fix Fig. 12

TODO.md

@@ -14,7 +14,7 @@
 - [x] Fig. S7: not $E^f$
 - [x] Title of the SI
 - [ ] Check NC → N-C+, etc.
-- [ ] xx in Fig. 12?
+- [x] xx in Fig. 12?
 - [ ] Use correct hammet parameters
 - [ ] Figs. S3 & S4
 - [x] Entropy in cplx

analyses/plot_cplx_Gx1.py

@@ -82,21 +82,21 @@ def make_table(f, data: pandas.DataFrame, solvent: str):
 
 ax1.legend(ncols=5)
 ax1.set_xlim(0.5,61.5)
-ax1.text(5, 60, "N$^+$A$^-$", fontsize=18)
+ax1.text(5, -40, "N$^+$A$^-$", fontsize=18)
 
 plot_Gx1(ax2, subdata_wa, 'rad', 'Family.AMO', 'tab:pink')
 plot_Gx1(ax2, subdata_wa, 'rad', 'Family.P6O', 'tab:blue')
 plot_Gx1(ax2, subdata_wa, 'rad', 'Family.P5O', 'black')
 plot_Gx1(ax2, subdata_wa, 'rad', 'Family.IIO', 'tab:green')
 plot_Gx1(ax2, subdata_wa, 'rad', 'Family.APO', 'tab:red')
-ax2.text(5, 60, "N$^\\bullet$C$^+$", fontsize=18)
+ax2.text(5, -40, "N$^\\bullet$C$^+$", fontsize=18)
 
 plot_Gx1(ax3, subdata_wa, 'red', 'Family.AMO', 'tab:pink')
 plot_Gx1(ax3, subdata_wa, 'red', 'Family.P6O', 'tab:blue')
 plot_Gx1(ax3, subdata_wa, 'red', 'Family.P5O', 'black')
 plot_Gx1(ax3, subdata_wa, 'red', 'Family.IIO', 'tab:green')
 plot_Gx1(ax3, subdata_wa, 'red', 'Family.APO', 'tab:red')
-ax3.text(5, 60, "N$^-$C$^+$", fontsize=18)
+ax3.text(5, -40, "N$^-$C$^+$", fontsize=18)
 
 [ax.set_ylabel('Thermochemical contribution (kJ mol$^{-1}$)') for ax in [ax1, ax2, ax3]]
 [ax.xaxis.set_minor_locator(MultipleLocator(2)) for ax in [ax1, ax2, ax3]]

analyses/pot_exp_acetonitrile.pos

@@ -1,20 +1,20 @@
 ,label,x,y
-0,2,0.4663101266619584,0.8357267096992606
-1,3,0.6084555387852632,0.9386733692066789
-2,4,0.5199938685189629,1.0779033662424182
-3,6,0.5911628619980221,0.8905475324035602
-4,12,0.7690399212038179,1.0274210462142426
-5,15,0.6926786265343476,0.967588536669288
-6,58,0.6742445746315999,1.0750194511312918
-7,59,0.6296290049635557,1.1201146297970068
-8,23,0.7307176738071747,1.0482013370520902
-9,24,0.7293125659760725,1.0758314406220157
-10,25,0.6278334930236895,0.9809249019985121
-11,26,0.662320205889347,1.043588992720294
-12,27,0.718516609942202,1.0118854846883651
-13,33,0.7621976556546368,1.136168983855862
-14,60,0.7247157288568086,1.1083889316397038
-15,36,0.632806151936669,1.0138185433167624
-16,51,0.5938455635370463,1.0876208875150226
-17,54,0.8288033809337171,1.098856555474357
-18,55,0.8569689613619252,1.1894641598736704
+0,2,0.46244979183587126,0.8645628844942465
+1,3,0.6067508791749598,0.9386538558005968
+2,4,0.538321417000954,1.050519706102667
+3,12,0.7689036545848938,1.0278676327236502
+4,61,0.5836176196590358,0.996730400876913
+5,15,0.6908366422567527,0.9655686584804799
+6,58,0.6734530692605994,1.07587315646993
+7,59,0.6258915183540229,1.1221757534544807
+8,23,0.7302753366484444,1.0483643131320517
+9,24,0.7281187951346759,1.075821198338063
+10,25,0.6330863161483855,0.9781820489540666
+11,26,0.6642149300085921,1.0443657016725407
+12,27,0.718749270545957,1.0118346769161428
+13,33,0.751195981029042,1.1382819743160728
+14,60,0.7251311295283378,1.1081671856893338
+15,36,0.633710035766247,1.0161325886653187
+16,51,0.5837907365163023,1.0877236833087587
+17,54,0.8103193464178167,1.0818712506125887
+18,55,0.8688164891531531,1.1600233734626872

