Based on the evaluation, PBESol and SCAN functionals consistently demonstrated superior performance compared to the other functionals, yielding more accurate results for the TMDC systems. Similarly, optPBE-vdW exhibited superiority among the vdW density functionals, ensuring reliable calculations for systems with vdW interactions. Notably, in the absence of spinorbit coupling (NSOC), the SCAN+rVV10 functional displayed excellent performance, particularly for TMDC systems involving W and Mo elements. Furthermore, for the SOC case, both PBESol and SCAN functionals proved to be reliable choices for accurate calculations in the 1T phase of the TMDC systems. Regarding the 2H phase, the PBE functional yielded satisfactory results for most systems. These findings provide valuable insights into the selection of appropriate XC functionals for accurate calculations in TMDC systems, aiding in the understanding of their properties and potential applications. By utilizing the preferred functionals identified in this study, researchers can enhance the reliability and predictive power of their investigations in the field of TMDC materials.