diff --git a/TODO.md b/TODO.md index 09becc6..39a75a4 100644 --- a/TODO.md +++ b/TODO.md @@ -1,6 +1,6 @@ # TODOs -- [ ] **12**!! +- [x] **12**!! - [ ] 62 → 61 - [ ] Use $E^f$ in Fig. 15 (and check discussion, especially **4**) - [x] Fig. 16 $E_{SHE}$ → $E^0_{abs}$ diff --git a/analyses/plot_pot_exp.py b/analyses/plot_pot_exp.py index 5930c7d..3866a6b 100644 --- a/analyses/plot_pot_exp.py +++ b/analyses/plot_pot_exp.py @@ -62,7 +62,7 @@ def plot_exp_vs_theo(ax, data: pandas.DataFrame, solvent: str, family: str, colo e = EXCLUDE.copy() if solvent == 'acetonitrile': - e += [12, 4] + e += [4] ax.plot(subdata[~subdata['compound'].isin(e)]['E_ox_theo_{}'.format(solvent)], subdata[~subdata['compound'].isin(e)]['E_ox_exp_{}'.format(solvent)], 'o', color=color, label=family.replace('Family.', '')) ax.plot(subdata[subdata['compound'].isin(e)]['E_ox_theo_{}'.format(solvent)], subdata[subdata['compound'].isin(e)]['E_ox_exp_{}'.format(solvent)], '^', color=color) @@ -76,7 +76,7 @@ def plot_corr(ax, data: pandas.DataFrame, solvent: str): e = EXCLUDE.copy() if solvent == 'acetonitrile': - e += [12, 4] + e += [4] x, y = data[~data['compound'].isin(e)]['E_ox_theo_{}'.format(solvent)], data[~data['compound'].isin(e)]['E_ox_exp_{}'.format(solvent)] result = scipy.stats.linregress(x, y) diff --git a/analyses/plot_pot_matsui.py b/analyses/plot_pot_matsui.py index f1f2bbe..c91e5e9 100644 --- a/analyses/plot_pot_matsui.py +++ b/analyses/plot_pot_matsui.py @@ -28,7 +28,7 @@ def prepare_data(data: pandas.DataFrame, data_exp: pandas.DataFrame, solvent): e = EXCLUDE.copy() if solvent == 'acetonitrile': - e += [12, 4] + e += [4] subdata['E_ox_exp_{}'.format(solvent)] /= 1000 @@ -53,7 +53,7 @@ def plot_exp_vs_matsui(ax, data: pandas.DataFrame, solvent: str, family: str, co e = EXCLUDE.copy() if solvent == 'acetonitrile': - e += [12, 4] + e += [4] ax.plot(subdata[~subdata['compound'].isin(e)]['E_ox_theo_{}'.format(solvent)], subdata[~subdata['compound'].isin(e)]['E_ox_exp_{}'.format(solvent)], 'o', color=color, label=family.replace('Family.', '')) ax.plot(subdata[subdata['compound'].isin(e)]['E_ox_theo_{}'.format(solvent)], subdata[subdata['compound'].isin(e)]['E_ox_exp_{}'.format(solvent)], '^', color=color) @@ -95,7 +95,7 @@ def plot_corr(ax, data: pandas.DataFrame, solvent: str): subdata_wa, param_matsui_wa = prepare_data(data, data_exp, 'water') -ax1.text(.72, .95, '$E_{{abs}}^0(\\text{{SHE}})$ = {:.2f} V, $f$ = {:.3f}, $\\mu$ = {:.5f} a$_0^{{-1}}$'.format(*param_matsui_wa)) +ax1.text(.72, .95, '$E_{{abs}}^0(\\text{{SHE}})$ = {:.2f} V, $f$ = {:.3f}, $\\mu$ = {:.4f} a$_0^{{-1}}$'.format(*param_matsui_wa)) plot_exp_vs_matsui(ax1, subdata_wa, 'water', 'Family.P6O', 'tab:blue') plot_exp_vs_matsui(ax1, subdata_wa, 'water', 'Family.P5O', 'black') @@ -117,7 +117,7 @@ def plot_corr(ax, data: pandas.DataFrame, solvent: str): subdata_ac, param_matsui_ac = prepare_data(data, data_exp, 'acetonitrile') -ax2.text(.8, 1.18, '$E_{{abs}}^0(\\text{{SHE}})$ = {:.2f} V, $f$ = {:.3f}, $\\mu$ = {:.5f} a$_0^{{-1}}$'.format(*param_matsui_ac)) +ax2.text(.8, 1.18, '$E_{{abs}}^0(\\text{{SHE}})$ = {:.2f} V, $f$ = {:.3f}, $\\mu$ = {:.4f} a$_0^{{-1}}$'.format(*param_matsui_ac)) plot_exp_vs_matsui(ax2, subdata_ac, 'acetonitrile', 'Family.P6O', 'tab:blue') plot_exp_vs_matsui(ax2, subdata_ac, 'acetonitrile', 'Family.P5O', 'black') diff --git a/analyses/pot_exp_acetonitrile.pos b/analyses/pot_exp_acetonitrile.pos index 4a9959b..f991f87 100644 --- a/analyses/pot_exp_acetonitrile.pos +++ b/analyses/pot_exp_acetonitrile.pos @@ -1,20 +1,20 @@ ,label,x,y -0,2,0.47107081656256083,0.8626264562847373 -1,3,0.6230082353797602,0.9097436873361786 -2,4,0.5150577324929498,1.0777505761329897 -3,6,0.57622874744584,0.8621035654793175 -4,12,1.0268763344908078,1.0491506684024725 -5,15,0.6886598816640135,0.965439278848284 -6,58,0.6751958417970293,1.0764762306693323 -7,59,0.6280358102900123,1.1212636224600396 -8,23,0.7336737985377431,1.0461970279475303 -9,24,0.7316620174253338,1.0750174779414738 -10,25,0.6292338759738931,0.9800426591338034 -11,26,0.661703136896908,1.043490004299524 -12,27,0.7227473476140649,1.0152558467884893 -13,33,0.7572007640617795,1.1371366491138988 -14,60,0.7240714710440453,1.1078034374927888 -15,36,0.6312510424732102,1.013406601014792 -16,51,0.5937250173093498,1.0869825136490716 -17,54,0.8203968994456231,1.0858583165511493 -18,55,0.8439753693864817,1.165234303933909 +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 diff --git a/analyses/pot_exp_water.pos b/analyses/pot_exp_water.pos index c780486..66dc592 100644 --- a/analyses/pot_exp_water.pos +++ b/analyses/pot_exp_water.pos @@ -1,13 +1,13 @@ ,label,x,y -0,2,0.8124121697934003,0.7465247830424631 -1,3,0.891946961740928,0.7959117676668113 -2,4,0.8357142595897417,0.8199954910719995 -3,6,0.910057900275304,0.8231421924373752 -4,11,0.9889085505132582,0.8992988790020404 -5,12,1.0206408835824246,0.9096848828819359 -6,13,0.8517600630200663,0.7862212525596723 -7,15,0.9616440515077036,0.8728792246412183 -8,18,0.8681894571043665,0.8239660968167094 -9,56,0.9096805893995387,0.8710278641417291 -10,57,0.7795159782062109,0.8458979417174098 -11,58,1.0325533195111207,0.9526216912921555 +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 diff --git a/analyses/pot_matsui_acetonitrile.pos b/analyses/pot_matsui_acetonitrile.pos index f6d7280..6aab8a9 100644 --- a/analyses/pot_matsui_acetonitrile.pos +++ b/analyses/pot_matsui_acetonitrile.pos @@ -1,21 +1,21 @@ ,label,x,y -0,2,0.7719213354156457,0.8588353154407806 -1,3,0.9678526673446216,0.9104759477869078 -2,4,0.8502360116588318,1.0762111553428024 -3,6,0.8918614454722418,0.8834112358681666 -4,12,1.383122652351279,1.01954420505193 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+7,58,1.0123597325071425,1.0749916080920945 +8,59,0.96525328781157,1.1215643197244352 +9,23,1.0691678842974146,1.047984859117479 +10,24,1.0681482947376755,1.0756138723376696 +11,25,0.9750804402807908,0.9768566576125046 +12,26,1.0005317662464805,1.0436578003528152 +13,27,1.056731407133404,1.0124231547792317 +14,33,1.1041811040200502,1.134336920239147 +15,60,1.0635269944637897,1.108492326772298 +16,36,0.9704687060681395,1.0140136700300368 +17,51,0.9003838850850974,1.095944295768635 +18,54,1.1507451216030202,1.0827941315321066 +19,55,1.2069263548097748,1.160325940794643 diff --git a/analyses/pot_matsui_water.pos b/analyses/pot_matsui_water.pos index c9fd497..b044676 100644 --- a/analyses/pot_matsui_water.pos +++ b/analyses/pot_matsui_water.pos @@ -1,13 +1,13 @@ ,label,x,y -0,2,0.7284818477542623,0.7388309002510224 -1,3,0.8243282220490439,0.7953767730605454 -2,4,0.7707575595404491,0.8232337386945031 -3,6,0.842198023757423,0.8305582345106642 -4,11,0.8826519918252073,0.8951499030888557 -5,12,0.942269519530426,0.9101000894132119 -6,13,0.7896691823351146,0.7849479216607305 -7,15,0.9056887963469589,0.8601312983745463 -8,18,0.7917423252494046,0.8092483050640338 -9,56,0.8421703097272158,0.872888371517752 -10,57,0.7185519742559625,0.8431127030401928 -11,58,0.947530829832312,0.9503415367091917 +0,2,0.7317522488533128,0.7475348994234288 +1,3,0.825241187360119,0.7959288524319228 +2,4,0.7697181380993,0.8212392626081266 +3,6,0.8401091553332187,0.832691015522909 +4,11,0.8838598450754033,0.8980001631915052 +5,12,0.9495543784042751,0.9080061185255789 +6,13,0.7892076913827715,0.7849089386212346 +7,15,0.8955977653454654,0.8660758055682654 +8,18,0.791745800567328,0.8093548483189891 +9,56,0.838522031743388,0.8759842460158962 +10,57,0.7106871839375065,0.8490729188849583 +11,58,0.9464609647842366,0.953756411856792 diff --git a/analyses/pot_solv_ox.pos b/analyses/pot_solv_ox.pos index 2d3e0e0..b0df71d 100644 --- a/analyses/pot_solv_ox.pos +++ b/analyses/pot_solv_ox.pos @@ -1,21 +1,21 @@ ,label,x,y -0,2,5.069044186616881,4.988867663655389 -1,3,5.148485746808864,5.145698312049011 -2,4,5.109989228734856,5.061199946921185 -3,6,5.195591905528455,5.081766340529698 -4,12,5.306443670387608,5.587582421437132 -5,61,5.176646433160563,5.16958007763798 -6,15,5.273843516084135,5.172249665733277 -7,58,5.326210858384679,5.227830570476628 -8,59,5.219341776003891,5.132243074655671 -9,23,5.277046920533296,5.212478381321698 -10,24,5.2939876734687195,5.246590491412495 -11,25,5.208305811173612,5.181543660496942 -12,26,5.208741591995593,5.228797306083863 -13,27,5.247489111264665,5.254173747156993 -14,33,5.361956838591107,5.281962705895874 -15,60,5.298013040575566,5.298357619356411 -16,36,5.240560410073123,5.168546628116629 -17,51,5.1687108428404205,5.109790464588093 -18,54,5.327854938630806,5.355415643210364 -19,55,5.4211133823587305,5.377687384441262 +0,2,5.109071407881913,4.988167427601449 +1,3,5.14886065823441,5.147108882318436 +2,4,5.11540367455438,5.0735552201725325 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+69,mol_51,Family.APO,0,SMD,water,136,-424.648424977811,4.52278219749355,4.5226708015313,-214.087463630982,4.50320328075246,4.8266195401296,-214.091966698616,4.48537124437374,4.62946532944216 +70,mol_52,Family.APO,0,SMD,water,150,-424.649168200954,4.11209485648962,4.12328663705445,,4.11812011069462,4.62643753419098,-214.09275503752,4.11707548683883,4.54641863132996 +71,mol_53,Family.APO,0,SMD,water,150,-424.649222478172,4.74085710628633,4.75320141831631,-214.085488847612,4.7094306174863,5.42978423183407,-214.09115705282,4.67876017845047,4.64149573759386 +72,mol_54,Family.APO,0,SMD,water,150,-424.648185737567,4.6278277758901,4.65760182100823,-214.086419969146,4.63501242032709,6.21759281678149,-214.094365158903,4.65267302512454,4.67958795862202 +73,mol_55,Family.APO,0,SMD,water,172,-424.647789423736,4.67364359583287,6.09894434838578,-214.087496617525,4.68208272363367,6.31796353676358,-214.094690790899,4.67280221391621,4.7285592371997 +74,mol_56,Family.P5O,0,SMD,water,100,-424.648264537003,3.79898649388476,5.17996302120966,-214.087169492236,3.84592518447493,5.69420725572129,-214.099069756286,3.87913419899393,5.29199804404076 +75,mol_57,Family.P5O,0,SMD,water,94,-424.64741667531,3.57153545753553,5.2611895719588,-214.087405620298,3.54225655495318,5.96239938754955,-214.092564651845,3.6026090312843,4.93466242136023 +76,mol_58,Family.P5O,0,SMD,water,98,-424.647639197953,3.66553405297637,3.95307911017348,-214.087355010994,3.65238764774302,5.83457139334068,-214.094983857232,3.63958325741259,5.55710835392608 +77,mol_59,Family.P5O,0,SMD,water,92,-424.647138143954,3.62579059550545,4.06743693958319,-214.086610672259,3.62375842208835,5.63161265820501,-214.087685272808,3.6459060657852,5.73178821167445 +78,mol_60,Family.IIO,0,SMD,water,136,-424.648581760839,4.00609484185769,4.15134781993276,-214.088276101661,4.00091299486569,6.07832348084803,-214.090121589161,4.01409669357379,4.67484950208956 +79,mol_61,Family.P6O,0,SMD,water,120,-424.646582505027,3.3092876864644,3.76940467354507,,3.30268482491195,5.43873321724887,-214.082665969174,3.3378642983248,4.86444065173299 diff --git a/data/Data_cplx_Kx2.csv b/data/Data_cplx_Kx2.csv index 9ac4519..2590cd3 100755 --- a/data/Data_cplx_Kx2.csv +++ b/data/Data_cplx_Kx2.csv @@ -3,7 +3,7 @@ 1,mol_03,Family.P6O,0,True,True,SMD,acetonitrile,108,-638.7388990077324,3.9177802443175103,6.346398686020072,-638.7379239961872,3.905160913312766,5.385721416612851,-638.736360650718,3.895472459511907,5.453136098507221 