Quantifying similarity for spectra with a large number of overlapping transitions: Examples from soft X-ray spectroscopy

Soft X-ray signatures of cationic manganese–oxo systems, including a high-spin manganese(v) complex

“…The similarity between experimental and simulated spectra has been evaluated using the weighted cross-correlation function with a width of 1.75 eV. 104,105 For oxygen K edges, similarity has been evaluated over the 525-535 eV range, while similarity for manganese spectra have been evaluated over the L 3 edge (538-548 eV). Simulations do not accurately calculate the absolute edge position, mainly due to limitations in the basis set.…”

The electronic structure and deexcitation pathways of an isolated metalloporphyrin ion resolved by metal L-edge spectroscopy

“…The similarity between the calculated XAS spectra and the experimental spectrum were analysed through a weighted cross-correlation function. 67 The similarity scores can be found in Table ESI-3. †…”

Sensitivity of Kβ mainline X-ray emission to structural dynamics in iron photosensitizer

“…71 The effects of method choices on RAS X-ray simulations have been tested previously, and the effect of basis set size on spectral shape is limited. [72][73][74] RAS modeling was performed in gas phase. PCM solvent effects on RAS X-ray spectra are small as long as the ground electronic state remains the same, 74,75 in line with the above-mentioned 1-DFT results.…”