Optimized Geometries for Enabling Next Generation Enzyme Mimics Through Local Electric Field Control in Organic Cage Catalysts

This dataset contains geometry files (.xyz) used to investigate the effects of external and local electric fields on molecular cages and their reactivity. It includes optimized structures of 14 distinct cage molecules, as well as geometries of cage 1 under a range of electric field strengths and directions. All files are in standard .xyz format and the data are structured as follows: 1. 1ac1_1/ — Substituted Cages (No Field) This folder contains .xyz files labeled 1.xyz through 14.xyz, each representing a different substituted molecular cage with an anhydride moiety inside the cage. All structures are optimized in the absence of external electric fields. 2. explicit_field/ — Cage 1 Under Uniform Electric Fields This folder contains geometries of cage 1 optimized under externally applied uniform electric fields of varying strengths and directions (measured in volts per ångström, V/Å). It includes two subdirectories: opt-TS/: Optimized transition state (TS) geometries of cage 1 under electric fields ranging from –0.25 V/Å to +0.35 V/Å. six_in_1ac1_1/: Optimized reactant complex geometries of cage 1 under the same range of electric fields. 3. local_field/ — Cages 1–14 Under Local Electric Fields This folder includes optimized geometries of all 14 substituted cages under local (non-uniform) electric field conditions. It contains two subdirectories: opt-TS/: Optimized transition state geometries for cages 1–14 (1.xyz to 14.xyz) under local fields. six_in_1ac1_1/: Corresponding reactant complex geometries under local field conditions, also for cages 1–14.