states, but the intensities are not exactly reproduced. We speculate that this is due to the neglect of dynamical effects of the F 5 S-F bond dissociation, which as previously shown , causes the |4t -1 1u , |1t -1 2g and |3e -1 g peaks to reduce in intensity and move to lower emission energy, whereas the |1t -1 2g peak merges with the main peak. The fluorine K-edge X-ray emission spectrum of SF6. The static XE spectrum calculated with the DFT-ROCIS protocol is compared to the experimental XE spectrum from Ekholm et al. . The simulated spectra spectrum is scaled and shifted so that the peak corresponding to the |5t -1 1u and |1t -1 2u states match the maximum intensity intensity peak of the experimental spectrum, despite that the broadening is different.