A theoretical study of the dispersion-bound silane–methane dimer

We studied six conformers of the silane–methane dimer using CCSD(T) with basis sets up to aug-cc-pVQZ. The binding energies of the conformers increase with the number of hydrogen contacts between the monomers. The most stable conformer has an eclipsed, C3v arrangement and is bound by 0.81 kcal/mol. The use of counterpoise corrections and basis set extrapolation schemes separately give unsatisfactory binding energies. However, extrapolation of the counterpoise corrected energies provided binding energies in excellent agreement with counterpoise-corrected CCSD(T)/aug-cc-pVQZ results.