Computational Research Data underlying the manuscript "Squarephaneic Tetraanhydride: A Conjugated Square-Shaped Cyclophane for the Synthesis of Porous Organic Materials"

Computational Research Data underlying the manuscript "Squarephaneic Tetraanhydride: A Conjugated Square-Shaped Cyclophane for the Synthesis of Porous Organic Materials" by Simon Eder, Daisy B. Thornton, Bowen Ding, Darlene Sammut, Andrew J. P. White, Felix Plasser, Ifan E. L. Stephens, Martin Heeney, Stefano Mezzavilla, and Florian Glöcklhofer.

Content (names of files and folders are given in bold face)

Computations were performed on SqTA, SqTI-Bu, SqTI-Ph, SqNa - as described in the text. The folder for each molecule contains subfolders for the individual electronic states:

• OPT_neut: neutral singlet state
• OPT_T1: neutral triplet state
• OPT_1M: charged state (1-)
• OPT_2M: charged state (2-)
• etc.

VIST: files for VIST analysis.

Each optimisation folder contains the following:

• qchem.[in/out]: Q-Chem input/output for geometry optimisation
• final.xyz: optimised geometry
• Freq/qchem[.in,.out]: Q-Chem input/output files for vibrational frequency analysis
• SOLV/qchem[.in,.out]: Q-Chem input/output files for solvated calculation used to determine redox potentials
• tNICS/gaussian[.com,.log]: Gaussian input/output files for NICS computation underlying the VIST plots