It is important to study the isomerism of JP-10 to understand the chemistry of JP-10 ignition at the molecule level . To supplement experimental data, computational methods such as density functional theory (DFT) have been increasingly applied to study the molecular structure, size, shape, and charge distribution of JP-10 isomers . For example, exo-TCD has two distinct conformations with Cs (C2v) symmetry, in particular chair and boat configurations, each of which leads to 10 different abstractions (carbon) sites . DFTbased studies have successfully modelled the energy profiles of JP-10 isomers, revealing that the exo-TCD chair isomer is 2.10 kcal/mol and 2.06 kcal/mol more stable than its boat isomer. However, there lack of more detailed information on the isomers and their electronic structures.