_log: Contains the DFT .log outputs for the monomers used to derive the ΔG values for the reactants (and therefore the overall ΔG) Monomer_xyz: Contains the Cartesian coordinates in .xyz format of the monomers used to build the 6-molecule structure stepwise. Supramolecular-Cluster_xyz: Contains the Cartestian coordinates of .xyz formats of the 20, 40, and 60 supramolecular clusters based on the chemical composition of the NPF observed during AC-HEAT. Additionally included is the .xlsx of the absolute energy data (E, H, S, and G) and overall ΔG calculations for each aggregate step.