Fig. 14. (a) Errors in the interaction energies of adsorbate-Cu(HCOO)2 calculated with respect to CCSD(T)/CBS level of theory; (b) the CuBTC supercage with indication of an open metal site (OMS, green), a tetrahedral cage-window site (WIN, yellow) and a tetrahedral cage-centre site (CTR, magenta) as the three main adsorption sites; (c) errors in the interaction energies calculated for CH4 and CO2 at the three main adsorption sites with respect to the DFT/CC reference level of theory. Figure adapted from ref. 253 with permission from the American Chemical Society, copyright 2015.
