Xe···OCS: Relatively straightforward?
2020-01-08T04:53:25Z (GMT) by
Supporting information archive for the theoretical and experimental investigation of the structure of the Xe···OCS weakly-bound dimer.
- 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.
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