diff --git a/TODO.md b/TODO.md index 1381b98..97d860a 100644 --- a/TODO.md +++ b/TODO.md @@ -40,4 +40,6 @@ For v3.0 (to be submitted): For v4.0 (first round of comments from reviewers): +- [x] Update SI - [ ] Metadata for all column of CSVs +- [ ] Update Zenodo diff --git a/data/Data_cplx_Kx1.csv b/data/Data_cplx_Kx1.csv index 8840d60..fa17ba2 100755 --- a/data/Data_cplx_Kx1.csv +++ b/data/Data_cplx_Kx1.csv @@ -2,7 +2,7 @@ 0,mol_02,Family.P6O,0,SMD,acetonitrile,86,-424.6326583922303,5.8331189195590924e-05,-424.65004983628904,3.329165643656915,3.777207984279392,-214.07324600708915,6.608161427903194e-05,-214.09294824038648,3.2995830023966053,5.090591318497459,-214.07785619390648,6.304967804905142e-05,-214.0966544554168,3.348229056870877,4.742554792302299 1,mol_03,Family.P6O,0,SMD,acetonitrile,108,-424.6320348328551,5.862363097218127e-05,-424.6495134684293,3.9177802443175103,3.7832703186327867,-214.07214158627903,6.28908083890401e-05,-214.0908924808001,3.905160913312766,6.067316043388368,-214.07602296436653,7.004505250502146e-05,-214.09690689677097,3.895472459511907,4.711776240924744 2,mol_04,Family.P6O,0,SMD,acetonitrile,94,-424.632986393858,5.970107684595346e-05,-424.65078626991954,3.364764334898911,3.7681905736935297,-214.07314341487006,6.705848064134882e-05,-214.09313690087322,3.355576150018791,5.483137816663524,-214.07788564292173,6.328350928149615e-05,-214.09675362121402,3.351617222816544,5.240857171925655 -3,mol_06,Family.P6O,0,SMD,acetonitrile,94,-424.6338192225958,5.708069463407711e-05,-424.65083783170087,3.3100508055069215,3.8459084179177787,558.642095308093,-0.00017462133579341686,558.6941586593597,3.3009273453502717,5.413279144920264,-214.07836238482002,6.416542398643567e-05,-214.09749330598152,3.3459604053746985,4.899637262040941 +3,mol_06,Family.P6O,0,SMD,acetonitrile,94,-424.6338192225958,5.708069463407711e-05,-424.65083783170087,3.3100508055069215,3.8459084179177787,558.642095308093,-0.00017462133579341686,558.6941586593597,3.3009273453502717,5.412920897456737,-214.07836238482002,6.416542398643567e-05,-214.09749330598152,3.3459604053746985,4.899637262040941 4,mol_12,Family.P6O,0,SMD,acetonitrile,92,-424.63385209657986,6.146544805830082e-05,-424.65217801991844,3.3285169181303917,3.718765596061223,-214.07250432839476,6.462426845535836e-05,-214.09177205403478,3.3087954325858995,5.029635078641429,-214.0814546799096,6.877137430283137e-05,-214.10195886515794,3.3449179368527635,4.959831506488914 5,mol_15,Family.P5O,0,SMD,acetonitrile,100,-424.62702533093056,6.477315304236715e-05,-424.6463374465101,3.583738844556523,5.0841651316428464,-214.07366261141067,6.516085063631405e-05,-214.09309031902797,3.808517216124917,5.215068946487785,-214.08486389702932,6.338279029968868e-05,-214.10376147595707,3.7362353385946188,5.164800925530781 6,mol_23,Family.IIO,0,SMD,acetonitrile,102,-424.63088783084265,5.88471496690327e-05,-424.64843310851654,3.612578369786024,4.097869659322662,-214.07373411086166,6.637018430661541e-05,-214.09352238131282,3.59645024506954,5.612583111179251,-214.08474163606513,6.679707146871832e-05,-214.10465718292346,3.6213471051178807,5.558143908580627 @@ -30,7 +30,7 @@ 28,mol_09,Family.P6O,0,SMD,water,130,-424.62802640119355,5.960787507908679e-05,-424.64579848914843,4.053602385621212,4.539916557256561,-214.06160275366176,6.643663910775626e-05,-214.08141083761177,4.041798448720254,6.129339003641869,-214.05955592092278,5.4296890962241955e-05,-214.07574453896325,4.046484315237712,5.038187210743265 29,mol_10,Family.P6O,0,SMD,water,130,-424.63081184041664,5.6651808099759834e-05,-424.6477025770015,4.158496936457556,4.908430025033307,-214.06375488895378,6.268437448618758e-05,-214.08244423520682,4.159487365692534,5.481264276622857,-214.06144477971702,5.788467208042749e-05,-214.07870309469797,4.1554028769963045,5.204155085898133 30,mol_11,Family.P6O,1,SMD,water,94,-424.63369994901166,6.100065687042496e-05,-424.6518872948576,3.3711786915273807,4.162786719438096,-214.06590197343928,6.425221457943603e-05,-214.08505877121604,3.364712476489762,5.471551774712391,-214.06164219872687,6.655984105683016e-05,-214.08148701533798,3.364734469516857,4.92990810006018 -31,mol_12,Family.P6O,0,SMD,water,92,-424.6310699085966,5.4326523660645304e-05,-424.64726736162595,3.3262455674690483,3.7307982311097425,-214.06663094332544,6.565088528260557e-05,-214.08620475477233,3.311556933277452,4.985790997828268,-214.06340997800226,6.715708155076964e-05,-214.08343286186664,3.3421194678412567,4.948413160513718 +31,mol_12,Family.P6O,0,SMD,water,92,-424.6308666147137,6.0917257323629025e-05,-424.6490290949847,3.3262455674690483,3.7197427258884472,-214.06663094332544,6.565088528260557e-05,-214.08620475477233,3.311556933277452,4.985790997828268,-214.06340997800226,6.715708155076964e-05,-214.08343286186664,3.3421194678412567,4.948413160513718 32,mol_13,Family.P6O,0,SMD,water,84,-424.627498813962,6.401277516137295e-05,-424.6465842228764,3.2849320277864424,4.2827961616387,-214.0671253343047,6.518158797202134e-05,-214.0865592247585,3.2964079295371285,5.079528002029237,-214.0673581665024,7.040134694162475e-05,-214.08834832809316,3.3426060991271984,5.131669802346489 33,mol_14,Family.P5O,0,SMD,water,78,-424.6279078697015,6.475196858594657e-05,-424.6472136691355,3.273829596190824,3.9729439636955615,-214.06699691005127,6.355926933058424e-05,-214.08594710620224,3.274732024826381,4.708119461291298,-214.06758391483874,6.658163314819006e-05,-214.08743522876188,3.2370922910181443,4.64506493159543 34,mol_15,Family.P5O,0,SMD,water,100,-424.6261057602633,6.103230790890259e-05,-424.6443025428663,3.5736688630572004,4.989433900193727,-214.06766946977393,6.378017964626405e-05,-214.08668553033544,3.8164713530705625,5.139433018830326,-214.0674616602006,7.114345608653821e-05,-214.0886730816328,3.737785716034808,5.363900970076759 @@ -38,7 +38,7 @@ 36,mol_17,Family.P5O,0,SMD,water,94,-424.628250936569,6.618942980877491e-05,-424.64798531506653,3.468512036820245,5.153960925326017,-214.06703690075415,7.158597269533843e-05,-214.0883802585132,3.482981136210317,5.87167430424761,-214.06926810470452,7.178749453780716e-05,-214.09067154620107,3.8497038155994727,5.237999907865052 