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