Stefan Grimme and colleagues have a thorough review of dispersion-corrected mean-field electronic structure methods, discussing the relative benefits and drawbacks of various approaches for different applications. For our case of MOFs, there are existing systematic studies of CO 2 adsorption in MOFs considering different dispersion corrections . Early work considered physisorption on bare M-MOF74 . More recently, work by Lee, et al. performed a similar study on the chemisorption of diamine-functionalized MOFs .