Fig. 3
From: Database of ab initio L-edge X-ray absorption near edge structure
Benchmarking results for (a) cluster radius for SCF, and (b) core-hole treatment parameters for FEFF9 L-edge XANES calculations. When benchmarking cluster radius for each chemical system, the cosine similarities are computed with respect to the spectrum that is calculated with a cluster radius of 8 Å. A comparison between L2,3-edge XANES is conducted for all absorbing elements except the heavy 5f elements Ce and Pt. For Ce and Pt, only the L3-edge XANES are compared because of large energy separation between the L2 and L3 peaks. For core-hole treatment, the cosine similarities are calculated between the computed spectra and experimental spectra for all chemical systems listed in Table 2.
