Research Data for "Reducing Undesired Solubility of Squarephaneic Tetraimide for Use as an Organic Battery Electrode Material"

Research Data underlying the manuscript "Reducing Undesired Solubility of Squarephaneic Tetraimide for Use as an Organic Battery Electrode Material" by Bowen Ding, Manik Bhosale, Troy L.R. Bennett, Martin Heeney, Felix Plasser, Birgit Esser and Florian Glöcklhofer.

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

Computations were performed on SqTI-H in various electronic states:

• OPT_neut: neutral ground state
• OPT_1M: charged state (1-)
• OPT_2M: charged state (2-)
• OPT_3M: charged state (3-)
• OPT_4M: charged state (4-)
• OPT_4M-trip: charged state (4-), triplet
• OPT_2P: charged state (2+)

Each optimisation folder contains the following:

• qchem.[in/out]: input/output for geometry optimisation
• final.xyz: optimised geometry
• Freq/qchem.[in/out]: Input/output file for frequency computation
• SOLV/qchem.[in/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

Additional r2-SCAN-3c computations for dimers: monomer.r2-scan, H-bond.r2-scan, stack.r2-scan.