Xe···OCS: Relatively straightforward?

Supporting information archive for the theoretical and experimental investigation of the structure of the Xe···OCS weakly-bound dimer. First revised version. Contains: binding_energies.ods: a table of binding energies for the studied complexes, calculated using the Lennard-Jones model as well as supermolecular approach isotopologue_data.ods: a list of tables with experimental rotational constants, centrifugal distortion constants, inertial defetcs, and DFT-based vibrational corrections for each isotopologue of each complex experimental_v01.zip: an archive containing all SPFIT / Pickett files for the Xe···OCS complex, as well as all CONVC files for the other complexes calculations_v03.zip: an archive with all ab initio calculations used in this study, including CFOUR, Gaussian and Psi4 data structures_v02.zip: an archive of STRFIT input and output files as well as the r0, reSE, and rm(2) structures in XYZ format. Changes from version 1.1: included further calculations judging relativistic effects in interaction energies of Xe and Hg···OCS included a folder with basis sets non-standard for Psi4