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