# Benzene rho = 0.0005 # A = -0.00571530695149 # B = 0.0111589338481 # epsilon = 2.2706 # rho(solvent) = 0.0421 # Number of solutes = 73 # MUE = 0.723224120557 kcal/mol #G_exp G_ssvpe G_disp G_exch -2.99 -0.0863390283567 -6.04391869571 2.39412932177 -3.62 -0.0958432868311 -7.06615971382 2.70283497664 -5.35 -0.114460865378 -9.10161349912 3.31324997171 -4.05 -0.058492228737 -6.52219344503 2.32956034796 -4.55 -0.700106043661 -5.59002049715 2.08995794249 -5.32 -0.673047835196 -6.5728168683 2.38399633067 -2.58 -1.84314592376 -2.22778753601 1.25795929086 -3.42 -1.64480900471 -3.35973287095 1.59571628433 -3.87 -1.63468727691 -4.42744516609 1.90819819015 -3.48 -1.55392053267 -4.44537595029 1.87854462679 -4.45 -1.64035996255 -5.46661746376 2.2209582771 -3.7 -1.41057854381 -5.4786507989 2.11926688515 -5.1 -1.70520679146 -6.49432520137 2.52877860974 -7.12 -2.02085033135 -6.01798204258 2.20680265223 -6.13 -1.70986918684 -7.51545633664 2.83728415814 -7.44 -1.81389770724 -6.98801547276 2.47293282418 -6.66 -1.98148038703 -6.9909501529 2.49928768755 -7.35 -1.96650173592 -6.99196912243 2.50096640114 -6.85 -1.70905969962 -8.53404802302 3.14417883719 -5.21 -1.57076916202 -5.46176058445 2.06331632222 -3.79 -1.8919034098 -4.04472076076 1.79479114876 -4.46 -1.68163753566 -5.0888679557 2.08739146355 -5.14 -1.67653588365 -6.11534856179 2.40129686389 -5.76 -1.68574772271 -7.13384015256 2.71168359425 -6.36 -1.69419400021 -8.15424297096 3.02522085514 -4.02 -2.41625660033 -3.44280230918 1.60403491818 -4.75 -2.24223567334 -4.50739363712 1.90577139522 -5.3 -2.23434160417 -5.54672493142 2.22109114784 -6.01 -2.24447588216 -6.56985746416 2.53217895984 -6.94 -2.2516922411 -7.59250900778 2.8456702532 -4.04 -1.7081372607 -4.50432336595 1.93898593739 -4.58 -1.540560856 -5.54486376542 2.23924264143 -4.53 -1.6760025006 -5.54740747173 2.27972998135 -5.21 -1.67608407683 -6.57838241562 2.59470842257 -5.83 -1.55585953694 -7.59543747806 2.86697903039 -5.78 -1.68761142584 -7.60696505311 2.90681379874 -6.47 -1.56264291434 -8.61456358138 3.17013545387 -6.53 -1.7330117362 -8.62794168048 3.21312330931 -2.73 -1.34003392888 -3.70039160864 1.6902951186 -3.01 -0.922620902701 -3.69340644433 1.69608205692 -3.68 -1.33992725227 -4.75803486076 2.00050735913 -2.8 -0.54469391009 -4.77621115189 1.96652447226 -4.02 -0.837254514027 -5.75301593576 2.23887193213 -5.09 -0.838584834109 -7.75002109204 2.85349603248 -5.28 -1.41172061105 -5.28761390095 2.01152508007 -6.88 -1.90114662433 -6.31217806407 2.29561658875 -5.86 -1.22394467642 -6.29057757626 2.31572334902 -6.17 -1.47802953704 -6.27955213006 2.31055426818 -6.64 -1.47826799064 -7.30792533416 2.57984713722 -6.39 -1.04960371961 -7.26729777539 2.61710207528 -7.6 -2.11264241703 -6.81799117769 2.41510599493 -9.29 -3.25354876492 -7.07024679871 2.51163914846 -9.73 -3.4385322824 -7.07469335299 2.5114549667 -8.81 -2.24992266438 -7.3147066154 2.57434832406 -1.12 -1.84094964061 -1.4371227694 0.992174879601 -1.71 -2.82557475431 -1.05733788014 0.849573031542 -8.02 -2.97325283363 -7.04331918305 2.6549040982 -5.03 -0.724585188193 -6.29462806579 2.2661698436 -2.66 -1.35641820122 -2.58004070372 1.36816850792 -4.02 -2.3197644687 -2.29696351459 1.27638165584 -8.06 -1.73653833944 -9.55296281869 3.46008958702 -6.27 -1.71357149273 -8.08713167025 2.82686627837 -12.18 -2.84151349492 -10.0226398085 3.36800757314 -9.09 -2.6165952746 -9.54311068888 3.42994006636 -9.21 -3.3193870588 -12.4552373067 4.02389277162 -8.58 -3.1569374065 -14.0473230031 4.42638476781 -4.5 -2.46390966969 -3.15328852143 1.51797405327 -7.64 -1.45711464631 -7.25064740994 2.60549052188 -9.93 -3.12554938267 -7.36705290771 2.57025283938 -7.37 -1.69423165078 -7.27521384386 2.54217669521 -7.61 -1.83865295594 -7.2798779967 2.58693250763 -7.59 -1.81712938102 -7.282454566 2.58956720473 -4.77 -2.942341717 -1.62502282096 1.0459881053 # Benzene rho = 0.001 # A = -0.00521670144648 # B = 0.0129449997085 # epsilon = 2.2706 # rho(solvent) = 0.0421 # Number of solutes = 73 # MUE = 0.639560525159 kcal/mol #G_exp G_ssvpe G_disp G_exch -2.99 -0.160027465743 -7.98461855484 5.03349076171 -3.62 -0.176332044373 -9.33510123066 5.70961877301 -5.35 -0.198334409017 -12.0342387242 7.10398698526 -4.05 -0.117230064682 -8.53552517482 4.90123633004 -4.55 -0.978343743882 -7.36410479978 4.35427081371 -5.32 -0.953099037793 -8.65732583567 5.00242532978 -2.58 -2.47283912949 -2.96971621082 2.576607586 -3.42 -2.26148766397 -4.45196915677 3.30394224052 -3.87 -2.2553819968 -5.8496710426 3.9854620359 -3.48 -2.1677816744 -5.86142858172 3.9233464898 -4.45 -2.26901777764 -7.21695290031 4.66710810259 -3.7 -2.01561690235 -7.18952817369 4.45206287915 -5.1 -2.35048105739 -8.57296756712 5.33938365832 -7.12 -2.79953311119 -7.91644700095 4.62773782726 -6.13 -2.36666452669 -9.923268565 6.01794613074 -7.44 -2.5675616844 -9.18534510289 5.21232968632 -6.66 -2.75117723122 -9.19835456706 5.27214764814 -7.35 -2.73855801572 -9.19933908894 5.278150654 -6.85 -2.39879928679 -11.2699439658 6.69559587265 -5.21 -2.20686923946 -7.15742259406 4.33215994808 -3.79 -2.44037178936 -5.3495175669 3.74333340296 -4.46 -2.19888104387 -6.71507296675 4.38007157441 -5.14 -2.19945207749 -8.06910565543 5.06389193038 -5.76 -2.21743649898 -9.41540854532 5.74230763607 -6.36 -2.23495028836 -10.7619984854 6.39994783011 -4.02 -3.37121306616 -4.55519722171 3.34188445038 -4.75 -3.16875968496 -5.94443446321 3.99672406012 -5.3 -3.16500090322 -7.3119235049 4.68313451599 -6.01 -3.18248331713 -8.66273606903 5.3638981863 -6.94 -3.19726116522 -10.0122132613 6.02564735153 -4.04 -2.35182392766 -5.9523393677 4.06028365391 -4.58 -2.15725834054 -7.31629987906 4.71200026092 -4.53 -2.31532170163 -7.33422266953 4.79563075805 -5.21 -2.32207997866 -8.69476731073 5.48542164775 -5.83 -2.18655675782 -10.0221863886 6.07607816627 -5.78 -2.33957494276 -10.0530595711 6.16801355393 -6.47 -2.19727461962 -11.374327152 6.76066414566 -6.53 -2.34632066959 -11.4118476023 6.88670371669 -2.73 -1.85365670743 -4.90151910585 3.49738668739 -3.01 -1.30392703382 -4.89374940403 3.50723148642 -3.68 -1.8586956085 -6.28796669586 4.17453288097 -2.8 -0.804391842938 -6.29706854025 4.09765100752 -4.02 -1.21295698556 -7.57169552878 4.70002073053 -5.09 -1.22181741931 -10.2156815323 6.04175706743 -5.28 -1.89099352106 -6.96468479253 4.19476338393 -6.88 -2.61435506578 -8.30891112776 4.8093867801 -5.86 -1.69645930941 -8.28620348393 4.85954312714 -6.17 -1.96946985572 -8.26937983862 4.85233442918 -6.64 -2.03586663304 -9.6221065026 5.42961791161 -6.39 -1.51745595721 -9.57991337628 5.52108740398 -7.6 -2.73428467621 -8.95476657943 5.11007326444 -9.29 -4.36348752034 -9.29531616344 5.31719346565 -9.73 -4.56499963732 -9.30055361631 5.31727569995 -8.81 -3.1124156094 -9.63750168533 5.4186657418 -1.12 -2.47569429759 -1.93052237243 1.98763895226 -1.71 -3.74731086866 -1.42317979433 1.70398542562 -8.02 -3.9876783722 -9.24799692288 5.64648439396 -5.03 -1.07423974151 -8.24190223795 4.75895126939 -2.66 -1.86156332679 -3.43631905473 2.79692180378 -4.02 -3.30211172302 -3.06381008039 2.59904869504 -8.06 -2.36800739697 -12.6151319551 7.33991748874 -6.27 -2.39817805242 -10.6465624699 5.98943951825 -12.18 -3.7467774856 -13.2060208675 7.1710391183 -9.09 -3.66288574419 -12.612490036 7.34691775825 -9.21 -4.46348115482 -16.3873671278 8.69945240758 -8.58 -4.31144815976 -18.4637419312 9.57165969312 -4.5 -3.14207798218 -4.17257905772 3.16661193658 -7.64 -1.93729116996 -9.5512732261 5.50157221477 -9.93 -4.19420428987 -9.68552522644 5.43118121305 -7.37 -2.36906161288 -9.56455144279 5.35504448629 -7.61 -2.54723037748 -9.58559435607 5.45164765499 -7.59 -2.52241237783 -9.588142371 5.46053460533 -4.77 -3.99205838832 -2.17132334441 2.14307524261 # Cyclohexane rho = 0.0005 # A = -0.00720875575389 # B = 0.0561766317544 # epsilon = 2.0165 # rho(solvent) = 0.0396 # Number of solutes = 87 # MUE = 0.383690134256 kcal/mol #G_exp G_ssvpe G_disp G_exch -2.09 -0.0579166142976 -9.8331948157 8.93388629756 -2.86 -0.0668197186971 -12.2729081053 10.4975646435 -3.5 -0.0752898415604 -14.667115746 12.0525911684 -4.43 -0.0510959628344 -15.4303500948 11.7276146392 -4.19 -0.608376708933 -13.5784409944 10.5227124833 -4.9 -0.584888401858 -15.8542181608 12.0030819397 -4.97 -0.569698280051 -18.0189729576 13.4242305915 -5.54 -0.587441110394 -17.9800527097 13.1545255537 -5.52 -0.554275979739 -18.0899673872 13.4723948466 -7.17 -0.828036399872 -19.9947484224 13.9358634029 -1.29 -1.61194005852 -5.79122320876 6.33276108401 -2.42 -1.43515181476 -8.4485659051 8.03346828193 -2.73 -1.42622235497 -10.9236177763 9.60639887125 -2.37 -1.35683235747 -10.9031619104 9.45665913716 -3.52 -1.43099770206 -13.3398445216 11.1809396126 -2.93 -1.22824939141 -13.1479573816 10.6689468425 -3.61 -1.48943138416 -15.7370179343 12.7296032374 -5.57 -1.75700769844 -14.5886777875 11.1107507889 -5.31 -1.49357922177 -18.1226100128 14.2826936056 -6.02 -1.57527468003 -16.7987501743 12.4509720243 -5.2 -1.72261390424 -16.8437181779 12.5831800085 -5.89 -1.70989428722 -16.8488817842 12.59184544 -6.02 -1.49297681268 -20.5042817019 15.8277489849 -4.17 -1.37624750056 -13.1495598871 10.3886150682 -3.03 -0.750520154702 -13.3189261341 11.1100570561 -5.38 -1.04958489432 -16.9582154965 12.6432928841 -5.71 -1.67247589736 -16.0782639659 12.0459632026 -2.67 -1.65821260705 -10.0698015981 9.03525448793 -3.48 -1.46970248633 -12.4835678539 10.5084626041 -4.19 -1.46493968944 -14.8817292932 12.0884418032 -4.3 -1.28534647833 -14.8589512809 11.9842301317 -4.77 -1.47267688124 -17.2600082905 13.6510542817 -4.42 -1.37967997737 -16.5922500622 12.6080680704 -5.47 -1.48002501716 -19.6471176867 15.2293715057 -6.29 -1.6940935987 -18.3416510208 13.3620607738 -1.73 -2.11923754159 -8.68989701482 8.07496715538 -3.78 -1.96234762321 -11.1503256876 9.59414942958 -3.06 -1.50052575164 -11.2067251317 9.76208785543 -3.71 -1.34940264531 -13.6222691426 11.2738284846 -3.56 -1.47139048682 -13.683342764 11.4772450828 -4.36 -1.47149716343 -16.0949603628 13.0626669488 -5.04 -1.36245484235 -18.4167429674 14.4337394875 -4.94 -1.48166909198 -18.4990956581 14.6337798365 -5.75 -1.36847893328 -20.7964307161 15.9597660405 -2.04 -1.17275245364 -9.24145818002 8.50795905284 -2.63 -0.475654062879 -11.6362103382 9.90089740212 -3.61 -0.730477502142 -13.8928913012 11.2704861579 -4.3 -1.23416053064 -12.9062810037 10.1272346305 -5.52 -1.65335568373 -15.2628289636 11.5578047464 -5.05 -1.06787679545 -15.2445551761 11.6593582285 -5.14 -1.25616101276 -15.2063046968 11.6256672089 -5.23 -1.29322799731 -15.2047429327 11.632199358 -6.33 -1.28462484244 -17.578840015 12.9889628903 -5.51 -0.913559665914 -17.5289518266 13.1772821593 -1.87 -2.18385846709 -7.44296803621 7.38287261918 -5.54 -2.02789098764 -15.9880343348 12.1965894064 -4.06 -1.95538854315 -12.9361287729 10.7713627705 -6.62 -1.85370690819 -16.4957726634 12.1580864163 -6.71 -1.72806696155 -18.6166787009 13.3313278128 -3.12 -0.771786450734 -13.1660163488 10.9218740583 -5.66 -1.0649714266 -18.8023378404 13.6217414962 -6.88 -2.84025220088 -17.0816425777 12.6444520866 -7.19 -3.00103267799 -17.0916787381 12.6434639978 -3.59 -0.802377537531 -13.8990841556 10.7263761126 -4.08 -0.662668828516 -14.2234328844 11.0601608061 -4.29 -0.520051613095 -13.6370547835 10.9163910358 -5.1 -0.74572598233 -15.7960411348 11.8638446282 -5.89 -0.791019616074 -18.0128391769 13.2227414606 -5.29 -0.757692587976 -16.6356802812 12.3567830008 -1.53 -2.36120519428 -9.69617785751 8.67120943796 -7.14 -1.9594987302 -17.6414585312 12.9603806436 -0.39 -2.47348546424 -2.89531256569 4.27640292021 -5.67 -2.60906516093 -16.9647592911 13.3674613469 -7.01 -1.50010532029 -19.5134960879 14.2330614906 -4.41 -0.793184523755 -14.3027423483 11.0692141119 -6.0 -0.962059873063 -19.3895140321 14.3469456406 -1.81 -0.192956652835 -10.5838721295 9.05119091253 -2.63 -0.233742258526 -12.4247253408 10.0773872072 -6.83 -2.46810143297 -22.8553947725 16.1602612697 -2.86 -2.16473825346 -7.9999253225 7.64138102207 -3.82 -2.17858111242 -11.786340332 10.0198680214 -3.77 -1.58218983442 -11.5347050431 9.37294209667 -7.38 -1.29332839883 -19.4051550633 13.606128866 -8.72 -2.7302560654 -17.7433293361 12.9403437621 -6.44 -1.47203682157 -17.4386092751 12.7992605974 -6.47 -1.59866823318 -17.5073020089 13.0246718569 -6.3 -1.57999355127 -17.5157861874 13.0380326509 # Cyclohexane rho = 0.001 # A = -0.0093840665386 # B = 0.0318388449484 # epsilon = 2.0165 # rho(solvent) = 0.0396 # Number of solutes = 87 # MUE = 0.434144503041 kcal/mol #G_exp G_ssvpe G_disp G_exch -2.09 -0.109128289879 -9.55419312343 9.0539885195 -2.86 -0.124937763535 -12.0706913414 10.7208854548 -3.5 -0.139799070379 -14.5406867313 12.3803002644 -4.43 -0.102630429288 -15.5436749809 12.0550394218 -4.19 -0.849585075166 -13.4093269277 10.7115915713 -4.9 -0.827816771556 -15.7650864102 12.305821903 -4.97 -0.814532396018 -18.060746021 13.845704898 -5.54 -0.835378260703 -18.0121979729 13.5633899313 -5.52 -0.798549729747 -18.080191494 13.8895654546 -7.17 -1.14761442416 -20.0790831884 14.3732668133 -1.29 -2.16047118904 -5.40182360725 6.3374346077 -2.42 -1.97183556644 -8.10149896112 8.12678762182 -2.73 -1.96645781025 -10.6475346572 9.80280908715 -2.37 -1.89105627201 -10.6707074314 9.64937001623 -3.52 -1.97816713702 -13.1381420593 11.4793811326 -2.93 -1.75400820316 -13.0916664372 10.9503056788 -3.61 -2.05108373775 -15.6084641265 13.1317283324 -5.57 -2.43161175712 -14.4115453118 11.3838693353 -5.31 -2.06472579369 -18.0680810367 14.8005854347 -6.02 -2.22796610793 -16.7234608805 12.8222163336 -5.2 -2.3895058715 -16.7467179852 12.9688009026 -5.89 -2.37894488708 -16.7484723471 12.983751952 -6.02 -2.09349710301 -20.52110087 16.4671164994 -4.17 -1.93346336218 -13.0263697192 10.6569091278 -3.03 -1.06172092753 -13.1172253049 11.3915748583 -5.38 -1.45953055778 -16.8395518794 13.0013756478 -5.71 -2.19738129623 -15.9256670641 12.3968303919 -2.67 -2.13703371023 -9.73693267933 9.20681121684 -3.48 -1.92033586401 -12.2243859074 10.7731435771 -4.19 -1.92054921723 -14.6908026241 12.454717827 -4.3 -1.70773565464 -14.6710011086 12.3419635846 -4.77 -1.93610517706 -17.1431406174 14.1234516639 -4.42 -1.83558443462 -16.7299265347 13.0625910104 -5.47 -1.951403858 -19.5960411013 15.7409826526 -6.29 -2.25027406969 -18.2722118339 13.8085246589 -1.73 -2.95421419623 -8.28612978041 8.21935132178 -3.78 -2.77140186153 -10.8167112448 9.83018904453 -3.06 -2.06533447788 -10.8309272236 9.98734742503 -3.71 -1.88961300022 -13.3154685 11.5904904515 -3.56 -2.03211412639 -13.3477174803 11.7957887385 -4.36 -2.03822606865 -15.8259354433 13.4920076132 -5.04 -1.91458787724 -18.244390562 14.9451084344 -4.94 -2.05291606541 -18.3001070617 15.1708152746 -5.75 -1.9240318948 -20.7073981575 16.6289613734 -2.04 -1.6205369383 -8.92250318749 8.60075256831 -2.63 -0.702421553615 -11.4670357395 10.0796066823 -3.61 -1.0578303688 -13.7875660384 11.5594890086 -4.3 -1.65173670929 -12.678846403 10.3183827752 -5.52 -2.27184784536 -15.1278952357 11.8307332997 -5.05 -1.47967988695 -15.0863163512 11.9541727056 -5.14 -1.67432705031 -15.0531623516 11.9300412425 -5.23 -1.72159106379 -15.0553898482 11.9352588824 -6.33 -1.7680016644 -17.5206043862 13.3565054835 -5.51 -1.32127139565 -17.4431250928 13.5820612212 -1.87 -2.69648350558 -7.01367859177 7.4321651265 -5.54 -2.57558753055 -15.7942095824 12.5369061946 -4.06 -2.50654266327 -12.6425993382 11.1017990516 -6.62 -2.3966469293 -16.2975604834 12.5684775875 -6.71 -2.24485866294 -18.5343330394 13.8303081392 -3.12 -1.07983712601 -12.9895430704 11.1309417538 -5.66 -1.48281115922 -18.8352628615 14.0264370369 -6.88 -3.80424480312 -16.9198393174 13.0784141907 -7.19 -3.97920699431 -16.929281056 13.0785210414 -3.59 -1.10885943912 -13.6972249701 10.9924396189 -4.08 -0.942067421261 -14.1882962965 11.3652023509 -4.29 -0.777772891104 -13.3963038602 11.1669775437 -5.1 -1.03583616178 -15.6747350169 12.157325119 -5.89 -1.13955720253 -17.9345235128 13.6198728523 -5.29 -1.05823197486 -16.5530033018 12.6421655606 -1.53 -3.07595730904 -9.32362947752 8.95077941465 -7.14 -2.70843128594 -17.5471259301 13.3282858813 -0.39 -3.27557434742 -2.58592773549 4.19078307811 -5.67 -3.5000533111 -16.832053311 13.8901858699 -7.01 -2.0983916769 -19.3811429714 14.7335753796 -4.41 -1.0961460972 -14.2952703227 11.365644582 -6.0 -1.36440639681 -19.3108981079 14.8111428573 -1.81 -0.340046128268 -10.2589338275 9.27166805813 -2.63 -0.398110834802 -12.2129345359 10.3327418874 -6.83 -3.3874718366 -22.847665687 16.7494419611 -2.86 -2.75809866071 -7.58740293082 7.78797037633 -3.82 -2.74289410618 -11.4895358365 10.2540797407 -3.77 -2.12674255488 -11.2716491856 9.46089353486 -7.38 -1.77034854983 -19.4194318073 14.0366280493 -8.72 -3.66129187013 -17.6326361087 13.3596519242 -6.44 -2.05695095132 -17.4159740533 13.1729499833 -6.47 -2.21325101079 -17.4537091503 13.4106700468 -6.3 -2.19175253626 -17.4582179434 13.4326074367 # DMSO rho = 0.0005 Fawcett # A = 0.000728328366143 # B = -0.0222881673917 # D = -12939.7008798 # Gamma = 5.6 # epsilon = 46.45 # rho(solvent) = 0.05279 # Number of solutes = 78 # MUE_neut = 2.10768418794 kcal/mol # MUE_cations = 0.81128999003 kcal/mol # MUE_anions = 2.56018069164 kcal/mol # MUE_ions = 2.46165163803 kcal/mol # MUE = 2.42988532841 kcal/mol #G_exp Charge G_ssvpe G_disp G_exch G_fmax Error -2.84 0 -0.274945158017 1.49933004155 -6.61774635349 -2.1532720583e-05 2.55338300268 -4.42 0 -1.63697141139 1.08644264533 -4.75520384974 -0.000346301471104 0.886078917275 -5.25 0 -3.83572695337 0.568133329789 -3.18646116301 -0.348579032357 1.55263381895 -4.9 0 -3.50045491717 0.904390027725 -4.11583355034 -0.0004465881046 1.81234502789 -4.23 0 -3.85833611967 0.848779201391 -4.16993261237 -0.00112361135165 2.950613142 -7.63 0 -7.34738291462 0.779946002021 -3.85979604495 -0.0040606545362 2.80129361209 -5.66 0 -5.34605440297 0.536770845108 -3.03467095163 -0.0134872852216 2.19744179472 -79.6 1 -69.4445908217 0.4036242574 -2.48448096851 -7.97964863993 -0.0949038272992 -77.0 1 -62.964928006 1.01345644815 -4.4112195643 -8.93007666185 -1.70723221604 -64.4 1 -54.7868480513 0.842842661615 -3.82293172774 -7.16288145173 0.529818569158 -91.1 1 -78.569206065 0.210445284217 -1.65801067166 -11.9964338951 0.913205347612 -57.7 -1 -55.6708206456 0.595397784704 -3.44732176417 -0 0.822744625039 -62.3 -1 -59.3704909951 0.510679519551 -3.08556425473 -1.13203974509e-05 -0.354612949361 -55.7 -1 -50.6527528938 1.1156610964 -4.89968659358 -7.4642286213e-22 -1.26322160899 -50.5 -1 -44.0324652053 1.82181178259 -7.11748272513 -1.09567825253e-07 -1.1718637426 -56.8 -1 -60.8859263718 0.405685979742 -2.70394127183 -0 6.38418166386 -62.0 -1 -59.3640903984 0.633539529565 -3.49732900572 -0 0.227879874592 -58.4 -1 -55.3048571211 1.21752349086 -5.19425917268 -2.49504648555e-05 0.88161775335 -70.4 -1 -62.536401787 0.451221919371 -2.93283206843 -0 -5.38198806392 -67.4 -1 -58.8137645908 0.637612134681 -3.57001170701 -0 -5.65383583684 -62.8 -1 -55.836922403 0.812354950155 -4.11780491571 -0 -3.65762763143 -58.9 -1 -53.5013321454 0.973591989158 -4.58839619356 -0 -1.78386365019 -57.0 -1 -52.4579721451 1.05448579304 -4.6850628224 -1.20280753897e-11 -0.911450825567 -63.2 -1 -55.539420162 0.7657808249 -3.97264386589 -0 -4.45371679703 -61.8 -1 -51.2165701551 1.08064858461 -5.00134996182 -0 -6.66272846769 -79.8 -1 -70.368912275 0.271171175237 -2.24586104319 -0 -7.45639785702 -48.2 -1 -46.3189842221 1.24105691319 -5.27335504498 -7.68315269582e-06 2.15129003707 -64.1 -1 -58.289856932 0.59571517768 -3.33932676071 -2.81693101538e-14 -3.06653148494 -50.2 -1 -46.2545389993 1.29604645757 -5.46108994274 -2.19723699419e-05 0.219604456813 -60.8 -1 -56.9808094209 0.697130248766 -3.70129051942 -0 -0.815030308436 -56.6 -1 -49.79795949 1.22956239997 -5.28688651539 -1.14025333551e-06 -2.74471525428 -58.2 -1 -53.6413922597 0.879393737347 -4.31694894764 -1.05351613869e-08 -1.12105251944 -65.5 -1 -61.5804538562 0.39217695829 -2.65935614657 -0 -1.6523669555 -60.6 -1 -58.1540011312 0.477328581719 -2.93944819781 -0 0.0161207472623 -52.0 -1 -52.0549228107 0.954095504131 -4.51964854326 -9.2157900415e-05 3.62056800774 -58.9 -1 -55.9551451877 0.708822776034 -3.71290030427 -0 0.0592227159204 -59.5 -1 -57.062824909 0.744287496603 -3.66449744428 -8.17529227825e-09 0.483034864852 -60.0 -1 -55.5871736329 