Comparison of the selected geometric parameters of the exo-chair and exo-boat isomers are given in Table and Table in Supplementary Materials (SM), together with the transition state (TS) state obtained using the same DFT method. Analysis of the C-C bond lengths in both exo-TCD-chair and exo-TCD-boat isomers reveal some interesting geometric characteristics. In general, the geometric parameters of the three configurations of JP-10 are very similar, except for the related angles and dihedral angles which determine the chair and boat configurations. Specifically, all C-C bond lengths on the side of the exo-TCD isomers (separated by the δv symmetry plane through midpoints of C6-C7 and C1-C2 bonds and C10) are approximately 1.54 Å, consistent with the typical bond length of an isolated ethane C-C bond in the gas phase. This indicates that these side C-C bonds in JP-10 behave similarly to their counterparts in other hydrocarbons, so that a relatively minimal geometric influence on these bonds. However, the C-C bond lengths of the bridge bond C1-C2 and terminal C6-C7