2,mol_04,Family.P6O,0,True,True,SMD,acetonitrile,94,-638.7375992821119,3.364764334898911,5.757188389203324,-638.7389246890161,3.355576150018791,4.92931361365657,-638.7416275975387,3.351617222816544,4.751000924335911 3,mol_06,Family.P6O,0,True,True,SMD,acetonitrile,94,-638.7371142044121,3.3100508055069215,5.844093010736747,-638.7447959207997,3.3009273453502717,4.7284223973080275,-638.7413069054567,3.3459604053746985,4.739772342349536 -4,mol_12,Family.P6O,0,True,True,SMD,acetonitrile,92,-638.7499387251339,3.3303311610869346,5.7072877792813195,-638.7423743927358,3.3087954325858995,4.902054288610927,-638.747794088508,3.3449179368527635,4.952522491570823 +4,mol_12,Family.P6O,0,True,True,SMD,acetonitrile,92,-638.7391817104672,3.3285169181303917,5.7072877792813195,-638.7423743927358,3.3087954325858995,4.902054288610927,-638.747794088508,3.3449179368527635,4.952522491570823 5,mol_15,Family.P5O,0,True,True,SMD,acetonitrile,100,-638.7353741395008,3.583738844556523,5.079116373671781,-638.7370435024463,3.808517216124917,5.250198145723663,-638.7446482027858,3.7362353385946188,5.104724083897926 6,mol_23,Family.IIO,0,True,True,SMD,acetonitrile,102,-638.7388417588077,3.612578369786024,5.84183613254145,-638.7369993614783,3.59645024506954,6.428909207521603,-638.7474156355576,3.6213471051178807,5.837695579223695 7,mol_24,Family.IIO,0,True,True,SMD,acetonitrile,124,-638.7382805844844,4.589576888782317,6.3663762315251375,-638.738430293845,4.570199886169659,6.738531666215529,-638.7458921740699,4.621074257136509,6.5971709231574795 diff --git a/data/Data_pot.csv b/data/Data_pot.csv index 61af5f0..1e71b5b 100755 --- a/data/Data_pot.csv +++ b/data/Data_pot.csv @@ -3,7 +3,7 @@ 1,mol_03,Family.P6O,0,0.45,2.866,0.7391,4.5213,wB97XD/6-311+G(d),False,False,SMD,acetonitrile,5.14774539378464,2.37074296708237,3.91778024431751,3.90516091331277,3.89547245951191 2,mol_04,Family.P6O,0,-0.66,2.886,0.8377,-1.6942,wB97XD/6-311+G(d),False,False,SMD,acetonitrile,5.05779606571344,2.34339010076674,3.36476433489891,3.35557615001879,3.35161722281654 3,mol_06,Family.P6O,0,-0.37,2.874,1.8435,-3.2481,wB97XD/6-311+G(d),False,False,SMD,acetonitrile,5.11303957390658,2.36762959889671,3.31005080550692,3.30092734535027,3.3459604053747 -4,mol_12,Family.P6O,0,0.5,2.833,3.2454,-1.9312,wB97XD/6-311+G(d),False,False,SMD,acetonitrile,5.56626129103004,2.45859022659554,3.33033116108693,3.3087954325859,3.34491793685276 +4,mol_12,Family.P6O,0,0.5,2.833,3.2454,-1.9312,wB97XD/6-311+G(d),False,False,SMD,acetonitrile,5.2735414079184,2.45859022659554,3.33033116108693,3.3087954325859,3.34491793685276 5,mol_15,Family.P5O,0,0.37,2.198,0.7393,2.9804,wB97XD/6-311+G(d),False,False,SMD,acetonitrile,5.20270985569746,2.3006833128675,3.58373884455652,3.80851721612492,3.73623533859462 6,mol_23,Family.IIO,0,,2.186,0.4422,3.6909,wB97XD/6-311+G(d),False,False,SMD,acetonitrile,5.2363322641835,2.33018096854232,3.61257836978602,3.59645024506954,3.62134710511788 