Fix fig. 12

TODO.md

@@ -3,15 +3,15 @@
 - [x] **12**!!
 - [x] 62 → 61
 - [x] Use $E^f$ in Fig. 15 (and check discussion, especially **4**)
-- [x] Fig. 16 $E_{SHE}$ → $E^0_{abs}$
+- [x] Fig. 16: $E_{SHE}$ → $E^0_{abs}$
 - [x] Conclude & abstract & keywords
-- [ ] xx in Fig. 12?
+- [x] xx in Fig. 12?
 - [x] Aknowledgements
 - [x] Clean up the bibliography, check for duplicates
 
 - [ ] pack the geometries
 - [ ] prepare a TOC
 - [ ] Research highlight
-- [ ] mark missing values in Tables
-- [ ] tries to move points as much as possible in graphs
+- [ ] mark (and address) missing values in Tables
+- [ ] tries to move labels as much as possible in graphs
 - [ ] PACS code, MSC code?

analyses/pot_hammet_ox.pos

@@ -1,19 +1,20 @@
 ,label,x,y
-0,03,0.44934392518782557,5.176275936493534
-1,04,-0.6605514722343151,5.139494921677871
-2,05,-0.2693502598617188,5.16805019075827
-3,06,-0.36956881282935317,5.194552857390407
-4,07,0.44931739382033287,5.080936693525943
-5,08,0.44964980581395503,5.203071143712129
-6,11,0.6071682252397546,5.295422518180577
-7,12,0.4955323733260187,5.288743138401245
-8,15,0.37008290141262934,5.245457764572813
-9,16,-0.16113831630638217,5.139960902208501
-10,17,0.1218695525947374,5.129788101831199
-11,18,0.11820892659253143,5.1466573685329005
-12,19,0.37096750509143017,5.1044421991082025
-13,21,0.8604333330460119,5.287973761403939
-14,56,0.27960769220794573,5.194687604075655
-15,57,0.09991340481386611,5.060735517486772
-16,58,0.28027872387968644,5.317155107740171
-17,59,0.09920982243841511,5.186717808047461
+0,3,0.4576194551447756,5.176347775489531
+1,4,-0.6606786893389066,5.139446733924163
+2,5,-0.25112430538905217,5.18815546245546
+3,6,-0.3782332015637821,5.19469803681695
+4,7,0.46619835666638804,5.099563815532129
+5,8,0.44919503190560184,5.203110932341964
+6,11,0.6170431239177386,5.296202705937092
+7,12,0.48980260023399724,5.289174666471553
+8,61,0.2303611942347875,5.205943433790021
+9,15,0.3680648088282664,5.265534837088523
+10,16,-0.15985673167674225,5.139990050271139
+11,17,0.12053743319824385,5.115172161265339
+12,18,0.12139334660940311,5.141368819654295
+13,19,0.35324034156647377,5.105653807241818
+14,21,0.8598592769349482,5.2878534135542585
+15,56,0.2811774868724122,5.174688084155005
+16,57,0.0986909467164238,5.080575907276883
+17,58,0.2804138275758015,5.317279899002262
+18,59,0.10218132248457962,5.186546152052083

analyses/pot_hammet_red.pos

@@ -1,19 +1,20 @@
 ,label,x,y
-0,03,0.4462801875030044,3.0115043364054572
-1,04,-0.6586150675492063,2.9802821991046935
-2,05,-0.2596982281666817,2.9846648916308087
-3,06,-0.36922729864814013,3.004026235016145
-4,07,0.4492504734142903,2.7880274979664086
-5,08,0.4509620744964671,3.056369944289121
-6,11,0.6221745895867373,3.1150052865496805
-7,12,0.472980256189059,3.124602172489953
-8,15,0.3621637215281922,2.9665800703418483
-9,16,-0.14847439961007025,2.9011139753550377
-10,17,0.18749299038708497,2.925845116099685
-11,18,0.12151167223066725,2.961254072677725
-12,19,0.420963040503785,2.7462018159570274
-13,21,0.85507886002338,3.154852076999999
-14,56,0.261582425552427,2.740693492488287
-15,57,0.1082185333318231,2.871554838186789
-16,58,0.28032122798731984,2.769159650196763
-17,59,0.10539038909765802,2.897638360120514
+0,3,0.4352083462440204,3.0116800415883263
+1,4,-0.6562121090433323,3.010440101492028
+2,5,-0.2629680933188102,2.9840132731138604
+3,6,-0.364194688738776,3.033507401135774
+4,7,0.47792258351026057,2.7875626965663995
+5,8,0.4597628155273639,3.05596282690366
+6,11,0.6023137066881413,3.1164431657135685
+7,12,0.48234002806695414,3.152896507213074
+8,61,0.22535150910342203,3.046064622432041
+9,15,0.37101496454175054,2.966578215473745
+10,16,-0.16097137025307323,2.8710966481003237
+11,17,0.2190092710125824,2.9142559067618317
+12,18,0.10141105589034936,2.960508715566389
+13,19,0.44540862803096176,2.7574447522759185
+14,21,0.8736394854908002,3.155250845339613
+15,56,0.2872158227717198,2.7398726716995943
+16,57,0.11705461837728477,2.8728723482933916
+17,58,0.2608371158535701,2.7696985017581195
+18,59,0.04649924626357542,2.900332165360863

