Gaussian/DFT Data for Ionic Crystal Cluster Models Related to Contact Melting Description This dataset contains input/output data and derived structural analysis for a series of Gaussian quantum-che
The complex diberyllocene, CpBeBeCp (Cp = cyclopentadienyl anion), has been the subject of numerous chemical investigations over the past five decades, yet has eluded experimental characterization. He
This dataset contains the atomic coordinates in the MOLDRAW format (.mol files) of the B3LYP-D3/A-VTZ* optimized structures of iCOMs adsorbed at the surface of a periodic model of proton-ordered cryst
