Double-Hybrid Density Functional Theory within the Cluster-in-Molecule Local Correlation Framework for Large Molecular Systems

)] method as the reference. Statistical analyses based on mean and maximum unsigned errors (MUEs and MaxUEs) show that double-hybrid functionals, especially the XYG3 family, consistently outperform conventional hybrid functionals in terms of overall accuracy. These results demonstrate that CIM-DHDF provides a scalable and reliable route to extending DHDF calculations to molecular systems far beyond the practical limits of canonical implementations.