jc14269/Dataset-Multilevel-quantum-mechanical-calculations: Dataset-Multilevel-quantum-mechanical-calculations

This release contains a dataset of structures used in multilevel quantum calculations for the methanol to dimethyl ether reaction. This hybrid method combines density functional theory, with dispersion corrections (DFT-D3), for the full periodic system, with second-order Møller-Plesset perturbation theory (MP2) for small clusters representing the reaction site, and coupled cluster with single, double, and perturbative triple substitution (CCSD(T)) for the reacting molecules.