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. 2022 Jul 7;13(32):9147–9158. doi: 10.1039/d2sc02358j

Fig. 3. The shape of the deformation density of Δρ(1), which is associated with ΔEorb(1) in kcal mol−1 calculated at the BP86(D3BJ)/TZ2P level; relativistic effects were considered with ZORA. It presents mainly the donation of electron density from the M–M σ-bond to the empty 5s orbital of Ag+. The eigenvalue ν1 gives the value of the charge migration. The direction of the charge flow is from red to blue. Colour code: carbon – grey, oxygen – red, ruthenium – turquoise.

Fig. 3