Abstract

The dataset contains experimental fits for various benzene-water clusters. Specifically, it includes data from experimental fits of (benzene)₂-(water)₁, (benzene)₂-(water)₂, (benzene)₃-(water)₁, and (benzene)₃-(water)₂ clusters, derived using the SPFIT/SPCAT programs from rotational spectra measured in the 2–8 GHz range. For some clusters, isotopologues of the molecular complexes—either in natural abundance or under isotopic enrichment conditions—are also included. The benzene-water clusters exhibit intriguing structural features, as they represent prototypical aggregations of benzene in the presence of water molecules.