Recent experimental work has aimed to address this gap. High-resolution Fourier-transform infrared (FTIR) and nuclear magnetic resonance (NMR) spectroscopy measurements on exo-TCD became available recently . While these studies provide important experimental data, there is still a need to obtain insight into JP-10's isomers and their chemical environments. The isomerization of JP-10 can play an important role in its ignition chemistry, emphasizing the need to understand these molecular transformations at a detailed level . In addition, it mandates that JP-10 must consist of at least 98.5% of the exo-TCD isomer, according to the U.S. Military Specification MIL-DTL-87107D11 . This stringent requirement underscores the importance of fully characterizing the molecular structure and properties of JP-10, both experimentally and computationally. Studying JP-10 also helps further work on fuel molecules larger than TCD, which is required to establish NASA's recommended methods and reaction schemes . Thus, the primary criteria used for the selection of a recommended method are (1) the overall accuracy for calculating the properties of hydrocarbons, (2) agreement with the experimental value for the exo isomer of TCD, and