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.