37,mol_18,Family.P5O,0,SMD,water,86,-424.62745220670547,6.333278128045847e-05,-424.64633487544427,3.2499184472393963,4.230548552340729,-214.0660291311084,6.671097444902488e-05,-214.0859190081403,3.2482169819526385,4.942668125396495,-214.0637934696232,6.944570716315414e-05,-214.08449870721404,3.235682127632496,4.950457962379252 38,mol_19,Family.P5O,0,SMD,water,132,-424.62639715218415,4.924355095993203e-05,-424.6410791169028,4.204394763108285,5.388105731296239,-214.06173523483494,6.463141009265065e-05,-214.08100508975406,4.191880687545724,5.429293340006091,-214.06779229968674,6.60539374063571e-05,-214.08748628112448,4.326159500865744,5.258875971427196 -39,mol_20,Family.P5O,0,SMD,water,122,-424.61790478362195,5.291818029150416e-05,-424.6336823390759,3.805725756797457,4.577720058076625,-214.05686745459684,5.855531641402371e-05,-214.07432572218556,3.807551475658323,5.525009950468858,-214.0648074110619,6.505494503611687e-05,-214.08420354292434,3.8121134090185236,5.9068173545075 +39,mol_20,Family.P5O,0,SMD,water,122,-424.61790478362195,5.291818029150416e-05,-424.6336823390759,3.805725756797457,4.577720058076625,-214.05686745459684,5.855531641402371e-05,-214.07432572218556,3.807551475658323,5.525009950468858,-214.06554664384964,6.610737362437244e-05,-214.08525655729568,3.8121134090185236,4.901722707402893 40,mol_21,Family.P5O,1,SMD,water,86,-424.6322089281412,5.6736561353832796e-05,-424.6491249339089,3.268339667624058,4.283655829816368,-214.06600084937736,6.454038776474778e-05,-214.0852435659894,3.239216123088152,5.339602027229092,-214.0682785406455,6.827678833662128e-05,-214.0886352650881,3.2335071558386375,5.321606497092807 41,mol_22,Family.P5O,0,SMD,water,78,-424.6283281275804,6.198686246675376e-05,-424.6468095106248,3.236840413397573,3.943950382430712,-214.06705349264166,6.338982625142154e-05,-214.08595316933855,3.2292660074178667,4.534469737607101,-214.06852161632617,6.540691906864677e-05,-214.0880226892465,3.179006566328255,4.404651295654358 42,mol_23,Family.IIO,0,SMD,water,102,-424.62827872756975,6.384199409997614e-05,-424.6473132181105,3.600032569804247,4.519115556499846,-214.06745755708027,6.268327949281974e-05,-214.0861465768611,3.603890655004138,5.736437079811892,-214.0718558058212,6.364643866392977e-05,-214.09083199150882,3.618740557253255,4.782252949516818 @@ -55,7 +55,7 @@ 53,mol_34,Family.IIO,0,SMD,water,118,-424.630485225626,5.88021176334183e-05,-424.6480170769985,4.693610305459596,4.711391891819341,-214.06783720910983,6.948819604090783e-05,-214.0885551147594,4.705075428178282,6.825478790352165,-214.07078675886999,6.820759984276458e-05,-214.09112285476306,4.237807417280157,4.7448561044393545 54,mol_35,Family.IIO,1,SMD,water,110,-424.63506212430934,5.168844856320566e-05,-424.6504730352484,4.054098895230199,4.448670191911607,-214.0670634342879,6.581454212540688e-05,-214.08668604002253,4.043606877437064,6.167691822850411,-214.07093400650126,6.38960213854742e-05,-214.08998460527732,4.065040623224193,4.691409943303972 55,mol_36,Family.APO,0,SMD,water,128,-424.6313574911218,5.643951072384229e-05,-424.64818493124415,4.127648965522429,4.14471722168354,-214.06720425718765,6.67515971799612e-05,-214.08710624588673,4.141580135689842,5.711236781606581,-214.07429584957663,5.996119130497276e-05,-214.09217327876422,4.1316533851110755,4.637803113686391 -56,mol_37,Family.APO,0,SMD,water,150,-424.6312010095452,5.592944772732776e-05,-424.64787637438496,4.577800044531059,4.558087865050643,-214.06687387938484,6.907805949328479e-05,-214.08746950282284,4.6158928294057935,6.375049589687319,-214.07453394943843,6.297468603763204e-05,-214.09330985208055,4.612459358968629,4.721843139807891 +56,mol_37,Family.APO,0,SMD,water,150,-424.63120300322146,5.599641565339996e-05,-424.64789833454836,4.577800044531059,4.558089506838381,-214.06687387938484,6.907805949328479e-05,-214.08746950282284,4.6158928294057935,6.375049589687319,-214.07453394943843,6.297468603763204e-05,-214.09330985208055,4.612459358968629,4.721843139807891 57,mol_38,Family.APO,0,SMD,water,150,-424.6314271010149,5.6747975373746835e-05,-424.64834650987245,5.206960622329807,5.00594086300914,-214.0665494127495,6.174753991255676e-05,-214.08495944177434,5.1824541797216215,6.746360264506846,-214.07487796280452,6.64371089000213e-05,-214.0946861868232,5.001627846004429,4.987589366187226 58,mol_39,Family.APO,0,SMD,water,150,-424.6318156035953,5.733771968528318e-05,-424.64891084471947,5.099768852180325,5.13213674768761,-214.06965664291772,5.82545849871424e-05,-214.0870252474316,5.093019396666875,5.5920918835290765,-214.06720444621226,6.734313303939377e-05,-214.0872828013279,5.111592959080861,7.2813455768899304 59,mol_40,Family.APO,0,SMD,water,172,-424.63135495604456,6.208619726673107e-05,-424.64986595575965,5.193807545865387,5.196497051718042,-214.06740449643507,5.6299150196778054e-05,-214.08419008806618,5.09829481371372,7.0478953751406905,-214.06939117877891,6.187468306253328e-05,-214.08783911553405,5.165641341927136,5.7714258801408596 @@ -70,7 +70,7 @@ 68,mol_49,Family.APO,0,SMD,water,136,-424.62869796890493,6.37141216522333e-05,-424.64769433427557,4.128542107283492,5.536970651906785,-214.07043929291217,6.271582817661935e-05,-214.08913801708297,4.142451410329775,4.887667319443577,-214.07438085267097,6.871508042788951e-05,-214.09486825390047,4.1391314778796815,4.828801028086817 69,mol_50,Family.APO,0,SMD,water,136,-424.63118305334694,5.52129106502266e-05,-424.64764478265727,4.564634423075487,4.644230666514658,-214.0675514915372,6.349948543029374e-05,-214.08648386311825,4.521495063913601,5.554169801749228,-214.06660392115964,6.908804901836009e-05,-214.0872025229744,4.569301667893106,6.5343275288491185 70,mol_51,Family.APO,0,SMD,water,136,-424.6312274251138,5.7680874381538314e-05,-424.6484249778106,4.522782197493546,4.522670801531296,-214.0694758102835,6.0331446245580393e-05,-214.08746363098157,4.503203280752458,4.826619540129596,-214.07193425247556,6.718915358301455e-05,-214.09196669861626,4.485371244373743,4.6294653294421595 -71,mol_52,Family.APO,0,SMD,water,150,-424.62792363993594,6.38452027364814e-05,-424.6469590871317,4.112094856489617,5.608608679515952,-214.07139216072733,6.455343691944731e-05,-214.09063876794482,4.1181201106946155,4.626419085705958,-214.0748772576885,6.108075430250119e-05,-214.09308848458397,4.117075486838834,4.62821312574569 +71,mol_52,Family.APO,0,SMD,water,150,-424.63232415061407,5.9123378749600215e-05,-424.64995178598804,4.112094856489617,4.121177171886431,-214.07139216072733,6.455343691944731e-05,-214.09063876794482,4.1181201106946155,4.626419085705958,-214.0748772576885,6.108075430250119e-05,-214.09308848458397,4.117075486838834,4.62821312574569 72,mol_53,Family.APO,0,SMD,water,150,-424.6310131546294,6.107437042786616e-05,-424.6492224781724,4.740857106286326,4.75320141831631,-214.06734660103575,6.084939317703848e-05,-214.0854888476116,4.709430617486298,5.429784231834073,-214.07175563545456,6.507267269929021e-05,-214.09115705281988,4.678760178450474,4.641495737593859 73,mol_54,Family.APO,0,SMD,water,150,-424.63192694004033,5.453227411149114e-05,-424.6481857375668,4.627827775890103,4.65760182100823,-214.0671839610569,6.451788726908353e-05,-214.08641996914616,4.635012420327087,6.21759281678149,-214.07532826556417,6.385005312487327e-05,-214.09436515890332,4.652673025124536,4.679587958622023 74,mol_55,Family.APO,0,SMD,water,172,-424.6292100803537,6.23154230515951e-05,-424.6477894237364,4.673643595832872,6.098944348385777,-214.0664496488596,7.059187880339488e-05,-214.08749661752472,4.682082723633673,6.31796353676358,-214.0744082902229,6.802784060461997e-05,-214.09469079089922,4.672802213916207,4.728559237199703 diff --git a/data/Data_cplx_Kx2.csv b/data/Data_cplx_Kx2.csv index 52b4407..6575f86 100755 --- a/data/Data_cplx_Kx2.csv +++ b/data/Data_cplx_Kx2.csv @@ -4,8 +4,8 @@ 2,mol_04,Family.P6O,0,SMD,acetonitrile,94,-638.700236735864,0.000129516451872165,-638.738852065989,3.36476433489891,5.93947166553998,-638.702306766691,0.000124119514562852,-638.739312999958,3.35557615001879,6.36194493745243,-638.705198254104,0.00012531820751853,-638.742561877676,3.35161722281654,6.5672197219588 3,mol_06,Family.P6O,0,SMD,acetonitrile,94,-638.701433602309,0.00012776432997496,-638.739526537291,3.31005080550692,5.32340720659733,-638.708633466824,0.000121289464951294,-638.7447959208,3.30092734535027,4.72842239730803,-638.706576742112,0.000119956375082978,-638.742341735343,3.3459604053747,5.15761094589616 4,mol_12,Family.P6O,0,SMD,acetonitrile,92,-638.703111975575,0.000120978483622415,-638.739181710467,3.32851691813039,5.70728777928132,-638.705899648464,0.000122336891739076,-638.742374392736,3.3087954325859,4.90205428861093,-638.708928367366,0.000130356267456021,-638.747794088508,3.34491793685276,4.95252249157082 -5,mol_15,Family.P5O,0,SMD,acetonitrile,100,-638.696777315416,0.000130629248564563,-638.735724425875,3.58373884455652,6.4192341271173,-638.698936767668,0.000127810614717145,-638.737043502446,3.80851721612492,5.25019814572366,-638.708472963226,0.000121332348013884,-638.744648202786,3.73623533859462,5.10472408389793 -6,mol_23,Family.IIO,0,SMD,acetonitrile,102,-638.702135678139,0.000127283786930464,-638.740085339212,3.61257836978602,6.24946798209258,-638.704949580093,0.000129072085180663,-638.74343242229,3.59645024506954,5.63388095620458,-638.712182387757,0.000124006886354997,-638.749155040924,3.62134710511788,5.50958070076536 +5,mol_15,Family.P5O,0,SMD,acetonitrile,100,-638.696777315416,0.000130629248564563,-638.735724425875,3.58373884455652,6.4192341271173,-638.698936767668,0.000127810614717145,-638.737043502446,3.80851721612492,5.25019814572366,-638.713365675474,0.000122497792416316,-638.749888392283,3.73623533859462,6.25773797425382 +6,mol_23,Family.IIO,0,SMD,acetonitrile,102,-638.702135678139,0.000127283786930464,-638.740085339212,3.61257836978602,6.24946798209258,-638.70493668523,0.000126220110252567,-638.742569211102,3.59645024506954,5.63569447025547,-638.712182387757,0.000124006886354997,-638.749155040924,3.62134710511788,5.50958070076536 7,mol_24,Family.IIO,0,SMD,acetonitrile,124,-638.704102970373,0.000118720322498001,-638.739499434526,4.58957688878232,6.52569301154148,-638.70156232946,0.000123655758462137,-638.738430293845,4.57019988616966,6.73853166621553,-638.71133067966,0.000115919820257477,-638.74589217407,4.62107425713651,6.59717092315748 8,mol_25,Family.IIO,0,SMD,acetonitrile,110,-638.702209241421,0.000122497059419191,-638.738731739687,4.04957543192053,6.6280352336145,-638.704847021543,0.00012180092875204,-638.74116196845,4.03185264164974,5.57854598222908,-638.711429417559,0.000121422450048848,-638.747631521041,4.02338923554247,6.26570125653576 9,mol_26,Family.IIO,0,SMD,acetonitrile,118,-638.705970814026,0.000118219885603995,-638.741218072919,4.65450320154539,6.15524558264387,-638.704743641783,0.000118652158589302,-638.740119782866,4.64658586028656,6.08442308343197,-638.710138559921,0.000126564323586672,-638.747873712998,4.67972769799702,6.86721911040366 @@ -13,7 +13,7 @@ 11,mol_33,Family.IIO,0,SMD,acetonitrile,146,-638.702922423832,0.000118866237693202,-638.7383623926,4.63048565420409,6.39869013216205,-638.700534370723,0.000131755794971405,-638.739817360994,4.63826615680571,6.22020084575009,-638.712322462879,0.000115400246862664,-638.746729046482,4.64544600025536,6.55111812833774 12,mol_36,Family.APO,0,SMD,acetonitrile,128,-638.706148347874,0.000119810892821478,-638.741869965569,4.12911544515101,6.08646247596771,-638.703149376093,0.000127317567247812,-638.741109108768,4.12188103311071,6.364831940224,-638.71257195439,0.000123199959836759,-638.749304022416,4.08391939537073,5.65648167112863 13,mol_51,Family.APO,0,SMD,acetonitrile,136,-638.710020025713,0.000112998351819983,-638.743710484308,4.52857396563523,5.16860480489756,-638.702315744757,0.000128378035775579,-638.740591656123,4.50428881920909,6.22229576402619,-638.710839887581,0.000129644678831163,-638.749493448575,4.46690321293479,6.74395450929851 -14,mol_54,Family.APO,0,SMD,acetonitrile,150,-638.704838543639,0.000120488848294763,-638.740762293758,4.61241754586015,6.05662178328672,-638.702870713275,0.000123155890265397,-638.739589641958,4.62448409725085,6.78187731624225,-638.709906884799,0.000120897299507159,-638.745952414647,4.63109775850308,6.74419322928724 +14,mol_54,Family.APO,0,SMD,acetonitrile,150,-638.710863475454,0.000119415383080444,-638.74646717192,4.61241754586015,5.18911159366226,-638.705753258083,0.000117332316779598,-638.740735888331,4.62448409725085,6.23654886898595,-638.709906884799,0.000120897299507159,-638.745952414647,4.63109775850308,6.74419322928724 15,mol_55,Family.APO,0,SMD,acetonitrile,172,-638.71265658086,0.00011055433269303,-638.745618355153,4.67549945479202,5.11389520102741,-638.706698249339,0.000119898005715367,-638.742445839743,4.68022582128044,6.22565064359254,-638.709811459627,0.00012681279098074,-638.747620693258,4.62184891049971,6.85369742353062 