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

Note for Version 3 (V3): This version includes the corrected DLPNO-CCSD(T) single-point energy (SPE) output file for the ToA monomer, replacing the previously uploaded SPE file that was generated using an unoptimized structure. Additionally, the accompanying .xlsx file has been updated to include the dipole moments for aggregates A1–A6 and corrected A3 Dp. -- 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. SPE-Dimer: Contains the DLPNO-CCSD(T) single-point energy files for the representative GlA+ToA dimer and corresponding monomers. [The ΔG values for both the dimer and monomers were obtained by adding the free-energy correction from the DFT frequency calculation to the DLPNO-CCSD(T) electronic energy] 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.