experiment the |F1s -1 2t 1 2g peak could have increased intensity from the higher transitions that we don't capture at TD-DFT or DFT-ROCIS. Also dynamical effects due to the dissociative nature of core-excited states would alter the intensity ratios, along with photoionization effects. Using TD-DFT both CAM-B3LYP and B3LYP predict almost a similar spectra. DFT-ROCIS however predict splittings in the |F1s -1 6, 7t 1 1u states and much lower intensities as compared to the |F1s -1 6a 1 1g peak. The 6,7t 1u unoccupied orbitals, having the same symmetry, are involved in core-excited states that can couple and give splitting of the peaks, which has been discussed earlier by Hudson and coworkers as three peaks, arising from transitions to these t 1u orbitals, while fitting their experimentally observed XA spectrum. It has been also described in ref , that between the |F1s -1 6t 1 1u / |F1s -1 7t 1 1u and the |F1s -1 2t 1 2g peaks, there exists a very low intensity peak arising due to the transition to the 7a 1g orbital, see experimental spectra in FIG. . However we consistently fail to get a peak due to transition to the 7a 1g .