For consistency, the same level of theory and calculation settings are used for all crystal structure and single molecule energy calculations. All density functional theory (DFT) calculations were performed in the CRYSTAL17 18 software using the POB-TZVP basis set and B3LYP functional in combination with the D3 dispersion correction . To account for the basis set superposition error (BSSE) that arises in finite basis sets, the geometric counterpoise (gCP) correction was implemented in all calculations.