16,mol_58,Family.P5O,0,SMD,acetonitrile,98,-638.701769719149,0.000121578493591781,-638.738018347013,3.66367981576631,6.15582968201074,-638.703915797969,0.00013015374646726,-638.742721137479,3.65458910099573,6.61784703009874,-638.720836447973,0.00012471384381029,-638.758019880505,3.64174099474412,6.46620210579479 17,mol_59,Family.P5O,0,SMD,acetonitrile,92,-638.700862754657,0.00012659795862329,-638.738607936021,3.62029928118633,6.23466760163737,-638.70272466864,0.000126404121736393,-638.740412057536,3.61270058653128,6.6484072899046,-638.712273210087,0.000117960766901555,-638.747443212739,3.64793342846559,6.49072814296852 @@ -26,12 +26,12 @@ 24,mol_05,Family.P6O,0,SMD,water,102,-638.696219883256,0.000124176935404379,-638.733243236547,3.90906619344877,6.24124227717103,-638.693928662493,0.000125874422869491,-638.731458121672,3.90708383663575,6.70056991332027,-638.690781181871,0.000122558283361979,-638.727321934055,3.90682746743321,4.90011177372185 25,mol_06,Family.P6O,0,SMD,water,94,-638.69595770447,0.000128530143562459,-638.734278966773,3.30938634451751,5.30926975395759,-638.696664721753,0.000120637968529596,-638.73263293207,3.30412313119527,6.51924906553981,-638.68986672917,0.00012245699277622,-638.726377281566,3.3393541729491,5.1046427465778 26,mol_07,Family.P6O,0,SMD,water,140,-638.697602605284,0.000120808675658546,-638.733621711931,4.27088593761179,6.11374377547943,-638.69673181803,0.000122539669716047,-638.733267020556,4.47019670139806,5.56748370104358,-638.688945703419,0.000121787143474085,-638.725256540246,4.46329851960169,5.50306521710668 -27,mol_08,Family.P6O,0,SMD,water,108,-638.696113494932,0.000123888505294208,-638.733050852786,4.06365081473454,6.02069399149063,-638.693428291484,0.000141931649907229,-638.735745212903,4.04689968745396,6.60199131770123,-638.688848031112,0.000122442468158455,-638.725354252994,4.05597930895716,5.37558941130773 +27,mol_08,Family.P6O,0,SMD,water,108,-638.696113494932,0.000123888505294208,-638.733050852786,4.06365081473454,6.02069399149063,-638.699921926135,0.000120042649464133,-638.735712642073,4.04689968745396,4.86803167798092,-638.688848031112,0.000122442468158455,-638.725354252994,4.05597930895716,5.37558941130773 28,mol_09,Family.P6O,0,SMD,water,130,-638.69910740917,0.000118699472094329,-638.734497656775,4.05360238562121,5.50867196318047,-638.696490117631,0.000121472292765499,-638.732707081719,4.04179844872025,5.46736159312519,-638.684721243654,0.000122787121544826,-638.721330223942,4.04648431523771,6.8170365150055 29,mol_10,Family.P6O,0,SMD,water,130,-638.701946435929,0.000111475082697009,-638.735182731835,4.15849693645756,5.40359086741025,-638.700237497222,0.00011509960428784,-638.73455444424,4.15948736569253,5.13236889176283,-638.687976866283,0.000125012451842303,-638.7252493288,4.1554028769963,5.90410966660255 30,mol_11,Family.P6O,1,SMD,water,94,-638.699855688077,0.000119443830672544,-638.735467866192,3.37117869152738,6.07717903063474,-638.698792453433,0.000126555333782168,-638.7365249262,3.36471247648976,6.34007905101203,-638.692847202701,0.000120223733050622,-638.728691908711,3.36473446951686,5.17977438204879 31,mol_12,Family.P6O,0,SMD,water,92,-638.697057113131,0.00011967105457809,-638.732737038053,3.32624556746905,5.37929018952084,-638.698489371222,0.000119787521676794,-638.73420402081,3.31155693327745,4.72917508433004,-638.691842692767,0.000123877729662468,-638.728776837866,3.34211946784126,4.88422083239028 -32,mol_13,Family.P6O,0,SMD,water,84,-638.696425755285,0.000122479563651443,-638.732943037188,3.28493202778644,5.26330342513988,-638.696729549203,0.000127710452173027,-638.734806420518,3.29640792953713,4.98881393565519,-638.695483321954,0.000126585693094849,-638.73322484635,3.3426060991272,5.17119300389735 +32,mol_13,Family.P6O,0,SMD,water,84,-638.696425755285,0.000122479563651443,-638.732943037188,3.28493202778644,5.26330342513988,-638.696729549203,0.000127710452173027,-638.734806420518,3.29640792953713,4.98881393565519,-638.695913113069,0.000127312008879254,-638.733871188516,3.3426060991272,5.0488118322431 33,mol_14,Family.P5O,0,SMD,water,78,-638.694397674701,0.000126836362057397,-638.732213936049,3.27382959619082,5.40610363200025,-638.694951261696,0.000125584395037023,-638.732394249076,3.27473202482638,4.6673372529948,-638.693375353178,0.000128375322245309,-638.731650455505,3.23709229101814,4.95534860336261 34,mol_15,Family.P5O,0,SMD,water,100,-638.695217912667,0.00012489283255723,-638.732454710694,3.5736688630572,5.10070019410311,-638.692845811753,0.000118767961127175,-638.728256479363,3.81647135307056,5.35684829757639,-638.695403225799,0.000121880138284098,-638.731741789029,3.73778571603481,5.65487622640677 35,mol_16,Family.P5O,0,SMD,water,86,-638.696535172417,0.000122082231829908,-638.732933989837,3.26773570594221,4.96713252146491,-638.691451167588,0.000129457048581893,-638.730048786623,3.26347554063171,6.04012177668675,-638.691581618316,0.000127457421138268,-638.729583048428,3.23586999801747,5.96833023346762 @@ -40,43 +40,42 @@ 38,mol_19,Family.P5O,0,SMD,water,132,-638.694804830773,0.000115832226882089,-638.729340209218,4.20439476310829,5.30430109800002,-638.691543006077,0.000118113732404995,-638.726758615393,4.19188068754572,5.3594484027833,-638.694503442252,0.000124340816253366,-638.731575656618,4.32615950086574,6.67687748714412 39,mol_20,Family.P5O,0,SMD,water,122,-638.684986891413,0.000121397950748405,-638.721181690429,3.80572575679746,6.61621509895879,-638.686597706808,0.000118204232124686,-638.721840298616,3.80755147565832,5.3576347858744,-638.691133396786,0.000126037772596914,-638.728711558686,3.81211340901852,5.70672178362871 40,mol_21,Family.P5O,1,SMD,water,86,-638.700899794284,0.000108313666238729,-638.733193513873,3.26833966762406,4.68055002737124,-638.701724189397,0.000116812341320201,-638.736551788962,3.23921612308815,4.53681326271231,-638.699347637886,0.000122014431726165,-638.735726240705,3.23350715583864,5.13988660073963 -41,mol_22,Family.P5O,0,SMD,water,78,-638.696199371459,0.000122077352336278,-638.732596734058,3.23684041339757,4.67235051003507,-638.694996668953,0.000122404902720242,-638.731491690699,3.22926600741787,4.60815656896326,-638.695474384121,0.000125799714476787,-638.732981568992,3.17900656632826,4.86726543694008 +41,mol_22,Family.P5O,0,SMD,water,78,-638.695449389746,0.00012859340038947,-638.733789512072,3.23684041339757,4.71395575747841,-638.694996668953,0.000122404902720242,-638.731491690699,3.22926600741787,4.60815656896326,-638.695474384121,0.000125799714476787,-638.732981568992,3.17900656632826,4.86726543694008 42,mol_23,Family.IIO,0,SMD,water,102,-638.700193221235,0.000116390334424983,-638.734894999443,3.60003256980425,4.97914353769348,-638.697984582816,0.000115874675953101,-638.732532617452,3.60389065500414,5.66277510832028,-638.694043910661,0.000126428850235211,-638.731738672359,3.61874055725326,6.00940852650988 43,mol_24,Family.IIO,0,SMD,water,124,-638.699364835026,0.00011743949400744,-638.734379420165,4.5780588711069,6.56575484246947,-638.696288309939,0.00012741177938943,-638.734276131963,4.57531548290755,6.80438018604984,-638.694890780574,0.000125517580736396,-638.732313847271,4.61712714435498,6.55898233957194 44,mol_25,Family.IIO,0,SMD,water,110,-638.700294049813,0.000121072094040803,-638.736391694651,4.04528514790856,6.21098655858387,-638.699261040424,0.000118097268510402,-638.734471741031,4.01832808569626,5.43871119172856,-638.696590513338,0.000121126162170109,-638.732704278589,4.0135152665075,6.18775281689292 45,mol_26,Family.IIO,0,SMD,water,118,-638.700971874108,0.000114325629981623,-638.735058060687,4.64707141960437,6.10442675163489,-638.699053249495,0.000113045820703959,-638.732757860937,4.65879695341169,5.93726877476131,-638.69474636615,0.000128053242992658,-638.732925440549,4.68663430420182,6.74019281135437 46,mol_27,Family.IIO,0,SMD,water,110,-638.699830426783,0.00012175892114439,-638.736132849122,3.94413723237339,6.20613233589378,-638.699070327455,0.000117673094011214,-638.734154560434,3.9390331485716,5.2407251889063,-638.695415637158,0.000131279198985734,-638.734556530335,3.98019933445928,5.88752534273523 -47,mol_28,Family.IIO,0,SMD,water,156,-638.70188933133,0.000124373597470173,-638.738971319416,5.00972614999887,6.51010991959734,-638.694671131635,0.000131262663166491,-638.733807094658,5.00429743949111,6.86529495665636,-638.696637406988,0.000129599085472556,-638.735277374322,5.06679797193711,7.08618819331224 +47,mol_28,Family.IIO,0,SMD,water,156,-638.70188933133,0.000124373597470173,-638.738971319416,5.00972614999887,6.51010991959734,-638.698227879686,0.000123298777195907,-638.734989410107,5.00429743949111,7.11405279828918,-638.696637406988,0.000129599085472556,-638.735277374322,5.06679797193711,7.08618819331224 48,mol_29,Family.IIO,0,SMD,water,124,-638.700502232858,0.000124672266599036,-638.737673269144,4.29907703919012,5.27325099293844,-638.696468440034,0.000127297743533265,-638.734422262268,4.29444573471139,6.55320864634999,-638.694394818282,0.000118858913245953,-638.729832603267,4.23505595307039,6.43209380107405 -49,mol_30,Family.IIO,0,SMD,water,146,-638.699080259974,0.000121060542519877,-638.735174460727,4.321985817716,5.77139615815444,-638.697630330592,0.000123525411718171,-638.734459432096,4.32177487180442,6.17319810438033,-638.693640567047,0.000119567911241294,-638.729289739783,4.35132193646759,5.94308025428938 +49,mol_30,Family.IIO,0,SMD,water,146,-638.701145224167,0.000125710089192881,-638.73862568726,4.321985817716,5.23436009746467,-638.697630330592,0.000123525411718171,-638.734459432096,4.32177487180442,6.17319810438033,-638.699162802001,0.000119674469730378,-638.734843745151,4.35132193646759,5.14653536200328 50,mol_31,Family.IIO,0,SMD,water,146,-638.700843321651,0.00011482491730634,-638.735078370746,4.61009857081325,6.50443912263036,-638.700154279269,0.000121310428182744,-638.736322983432,4.6009698015665,5.91807297326329,-638.697888844809,0.000121808375939014,-638.734206012096,4.62024587000981,6.12913560113105 51,mol_32,Family.IIO,0,SMD,water,146,-638.700512157718,0.000120370706240321,-638.736400683784,4.57149916617225,5.552095404318,-638.698434960415,0.000119904448138279,-638.734184471628,4.56747048305568,6.02130536463035,-638.693338762787,0.000132242626891096,-638.732766901994,4.5779205286081,6.62857133496897 52,mol_33,Family.IIO,0,SMD,water,146,-638.699836747653,0.000118866089383923,-638.735276672203,4.63060607615212,6.51520339281889,-638.698249876605,0.000114405760485787,-638.732359954093,4.64039578697127,6.68455895661203,-638.698300858039,0.000123174601431937,-638.735025365456,4.65278489164548,6.47288799857479 53,mol_34,Family.IIO,0,SMD,water,118,-638.700637486582,0.000122168541615041,-638.737062037265,4.6936103054596,6.26325860552337,-638.699742739735,0.000120196131270065,-638.735579216273,4.70507542817828,6.20504030434084,-638.695800584354,0.000123561781098013,-638.732640529388,4.23780741728016,6.88281811013264 -54,mol_35,Family.IIO,1,SMD,water,110,-638.70316437588,0.000113194147659968,-638.736913211005,4.0540988952302,5.33385480427038,-638.699037318295,0.000114241870411457,-638.733098531958,4.04360687743706,5.89111976505428,-638.701124650631,0.000118764204089797,-638.73653419808,4.06504062322419,6.26489309862055 -55,mol_36,Family.APO,0,SMD,water,128,-638.700222464433,0.000122102075096716,-638.736627198123,4.12764896552243,5.8845157503618,-638.699099910621,0.000119790696228731,-638.734815506702,4.14158013568984,5.74814920716545,-638.700135011762,0.000118156492003297,-638.735363369853,4.13165338511108,5.23588325474976 +54,mol_35,Family.IIO,1,SMD,water,110,-638.70316437588,0.000113194147659968,-638.736913211005,4.0540988952302,5.33385480427038,-638.704167029229,0.00010810505544486,-638.73639855151,4.04360687743706,5.28108230714432,-638.701124650631,0.000118764204089797,-638.73653419808,4.06504062322419,6.26489309862055 +55,mol_36,Family.APO,0,SMD,water,128,-638.705714420847,0.000115469589506508,-638.740141678959,4.12764896552243,4.99846084666671,-638.699099910621,0.000119790696228731,-638.734815506702,4.14158013568984,5.74814920716545,-638.700135011762,0.000118156492003297,-638.735363369853,4.13165338511108,5.23588325474976 56,mol_37,Family.APO,0,SMD,water,150,-638.700985923888,0.000117856694041526,-638.736124897216,4.57780004453106,5.30240909737347,-638.699547630534,0.000119468707786357,-638.735167225761,4.61589282940579,5.70265142591706,-638.700946469557,0.000119079597948033,-638.736450051685,4.61245935896863,6.50837230344702 