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, local, and solvent-screened electric fields on molecular cages and their reactivity. It includes optimized structures of 18 distinct cage molecules, geometries of cage 1 under a range of external electric fields, and structures of selected cages reoptimized under implicit solvent conditions. All files are provided in standard .xyz format and are organized 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 1–18 Under Local Electric Fields This folder includes optimized geometries of all 18 substituted cages under local (non-uniform) electric field conditions. It contains two subdirectories: opt-TS/: Optimized transition state geometries for cages 1–18 (1.xyz to 18.xyz) under local fields. six_in_1ac1_1/: Corresponding reactant complex geometries under local field conditions, also for cages 1–18. implicit_solvent_opt/:— New: Optimized geometries of selected cages (2, 3, 4, 13, and 14) using an implicit solvent model. This folder includes the same two subdirectories: opt-TS/: Optimized transition state geometries. six_in_1ac1_1/: Reactant complex geometries.