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Density functional theory (DFT) calculations have been performed on the gas-phase 2p core-electron binding energies (CEBEs) of Si, P, S, Cl, and Ar in 145 cases using the following procedure: ΔE KS (scalar-ZORA+E xc )/TZP//HF/6-31G(d). ΔE KS is the difference in the total Kohn–Sham energies of the 2p-ionized cation and the neutral parent molecule calculated by DFT using different...
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