7,mol_24,Family.IIO,0,,2.185,1.5472,10.5503,wB97XD/6-311+G(d),False,False,SMD,acetonitrile,5.27008279686026,2.36554193768737,4.58957688878232,4.57019988616966,4.62107425713651 diff --git a/nitroxides_SI.tex b/nitroxides_SI.tex index a5ed7ae..ab5a5ac 100644 --- a/nitroxides_SI.tex +++ b/nitroxides_SI.tex @@ -161,7 +161,7 @@ 3 & 3.92 & 3.91 & 3.90 & 5.15 & 2.37\\ 4 & 3.36 & 3.36 & 3.35 & 5.06 & 2.34\\ 6 & 3.31 & 3.30 & 3.35 & 5.11 & 2.37\\ - 12 & 3.33 & 3.31 & 3.34 & 5.57 & 2.46\\ + 12 & 3.33 & 3.31 & 3.34 & 5.27 & 2.46\\ 15 & 3.58 & 3.81 & 3.74 & 5.20 & 2.30\\ 23 & 3.61 & 3.60 & 3.62 & 5.24 & 2.33\\ 24 & 4.59 & 4.57 & 4.62 & 5.27 & 2.37\\ @@ -389,7 +389,7 @@ 9 & 4.54 & 24.2 & & 6.13 & 41.5 & & 5.04 & 56.4\\ 10 & 4.91 & 19.2 & & 5.48 & 38.7 & & 5.20 & 48.7\\ 11 & 4.16 & 8.6 & & 5.47 & 32.1 & & 4.93 & 41.3\\ - 12 & 3.73 & 13.5 & & 4.99 & 28.9 & & 4.95 & 36.3\\ + 12 & 3.73 & 20.3 & & 4.99 & 28.9 & & 4.95 & 36.3\\ 13 & 4.28 & 22.2 & & 5.08 & 27.9 & & 5.13 & 23.4\\ 14 & 3.97 & 20.5 & & 4.71 & 29.5 & & 4.65 & 25.8\\ 15 & 4.99 & 28.2 & & 5.37 & --- & & 5.36 & 22.6\\ @@ -421,7 +421,7 @@ 41 & 5.08 & 19.9 & & 5.09 & --- & & 4.98 & 12.0\\ 42 & 6.47 & 24.1 & & 7.25 & --- & & 4.73 & 3.0\\ 43 & 5.61 & 17.8 & & 6.45 & --- & & 5.58 & 14.9\\ - 44 & 5.45 & 22.4 & & 5.41 & --- & & 5.40 & 15.5\\ + 44 & 5.45 & 22.4 & & 5.38 & --- & & 5.40 & 15.5\\ 45 & 5.22 & 19.0 & & 7.25 & --- & & 5.13 & 15.6\\ 46 & 4.97 & 16.0 & & 7.16 & --- & & 4.94 & 8.1\\ 47 & 5.56 & 16.5 & & 6.73 & --- & & 5.55 & 13.5\\ @@ -453,14 +453,14 @@ 3 & 3.78 & 22.3 & & 6.07 & 38.4 & & 4.71 & 22.9\\ 4 & 3.77 & 19.2 & & 5.48 & 32.5 & & 5.24 & 23.7\\ 6 & 3.85 & 19.1 & & 5.42 & --- & & 4.90 & 21.7\\ - 12 & 3.72 & -12.7 & & 5.03 & 36.1 & & 4.96 & 10.0\\ + 12 & 3.72 & 15.5 & & 5.03 & 36.1 & & 4.96 & 10.0\\ 15 & 5.08 & 31.2 & & 5.01 & --- & & 5.16 & 5.1\\ 23 & 4.10 & 25.4 & & 5.61 & 31.5 & & 5.56 & 2.9\\ 24 & 5.97 & 23.6 & & 6.63 & 37.0 & & 6.90 & 11.6\\ 25 & 4.32 & 23.4 & & 6.10 & 32.2 & & 6.32 & 12.5\\ 26 & 6.13 & 26.4 & & 6.67 & 36.2 & & 6.90 & 13.2\\ 27 & 4.22 & 22.5 & & 5.80 & 33.5 & & 6.00 & 12.0\\ - 33 & 4.65 & 27.2 & & 6.62 & 37.7 & & 6.61 & 9.9\\ + 33 & 4.65 & 27.2 & & 6.62 & 37.7 & & 6.65 & ---\\ 36 & 4.14 & 21.1 & & 4.90 & 31.4 & & 5.80 & 7.4\\ 51 & 6.02 & 25.8 & & 4.97 & 33.6 & & 6.06 & 6.4\\ 54 & 4.63 & 14.0 & & 6.14 & --- & & 6.38 & 9.6\\ @@ -558,7 +558,7 @@ 3 & 6.35 & 65.4 & & 5.39 & 67.3 & & 5.45 & 71.9\\ 4 & 5.76 & 68.9 & & 4.93 & 64.6 & & 4.75 & 58.1\\ 6 & 5.84 & 70.3 & & 4.73 & 49.2 & & 4.74 & 58.9\\ - 12 & 5.71 & 36.5 & & 4.90 & 55.6 & & 4.95 & 42.0\\ + 12 & 5.71 & 64.8 & & 4.90 & 55.6 & & 4.95 & 42.0\\ 15 & 5.08 & 74.5 & & 5.25 & 69.6 & & 5.10 & 50.1\\ 23 & 5.84 & 65.6 & & 6.43 & 69.7 & & 5.84 & 43.1\\ 24 & 6.37 & 66.8 & & 6.74 & 65.9 & & 6.60 & 46.9\\