analyses/pot_exp_water.pos

@@ -1,13 +1,13 @@
 ,label,x,y
-0,2,0.8146283846602969,0.7418313709025305
-1,3,0.8926787768327565,0.7963689707708904
-2,4,0.8350603308326259,0.8165332842429055
-3,6,0.9099875418205107,0.8269506107416862
-4,11,0.9863625664970901,0.8954342253828291
-5,12,1.0222334063409073,0.9110111613869104
-6,13,0.8505768350028303,0.7867664597527622
-7,15,0.9618806425102788,0.8667523823075493
-8,18,0.8661494666785456,0.8240118684187091
-9,56,0.9032941670606478,0.8765849750428748
-10,57,0.7810261190340981,0.8614382456309775
-11,58,1.0312274299374853,0.9493179169925247
+0,2,0.8139173213920954,0.7358194728724273
+1,3,0.8942287453953973,0.7973857170544102
+2,4,0.8353899293651599,0.81871174387464
+3,6,0.9088790706409773,0.8295641148550836
+4,11,0.988457616214397,0.8987912096238201
+5,12,1.0218903079701787,0.9108093903559635
+6,13,0.8514557158733712,0.786455028978126
+7,15,0.9637507089959046,0.8633211731568923
+8,18,0.8668627983840612,0.8240341266387005
+9,56,0.9047632529758263,0.8759805694358543
+10,57,0.7799344407917307,0.8606300029546157
+11,58,1.0329299857067227,0.954498448009688

nitroxides.tex

@@ -504,11 +504,11 @@ \subsection{Impact of the electrolytes} \label{sec:elect}
 		\hline
 		& $pK_{01}$ & $pK_{11}$ & $pK_{21}$ \\
 		\hline
-		Family.AMO & 4.13 & 3.37 & 3.88  \\
-		Family.P6O & 3.29 $\pm$ 0.67 & 4.27 $\pm$ 0.73 & 6.24 $\pm$ 1.36 \\
-		Family.P5O & 4.38 $\pm$ 1.83 & 4.17 $\pm$ 1.84 & 2.52 $\pm$ 1.85 \\
-		Family.IIO & 3.24 $\pm$ 0.54 & 3.36 $\pm$ 0.40 & 1.94 $\pm$ 0.81 \\
-		Family.APO & 3.22 $\pm$ 0.39 & 3.98 $\pm$ 1.83 & 1.13 $\pm$ 1.18 \\
+		AMO & 4.13 & 3.37 & 3.88  \\
+	P6O & 3.21 $\pm$ 0.69 & 4.27 $\pm$ 0.73 & 6.24 $\pm$ 1.36 \\
+	P5O & 4.37 $\pm$ 1.82 & 4.32 $\pm$ 1.77 & 2.37 $\pm$ 1.88 \\
+	IIO & 3.24 $\pm$ 0.54 & 3.36 $\pm$ 0.38 & 1.84 $\pm$ 0.71 \\
+	APO & 3.19 $\pm$ 0.40 & 3.49 $\pm$ 0.98 & 1.13 $\pm$ 1.18 \\
 		\hline
 	\end{tblr}
 	\caption{Mean value of the cologarithm ($pK = -\log_{10}K$) of the complexation equilibrium constants for each family (reported as mean $\pm$ standard deviation), as computed at the $\omega$B97X-D/6-311+G(d) level in water using SMD and $[X]=\SI{1}{\mole\per\liter}$.}
@@ -530,7 +530,7 @@ \subsection{Impact of the electrolytes} \label{sec:elect}
 \clearpage
 \subsection{Comparison to experiment} \label{sec:exp}
 
