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 <strong>bold</strong>).
Computations performed on the molecules <strong>4-cis, 4-trans, 5-cis, and 5-trans </strong>as described in text. The folder for each molecule contains subfolders for the individual electronic states:

<strong>OPT_neut</strong>: neutral ground state
<strong>OPT_trip</strong>: neutral triplet excited state
<strong>OPT_sing</strong>: neutral singlet excited state
<strong>OPT_2P</strong>: charged state (2+)
<strong>OPT_2M</strong>: charged state (2-)

Each optimisation folder contains the following:

<strong>orca.inp</strong>: input for geometry optimisation
<strong>final.xyz</strong>: optimised geometry
<strong>freq/orca[.inp</strong>,<strong>.out]</strong>: Input/output file for frequency computation
<strong>solv/orca[.inp</strong>,<strong>.out]</strong>: Input/output file for solvated calculation used to determine redox potentials
<strong>tNICS/gaussian[.com</strong>,<strong>.log]</strong>: Input/output file for NICS computation underlying the VIST plots
<strong>ACID/gaussian[.com</strong>,<strong>.log]</strong>: Input/output file for ACID plots