Minimal calculation inputs and outputs for PbI2 immobilization on functionalized biochar-inspired carbon motifs

Calculations-only archive containing compact input and text output files for CP2K, Quantum ESPRESSO, Environ/SCCS, Bader, and LOBSTER calculations supporting a first-principles study of neutral PbI2 adsorption on functionalized graphene-like carbon motifs. Large wavefunctions, raw charge-density grids, scratch directories, and unused exploratory calculations are excluded. This work was supported by the National Key Research and Development Program of China (No. 2023YFC39047000).