Research Data for “Functionalisation of conjugated macrocycles with Type I and II concealed antiaromaticity via cross-coupling reactions”

Research Data underlying the manuscript “Functionalisation of conjugated macrocycles with Type I and II concealed antiaromaticity via cross-coupling reactions” by Troy L. R. Bennett, Adam V. Marsh, James Turner, Felix Plasser, Martin Heeney, and Florian Glöcklhofer. Content (name of folders and files are given in bold). Computations performed on the molecules 4-cis, 4-trans, 5-cis, and 5-trans as described in text. The folder for each molecule contains subfolders for the individual electronic states: OPT_neut: neutral ground state OPT_trip: neutral triplet excited state OPT_sing: neutral singlet excited state OPT_2P: charged state (2+) OPT_2M: charged state (2-) Each optimisation folder contains the following: orca.inp: input for geometry optimisation final.xyz: optimised geometry freq/orca[.inp,.out]: Input/output file for frequency computation solv/orca[.inp,.out]: Input/output file for solvated calculation used to determine redox potentials tNICS/gaussian[.com,.log]: Input/output file for NICS computation underlying the VIST plots ACID/gaussian[.com,.log]: Input/output file for ACID plots