-A comparison between theoretical (including all corrections discussed above) and experimental oxidation potentials is shown in Fig.~\ref{fig:expvstheo}. Excluding compounds bearing an \ce{NH2} group (so,  \textbf{57} in water, and \textbf{4}, \textbf{51}, and \textbf{59} in acetontrile) results in an excellent linear correlation ($R^2 > 0.9$). Note that the computed potentials for compounds with \ce{NH2} are higher (by more than $\SI{0.1}{\volt}$) than the fit line, suggesting that the amine group might be protonated under the experimental measurement conditions. This is indeed consistent with other cases (\textit{e.g.}, \textbf{25} vs \textbf{35}) discussed in Section \ref{sec:sar}. 
+A comparison between theoretical (including all corrections discussed above) and experimental oxidation potentials is shown in Fig.~\ref{fig:expvstheo}. Excluding compounds bearing an \ce{NH2} group (so,  \textbf{57} in water, and \textbf{4}, \textbf{51}, and \textbf{59} in acetontrile) results in an excellent linear correlation ($R^2 \sim 0.9$). Note that the computed potentials for compounds with \ce{NH2} are higher (by more than $\SI{0.1}{\volt}$) than the fit line, suggesting that the amine group might be protonated under the experimental measurement conditions. This is indeed consistent with other cases (\textit{e.g.}, \textbf{25} vs \textbf{35}) discussed in Section \ref{sec:sar}. 
 
 The remaining results indicate that the method used in this paper tends to overestimate the oxidation potentials in water and systematically underestimate them in acetonitrile, with a large mean average error (MAE). This suggests that the value for $E^0_{abs}(\text{SHE})$ might not be appropriate in this solvent. The impact of the different corrections (see Fig.~S7) is to decrease the potential, mainly due to the DH correction (given the value of the complexation equilibrium constants for the oxidation reaction, see Table \ref{tab:Kx1}), as seen in Fig.~\ref{fig:DH}. While this improves the slope and MAE in water, the opposite effect is observed in acetonitrile.
 

