The 2H(2)@C-60 minimum structure of C-2 symmetry has been fully characterized at the density-fitting local second-order Moller-Plesset (DF-LMP2) level of theory. Its uncorrected and zero-point energy (ZPE) corrected complexation energies equal 1.9 and 6.2 kcal/mol, respectively, confirming the instability of the complex. This structure exhibits the largest intermolecular host-guest and guest-guest separations among all the complexes studied in this work. The calculated infrared spectrum of 2H(2)@C-60 does not show any frequency shifts for the modes associated with radial or tangential displacements in C-60 (except for one mode), but shows a weak red H-H vibrational frequency shift. (C) 2016 Elsevier B.V. All rights reserved.