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: <strong>binding_energies.ods</strong>: a table of binding energies for the studied complexes, calculated using the Lennard-Jones model as well as supermolecular approach <strong>isotopologue_data.ods</strong>: a list of tables with experimental rotational constants, centrifugal distortion constants, inertial defetcs, and DFT-based vibrational corrections for each isotopologue of each complex <strong>experimental_v01.zip</strong>: an archive containing all SPFIT / Pickett files for the Xe···OCS complex, as well as all CONVC files for the other complexes <strong>calculations_v02.zip</strong>: an archive with all <em>ab initio<strong> </strong></em>calculations used in this study, including CFOUR, Gaussian and Psi4 data <strong>structures_v01.zip</strong>: an archive of STRFIT input and output files as well as the r₀, r_e^SE, and r_m⁽²⁾ structures in XYZ format.Xe···OCS弱束缚二聚体结构理论与实验研究配套支撑信息归档包（投稿版）。内含：<strong>binding_energies.ods</strong>：本研究各待测复合物的结合能数据表，涵盖采用勒纳德-琼斯（Lennard-Jones）模型与超分子方法计算得到的结果；<strong>isotopologue_data.ods</strong>：各复合物所有同位素异构体的相关数据表集合，包含实验转动常数、离心畸变常数、惯性缺陷，以及基于密度泛函理论（DFT）的振动修正值；<strong>experimental_v01.zip</strong>：包含Xe···OCS复合物全部SPFIT/Pickett文件，以及其余复合物所有CONVC文件的归档包；<strong>calculations_v02.zip</strong>：本研究所用全部<em>ab initio</em>计算结果归档包，内含CFOUR、Gaussian与Psi4的计算数据；<strong>structures_v01.zip</strong>：包含STRFIT输入输出文件，以及XYZ格式的r₀、rₑ^SE与rₘ⁽²⁾结构数据的归档包。