nitroxides_SI.tex

@@ -277,66 +277,66 @@
 \cline{2-5} \cline{7-10}
 & $d_f$ &  $\Delta{G}_{cplx,f}^\star$ &  $d_b$ &  $\Delta{G}_{cplx,b}^\star$ &&  $d_f$ &  $\Delta{G}_{cplx,f}^\star$ & $d_b$ &  $\Delta{G}_{cplx,b}^\star$\\
 \hline
-2 & 4.04 & 20.8 & 4.13 & 17.6 &  & 4.13 & 46.9 & 4.38 & 45.9\\
-3 & 4.06 & 20.8 & 4.07 & 18.2 &  & 3.83 & 46.1 & 4.06 & 45.8\\
-4 & 4.05 & 18.4 & 4.70 & 14.5 &  & 3.92 & 46.2 & 4.15 & 41.4\\
-5 & 4.06 & 15.0 & 4.06 & 16.5 &  & 3.77 & 44.8 & 4.26 & 37.1\\
-6 & 4.49 & 20.9 & 4.87 & 13.9 &  & 3.91 & 45.9 & 4.16 & 44.4\\
-7 & 4.40 & 20.5 & 4.77 & 18.7 &  & --- & --- & 3.87 & 39.9\\
-8 & 4.00 & 22.0 & 5.75 & 18.6 &  & 4.07 & 55.1 & 4.71 & 49.1\\
-9 & 4.04 & 23.4 & 4.87 & 22.7 &  & 4.33 & 58.1 & 3.74 & 55.1\\
-10 & 4.10 & 25.7 & 5.92 & 17.7 &  & 4.54 & 47.3 & 4.09 & 47.5\\
-11 & --- & --- & 4.87 & 6.7 &  & 3.81 & 44.1 & 4.07 & 40.0\\
-12 & --- & --- & 4.01 & 12.0 &  & 3.83 & 41.7 & 4.43 & 34.9\\
-13 & 3.84 & 21.6 & 5.27 & 20.6 &  & 4.26 & 22.0 & 6.50 & 24.0\\
-14 & 4.25 & 19.0 & 5.40 & 19.4 &  & 4.10 & 24.4 & 7.08 & 25.2\\
-15 & 4.07 & 26.6 & --- & --- &  & 3.89 & 21.1 & 7.13 & 34.8\\
-16 & 4.07 & 25.1 & 4.20 & 24.3 &  & 4.88 & 37.7 & 6.73 & 26.0\\
-17 & 4.06 & 16.9 & 5.67 & 22.7 &  & 4.66 & 25.6 & --- & ---\\
-18 & 4.07 & 21.3 & --- & --- &  & 4.87 & 32.1 & 7.52 & 34.7\\
-19 & 4.45 & 35.9 & --- & --- &  & 3.70 & 28.5 & 5.83 & 24.3\\
-20 & 4.18 & 54.5 & 4.63 & 57.4 &  & 3.90 & 32.9 & --- & ---\\
-21 & 4.38 & 24.8 & 5.14 & 13.9 &  & 4.12 & 21.2 & --- & ---\\
-22 & 4.00 & 20.0 & 5.51 & 20.4 &  & 3.99 & 22.8 & 6.80 & 25.9\\
-23 & 4.21 & 18.7 & 5.01 & 20.5 &  & 4.85 & 24.7 & 6.27 & 15.5\\
-24 & 4.19 & 20.3 & 5.51 & 18.9 &  & 4.20 & 25.5 & 6.62 & 13.8\\
-25 & 4.12 & 19.5 & 5.55 & 19.0 &  & 4.96 & 26.2 & 6.51 & 15.1\\
-26 & 4.11 & 24.9 & 5.57 & 22.7 &  & 4.84 & 26.6 & 6.37 & 15.5\\
-27 & 4.17 & 21.1 & 5.47 & 17.2 &  &  &  & 4.91 & 25.1\\
-28 & 4.56 & 15.4 & 5.99 & 15.2 &  & 4.16 & 24.5 & 6.94 & 12.4\\
-29 & 4.26 & 20.5 & 4.77 & 16.8 &  & 3.87 & 27.5 & 6.43 & 16.3\\
