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. 2020 Feb 5;11(10):2796–2809. doi: 10.1039/c9sc06114b

Comparison of the CTM4XAS calculation parameters and results for CeCl62−,64 CeO2,69 and Ce(C8H8)2. See the Experimental for additional details.

CeCl62− CeO2 Ce(C8H8)2
ΔEgs 2.5 eV 2.0 eV −0.1 eV
ΔEfs −1.5 eV −1.8 eV −5.0 eV
T gs = Tfs 0.70 0.70 0.75
3d104f0 75% 70% 49%
3d10L̲4f1 25% 30% 51%
LMCT calc. 3.6 eV 3.2 eV 2.2 eV
LMCT exp. 3.3 eV 3.1 eV 2.1 eV