To investigate the specific role of hemibonded configurations in the absorption spectrum of OH(aq), we will ultimately partition the spectrum into separate contributions from hemibonded and non-hemibonded configurations, according to the value of s OH . As a prelude to that analysis, we first examine joint probability distributions of s OH with r O * O and with max n {f 0,n }, meaning the maximum oscillator strength f 0,n that is obtained for any of the |0 → |n transitions in the low-energy part of the TD-DFT spectrum. These joint probability distributions are plotted in Fig. and allow us to choose a cutoff value of s OH for use in the spectral decomposition.