The fit presented here uses 28 parameters to give an overall standard deviation of 7.4 kHz for 372 line frequencies, and results in a much improved value for the sixfold barrier for toluene, V6 = 13.832068(3) cal mol−1.
In the fit presented in the main text and in Figure 10 and Figure 9 figure supplement 2, we accounted for this dependency by taking different values of λ xx for different conditions.
This procedure is illustrated in Fig. 4. At every step k, all the possible fits are computed varying П d-di) and the optimal solution at a step k, is computed as the fit presenting the minimum sum-of-square error (SSE) difference in respect to the OCT A-line.
The intercept of the linear fit presented in Fig. 3c shows a value of 1.05 V vs. SHE which can be considered the starting potential of the oxidation process.
The degree chosen for the polynomial fit presented: 1.
The five size optima (θ i) estimates and their 95% confidence intervals show a considerable overlap with the exception of the optimum for carnivory, what explains the best fit presented by OU.5.
Since the error in EXAFS coordination number determination is 25%, the fit cannot be differentiated from the best fit presented in Table 2.
However, both fits are consistent with the best fit presented in Table 2 and support an axial Ni−C methyl) interaction.
Comparisons with shock captured solutions show that the fitted solution presented here is more accurate.