57,mol_38,Family.APO,0,SMD,water,150,-638.70601050756,0.000117152856466689,-638.740939631716,5.20696062232981,5.25933437641464,-638.695160977541,0.000122142042528836,-638.731577627521,5.18245417972162,6.30999753945273,-638.696205404635,0.000130279582120935,-638.735048262045,5.00162784600443,6.44552079862886 58,mol_39,Family.APO,0,SMD,water,150,-638.705067944193,0.000120559999617091,-638.741012908079,5.09976885218033,5.24194840669079,-638.701835743745,0.000107875727388164,-638.733998891866,5.09301939666688,5.98376207175512,-638.701700323854,0.000115503326557252,-638.736137640667,5.11159295908086,5.93616086006165 59,mol_40,Family.APO,0,SMD,water,172,-638.699512804342,0.000125618218346224,-638.736965876142,5.19380754586539,6.66133724755133,-638.696124953996,0.000120701916721562,-638.732112230466,5.09829481371372,6.81155021896089,-638.693220351427,0.000121955419172458,-638.729581359654,5.16564134192714,6.58672848960207 60,mol_41,Family.APO,0,SMD,water,172,-638.698745222792,0.00012501213993736,-638.736017592314,5.09072370209405,6.36246608209151,-638.696856135044,0.000125086016108984,-638.734150530747,5.04782875297463,7.19921905059343,-638.702106037515,0.000110226699860541,-638.734970128078,5.06156987551372,5.62284332320795 61,mol_42,Family.APO,0,SMD,water,172,-638.704808649964,0.000119060510949095,-638.740306541303,5.07657177338465,5.19904733595664,-638.696322160129,0.000120193766688935,-638.732157931667,5.11657971144486,7.08274598767056,-638.695752882997,0.000131786000162721,-638.735044878945,5.00209377762386,7.43019422410227 -62,mol_43,Family.APO,0,SMD,water,172,-638.698644525295,0.000119290419170635,-638.73421096377,5.46830476949954,5.86575851297202,-638.697757468626,0.000127648735096836,-638.735815938995,5.48504608816475,5.96696869178677,-638.695081948739,0.000123563801611516,-638.731922496189,5.68077322878357,7.23792000259728 -63,mol_44,Family.APO,0,SMD,water,172,,,,,,-638.701625000494,0.000123810914264496,-638.738539224582,5.41108050883563,6.08428268672899,,,,, -64,mol_45,Family.APO,0,SMD,water,172,-638.700266244536,0.000124630287785529,-638.737424764839,5.20579179644397,6.57363189380348,-638.695584160346,0.000126093322589615,-638.733178884476,4.90446525257572,6.97187237900877,-638.693392594569,0.000127192870436817,-638.73131514889,4.97985309083735,7.16639085055037 +62,mol_43,Family.APO,0,SMD,water,172,-638.701415335829,0.000120945241025208,-638.737475159441,5.46830476949954,5.88191288605883,-638.697757468626,0.000127648735096836,-638.735815938995,5.48504608816475,5.96696869178677,-638.701568956087,0.000111842890986579,-638.734914914034,5.68077322878357,5.62661979666264 +64,mol_45,Family.APO,0,SMD,water,172,-638.706710463539,0.000118452932666028,-638.742027205414,5.20579179644397,5.16235188391956,-638.695584160346,0.000126093322589615,-638.733178884476,4.90446525257572,6.97187237900877,-638.693392594569,0.000127192870436817,-638.73131514889,4.97985309083735,7.16639085055037 65,mol_46,Family.APO,0,SMD,water,172,-638.706509789565,0.000111811120880087,-638.739846275256,5.13893564898702,5.18114124685777,-638.694211123055,0.000115286482448879,-638.728583787797,5.16586873464697,7.10928729886777,-638.694472353874,0.000123402743472298,-638.731264881841,5.15108805707995,7.22105585032478 66,mol_47,Family.APO,0,SMD,water,172,-638.706521773858,0.000115566153188059,-638.740977822431,5.21518488903053,5.560168813278,-638.696677419844,0.00012656071318214,-638.734411496479,5.22269932676698,6.85994671214883,-638.700640621867,0.000129023514830938,-638.739108982814,5.55292741692729,6.45821502948773 67,mol_48,Family.APO,0,SMD,water,172,-638.703375415797,0.000106487576560978,-638.735124686749,5.12306184688556,5.76078055845996,-638.703884205046,0.000108799333378632,-638.736322726293,5.13027782886867,6.05539929794291,-638.703597575966,0.000113878225872589,-638.737550369009,4.78981858909083,6.14624957901795 -68,mol_49,Family.APO,0,SMD,water,136,-638.69815901295,0.000126794078448487,-638.735962667439,4.12854210728349,6.0389228779314,-638.700463250254,0.000116382623736855,-638.735162729521,4.14245141032978,5.02675323157375,-638.702061696249,0.000117096214654892,-638.736973932648,4.13913147787968,5.55145115481036 +68,mol_49,Family.APO,0,SMD,water,136,-638.702831097054,0.00011386526491673,-638.736780025789,4.12854210728349,5.00829258631617,-638.700808113041,0.000116779908418492,-638.735626042736,4.14245141032978,5.10772240120946,-638.702061696249,0.000117096214654892,-638.736973932648,4.13913147787968,5.55145115481036 69,mol_50,Family.APO,0,SMD,water,136,-638.700241117542,0.000114078384525036,-638.734253587888,4.56463442307549,5.88062357660821,-638.695944083922,0.000128740981119738,-638.734328207443,4.5214950639136,6.53484861381797,-638.696181079231,0.000126758117107028,-638.733974011847,4.56930166789311,6.27360539239959 70,mol_51,Family.APO,0,SMD,water,136,-638.705676146338,0.000120666045677274,-638.741652727857,4.52278219749355,4.97022193070377,-638.700583605686,0.000117866246541511,-638.735725427092,4.50320328075246,5.44843412758368,-638.700380742745,0.000116587297491824,-638.735141245492,4.48537124437374,5.22042513376979 -71,mol_52,Family.APO,0,SMD,water,150,-638.699262200209,0.00013049196574466,-638.738168379795,4.11209485648962,5.60480467981255,-638.695662982837,0.000124132311921637,-638.732673031636,4.11812011069462,5.96478159223476,-638.701400212756,0.000118858163190168,-638.736837774112,4.11707548683883,5.2042681839564 -72,mol_53,Family.APO,0,SMD,water,150,-638.701491798597,0.000120161192358138,-638.737317858098,4.74085710628633,5.87730643196286,-638.700863426912,0.000114577591682405,-638.735024735872,4.7094306174863,5.29098855165612,-638.700632108993,0.000111637185093541,-638.733916735729,4.67876017845047,5.33494527722865 +71,mol_52,Family.APO,0,SMD,water,150,-638.699262200209,0.00013049196574466,-638.738168379795,4.11209485648962,5.60480467981255,-638.701600919257,0.000116052473455501,-638.736201964218,4.11812011069462,5.37428326640221,-638.701131952256,0.000118538036589925,-638.736474067866,4.11707548683883,5.16156957963125 +72,mol_53,Family.APO,0,SMD,water,150,-638.706809215549,0.000118606507068003,-638.742171745631,4.74085710628633,5.01192234007786,-638.700863426912,0.000114577591682405,-638.735024735872,4.7094306174863,5.29098855165612,-638.700632108993,0.000111637185093541,-638.733916735729,4.67876017845047,5.33494527722865 