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In three out of five cases considered in our work, DFT calculations presentedby Xu and Hou in their Comment give the same ground state confirmations. On theother hand, depending on the choice of the exchange-correlation functional, thegeometry optimization within DFT results in different ground stateconfirmations for B@C60 and B60, Table I of the Comment. Therefore, the energybalance between nearest confirmations in these molecular complexes is subtle,and various methods can give different ground state structures. Consequently,the results of our method - the Hartree-Fock (HF) approach with the secondorder M{\o}ller-Plesset perturbation theory (MP2) - should be compared with theDFT results on equal ground, we cannot agree that the DFT method used in theComment is superior to HF-MP2. In the Reply, we also present additional HFcalculations with the 6-31G* basis set (used in the Comment for the geometryoptimization) to show that the polarization functions do not change the groundstate confirmations obtained by us earlier at the HF/6-31G level.

Reply to Comment on "Multiple locations of boron atoms in the exohedral and endohedral C60 fullerene" by J. Xu and G.-L. Hou