Dataset: ONIOM calculations of (MSM)x-(H2O)33 systems

Repository Contents This repository contains: original_logs.zip: Contains raw log files from calculations performed with Gaussian 2016. These calculations involve a system of one central MSM (methylsulfonylmethane) molecule with 33 water molecules, as well as the same system with 1 to 6 additional MSM molecules. gv5_corrected_logs.zip: Contains corrected versions of the log files, which are compatible for opening with GaussView 5. xyz.zip: Contains the optimized structures in XYZ format, suitable for viewing in software such as Avogadro. gv5_log_correction_script.sh: A shell script based on information from Dr. Joaquin Barroso's blog (https://joaquinbarroso.com/2018/01/29/chk-files-gaussview/). This script enables the correct parsing of Gaussian 2016 log files in GaussView 5 and ensures the proper visualization of IR spectra following ONIOM calculations.