Solvation Procedures Assessment of Borohydride Reduction of Carbon Dioxide

Pathways, structures, gas-phase and solvation energies of aqueous borohydride reduction of carbon dioxide. <strong>Contents</strong> <strong>data</strong> Computational chemistry output files for gas-phase electronic energies, solvation energies, and QM/MM MD simulations are provided. They are organized by the method used to seek the reaction pathway. neb: contains computations involved with the g-SSNEB pathway from Groenenboom and Keith. gsm: contains computations either in preparation or execution of growing string method (GSM) calculations. The lego module of ABCluster was used to generate candidate starting structures. other: contains miscellaneous computations for additional analyses. scripts: contains all Python code used to generate Chemical JSON and CSV files. qmmm: contains GAMESS QM/MM MD trajectories and WHAM analyses. Note: the QM/MM MD data is in the zip with the "qmmm" suffix. Everything else is in the other zip. <strong>figures</strong> Contains Python scripts and figures made with matplotlib. Python files are named according to the data they use; for example, figure-neb.py is the code for figures that plot the various g-SSNEB pathways. Figures are organized according to where they appear: directly in the article (article/) or as supplemental information (si/). <strong>structures</strong> XYZ files relevant to this study organized by the chain-of-states method.