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Table 4 The predicted energies/wavelengths, dominating orbital excitations with large configuration interaction (CI), and complex assignments

From: Geometry, reactivity descriptors, light harvesting efficiency, molecular radii, diffusion coefficient, and oxidation potential of RE(I)(CO)3Cl(TPA-2, 2′-bipyridine) in DSSC application: DFT/TDDFT study

 

E (eV/nm)

Transition

|CI|

Assignment

Complex

1.5815/784

L + 3 → H

0.6790

3MLCT/3XLCT/3LLCT

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BMC Chemistry

ISSN: 2661-801X

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