The updated version of the dataset contains all original computational results, including validation of the level of theory, molecular structures, and analysis spreadsheets that are in support of our experimental observations of spontaneous reactivity of anthralin/dithranol molecule with molecular oxygen without any catalyst or co-substrate.
The paper was published in Journal of Organic Chemistry, 2020, 85(2), 1315–1321 (DOI: 10.1021/acs.joc.9b03133).

In the meantime, the science was also also presented at the 8th ELSI Symposium, Tokyo Institute of Technology, Tokyo (Japan); February 3-7, 2020 in the context of molecular catalysis and their role in the chemical evolution of the building blocks of life.

This version also has an important update that is being exclusively published here on Zenodo. The selected level of theory (MN15 functional with triple-zeta quality basis set that is supplemented with BOTH diffuse and polarization basis functions) is further confirmed to be one of the most reasonable one among 98 commonly used functionals.



New folders in Version 2:

****JOC combined
We combined the manuscript text and the supporting information into a single document and fixed minor issues with the published manuscript that we did not catch during the revision of the galley proofs. The Table of Content figure was updated with the correct structure of the DMSO molecule.

****ELSI poster
We presented our results at the 8th Annual Symposium of Earth-Life Science Institute at Tokyo Tech, in February of 2020, just before the COVID pandemic shut down air travel.
Materials, including high-resolution panels are provided along with the abstract and the poster.




Updated folders in Version 2:

****Theory validation:
We used the computational work of Korth and Mulder (JOC 2013, 78, 7674) for a high level wave function reference calculations, in order to validate the various level of density functional for carrying out the large scale computational mapping of tautomerism in anthralin/dithranol. All computational results and the detailed analysis are provided in the archive.
In addition to the relative stability of the gas phase structures, a brief inquiry was completed for critically assessing the various polarizable continuum model.

Remarkably, the most accurate functional and the most adequate polarizable continuum model were found to come from the same theoretical and computational chemistry school at University of Minnesota (Truhlar/Cramer).

The choice of MN15 functional is further confirmed by carrying out an extensive validation of common density functionals (namely 98 different ones) as implemented into Gaussian16 Rev.A03. The output files and the summary table is provided in DFT zoology folder. 
As an indication for the robustness in accuracy of the Minnesota functionals only the MN12-SX, MN08-HX, and MN06-2X functionals gave a few kJ/mol better root mean square errors than NN15.




Folders from Version 1:

****Free volume correction:
We employed a correction to translational entropy as suggested by Whitesides et al. in their paper entitled "Estimating the Entropic Cost of Self-Assembly of Multi-particle Hydrogen-Bonded Aggregates", JOC 1998, 64, 3821-3830.
In addition to the worked out example in the publication (for chloroform) we provided parameters for additional solvents than we used in the JOC study.

****Molecular structures
We provide the atomic positional coordinates of all the tautomers in their equilibrium structures along with their ground state energies (list of energies.txt file) that are mentioned in the manuscript or the JOC supporting information.

****Input files
The folder contains all the input files used to generate the data reported in the manuscript. The files are organized by solvents in separate folders.

