DFT total energies are anchored to a consistent zero energy, typically related to the vacuum level energy. However, the specifics will depend on the DFT code used, the xc functional, the pseudopotentials, and numerical settings. Nonetheless, the enthalpy H(T, p) of a species (gas-phase or adsorbed) can be defined directly from a total DFT energy (E DFT ) by including the zero-point energy (E ZPE ) and a temperature correction δ H finite i (T, p), which is based on the partition functions of the species.