PM7 COSMO Energetics of Quinones and their Corresponding Anthrone Forms

This dataset contains geometries and optimized PM7 COSMO energies for a set of quinones and their corresponding anthrone forms. The smiles strings in this set are given in the .csv file.

1. Files are grouped into two batches: Initial conformer generation and PM7 COSMO optimization of these conformers. Each of these is compressed into the corresponding tar.gz file.

2. Once unzipped, the directories contain the inchikey of the molecule, which can be found in the .csv file for a given smiles. The numbers in the directories are a product job orchestration software that managed the submission and archiving of these calculations and does not have any meaning. The set2_ prefix is to avoid directory clashes upon export and also does not have any meaning.

3. Once unzipped, the conformer files take up about 330 MB in total and the PM7 COSMO files take up 605 MB of space.

4. Each conformer directory contains a .smi file containing the smiles of the molecule and between 1 and 20 .xyz files that are the lowest energy conformers of the molecule found using RDKit.

5. Each PM7 COSMO directory contains the input and archive file for the MOPAC calculation. The calculated values in the .csv file are based on the lowest energy conformers found at the PM7 COSMO level of theory. The relative anthrone reaction energy is reported in units of eV and the voltage vs. DHAQ is reported in V.

6. The tabulated half cell potentials in the .csv file were calculated in the following paper: doi.org/10.26434/chemrxiv.6990053.v2. Note that all possible anthrone forms were considered, so the directories contain some calculations for molecules that are not ultimately plotted in the text as they are higher energy anthrone forms.