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. 2022 Nov 10;18(12):7001–7023. doi: 10.1021/acs.jctc.2c00574

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© 2022 The Authors. Published by American Chemical Society

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Fit of empirical law for our set of molecules. The fit is done in two steps. In the first step (left), for each of the molecules, we generate δE₀ for τ/τ_max = [1.0, 0.5, 0.1, 0.05, 0.01, 0.005, 0.001] and do a one-parameter fit of . Note that, for larger molecules, ϵ₀ for small values of τ appear to deviate from the quadratic behavior. We attribute this to numerical error and exclude these values from the fits. In the second step (right), we plot a₁ for each molecule and fit a₁ = a(n_q)^b, obtaining the parameters of the empirical law in eq 38: a = 1.51 ± 0.84; b = −4.66 ± 0.27.

Inline graphic — Fit of empirical law for our set of molecules. The fit is done in two steps. In the first step (left), for each of the molecules, we generate δE₀ for τ/τ_max = [1.0, 0.5, 0.1, 0.05, 0.01, 0.005, 0.001] and do a one-parameter fit of . Note that, for larger molecules, ϵ₀ for small values of τ appear to deviate from the quadratic behavior. We attribute this to numerical error and exclude these values from the fits. In the second step (right), we plot a₁ for each molecule and fit a₁ = a(n_q)^b, obtaining the parameters of the empirical law in eq 38: a = 1.51 ± 0.84; b = −4.66 ± 0.27.