Solvation Procedures Assessment of Borohydride Reduction of Carbon Dioxide

Pathways, structures, gas-phase and solvation energies of aqueous borohydride reduction of carbon dioxide. Contents data 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. figures 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/). structures XYZ files relevant to this study organized by the chain-of-states method.