Research Data for "Functional Group Introduction and Aromatic Unit Variation in a Set of π-Conjugated Macrocycles: Revealing the Central Role of Local and Global Aromaticity"

Research Data underlying the manuscript "Functional Group Introduction and Aromatic Unit Variation in a Set of π-Conjugated Macrocycles: Revealing the Central Role of Local and Global Aromaticity" by Martina Rimmele, Wojciech Nogala, Maryam Seif-Eddine, Maxie M. Roessler, Martin Heeney, Felix Plasser, and Florian Glöcklhofer<br>Content (<i>names of folders and files are given in</i> <b>bold face</b>).<br>Computations performed on the molecules <b>BCyc</b>, <b>BCyc-Et</b>, <b>NCyc-Et</b>, <b>ACyc-Et</b>, and <b>PCyc-Et</b> as described in the text.<br>The folder for each molecule contains subfolders for the individual electronic states:- <b>OPT_neut</b>: neutral singlet state- <b>OPT_Trip</b>: neutral triplet state- <b>OPT_2P</b>: charged state (2+)- <b>OPT_2M</b>: charged state (2-)- etc.<br>Each optimisation folder contains the following:- <b>qchem.in</b>: input for geometry optimisation- <b>final.xyz</b>: optimised geometry- <b>CHARAC/qchem[.in</b>,<b>.out]</b>: Input/output file for Hessian-free characterisation of stationary points- <b>SOLV/qchem[.in</b>,<b>.out]</b>: Input/output file for solvated calculation used to determine redox potentials- <b>VEXS/qchem[.in</b>,<b>.out]</b>: Input/output file for vertical excitation- <b>VEXS/libwfa_summ.txt</b>: Compact summary of excitation energies- <b>tNICS/gaussian[.com</b>,<b>.log]</b>: Input/output file for NICS computation underlying the VIST plots<br>