-30 & 4.07 & 18.4 & 4.62 & 11.5 &  & 3.87 & 26.4 & 6.40 & 13.6\\
-31 & 4.41 & 20.6 & 4.69 & 18.9 &  & 3.93 & 25.8 & 6.68 & 13.8\\
-32 & 4.03 & 26.8 & 5.10 & 19.7 &  & 3.86 & 27.9 & 6.46 & 12.1\\
-33 & 4.01 & 22.1 & 4.73 & 16.9 &  & --- & --- & 6.16 & 24.5\\
-34 & 4.10 & 17.1 & 5.45 & 16.9 &  & --- & --- & 4.94 & 26.2\\
-35 & 4.10 & 16.6 & 5.82 & 10.4 &  & 4.79 & 32.2 & 6.32 & 17.7\\
-36 & 3.93 & 20.3 & 4.07 & 16.4 &  & 4.55 & 21.5 & 5.65 & 11.9\\
-37 & 4.15 & 19.5 & 4.05 & 17.5 &  & 3.83 & 24.5 & 5.65 & 9.0\\
-38 & 4.30 & 16.6 & 4.04 & 16.0 &  & 3.81 & 21.0 & 6.11 & 5.3\\
-39 & 4.21 & 18.2 & 4.06 & 14.5 &  & 3.82 & 24.8 & --- & ---\\
-40 & 4.92 & 15.9 & --- & --- &  & 4.46 & 23.3 & --- & ---\\
-41 & 4.09 & 19.7 & 4.05 & 18.4 &  & 4.90 & 25.3 & 6.09 & 10.8\\
-42 & 4.24 & 22.5 & 3.76 & 23.6 &  & 4.27 & 21.2 & 5.31 & 1.8\\
-43 & 4.16 & 18.6 & 4.03 & 16.3 &  & 4.86 & 19.7 & 5.19 & 13.7\\
-44 & 4.24 & 20.9 & --- & --- &  & 4.31 & 27.0 & 6.66 & 14.2\\
-45 & 4.04 & 18.3 & 3.76 & 17.5 &  & 3.77 & 30.7 & 5.46 & 14.3\\
-46 & 4.06 & 20.3 & 5.31 & 14.5 &  & 3.84 & 28.7 & 5.83 & 6.9\\
-47 & 4.26 & 23.4 & 4.05 & 15.0 &  & 4.20 & 22.7 & 5.94 & 12.2\\
-48 & 4.28 & 35.7 & 5.38 & 19.4 &  & 5.09 & 34.6 & 6.38 & 22.3\\
-49 & 4.27 & 17.7 & 4.16 & 18.1 &  & 4.80 & 28.7 & 6.29 & 4.9\\
-50 & 4.27 & 18.2 & 4.06 & 17.8 &  & 3.77 & 25.0 & --- & ---\\
-51 & 3.89 & 21.6 & 4.15 & 15.8 &  & 4.78 & 25.5 & 6.01 & 12.5\\
-52 & 3.94 & 19.6 & 3.99 & 13.8 &  & 4.78 & 24.7 & 5.13 & 10.4\\
-53 & 4.25 & 15.7 & 4.09 & 13.7 &  & 3.77 & 27.2 & 5.90 & 14.6\\
-54 & 3.92 & 17.8 & 4.03 & 16.4 &  & 4.79 & 26.5 & 5.82 & 6.2\\
-55 & 4.11 & 17.5 & --- & --- &  & 4.79 & 20.6 & 6.14 & 5.3\\
-56 & 4.07 & 16.2 & 4.30 & 18.1 &  & --- & --- & 4.81 & -6.2\\
-57 & 4.07 & 18.4 & 5.67 & 20.6 &  & 3.89 & 11.5 & 7.13 & 10.9\\
-58 & 4.01 & 21.2 & 4.69 & 17.9 &  & 3.88 & 4.6 & 4.88 & 6.2\\
-59 & 4.05 & 20.4 & 5.05 & 19.2 &  & 3.82 & 23.7 & 4.98 & 23.7\\
-60 & 4.08 & 19.9 & 5.20 & 15.4 &  & 4.58 & 28.4 & 6.35 & 17.3\\
-61 & 3.98 & 24.5 & 4.05 & 20.6 &  & --- & --- & 3.93 & 36.9\\
