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
Content (names of folders and files are given in bold face).
Computations performed on the molecules BCyc, BCyc-Et, NCyc-Et, ACyc-Et, and PCyc-Et as described in the text.
The folder for each molecule contains subfolders for the individual electronic states:- OPT_neut: neutral singlet state- OPT_Trip: neutral triplet state- OPT_2P: charged state (2+)- OPT_2M: charged state (2-)- etc.
Each optimisation folder contains the following:- qchem.in: input for geometry optimisation- final.xyz: optimised geometry- CHARAC/qchem[.in,.out]: Input/output file for Hessian-free characterisation of stationary points- SOLV/qchem[.in,.out]: Input/output file for solvated calculation used to determine redox potentials- VEXS/qchem[.in,.out]: Input/output file for vertical excitation- VEXS/libwfa_summ.txt: Compact summary of excitation energies- tNICS/gaussian[.com,.log]: Input/output file for NICS computation underlying the VIST plots