Further optimization in redundant internal coordinates was carried out using the dispersioncorrection B3LYP functional (B3LYP-D3) and 6-31G(d,p) basis set. The B3LYP-D3 functional can significantly enhance the accuracy of calculated results compared to the standard B3LYP functional, particularly for structural, vibrational, and electronic properties . The calculations were performed using Schrödinger's Jaguar package. Vibrational frequencies were computed from analytic second derivatives and scaled by a factor of 0.96. Single point calculations were performed on the B3LYP-D3 optimized geometries using DLPNO-CCSD(T) and the basis set aug-cc-pVTZ with TightSCF and TightPNO settings.