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. 2024 Jun 27;63(27):12457–12468. doi: 10.1021/acs.inorgchem.4c01026

Table 3. Experimentally and Computationally Determined (Maximum Point) Photon Energies for the Resonances at the Iron L3 Edgea.

  experimental
 RAS
 CFM
 CTM
  t2g eg t2g eg t2g eg t2g eg
[FeII(btz)2(bpy)]2+   710.64   710.54   710.56   710.70
[FeII(btz)3]2+   711.30   711.67   710.82   711.25
[FeIII(btz)3]3+ 707.52 712.01 707.67 712.20 707.63 711.28 707.50 712.05
[FeIII(phtmeimb)2]1+ 707.32 712.26 707.37 712.12 707.46 711.61 707.21 712.29
[FeIV(phtmeimb)2]2+ 707.95 712.10 708.29 713.28 707.52 711.02 707.72 712.28
a

All values are given in eV.