73,mol_54,Family.APO,0,SMD,water,150,-638.703591285747,0.000109810349103842,-638.736331241332,4.6278277758901,5.13987268208673,-638.701625323041,0.000114883735585477,-638.735877908806,4.63501242032709,5.82678425838081,-638.700627421939,0.00011596972949393,-638.735203796788,4.65267302512454,5.67083331033173 74,mol_55,Family.APO,0,SMD,water,172,-638.707915987447,0.000108303076233229,-638.740206549626,4.67364359583287,5.10531180308378,-638.70253798394,0.000126701106754913,-638.740313918919,4.68208272363367,5.96549082536218,-638.701837838748,0.000119186758127508,-638.737373370684,4.67280221391621,5.86766019386249 75,mol_56,Family.P5O,0,SMD,water,100,-638.697449849423,0.000125096964604855,-638.73474750942,3.79898649388476,5.78892174436062,-638.696531495495,0.00012053524097463,-638.732469077591,3.84592518447493,5.61405056788806,-638.705027058958,0.000128817078166011,-638.743433870813,3.87913419899393,6.59831593228722 76,mol_57,Family.P5O,0,SMD,water,94,-638.695719136044,0.000123392800300593,-638.732508699453,3.57153545753553,5.89503132546021,-638.699349480897,0.000126281926689593,-638.737000437339,3.54225655495318,4.67414082375103,-638.698027009469,0.000129266821893719,-638.736567912416,3.6026090312843,5.72139030304685 77,mol_58,Family.P5O,0,SMD,water,98,-638.697724786116,0.000120089217530779,-638.733529386323,3.66553405297637,6.35955785277763,-638.697668923938,0.000122144144051607,-638.734086200486,3.65238764774302,6.53488199381589,-638.705367963672,0.000117708618762591,-638.740462788356,3.63958325741259,6.46109429182378 -78,mol_59,Family.P5O,0,SMD,water,92,-638.697433317447,0.000114270213144987,-638.731502981496,3.62579059550545,6.31409843471911,-638.695622738517,0.000123554136818053,-638.732460404409,3.62375842208835,5.66195364543656,-638.696407838051,0.000125149747745849,-638.733721235341,3.6459060657852,6.61266018183009 +78,mol_59,Family.P5O,0,SMD,water,92,-638.697433317447,0.000114270213144987,-638.731502981496,3.62579059550545,6.31409843471911,-638.696672071283,0.000120665270483801,-638.732648421678,3.62375842208835,6.59452859726505,-638.696407838051,0.000125149747745849,-638.733721235341,3.6459060657852,6.61266018183009 79,mol_60,Family.IIO,0,SMD,water,136,-638.700141123774,0.000123119668657479,-638.736849252985,4.00609484185769,6.3252600364296,-638.696522661617,0.000124513062110823,-638.733646231085,4.00091299486569,6.42392822620872,-638.695385553145,0.000126044735447919,-638.732965791019,4.01409669357379,6.19296466584931 80,mol_61,Family.P6O,0,SMD,water,120,-638.695738309907,0.000120212359867688,-638.731579625002,3.3092876864644,5.56676947505297,-638.694362687936,0.000132473958807051,-638.733859798754,3.30268482491195,5.89110383489844,-638.686398170813,0.000118791978972194,-638.721815999344,3.3378642983248,5.03383187832872 diff --git a/data/Data_pot.csv b/data/Data_pot.csv index 2697d63..19b5565 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,5.2735414079184,2.45859022659554,3.33033116108693,3.3087954325859,3.34491793685276 +4,mol_12,Family.P6O,0,0.5,,2.833,3.2454,-1.9312,wB97XD/6-311+G(d),False,False,SMD,acetonitrile,5.2735414079184,2.45859022659554,3.32851691813039,3.3087954325859,3.34491793685276 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 2e53851..d43b6de 100644 --- a/nitroxides_SI.tex +++ b/nitroxides_SI.tex @@ -159,26 +159,26 @@ \hline & $a_{\ce{N+}}$ & $a_{\ce{N^.}}$ & $a_{\ce{N-}}$ & $E^0_{abs}(\ce{N+}|\ce{N^.})$ & $E^0_{abs}(\ce{N^.}|\ce{N-})$\\ \hline - 2 & 3.33 & 3.30 & 3.35 & 4.99 & 2.32\\ - 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 & 5.27 & 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\\ - 25 & 4.05 & 4.03 & 4.02 & 5.19 & 2.30\\ - 26 & 4.65 & 4.65 & 4.68 & 5.22 & 2.31\\ - 27 & 3.95 & 3.94 & 3.98 & 5.23 & 2.32\\ - 33 & 4.63 & 4.64 & 4.65 & 5.28 & 2.42\\ - 36 & 4.13 & 4.12 & 4.08 & 5.19 & 2.51\\ - 51 & 4.53 & 4.50 & 4.47 & 5.12 & 2.47\\ - 54 & 4.61 & 4.62 & 4.63 & 5.33 & 2.58\\ - 55 & 4.68 & 4.68 & 4.62 & 5.40 & 2.68\\ - 58 & 3.66 & 3.65 & 3.64 & 5.24 & 2.12\\ - 59 & 3.62 & 3.61 & 3.65 & 5.14 & 2.27\\ - 60 & 4.01 & 3.99 & 4.02 & 5.28 & 2.36\\ - 61 & 3.31 & 3.30 & 3.34 & 5.15 & 2.42\\ +2 & 3.33 & 3.30 & 3.35 & 4.99 & 2.32\\ +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 & 5.27 & 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\\ +25 & 4.05 & 4.03 & 4.02 & 5.19 & 2.30\\ +26 & 4.65 & 4.65 & 4.68 & 5.22 & 2.31\\ +27 & 3.95 & 3.94 & 3.98 & 5.23 & 2.32\\ +33 & 4.63 & 4.64 & 4.65 & 5.28 & 2.42\\ +36 & 4.13 & 4.12 & 4.08 & 5.19 & 2.51\\ +51 & 4.53 & 4.50 & 4.47 & 5.12 & 2.47\\ +54 & 4.61 & 4.62 & 4.63 & 5.33 & 2.58\\ +55 & 4.68 & 4.68 & 4.62 & 5.40 & 2.68\\ +58 & 3.66 & 3.65 & 3.64 & 5.24 & 2.12\\ +59 & 3.62 & 3.61 & 3.65 & 5.14 & 2.27\\ +60 & 4.01 & 3.99 & 4.02 & 5.28 & 2.36\\ +61 & 3.31 & 3.30 & 3.34 & 5.15 & 2.42\\ \hline \end{longtblr} @@ -289,7 +289,7 @@ 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 & --- & --- & 4.009 & 18.8 & & 3.830 & 34.4 & 4.433 & 27.6 \\ +12 & --- & --- & 4.010 & 14.2 & & 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 \\ @@ -297,7 +297,7 @@ 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 & --- & --- \\ +20 & 4.182 & 54.5 & --- & --- & & 3.898 & 25.6 & 6.681 & 22.8 \\ 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 \\ @@ -325,11 +325,11 @@ 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 \\ +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 & --- & --- \\ +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 & 4.106 & 23.6 & & 4.783 & 17.4 & 5.566 & 2.2 \\ +52 & 3.942 & 19.6 & 3.995 & 11.8 & & 4.783 & 17.4 & 5.566 & 2.2 \\ 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 \\ @@ -350,7 +350,7 @@ & $d_f$ & $\Delta{G}_{cplx,f}^\star$ & $d_b$ & $\Delta{G}_{cplx,b}^\star$ && $d_f$ & $\Delta{G}_{cplx,f}^\star$ & $d_b$ & $\Delta{G}_{cplx,b}^\star$\\ \hline 2 & 3.861 & 20.3 & 4.083 & 16.3 & & 3.310 & 11.9 & 3.234 & 17.6 \\ -3 & 3.870 & 18.9 & 4.078 & 17.7 & & 3.323 & 11.8 & 3.245 & 11.2 \\ +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 \\ @@ -391,7 +391,7 @@ 9 & 4.54 & 24.2 & & 6.13 & 34.2 & & 5.04 & 49.1\\ 10 & 4.91 & 19.2 & & 5.48 & 31.5 & & 5.20 & 41.4\\ 11 & 4.16 & 8.6 & & 5.47 & 24.8 & & 4.93 & 34.0\\ -12 & 3.73 & 20.3 & & 4.99 & 21.6 & & 4.95 & 29.0\\ +12 & 3.72 & 15.7 & & 4.99 & 21.6 & & 4.95 & 29.0\\ 13 & 4.28 & 22.2 & & 5.08 & 20.6 & & 5.13 & 16.1\\ 14 & 3.97 & 20.5 & & 4.71 & 22.3 & & 4.65 & 18.5\\ 15 & 4.99 & 28.2 & & 5.14 & 20.3 & & 5.36 & 15.3\\ @@ -399,7 +399,7 @@ 17 & 5.15 & 18.6 & & 5.87 & 15.9 & & 5.24 & 10.0\\ 18 & 4.23 & 22.9 & & 4.94 & 22.3 & & 4.95 & 26.3\\ 19 & 5.39 & 36.7 & & 5.43 & 35.2 & & 5.26 & 18.3\\ -20 & 4.58 & 56.0 & & 5.53 & 52.8 & & 5.91 & 27.0\\ +20 & 4.58 & 56.0 & & 5.53 & 52.8 & & 4.90 & 24.2\\ 21 & 4.28 & 15.9 & & 5.34 & 24.3 & & 5.32 & 15.2\\ 22 & 3.94 & 21.6 & & 4.53 & 22.2 & & 4.40 & 17.0\\ 23 & 4.52 & 20.3 & & 5.74 & 21.7 & & 4.78 & 9.6\\ @@ -416,7 +416,7 @@ 34 & 4.71 & 18.3 & & 6.83 & 15.4 & & 4.74 & 8.7\\ 35 & 4.45 & 12.1 & & 6.17 & 20.5 & & 4.69 & 11.7\\ 36 & 4.14 & 17.9 & & 5.71 & 19.2 & & 4.64 & 6.0\\ -37 & 4.56 & 18.7 & & 6.38 & 18.3 & & 4.72 & 2.9\\ +37 & 4.56 & 18.6 & & 6.38 & 18.3 & & 4.72 & 2.9\\ 38 & 5.01 & 17.4 & & 6.75 & 24.8 & & 4.99 & -0.7\\ 39 & 5.13 & 16.0 & & 5.59 & 19.4 & & 7.28 & 18.9\\ 40 & 5.20 & 13.5 & & 7.05 & 26.9 & & 5.77 & 17.3\\ @@ -431,7 +431,7 @@ 49 & 5.54 & 19.3 & & 4.89 & 13.9 & & 4.83 & -1.1\\ 50 & 4.64 & 19.3 & & 5.55 & 20.8 & & 6.53 & 19.1\\ 51 & 4.52 & 17.3 & & 4.83 & 18.3 & & 4.63 & 6.5\\ -52 & 5.61 & 21.2 & & 4.63 & 9.9 & & 4.63 & 3.6\\ +52 & 4.12 & 13.2 & & 4.63 & 9.9 & & 4.63 & 3.6\\ 53 & 4.75 & 15.2 & & 5.43 & 23.5 & & 4.64 & 8.6\\ 54 & 4.66 & 17.9 & & 6.22 & 21.0 & & 4.68 & 0.2\\ 55 & 6.10 & 19.0 & & 6.32 & 18.2 & & 4.73 & -0.7\\ @@ -454,7 +454,7 @@ 2 & 3.78 & 21.1 & & 5.09 & 25.3 & & 4.74 & 16.1\\ 3 & 3.78 & 22.3 & & 6.07 & 30.7 & & 4.71 & 15.2\\ 4 & 3.77 & 19.2 & & 5.48 & 24.8 & & 5.24 & 16.0\\ -6 & 3.85 & 19.1 & & 5.41 & 2028977.9 & & 4.90 & 14.0\\ +6 & 3.85 & 19.1 & & --- & --- & & 4.90 & 14.0\\ 12 & 3.72 & 15.5 & & 5.03 & 28.4 & & 4.96 & 2.3\\ 15 & 5.08 & 31.2 & & 5.22 & 24.9 & & 5.16 & -2.6\\ 23 & 4.10 & 25.4 & & 5.61 & 23.8 & & 5.56 & -4.8\\ @@ -494,12 +494,12 @@ 5 & 6.24 & 42.7 & & 6.70 & 47.2 & & 4.90 & 58.1\\ 6 & 5.31 & 40.0 & & 6.52 & 44.1 & & 5.10 & 60.7\\ 7 & 6.11 & 41.6 & & 5.57 & 42.4 & & 5.50 & 63.5\\ - 8 & 6.02 & 43.2 & & 6.60 & 35.9 & & 5.38 & 63.3\\ + 8 & 6.02 & 43.2 & & 4.87 & 36.0 & & 5.38 & 63.3\\ 9 & 5.51 & 39.3 & & 5.47 & 43.9 & & 6.82 & 74.0\\ 10 & 5.40 & 37.5 & & 5.13 & 39.0 & & 5.90 & 63.6\\ 11 & 6.08 & 37.7 & & 6.34 & 34.1 & & 5.18 & 54.4\\ 12 & 5.38 & 44.0 & & 4.73 & 40.0 & & 4.88 & 54.4\\ - 13 & 5.26 & 43.5 & & 4.99 & 38.4 & & 5.17 & 42.7\\ + 13 & 5.26 & 43.5 & & 4.99 & 38.4 & & 5.05 & 41.0\\ 14 & 5.41 & 45.4 & & 4.67 & 44.7 & & 4.96 & 46.9\\ 15 & 5.10 & 44.7 & & 5.36 & 55.6 & & 5.65 & 46.6\\ 16 & 4.97 & 43.5 & & 6.04 & 50.9 & & 5.97 & 52.4\\ @@ -508,44 +508,44 @@ 19 & 5.30 & 52.8 & & 5.36 & 59.5 & & 6.68 & 47.0\\ 20 & 6.62 & 74.4 & & 5.36 & 72.4 & & 5.71 & 54.6\\ 21 & 4.68 & 43.3 & & 4.54 & 33.9 & & 5.14 & 36.0\\ - 22 & 4.67 & 44.3 & & 4.61 & 47.1 & & 4.87 & 43.4\\ + 22 & 4.71 & 41.2 & & 4.61 & 47.1 & & 4.87 & 43.4\\ 23 & 4.98 & 38.3 & & 5.66 & 44.3 & & 6.01 & 46.7\\ 24 & 6.57 & 39.7 & & 6.80 & 39.8 & & 6.56 & 45.1\\ 25 & 6.21 & 34.4 & & 5.44 & 39.2 & & 6.19 & 44.1\\ 26 & 6.10 & 37.8 & & 5.94 & 43.7 & & 6.74 & 43.5\\ 27 & 6.21 & 35.1 & & 5.24 & 40.1 & & 5.89 & 39.2\\ - 28 & 6.51 & 27.6 & & 6.87 & 41.0 & & 7.09 & 37.3\\ + 28 & 6.51 & 27.6 & & 7.11 & 37.9 & & 7.09 & 37.3\\ 29 & 5.27 & 30.9 & & 6.55 & 39.4 & & 6.43 & 51.6\\ - 30 & 5.77 & 37.5 & & 6.17 & 39.3 & & 5.94 & 53.0\\ + 30 & 5.23 & 28.4 & & 6.17 & 39.3 & & 5.15 & 38.3\\ 31 & 6.50 & 37.8 & & 5.92 & 34.4 & & 6.13 & 40.1\\ 32 & 5.55 & 34.3 & & 6.02 & 40.0 & & 6.63 & 43.9\\ 33 & 6.52 & 37.3 & & 6.68 & 44.8 & & 6.47 & 37.9\\ 34 & 6.26 & 32.6 & & 6.21 & 36.3 & & 6.88 & 44.3\\ - 35 & 5.33 & 33.3 & & 5.89 & 43.0 & & 6.26 & 33.8\\ - 36 & 5.88 & 33.8 & & 5.75 & 38.3 & & 5.24 & 37.0\\ + 35 & 5.33 & 33.3 & & 5.28 & 34.3 & & 6.26 & 33.8\\ + 36 & 5.00 & 24.4 & & 5.75 & 38.3 & & 5.24 & 37.0\\ 37 & 5.30 & 35.0 & & 5.70 & 37.4 & & 6.51 & 34.2\\ 38 & 5.26 & 22.3 & & 6.31 & 46.8 & & 6.45 & 37.8\\ 39 & 5.24 & 22.1 & & 5.98 & 40.5 & & 5.94 & 34.9\\ 40 & 6.66 & 32.8 & & 6.81 & 45.4 & & 6.59 & 52.2\\ 41 & 6.36 & 35.3 & & 7.20 & 40.1 & & 5.62 & 38.0\\ 42 & 5.20 & 23.9 & & 7.08 & 45.3 & & 7.43 & 37.9\\ - 43 & 5.87 & 40.0 & & 5.97 & 35.7 & & 7.24 & 46.0\\ + 43 & 5.88 & 31.4 & & 5.97 & 35.7 & & 5.63 & 38.1\\ 44 & --- & --- & & 6.08 & 28.6 & & --- & ---\\ - 45 & 6.57 & 31.6 & & 6.97 & 42.6 & & 7.17 & 47.7\\ + 45 & 5.16 & 19.4 & & 6.97 & 42.6 & & 7.17 & 47.7\\ 46 & 5.18 & 25.1 & & 7.11 & 54.7 & & 7.22 & 47.8\\ 47 & 5.56 & 22.2 & & 6.86 & 39.4 & & 6.46 & 27.1\\ 48 & 5.76 & 37.6 & & 6.06 & 34.4 & & 6.15 & 31.3\\ - 49 & 6.04 & 35.5 & & 5.03 & 37.4 & & 5.55 & 32.8\\ + 49 & 5.01 & 33.3 & & 5.11 & 36.2 & & 5.55 & 32.8\\ 50 & 5.88 & 39.9 & & 6.53 & 39.6 & & 6.27 & 40.7\\ 51 & 4.97 & 20.4 & & 5.45 & 36.0 & & 5.22 & 37.6\\ - 52 & 5.60 & 29.7 & & 5.96 & 44.0 & & 5.20 & 33.1\\ - 53 & 5.88 & 31.9 & & 5.29 & 37.8 & & 5.33 & 40.8\\ + 52 & 5.60 & 29.7 & & 5.37 & 34.7 & & 5.16 & 34.1\\ + 53 & 5.01 & 19.1 & & 5.29 & 37.8 & & 5.33 & 40.8\\ 54 & 5.14 & 34.4 & & 5.83 & 35.6 & & 5.67 & 37.4\\ 55 & 5.11 & 24.2 & & 5.97 & 23.9 & & 5.87 & 31.7\\ 56 & 5.79 & 38.7 & & 5.61 & 44.5 & & 6.60 & 16.0\\ 57 & 5.90 & 44.6 & & 4.67 & 32.6 & & 5.72 & 34.0\\ 58 & 6.36 & 42.0 & & 6.53 & 40.3 & & 6.46 & 23.8\\ - 59 & 6.31 & 47.3 & & 5.66 & 44.5 & & 6.61 & 41.5\\ + 59 & 6.31 & 47.3 & & 6.59 & 44.0 & & 6.61 & 41.5\\ 60 & 6.33 & 33.2 & & 6.42 & 41.4 & & 6.19 & 43.4\\ 61 & 5.57 & 47.1 & & 5.89 & 40.9 & & 5.03 & 72.7\\ \hline @@ -563,8 +563,8 @@ 4 & 5.94 & 58.0 & & 6.36 & 55.9 & & 6.57 & 48.4\\ 6 & 5.32 & 56.1 & & 4.73 & 41.5 & & 5.16 & 48.6\\ 12 & 5.71 & 57.1 & & 4.90 & 47.9 & & 4.95 & 34.3\\ -15 & 6.42 & 66.2 & & 5.25 & 61.9 & & 5.10 & 42.4\\ -23 & 6.25 & 54.7 & & 5.63 & 45.1 & & 5.51 & 30.7\\ +15 & 6.42 & 66.2 & & 5.25 & 61.9 & & 6.26 & 28.9\\ +23 & 6.25 & 54.7 & & 5.64 & 47.4 & & 5.51 & 30.7\\ 24 & 6.53 & 55.9 & & 6.74 & 58.2 & & 6.60 & 39.2\\ 25 & 6.63 & 58.2 & & 5.58 & 51.1 & & 6.27 & 34.7\\ 26 & 6.16 & 51.3 & & 6.08 & 53.8 & & 6.87 & 34.0\\ @@ -572,7 +572,7 @@ 33 & 6.40 & 58.9 & & 6.22 & 54.6 & & 6.55 & 36.9\\ 36 & 6.09 & 49.8 & & 6.36 & 51.2 & & 5.66 & 30.2\\ 51 & 5.17 & 44.6 & & 6.22 & 52.6 & & 6.74 & 29.8\\ -54 & 6.06 & 52.5 & & 6.78 & 55.2 & & 6.74 & 39.0\\ +54 & 5.19 & 37.3 & & 6.24 & 52.2 & & 6.74 & 39.0\\ 55 & 5.11 & 39.5 & & 6.23 & 47.7 & & 6.85 & 34.7\\ 58 & 6.16 & 60.1 & & 6.62 & 47.0 & & 6.47 & 7.7\\ 59 & 6.23 & 58.6 & & 6.65 & 53.0 & & 6.49 & 35.4\\