| Summary: | This report deals with the quantum-chemical evaluation of the energetics and thermodynamics of the simultaneous encapsulation of HF and H<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mrow></mrow><mn>2</mn></msub></semantics></math></inline-formula>O by the IPR (isolated pentagon rule) C<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mrow></mrow><mn>70</mn></msub></semantics></math></inline-formula> fullerene cage, yielding <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><msub><mi mathvariant="normal">H</mi><mn>2</mn></msub><mi mathvariant="normal">O</mi><mo>·</mo><mi>HF</mi><mo>@</mo><msub><mi mathvariant="normal">C</mi><mn>70</mn></msub></mrow></semantics></math></inline-formula> species which were synthesized and characterized recently, thus further expanding the family of fullerene endohedrals with non-metallic encapsulates. The structures were optimized at the DFT (density functional theory) M06-2X/6-31++G** level. The encapsulation energetics were further refined by the advanced B2PLYPD/6-31++G** and B2PLYPD/6-311++G** methods. After enhancement of the B2PLYPD/6-311++G** encapsulation energy for the BSSE and steric corrections, the encapsulation energy gain was obtained, as 26 kcal/mol. The equilibrium encapsulation thermodynamics were described using the M06-2X/6-31++G** partition functions. The results correspond to our previous evaluations for the water dimer encapsulation by C<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mrow></mrow><mn>84</mn></msub></semantics></math></inline-formula> cages.
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