Xe···OCS: Relatively straightforward?

Supporting information archive for the theoretical and experimental investigation of the structure of the Xe···OCS weakly-bound dimer.

Submitted 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 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_v02.zip: an archive with all ab initio calculations used in this study, including CFOUR, Gaussian and Psi4 data
  • structures_v01.zip: an archive of STRFIT input and output files as well as the r0, reSE, and rm(2) structures in XYZ format.