This data set contains contains raw data (monomer and dimer energy contributions for the A24 data set; interaction energies for the A24 and S66 data sets; number of basis functions for 53 complexes of the S66 data set) as well as geometries of A24 and S66 complexes including midbond centers (denoted X). The MP2 and CCSD(T) calculations for the A24 and S66 data sets were utilized to explore how midbond functions can be used to generate cost effective counterpoise corrected supramolecular interaction energies of noncovalent complexes. The calculations performed using the A24 data set showed that the primary role of midbond functions is not to approach the complete basis set limit, but rather to ensure a balanced description of the molecules and the interaction region (unrelated to the basis set superposition error). For S66 the need for increasing the number of midbond centers was investigated. Addition of a second midbond center leads to an increase in accuracy, however, the effect is secondary to changing the atom centered basis set. Further, the comparison of calculations using the 3s3p2d1f1g midbond set with using aug-cc-pVDZ and aug-cc-pVTZ as midbond sets showed that the midbond set should not only contain diffuse functions, but also high angular momentum functions in order to be effective. The results for placing midbond centers using two different approaches show that interaction energies are not particularly sensitive to placement as long as the placement is reasonable.

LSDALTON, 2020.0