- This dataset includes a limited portion of the total amount of data employed in the manuscript. Contact sergi.vela@gmail.com to request further data. 

-The DATA associated with the E- and Z- isomers is in the "1-Eiso" and "2-Ziso" Folders.

- Therein, one might found the TDDFT inputs and outputs and the corresponding minima. Most of the data provided in the manuscript is extracted from these TDDFT computations. The geometry optimizations that lead to these minima are not provided since their weight is excessive. Within the TDDFT folder, compounds are organized according to R1 (the heteroarene) they're based on (X-COMPX folder, where X is the heteroarene). At this stage, be careful:

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# WARNING: THE COMPOUNDS LABELLING OF THE FILES IS NOT THE SAME THAN IN THE PAPER   #
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- The file "Nomenclature" contains the equivalence between the notation used in the paper and in the files.

- Some compounds are not found in the folders X-COMPX. Instead, they're in the X-Conformers folder. These are compounds for which the effect of the conformation was explicitely tested. Accordingly, both the Geometry optimization and the TDDFT can be found for both the conformer used in the paper (Good Conformer) and the discarded one (Alter). 

- Some of the scripts employed to extract the data are included in the "S-Scripts folder". 

- The results used in the computational benchmark of Section S1 are also provided

- Finally, the computations of the Wiberg indices can be found in the Z-isomer folder, and either the smiles notation of the compounds, or the initial structure generated from them, is in the "0-Init_Str" folders inside "1-Eiso" and "2-Ziso"