+2 & 4.041 & 20.8 & 4.127 & 17.6 &  & 4.133 & 39.6 & 4.376 & 38.7 \\
+3 & 4.056 & 20.8 & 4.068 & 18.2 &  & 3.832 & 38.8 & 4.064 & 38.5 \\
+4 & 4.046 & 18.4 & 4.699 & 14.5 &  & 3.915 & 38.9 & 4.146 & 34.1 \\
+5 & 4.059 & 15.0 & 4.056 & 16.5 &  & 3.766 & 37.5 & 4.262 & 29.8 \\
+6 & 4.491 & 20.9 & 4.870 & 13.9 &  & 3.913 & 38.6 & 4.159 & 37.1 \\
+7 & 4.396 & 20.5 & 4.771 & 18.7 &  & --- & --- & 3.867 & 32.6 \\
+8 & 4.000 & 22.0 & 5.749 & 18.6 &  & 4.072 & 47.9 & 4.706 & 41.8 \\
+9 & 4.037 & 23.4 & 4.869 & 22.7 &  & 4.330 & 50.8 & 3.737 & 47.8 \\
+10 & 4.103 & 25.7 & 5.920 & 17.7 &  & 4.535 & 40.0 & 4.087 & 40.2 \\
+11 & --- & --- & 4.865 & 6.7 &  & 3.805 & 36.8 & 4.070 & 32.7 \\
+12 & --- & --- & 3.999 & 13.0 &  & 3.830 & 34.4 & 4.433 & 27.6 \\
+13 & 3.836 & 21.6 & 5.269 & 20.6 &  & 4.261 & 14.7 & 6.505 & 16.7 \\
+14 & 4.250 & 19.0 & 5.401 & 19.4 &  & 4.097 & 17.1 & 7.081 & 17.9 \\
+15 & 4.069 & 26.6 & --- & --- &  & 3.894 & 13.8 & 7.129 & 27.5 \\
+16 & 4.203 & 24.3 & --- & --- &  & 4.876 & 30.4 & 6.732 & 18.7 \\
+17 & 4.064 & 16.9 & 5.672 & 22.7 &  & 4.657 & 18.3 & 7.120 & 8.6 \\
+18 & 4.072 & 21.3 & --- & --- &  & 4.865 & 24.8 & 7.515 & 27.4 \\
+19 & 4.450 & 35.9 & 5.626 & 35.1 &  & 3.697 & 21.2 & 5.827 & 17.0 \\
+20 & 4.182 & 54.5 & --- & --- &  & 3.898 & 25.6 & --- & --- \\
+21 & 4.142 & 18.1 & 5.137 & 13.9 &  & 4.120 & 13.9 & --- & --- \\
+22 & 4.001 & 20.0 & 5.511 & 20.4 &  & 3.992 & 15.5 & 6.799 & 18.6 \\
+23 & 4.207 & 18.7 & 5.009 & 20.5 &  & 4.851 & 17.4 & 6.265 & 8.2 \\
+24 & 4.188 & 20.3 & 5.511 & 18.9 &  & 4.201 & 18.2 & 6.616 & 6.5 \\
+25 & 4.123 & 19.5 & 5.547 & 19.0 &  & 4.963 & 18.9 & 6.507 & 7.9 \\
+26 & 4.115 & 24.9 & 5.574 & 22.7 &  & 4.842 & 19.3 & 6.372 & 8.2 \\
+27 & 4.168 & 21.1 & 5.467 & 17.2 &  & 4.793 & 19.0 & 6.314 & 9.6 \\
+28 & 4.559 & 15.4 & 5.988 & 15.2 &  & 4.165 & 17.2 & 6.940 & 5.1 \\
+29 & 4.257 & 20.5 & 4.770 & 16.8 &  & 3.867 & 20.2 & 6.431 & 9.1 \\
+30 & 4.067 & 18.4 & 4.621 & 11.5 &  & 3.871 & 19.1 & 6.405 & 6.3 \\
+31 & 4.408 & 20.6 & 4.690 & 18.9 &  & 3.931 & 18.5 & 6.684 & 6.5 \\
