Table 1.

Energy contributions (kcal.Mol⁻¹) in the spontaneous encapsulation of HA-FD-13 inside CNTs (20,20). : Free energy variation of the whole system in the encapsulation process. : Entropy variation of the whole system. : Enthalpy variation of the whole system. : Kinetic energy variation of the system in the encapsulation process. : Multiplication of the volume of the system and pressure change of the whole system, : Potential energy variation of the system, composed of vdW energy change (), Elec energy change (), and bonded-atom energy change ()

–43.91
2,949.62	–2,993.53
	–2,576.543	11.273	–428.26
			–310.5	–198.28	80.52