Large eddy simulation (LES) and detailed chemical kinetic mechanisms are employed to obtain a high-resolution and accurate prediction of temperature and chemical species mass fraction inside the turbulent diffusion flame of a model burner. Open-source software OpenFOAM® with embedded solver reactingFoam is used to discretize and solve Favre-filtered governing equations consisting of mass, momentum, species, and energy transport equations. Partially-stirred reactor (PaSR) model is used to provide subgrid scale (SGS) closure of turbulence-chemistry interaction (TCI) on mass and energy transport equations. Temperature and species measurement data of combustion case H3 taken from a model burner developed by the German Aerospace Center (DLR) and TU Darmstadt are used to validate simulation results. LES turbulence submodel of dynamic k-equation is employed to provide SGS closure for unresolved eddies through the eddy viscosity model. Detailed chemical kinetic mechanisms used include GRI-Mech 3.0 and Mevel mechanisms. A dynamic load balancing (DLB) technique is implemented to accelerate the parallel calculation of chemical source terms. The prediction accuracy of minor species, including radical OH and pollutant NO, depends on the chemical kinetic mechanism. More elaborated nitrogen reactions in GRI-Mech 3.0 result in better NO prediction than Mevel mechanism. Finally, the potential of applying an optimized numerical setup with the least deviation from experimental measurement is highlighted.