+32 & 4.030 & 26.8 & 5.098 & 19.7 &  & 3.860 & 20.6 & 6.460 & 4.8 \\
+33 & 4.009 & 22.1 & 4.733 & 16.9 &  & --- & --- & 6.164 & 17.2 \\
+34 & 4.103 & 17.1 & 5.453 & 16.9 &  & --- & --- & 4.937 & 19.0 \\
+35 & 4.113 & 21.0 & 5.817 & 10.4 &  & 4.793 & 24.9 & 6.323 & 10.4 \\
+36 & 3.931 & 20.3 & 4.074 & 16.4 &  & 4.547 & 14.2 & 5.653 & 4.7 \\
+37 & 4.154 & 19.5 & 4.053 & 17.2 &  & 3.830 & 17.2 & 5.649 & 1.7 \\
+38 & 4.297 & 16.6 & 4.036 & 16.0 &  & 3.810 & 13.7 & 6.112 & -2.0 \\
+39 & 4.213 & 18.2 & 4.063 & 14.5 &  & 3.823 & 17.5 & --- & --- \\
+40 & 4.919 & 15.9 & 5.217 & 12.0 &  & 4.456 & 16.0 & --- & --- \\
+41 & 4.086 & 19.7 & 4.051 & 18.4 &  & --- & --- & 6.093 & 3.5 \\
+42 & 4.239 & 22.5 & --- & --- &  & 4.273 & 13.9 & 5.308 & -5.5 \\
+43 & 4.160 & 18.6 & 4.030 & 16.3 &  & 4.855 & 12.5 & 5.188 & 6.4 \\
+44 & 4.237 & 20.9 & 4.103 & 16.2 &  & 4.306 & 19.8 & 6.661 & 6.9 \\
+45 & 4.039 & 18.3 & 3.764 & 17.5 &  & 3.773 & 23.4 & 5.456 & 7.0 \\
+46 & 4.055 & 20.3 & 5.307 & 14.5 &  & 3.845 & 21.4 & 5.830 & -0.4 \\
+47 & 4.265 & 23.4 & 4.047 & 15.0 &  & 4.196 & 15.4 & 5.937 & 4.9 \\
+48 & 4.275 & 35.7 & 5.385 & 19.4 &  &  &  & 6.384 & 15.0 \\
+49 & 4.271 & 17.7 & 4.158 & 18.1 &  & 4.798 & 21.4 & 6.293 & -2.4 \\
+50 & 4.271 & 18.2 & 4.056 & 17.8 &  & 3.766 & 17.7 &  &  \\
+51 & 3.892 & 21.6 & 4.148 & 15.8 &  & 4.781 & 18.2 & 6.006 & 5.2 \\
+52 & 3.942 & 19.6 & --- & --- &  & 4.783 & 17.4 & 5.130 & 3.1 \\
+53 & 4.252 & 15.7 & 4.088 & 13.7 &  & 3.770 & 19.9 & 5.896 & 7.3 \\
+54 & 3.917 & 17.8 & 4.033 & 16.4 &  & 4.794 & 19.2 & 5.822 & -1.1 \\
+55 & 4.111 & 17.5 & --- & --- &  & 4.787 & 13.4 & 6.135 & -2.0 \\
+56 & 4.070 & 16.2 & --- & --- &  & 4.749 & -14.7 & 5.546 & -8.9 \\
+57 & 4.068 & 18.4 & 5.669 & 20.6 &  & 3.895 & 4.2 & 7.126 & 3.6 \\
+58 & 4.011 & 21.2 & 4.686 & 17.9 &  & 3.880 & -2.7 & 4.884 & -1.1 \\
+59 & 4.051 & 20.4 & 5.054 & 19.2 &  & 3.820 & 16.4 & 4.984 & 16.4 \\
+60 & 4.081 & 19.9 & 5.199 & 15.4 &  & 4.580 & 21.1 & 6.352 & 10.0 \\
+61 & 3.979 & 24.5 & 4.053 & 20.6 &  & --- & --- & 3.928 & 29.6 \\
 \hline
 \end{longtblr}
 
