enabling RMG to estimate adsorption thermochemistry for any species. The DFT calculations were performed using the BEEF-vdW functional in the Vienna Ab initio Simulation Package (VASP). Each adsorbate considered multiple binding sites and the lowest energy structure was selected. The electronic structure properties were converted into partition functions using standard statistical methods where the potential energy surface of the adsorbates was separated into 1D harmonic oscillator potentials for each of the vibrational modes or adsorbate degrees of freedom (except for weakly bound adsorbates, for which the two lowest vibrational modes were replaced with a 2D gas model), and macroscopic thermodynamic properties, e.g. the enthalpy of formation, entropy, and temperature dependent heat capacity, were derived. These are provided in a NASA polynomial form and added into the RMG database.