A vibrational frequency analysis was conducted at the same level of theory as the geometry optimizations (M06-2X-D3(0)/pcseg-1/SMD(THF)). The optimized geometries characterized as local minima on the potential energy surface have no imaginary (negative) frequencies. G is the sum of electronic and thermal free energies calculated at the M06-2X-D3(0)/pcseg-1 level of theory (T = 195.15 K) and GSP is a thermally corrected single-point energy at the M06-2X-D3(0)/pcseg-2 level of theory. The uncorrected SCF energy at final convergence (M06-2X-D3(0)/pcseg-2) is given in the comment line as E(M062X). All energies are reported in Hartree atomic units (Eh). Atomic coordinates are given in the standard cartesian (.xyz) file format (atom count and comment lines) are included in the Supporting Information.