Quantum calculations were carried out in order to investigate the
heterodimers of NF3 with the HSO molecule in the gas phase at the
MP2/aug-cc-pVDZ and MP2/aug-cc-pVTZ//MP2/aug-cc-pVDZ com-
putational levels. Ten minima were located on the potential energy
surface (PES) of the NF3–HSO system. Binding energies corrected
with basis set superposition error are in the range 3.15–7.85 kJ/mol.
The atom in molecules theory was applied to analyze the nature of
intermolecular interactions.