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A transferable model for adsorption in MOFs with unsaturated metal sites

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Figure

Table 1. DFT Calculations with Dierent GeometryConstraints
Table 4. Dimensions of Adsorbates
Figure 2. Comparison between simulated (lines) and experimental31(symbols) ethylene adsorption in HKUST-1: solid line, periodic DFTmodel; starred line, cluster DFT model; dashed line, standard LJmodel (without CUS interaction).
Figure 4. Simulated (lines) and experimental31 (points) adsorptionisotherms in PCN-16 for (a) methane, (b) ethane, and (c) ethylene.For ethylene, the solid line shows results of the periodic DFT model,and the dashed line is for the standard LJ model (without CUSinteraction).
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