Supplementary data for "The Effect of Off-Center σ-hole on the Atom-Centered Partial Charges in Halogenated Molecules"

Leskourová A, Kolář MH, 2022, submitted to J Comput Chem.

The repository contains accesssion ZINC codes of all molecules studied, analysis scripts, and all files associated with a representative set of molecules (25 for each halogen). CSV files in halogen directories contain information about all molecules studied.

Content of each ZINC molecule directory

• Gaussian output file (ZINCxxxxxxxx.sp.com.log)
• antechamber output directory (antechamber)
• first round fitting with sigma-hole (mod1)
• second round fitting with sigma-hole (mod2)
• CSV file with selected information about each atom (overview.csv)