Supporting Information for Publication

This Zenodo repository contains computational data supporting the associated publication. The deposited files include optimized molecular geometries, representative input files, and selected output files used for the analysis of noncovalent complexes between Et₃SiH and C₄F₈I₂. All geometries were optimized at the ωB97M-V/def2-QZVPP level using the SMD implicit solvent model, with either hexane or Et₃SiH used as the solvent environment. The calculations were performed using Q-Chem 6.2, ORCA 6.0.1, and NBO7. The repository is organized into three main directories. The geometries/ directory contains optimized XYZ structures, including benchmark geometries and structures optimized in SMD(hexane) and SMD(Et₃SiH). These include complexes A–G, Et₃SiH monomers S(a–e), and C₄F₈I₂ monomers B(aa–cc). The inputs/ directory provides representative input templates for geometry optimization, frequency calculations, electrostatic-potential calculations, DLPNO calculations, charge analysis, and NMR calculations. The outputs/ directory contains selected Q-Chem and ORCA output files, grouped by solvent, including geometry optimizations, vibrational frequency calculations, and NMR shielding calculations. For calculations using Et₃SiH as the SMD solvent in Q-Chem, the solvent was defined through the SMx other option using the parameters specified in the README file. The file naming convention identifies the molecular system, solvent environment, calculation type, and software used. Overall, this repository provides the structural and computational data necessary to reproduce and inspect the key quantum-chemical results reported in the publication.