A hierarchical cluster model combined with embedded CCSD/MP2 calculations reproduces experimental CO2 heats of adsorption for five M2(dobdc) MOFs to a mean absolute error near 2 kcal/mol.
Each of those anionic moieties includes a hydrogen atom linker, capping the ligand in the position where the corresponding C-C or O-C bond was cleaved
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A Multi-Scale Quantum Framework for Evaluating Metal-Organic Frameworks in Carbon Capture
A hierarchical cluster model combined with embedded CCSD/MP2 calculations reproduces experimental CO2 heats of adsorption for five M2(dobdc) MOFs to a mean absolute error near 2 kcal/mol.