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. 2015 Jun 18;6(13):2657–2662. doi: 10.1021/acs.jpclett.5b01122

Figure 3.

Figure 3

Jahn–Teller effect and ΔGhyd for CuDum in water. (a) Radial distribution function (red, left y axis) and coordination number (blue, right y axis) for water around CuDum. The free energy contributions dGLJ/dλ (b) and dGelec/dλ (c) as a function of the coupling parameter λ. ΔGLJ and ΔGelec are calculated by summing over the 21 intermediate states ranging from λ = 0 to λ = 1 applying eq S7. The standard deviation for each state is shown by a blue bar (for some cases, it is <0.001 kcal/mol and thus not visible) while the interpolation between the states is shown in red. The experimental values are dCu–Oeq = 1.96 Å, dCu–O = 2.28 Å, and ΔGhyd = −496.16 kcal/mol.