nitroxides.tex

@@ -398,7 +398,6 @@ \section{Methodology} \label{sec:methodo}
 
 Unless otherwise mentioned, the value of $\kappa^2$ is obtained assuming  $c_{ox} = c_{rad} = c_ {red} = \SI{1e-3}{\mole\per\liter}$, a prototypical concentration in measurements.
 
-\clearpage
 
 \section{Results and discussion} \label{sec:results}
 
@@ -480,7 +479,7 @@ \subsection{Impact of the electrolytes} \label{sec:elect}
 \begin{figure}[!h]
 \centering
 \includegraphics[width=.8\linewidth]{Figure12}
-\caption{Impact of the counterion position (a) or (b) on the distance between the counterion and the redox center (the nitrogen in the oxidized form, $>$\ce{N+=O}, or the oxygen in the reduced form, $>$\ce{N-O-}), and on $\Delta G^\star_{cplx}$, using compound \textbf{4} as an example. Calculations were performed at the $\omega$B97X-D/6-311+G(d) level in water (black) and acetonitrile (blue).}
+\caption{Impact of the counterion position (a) or (b) on the distance between the counterion and the redox center (the nitrogen in the oxidized form, $>$\ce{N+=O}, or the oxygen in the reduced form, $>$\ce{N-O-}), and on $\Delta G^\star_{cplx}$, using compound \textbf{4} as an example. Calculations were performed at the $\omega$B97X-D/6-311+G(d) level in water (black) and acetonitrile (blue) using SMD, with $[X]=\SI{0}{\mole\per\liter}$.}
 \label{fig:pos-anion}
 \end{figure}
 
@@ -572,7 +571,7 @@ \section*{Notes}
 The author declare no competing financial interest.
 
 \section*{Acknowledgements}
-P.B. thanks Prof. B. Champagne for fruitful discussions, and is grateful to the Excellence of Science (EOS) programme  ECOBAT (EOS number: 40007515) for funding this research. 
+P.B. thanks Prof. B. Champagne for fruitful discussions, and is grateful to the Excellence of Science (EOS) programme  ECOBAT (EOS No. 40007515) for funding this research. 
 The calculations were performed on: \begin{inparaenum}[(i)]
 	\item the computers of the Consortium des \'{E}quipements de Calcul Intensif (C\'{E}CI, \url{http://www.ceci-hpc.be}) and particularly those of the Technological Platform of High-Performance Computing, for which the author gratefully acknowledge the financial support of the F.R.S-FNRS, of the Walloon Region, and of the University of Namur (Conventions No. 2.5020.11, U.G006.15, U.G018.19, U.G011.22, 1610468, and RW/GEQ2016), and
 	\item on Lucia, the Tier-1 supercomputer of the Walloon Region, infrastructure funded by the Walloon Region (grant agreement No. 1910247).

nitroxides_SI.tex

@@ -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 & --- & --- & 4.08 & 16.3 &  & 3.31 & 19.6 & --- & ---\\
-3 & --- & --- & 4.08 & 17.7 &  & 3.24 & 18.9 & 3.26 & 23.0\\
-4 & --- & --- & 4.07 & 14.4 &  & 3.31 & 19.3 & 3.26 & 24.5\\
-6 & --- & --- & 4.23 & 14.3 &  & 3.32 & 17.4 & 3.26 & 23.9\\
-12 & --- & --- & 4.01 & -17.5 &  & 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 & 3.86 & 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 \\
 \hline
 \end{longtblr}