Abstract

The dataset contains experimental fits and numerical simulations data of furan-water complex. In particular, data from experimental fits, obtained using SPFIT/SPCAT from the rotational spectra of the various isotopologues of the molecular complex, are included. Additionally, ab initio instanton theory calculations are reported to numerically reproduce the experimental results. The furan-water complex exhibits a rotational spectrum with an intriguing and counterintuitive tunneling phenomenon. The level spacing varies with isotopic substitution, showing an inverse H/D isotope effects.