《Table 2 Various energies of the structures considered》

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《Endohedrally Helium-doped CL-20:A DFT Treatment》

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Note:Energies in B3LYP/6-31++G（d，p）and B3PW91/6-31++G（d，p）（in parenthesis） level of calculations.

Fig.1shows the optimized structures of endohedrally helium-doped CL-20（He@CL-20）and the parent compound CL-20from different angles of view.As seen from the figure，within the constraints of density functional theory at the levels of B3LYP/6-31++G（d，p）and B3PW91/6-31++G（d，p），CL-20holds endohedrally doped helium atom without cleavage of any bonds.However，the direction of dipole moment vector dramatically differs in the doped structure（Fig.1）.Nevertheless the magnitudes of them are comparable（Table 1）.The other properties in the table slightly increases in favor of the doped structure.Note that the same basis set with different functionals have been used for the data presented in Table 1.