@@ -347,26 +347,26 @@
 \cline{2-5} \cline{7-10}
 & $d_f$ &  $\Delta{G}_{cplx,f}^\star$ &  $d_b$ &  $\Delta{G}_{cplx,b}^\star$ &&  $d_f$ &  $\Delta{G}_{cplx,f}^\star$ & $d_b$ &  $\Delta{G}_{cplx,b}^\star$\\
 \hline
-2 & 3.86 & 20.3 & 4.08 & 16.3 &  & 3.31 & 19.6 & --- & --- \\
-3 & 3.87 & 18.9 & 4.08 & 17.7 &  & 3.24 & 18.9 & 3.26 & 23.0 \\
-4 & 3.84 & 18.7 & 4.07 & 14.4 &  & 3.31 & 19.3 & 3.26 & 24.5 \\
-6 & 3.88 & 17.7 & 4.23 & 14.3 &  & 3.32 & 17.4 & 3.26 & 23.9 \\
-12 & --- & --- & --- & --- &  & 3.35 & 5.6 & --- & --- \\
-15 & 4.15 & 26.1 & --- & --- &  & 3.36 & 0.9 & 6.29 & 27.2 \\
-23 & 4.24 & 20.6 & 5.02 & 20.6 &  & 3.36 & -1.4 & 5.86 & 17.5 \\
-24 & 4.09 & 18.7 & 5.57 & 19.8 &  & 3.27 & 7.3 & --- & --- \\
-25 & 4.23 & 18.9 & 4.13 & 18.7 &  & 3.26 & 8.1 & 6.40 & 17.8 \\
-26 & 4.13 & 21.4 & 5.55 & 21.4 &  & 3.27 & 8.9 & 6.42 & 21.0 \\
-27 & 4.21 & 19.8 & 5.37 & 17.8 &  & 3.26 & 7.7 & 6.50 & 19.8 \\
-33 & 4.08 & 25.0 & 5.07 & 22.6 &  & 3.27 & 5.7 & 3.32 & 30.9 \\
-36 & 4.26 & 19.5 & 4.05 & 16.5 &  & 3.33 & 3.2 & 5.63 & 13.8 \\
-51 & 3.94 & 20.8 & --- & --- &  & 3.33 & 2.2 & 5.68 & 8.0 \\
-54 & 4.24 & 11.5 & 4.03 & 9.3 &  & 3.34 & 5.5 & 5.62 & 10.3 \\
-55 & 4.16 & 14.1 & --- & --- &  & 3.34 & 4.8 & 6.12 & 12.4 \\
-58 & 4.19 & 18.8 & 4.89 & 17.0 &  & 3.26 & -14.1 & 4.05 & 20.8 \\
-59 & 4.93 & 23.8 & 5.10 & 17.6 &  & 3.36 & 2.5 & --- & --- \\
-60 & 4.12 & 19.8 & 5.34 & 20.4 &  & 3.27 & 7.5 & 6.43 & 21.9 \\
-61 & --- & --- & 4.06 & 17.0 &  & --- & --- & 3.26 & 20.6 \\
+2 & 3.861 & 20.3 & 4.083 & 16.3 &  & 3.310 & 11.9 & 3.234 & 17.6 \\
+3 & 3.870 & 18.9 & 4.078 & 17.7 &  & --- & --- & 3.245 & 11.2 \\
+4 & 3.840 & 18.7 & 4.071 & 14.4 &  & 3.313 & 11.6 & 3.260 & 16.8 \\
+6 & 3.880 & 17.7 & 4.233 & 14.3 &  & 3.316 & 9.7 & 3.261 & 16.2 \\
+12 & --- & --- & 4.011 & 10.7 &  & 3.349 & -2.1 & 3.246 & 3.9 \\
+15 & 4.146 & 26.1 & --- & --- &  & 3.358 & -6.8 & 6.286 & 19.4 \\
+23 & 4.235 & 20.6 & 5.020 & 20.6 &  & 3.360 & -9.1 & 5.857 & 9.8 \\
+24 & 4.093 & 18.7 & 5.566 & 19.8 &  & 3.273 & -0.4 & 6.361 & 10.7 \\
+25 & 4.135 & 18.7 & 5.531 & 21.3 &  & 3.263 & 0.4 & 6.493 & 15.1 \\
+26 & 4.125 & 21.4 & 5.549 & 21.4 &  & 3.271 & 1.2 & 6.421 & 13.3 \\
+27 & 4.211 & 19.8 & 5.375 & 17.8 &  & 3.265 & 0.0 & 6.495 & 12.1 \\
+33 & 4.080 & 25.0 & 5.072 & 22.6 &  & 3.278 & -0.1 & 3.321 & 23.2 \\
+36 & 4.259 & 19.5 & 4.049 & 16.5 &  & 3.331 & -4.5 & 5.632 & 6.1 \\
+51 & 3.942 & 20.8 & 4.128 & 16.7 &  & 3.333 & -5.5 & 5.680 & 0.3 \\
+54 & 4.240 & 11.5 & 4.027 & 9.3 &  & 3.337 & -2.2 & 5.624 & 2.6 \\
+55 & 4.158 & 14.1 & 4.004 & 13.0 &  & 3.341 & -2.9 & 6.121 & 4.7 \\
+58 & 4.187 & 18.8 & 4.885 & 17.0 &  & 3.259 & -21.8 & 4.046 & 13.1 \\
+59 & 4.925 & 23.8 & 5.096 & 17.6 &  & 3.361 & -5.2 & --- & --- \\
+60 & 4.119 & 19.8 & 5.344 & 20.4 &  & 3.271 & -0.3 & 6.432 & 14.2 \\
+61 & --- & --- & 4.055 & 17.0 &  & --- & --- & 3.265 & 12.9 \\
 \hline
 \end{longtblr}