0.741204188528 -3.65758395779 -3.17808049858e-17 -1.49644659787 -40.8 -1 -44.7099244321 1.4331352843 -5.88015914587 -0.000277690015395 8.35722598366 -56.4 -1 -53.9799963712 1.35885420191 -5.60750902112 -0.000102854336115 1.82875404479 -61.5 -1 -48.3604607898 1.39283308368 -5.75813019428 -2.14458800083e-07 -8.77424188509 -62.3 -1 -61.7934305713 0.946797344005 -4.6363525899 -1.14744969941e-05 3.18299729167 -54.6 -1 -49.0115646188 1.49596666904 -5.98732055919 -2.27324436035e-06 -1.09707921782 -55.4 -1 -54.7530252907 1.3900433717 -5.75473863646 -0.00103531249531 3.71875586798 -62.7 -1 -55.5891189122 0.921885167845 -4.43430734917 -0 -3.59845890645 -62.6 -1 -55.9836341177 1.52015079294 -6.23188492191 -6.27887821162e-05 -1.9045689645 -62.3 -1 -58.2014408473 1.33171562072 -5.60313161138 -0.0317476643599 0.204604502335 -54.3 -1 -50.4057651654 1.06452926463 -4.73440317898 -2.24084621838e-08 -0.224360897883 -59.3 -1 -56.3581317711 1.28517339947 -5.42277022602 -0.443466989545 1.63919558718 -58.9 -1 -55.5490210569 1.37111330008 -5.77681966309 -5.54604604784e-05 1.05478288038 -54.1 -1 -50.3373038819 1.06278661522 -4.72373930892 -4.81549970815e-11 -0.101743424377 -55.4 -1 -52.0257436202 1.36999410545 -5.73064869196 -0.000109611738971 0.986507818463 -51.0 -1 -49.723034859 1.41748337361 -5.84670982988 -0.000949872886148 3.15321118815 -59.2 -1 -51.0510331562 1.26966411048 -5.26982411351 -0.0190539667275 -4.12975287406 -58.4 -1 -56.3209204594 1.2763123001 -5.39371613239 -3.07620304029e-05 2.03835505367 -56.8 -1 -51.7673979703 1.42699466021 -5.96171715355 -1.63124880429e-05 -0.497863223886 -57.4 -1 -54.6358065212 1.40348759077 -5.74106287491 -0.000163129514183 1.57354493487 -58.2 -1 -47.8681168575 1.47526506372 -6.0789707577 -5.50411772697e-07 -5.72817689808 -52.7 -1 -45.7148181018 1.73179807126 -6.68286647076 -7.07819956077e-08 -2.03411342796 -58.9 -1 -51.2380309791 0.926456939366 -4.30939763077 -0 -4.27902832952 -59.7 -1 -53.5588747641 0.912727318164 -4.31984103894 -3.26431348428e-06 -2.73400825084 -57.7 -1 -55.2774977081 0.880624358845 -4.2965011264 -2.39561783533e-06 0.993376871227 -60.4 -1 -58.5563602051 0.522237610304 -3.09944785577 -0 0.733570450575 -59.5 -1 -54.3404378124 0.797647465369 -3.86420903656 -0 -2.09300061642 -48.8 -1 -50.753656417 0.740464452135 -3.96391174435 -2.45302187868e-06 5.17710616228 -60.3 -1 -56.9252748326 0.846526528307 -4.06844518707 -7.55104185583e-05 -0.152730998254 -58.5 -1 -53.2712244218 1.17717006479 -5.44665554222 -3.22809907883e-06 -0.959286872715 -57.3 -1 -60.7919254528 0.410437543409 -2.69200071723 -0 5.77348862657 -56.7 -1 -52.1385698234 1.20875976011 -5.25128317641 -2.5806980087e-07 -0.51890650221 -59.2 -1 -53.52084769 1.25409157534 -5.49354197183 -1.99295182429e-05 -1.43968198398 -43.8 -1 -45.3064349369 1.46042831415 -6.17512040391 -1.3377604992e-05 6.22114040424 -57.0 -1 -56.1018569024 0.799798086104 -3.86864040443 -0 2.17069922074 -61.4 -1 -55.1602161876 0.954730032315 -4.44152236341 -7.29361291462e-07 -2.75299075195 -57.3 -1 -56.1896454777 0.690164133087 -3.46222187032 -3.03731716733e-06 1.6617062522 -52.0 -1 -53.0476427966 0.772118806056 -3.88273475825 -7.04506490915e-06 4.15826579387 -47.8 -1 -53.9063267591 0.712572000585 -3.69724824728 -0.000130396085916 9.09113340191 -61.7 -1 -58.6283982926 0.652141300612 -3.52167341636 -0.000256016619593 -0.201813575057 -55.7 -1 -51.0780788145 1.48538278487 -6.18539810412 -6.69707726862e-05 0.0781611044892 # DMSO rho = 0.001 Fawcett # A = -0.00633004955552 # B = 0.0252979697357 # D = -2639.89160274 # Gamma = 5.6 # epsilon = 46.45 # rho(solvent) = 0.05279 # Number of solutes = 78 # MUE_neut = 0.907942133222 kcal/mol # MUE_cations = 0.453025703837 kcal/mol # MUE_anions = 2.48794231118 kcal/mol # MUE_ions = 2.37329912204 kcal/mol # MUE = 2.24179272561 kcal/mol #G_exp Charge G_ssvpe G_disp G_exch G_fmax Error -2.84 0 -0.476242666764 -13.9248568401 13.8813739606 -0.000115904823348 -2.32015854892 -4.42 0 -2.33706490486 -10.024319634 9.75760353522 -0.00113044079534 -1.81508855552 -5.25 0 -5.32451200277 -5.17110836063 6.45281403359 -0.540112020168 -0.667081650028 -4.9 0 -4.92456256521 -8.3031381568 8.45282585693 -0.00127095604884 -0.123854178868 -4.23 0 -5.09793715744 -7.78406973045 8.5608205839 -0.00254079442989 0.0937270984169 -7.63 0 -9.60353047298 -7.15321595464 7.88765203486 -0.00760048564776 1.2466948784 -5.66 0 -6.88522218794 -4.85852964826 6.1943939364 -0.021652077803 -0.0889900224006 -79.6 1 -75.0971961523 -3.63768803062 5.05024221261 -5.59295614177 -0.322401887964 -77.0 1 -69.3856049312 -9.31213885646 9.11652395542 -6.64675719912 -0.772022968624 -64.4 1 -59.4930435951 -7.70887088876 7.86816790416 -5.77352205011 0.7072686298 -91.1 1 -84.7376241822 -1.87333005091 3.34509623491 -7.84455133073 0.0104093289592 -57.7 -1 -59.2660106678 -5.39034224349 6.66522656328 -9.90959589407e-10 0.291126349052 -62.3 -1 -63.6288330281 -4.62020744712 6.05163550775 -0.000696946384312 -0.101898086107 -55.7 -1 -54.2507667087 -10.3042286267 9.88726523932 -2.58706033381e-06 -1.03226731679 -50.5 -1 -46.9128591871 -16.9634481069 14.6705712524 -2.36360142319e-05 -1.29424032232 -56.8 -1 -65.0175114914 -3.62707488791 5.13223210592 -0 6.71235427334 -62.0 -1 -63.5579244577 -5.76629964903 7.00233455578 -1.95258653778e-06 0.321891503554 -58.4 -1 -59.3012767002 -11.2300208939 10.6315883913 -0.000298109250393 1.50000731201 -70.4 -1 -66.9653008948 -4.08063299631 5.75947494543 -0 -5.11354105433 -67.4 -1 -63.2360120982 -5.82036968424 7.09315959512 -2.51046247232e-14 -5.43677781268 -62.8 -1 -60.2748576472 -7.46885348234 8.25262574599 -6.63391109217e-12 -3.30891461645 -58.9 -1 -57.9852638339 -9.00320628191 9.2589887177 -2.51236405847e-10 -1.1705186016 -57.0 -1 -55.9806848232 -9.71584378947 9.46867532535 -4.63894420871e-06 -0.772142073712 -63.2 -1 -59.5080410715 -7.0008657006 7.87449311 -1.28721990176e-07 -4.56558620919 -61.8 -1 -54.7224655794 -9.97645165709 10.1556080672 -1.28879788666e-06 -7.25668954196 -79.8 -1 -77.2250807744 -2.42408611342 4.25816929067 -1.71811546446e-09 -4.40900240115 -48.2 -1 -49.2519634978 -11.4272503869 10.8678117801 -0.000287777436088 1.61168988204 -64.1 -1 -62.0276798575 -5.40128770715 6.64729359708 -1.11534964222e-05 -3.31831487899 -50.2 -1 -49.3961024237 -11.95456908 11.2404983933 -0.000488759908679 -0.089338129667 -60.8 -1 -61.2732252184 -6.36676866192 7.3983531069 -4.31388372522e-07 -0.558358795233 -56.6 -1 -53.5194671692 -11.3919082539 10.6382479584 -7.03955277488e-05 -2.32680213979 -58.2 -1 -57.7099754283 -8.09345649359 8.59231663093 -2.11203963664e-05 -0.988863588693 -65.5 -1 -66.2336248496 -3.50087271863 5.0008049239 -0 -0.766307355706 -60.6 -1 -62.2988267006 -4.28423120974 5.51710812428 -0 0.465949786092 -52.0 -1 -55.3002763019 -8.78142072366 9.2366285362 -0.00125836803187 2.84632685741 -58.9 -1 -59.499067686 -6.45668626127 7.57427632157 -4.46764679882e-06 -0.518517906626 -59.5 -1 -60.9062576787 -6.79269950176 7.30378736703 -2.56216405227e-05 0.895195435057 -60.0 -1 -59.362270621 -6.76561088275 7.29514609098 -6.9340689619e-06 -1.16725765319 -40.8 -1 -47.8099467294 -13.191663227 12.2635084395 -0.00298469783886 7.94108621471 -56.4 -1 -57.8644682604 -12.5666417683 11.5390871899 -0.000729990014052 2.49275282884 -61.5 -1 -51.6076340585 -12.9152003946 11.7965254725 -2.91298783265e-05 -8.77366188946 -62.3 -1 -67.1736340397 -8.6916654858 9.40845909043 -0.000181793558252 4.15702222868 -54.6 -1 -52.3805374761 -13.876824873 12.2978602368 -8.26631704806e-05 -0.64041522443 -55.4 -1 -58.7272310345 -12.8412167032 11.9512545019 -0.0034824519747 4.22067568786 -62.7 -1 -59.3352877136 -8.46638070705 9.03138907456 -5.5367623654e-07 -3.9297201002 -62.6 -1 -60.1823627509 -14.0916234965 12.8933395673 -0.000357767765456 -1.21899555214 -62.3 -1 -63.3495913128 -12.3008934312 11.5209991135 -0.0713829640265 1.90086859454 -54.3 -1 -53.9471776258 -9.81155302977 9.57131278029 -1.88117834794e-05 -0.112563312926 -59.3 -1 -61.4694474305 -11.8520761817 11.1642647528 -0.836851236751 3.69411009609 -58.9 -1 -59.6320996943 -12.6828336962 11.896860384 -0.000390112048268 1.51846311847 -54.1 -1 -53.9286033454 -9.79697496663 9.55623634059 -1.23768485494e-05 0.0693543483056 -55.4 -1 -55.7983933214 -12.660666208 11.7928291941 -0.000872423984028 1.26710275924 -51.0 -1 -53.7381542204 -13.0635400189 12.1438497001 -0.00266902254681 3.66051356175 -59.2 -1 -55.4023093422 -11.7096200189 10.8054585036 -0.0687275488752 -2.82480159368 -58.4 -1 -60.9135995395 -11.7928959564 11.0218352514 -0.000328787966985 3.28498903244 -56.8 -1 -55.829768795 -13.2298642586 12.241784361 -0.000209678435517 0.0180583710199 -57.4 -1 -58.862396575 -12.9876592087 11.8566671756 -0.00278852314017 2.59617713125 -58.2 -1 -51.1713267221 -13.6842496202 12.4868277577 -4.30184100067e-05 -5.83120839692 -52.7 -1 -48.6978098824 -16.1135307898 13.7677810358 -2.14287278272e-05 -1.65641893483 -58.9 -1 -54.6416423593 -8.51644251887 8.47545513709 -0 -4.21737025891 -59.7 -1 -57.4087081304 -8.38674515289 8.72607561025 -0.000151777826891 -2.63047054916 -57.7 -1 -59.8160227207 -8.10305446744 8.54556725225 -0.000235860652624 1.67374579656 -60.4 -1 -62.6362385441 -4.72959366389 6.10683236555 -6.17210825834e-07 0.859000459691 -59.5 -1 -58.0381628825 -7.29923809611 7.67462445995 -1.17937269234e-07 -1.8372233634 -48.8 -1 -53.5861714261 -6.75071350314 7.94569969314 -0.000183737369294 3.5913689735 -60.3 -1 -61.2640635801 -7.75592534744 8.2703959519 -0.00189689511107 0.451489870701 -58.5 -1 -58.0846613344 -10.8867315186 10.9198221697 -5.91807572712e-05 -0.448370135867 -57.3 -1 -64.391884547 -3.68747301623 5.2804643556 -0 5.49889320764 -56.7 -1 -55.7388426724 -11.1736132576 10.7133486315 -1.56891703576e-05 -0.500877012288 -59.2 -1 -58.2712199007 -11.6027874799 11.0618550413 -0.00030352441867 -0.387544136326 -43.8 -1 -47.8644145516 -13.5291792916 12.7289932096 -0.00029735580264 4.8648979894 -57.0 -1 -60.0337685078 -7.31963344888 7.68442195505 -4.18641843844e-06 2.66898418801 -61.4 -1 -59.2111663399 -8.76533019434 9.06138167013 -5.30639063585e-05 -2.48483207196 -57.3 -1 -59.6677422323 -6.28011643769 6.92547648497 -0.000212818932535 1.72259500396 -52.0 -1 -56.2949415672 -7.03201381731 7.94896410141 -0.000914888086731 3.37890617117 -47.8 -1 -56.8189119769 -6.46920216447 7.59335180375 -0.00236602835322 7.897128366 -61.7 -1 -63.4983110578 -5.93860989293 7.00926983806 -0.00407403986933 0.731725152549 -55.7 -1 -54.4983819467 -13.7424428595 12.7391987516 -0.000500663594473 -0.197873281795 # DMSO rho = 0.0005 Kelly # A = -0.00252349882256 # B = 0.0117567296057 # D = -817.929979542 # Gamma = 4.3 # epsilon = 46.45 # rho(solvent) = 0.05279 # Number of solutes = 78 # MUE_neut = 0.522635771491 kcal/mol # MUE_cations = 1.00186621142 kcal/mol # MUE_anions = 2.58326725371 kcal/mol # MUE_ions = 2.49417423725 kcal/mol # MUE = 2.31724129801 kcal/mol #G_exp Charge G_ssvpe G_disp G_exch G_fmax Error -2.84 0 -0.274945158017 -5.19485134778 3.49077845252 -0.000662643520754 -0.860319303201 -4.42 0 -1.63697141139 -3.76428663732 2.5083105712 -0.00559227591604 -1.52146024657 -5.25 0 -3.83572695337 -1.96845798602 1.68081841967 -1.13069650552 0.00406302523645 -4.9 0 -3.50045491717 -3.13351405244 2.17105073302 -0.00679830388001 -0.430283459539 -4.23 0 -3.85833611967 -2.9408346769 2.19958731178 -0.0138066341197 0.383390118907 -7.63 0 -7.34738291462 -2.70234266472 2.03599415045 -0.0370285483902 0.420759977293 -5.66 0 -5.34605440297 -1.85979382183 1.60075098117 -0.0930770260573 0.038174269684 -82.4 1 -69.4445908217 -1.39846995621 1.3105326447 -12.5137644667 -0.353707400089 -79.8 1 -62.964928006 -3.51140539419 2.32686316185 -13.6431371213 -2.00739264038 -67.2 1 -54.7868480513 -2.92026586229 2.01654868407 -11.5180389737 0.00860420323859 -93.9 1 -78.569206065 -0.729146977685 0.874579897376 -17.1139874566 1.63776060196 -54.9 -1 -55.6708206456 -2.06292337152 1.81841912495 -0 1.01532489214 -59.5 -1 -59.3704909951 -1.76939307351 1.62759656218 -0.000404450758533 0.0126919571504 -52.9 -1 -50.6527528938 -3.86552219302 2.58452341196 -1.52147167034e-16 -0.96624832511 -47.7 -1 -44.0324652053 -6.31218019507 3.75438313981 -1.14885231515e-05 -1.10972625093 -54.0 -1 -60.8859263718 -1.40561337413 1.42629521055 -0 6.86524453535 -59.2 -1 -59.3640903984 -2.19507619258 1.84479731957 -0 0.514369271445 -55.6 -1 -55.3048571211 -4.21845315717 2.73990676407 -0.000742005720646 1.18414551989 -67.6 -1 -62.536401787 -1.56338546619 1.54703224368 -0 -5.04724499047 -64.6 -1 -58.8137645908 -2.20918688041 1.88313653568 -0 -5.46018506443 -60.0 -1 -55.836922403 -2.81463259638 2.1720906036 -0 -3.5205356042 -56.1 -1 -53.5013321454 -3.37328374467 2.42032161835 -0 -1.64570572827 -54.2 -1 -52.4579721451 -3.65356311911 2.47131205634 -1.046993307e-08 -0.559776781698 -60.4 -1 -55.539420162 -2.65326341771 2.09551996493 -0 -4.30283638524 -59.0 -1 -51.2165701551 -3.74421148157 2.63814956749 -0 -6.67736793082 -77.0 -1 -70.368912275 -0.939548935936 1.18466361782 -0 -6.87620240685 -45.4 -1 -46.3189842221 -4.29999132911 2.78162884768 -0.000300343503647 2.43764704705 -61.3 -1 -58.289856932 -2.0640230689 1.76145311101 -1.00036197083e-10 -2.70757310998 -47.4 -1 -46.2545389993 -4.49051809828 2.8806566588 -0.000673007964895 0.465073446722 -58.0 -1 -56.9808094209 -2.4154041552 1.9523844677 -0 -0.556170891597 -53.8 -1 -49.79795949 -4.26016534962 2.78876652913 -6.940956688e-05 -2.5305722799 -55.4 -1 -53.6413922597 -3.04690736201 2.27713659033 -1.90248550071e-06 -0.98883506611 -62.7 -1 -61.5804538562 -1.3588075633 1.40277711447 -0 -1.16351569495 -57.8 -1 -58.1540011312 -1.65383935315 1.5505221692 -0 0.457318315124 -49.2 -1 -52.0549228107 -3.30573267938 2.38405809245 -0.00202362859367 3.77862102624 -56.1 -1 -55.9551451877 -2.45591621015 1.95850848404 -0 0.352552913799 -56.7 -1 -57.062824909 -2.57879372633 1.93297658063 -1.56585368544e-06 1.00864362056 -57.2 -1 -55.5871736329 -2.56811073682 1.92932980295 -5.45522626566e-13 -0.97404543327 -38.0 -1 -44.7099244321 -4.96550096169 3.10171042337 -0.0047201482895 8.57843511869 -53.6 -1 -53.9799963712 -4.70813322389 2.95789089181 -0.00220165841808 2.13244036173 -58.7 -1 -48.3604607898 -4.82586263294 3.03734167727 -1.9240575387e-05 -8.5509990139 -59.5 -1 -61.7934305713 -3.28044614746 2.44561801777 -0.000408671636853 3.1286673726 -51.8 -1 -49.0115646188 -5.1831979961 3.15823672894 -0.000117897260043 -0.763356216794 -52.6 -1 -54.7530252907 -4.81619688981 3.03555267292 -0.01296565893 3.94663516654 -59.9 -1 -55.5891189122 -3.19413089443 2.33904167968 -0 -3.45579187302 -59.8 -1 -55.9836341177 -5.26699070697 3.28724137221 -0.00150718658829 -1.83510936091 -59.5 -1 -58.2014408473 -4.6141039634 2.9555818629 -0.179606473255 0.539569421061 -51.5 -1 -50.4057651654 -3.68836155605 2.49733847748 -3.39627268346e-06 0.0967916401977 -56.5 -1 -56.3581317711 -4.45284532515 2.86044348738 -1.36029537597 2.81082898483 -56.1 -1 -55.5490210569 -4.75060832337 3.04720013836 -0.0013701894048 1.15379943132 -51.3 -1 -50.3373038819 -3.68232365622 2.49171341936 -3.03763627392e-08 0.227914149105 -52.6 -1 -52.0257436202 -4.74673055827 3.02284552842 -0.00231190114219 1.15194055122 -48.2 -1 -49.723034859 -4.91127050733 3.08406632744 -0.0121359046596 3.36237494355 -56.4 -1 -51.0510331562 -4.39910902386 2.77976632548 -0.121357830008 -3.60826631542 -55.6 -1 -56.3209204594 -4.42214354985 2.84511781628 -0.000871431759388 2.29881762468 -54.0 -1 -51.7673979703 -4.94422503947 3.14473125261 -0.000535417720698 -0.432572825126 -54.6 -1 -54.6358065212 -4.86277817453 3.02833887971 -0.00313732388897 1.87338313993 -55.4 -1 -47.8681168575 -5.11147145203 3.20658106265 -3.96767096065e-05 -5.62695307638 -49.9 -1 -45.7148181018 -6.00030233185 3.52512850012 -8.21401419323e-06 -1.70999985249 -56.1 -1 -51.2380309791 -3.20997108491 2.27315336511 -0 -3.92515130112 -56.9 -1 -53.5588747641 -3.1624009441 2.27866213233 -0.000155657190866 -2.45723076698 -54.9 -1 -55.2774977081 -3.0511711969 2.26635062031 -0.000122740787704 1.16244102543 -57.6 -1 -58.5563602051 -1.80943933528 1.63491998812 -0 1.13087955226 -56.7 -1 -54.3404378124 -2.76367437168 2.03832194834 -0 -1.63420976428 -46.0 -1 -50.753656417 -2.56554771168 2.09091388001 -0.000124992933239 5.22841524165 -57.5 -1 -56.9252748326 -2.93302965633 2.14605396394 -0.00173656656435 0.213987091519 -55.7 -1 -53.2712244218 -4.07863734346 2.87304269301 -0.000154329489018 -1.22302659831 -54.5 -1 -60.7919254528 -1.42207650515 1.4199967173 -0 6.2940052406 -53.9 -1 -52.1385698234 -4.18808874293 2.769986213 -2.2179340921e-05 -0.343305467306 -56.4 -1 -53.52084769 -4.34515358851 2.89777469836 -0.000624422207196 -1.43114899763 -41.0 -1 -45.3064349369 -5.06006535309 3.25729879876 -0.000459777924161 6.10966126914 -54.2 -1 -56.1018569024 -2.77112580313 2.04065943948 -0 2.63232326606 -58.6 -1 -55.1602161876 -3.30793118105 2.34284750947 -4.92504293748e-05 -2.4746508904 -54.5 -1 -56.1896454777 -2.39126808481 1.82627874463 -0.00014727666583 2.25478209449 -49.2 -1 -53.0476427966 -2.67522313908 2.04809403489 -0.000280999140985 4.47505289995 -45.0 -1 -53.9063267591 -2.46890645491 1.95025221969 -0.00264162665134 9.427622621 -58.9 -1 -58.6283982926 -2.25952726921 1.85763869178 -0.00443461934685 0.134721489348 -52.9 -1 -51.0780788145 -5.14652714753 3.26272015711 -0.00158368760157 0.0634694924939 # DMSO rho = 0.001 Kelly # A = -0.00951029211751 # B = 0.0447912680331 # D = -162.072790508 # Gamma = 4.1 # epsilon = 46.45 # rho(solvent) = 0.05279 # Number of solutes = 78 # MUE_neut = 2.92933107855 kcal/mol # MUE_cations = 0.680458604168 kcal/mol # MUE_anions = 2.51639827722 kcal/mol # MUE_ions = 2.4129650562 kcal/mol # MUE = 2.45930559667 kcal/mol #G_exp Charge G_ssvpe G_disp G_exch G_fmax Error -2.84 0 -0.476242666764 -20.9207613751 24.5776379778 -0.00373544976917 -6.01689848613 -4.42 0 -2.33706490486 -15.060578462 17.2763047736 -0.0197942617194 -4.27886714505 -5.25 0 -5.32451200277 -7.76909416736 11.4250165514 -1.81185243224 -1.76955794901 -4.9 0 -4.92456256521 -12.474668432 14.9661333518 -0.0215671481301 -2.4453352065 -4.23 0 -5.09793715744 -11.6948179237 15.1573431925 -0.0358137537777 -2.5587743576 -7.63 0 -9.60353047298 -10.7470206531 13.9654660092 -0.0798832992759 -1.16503158385 -5.66 0 -6.88522218794 -7.29947464254 10.9674713824 -0.171921730195 -2.27085282169 -82.4 1 -75.0971961523 -5.46527724627 8.94169591238 -10.0314378753 -0.747784638515 -79.8 1 -69.3856049312 -13.9905951742 16.1412426485 -11.382843559 -1.18219898406 -67.2 1 -59.4930435951 -11.581838879 13.9309684218 -10.2675382893 0.211452341586 -93.9 1 -84.7376241822 -2.81449866393 5.92265322553 -12.8509288319 0.580398452508 -54.9 -1 -59.2660106678 -8.09847204186 11.8011031168 -7.27460707918e-07 0.66338032034 -59.5 -1 -63.6288330281 -6.94141840126 10.7147107415 -0.0138916500403 0.369432337893 -52.9 -1 -54.2507667087 -15.4811148675 17.5058770358 -0.000230865531198 -0.673764594069 -47.7 -1 -46.9128591871 -25.4859532144 25.9749496118 -0.00116621411879 -1.2749709961 -54.0 -1 -65.0175114914 -5.44933201763 9.08686294854 -0 7.37998056044 -59.2 -1 -63.5579244577 -8.66331197226 12.3979689763 -0.000187885806288 0.623455339525 -55.6 -1 -59.3012767002 -16.8720289233 18.8237368544 -0.00745971160311 1.75702848074 -67.6 -1 -66.9653008948 -6.13075955865 10.1974264617 -0 -4.70136600829 -64.6 -1 -63.2360120982 -8.7445470124 12.558779062 -3.13804890724e-10 -5.17821995105 -60.0 -1 -60.2748576472 -11.2212357545 14.6116694592 -1.86174998298e-08 -3.11557603888 -56.1 -1 -57.9852638339 -13.5264536216 16.3934833389 -2.66361770477e-07 -0.981765617005 -54.2 -1 -55.9806848232 -14.5971231024 16.7647435287 -0.000354029738574 -0.386581573407 -60.4 -1 -59.5080410715 -10.5181290137 13.942167502 -2.56604543445e-05 -4.31597175632 -59.0 -1 -54.7224655794 -14.9886614193 17.9809908752 -0.000138610697759 -7.26972526582 -77.0 -1 -77.2250807744 -3.64195680531 7.53929283738 -1.08840129455e-06 -3.67225416929 -45.4 -1 -49.2519634978 -17.1683473133 19.2419816871 -0.00726953364734 1.78559865759 -61.3 -1 -62.0276798575 -8.11491655083 11.7693519406 -0.000672946021782 -2.92608258628 -47.4 -1 -49.3961024237 -17.9605930558 19.9018411999 -0.0107134128639 0.0655676924974 -58.0 -1 -61.2732252184 -9.56545905185 13.0991388035 -6.22009842847e-05 -0.260392332323 -53.8 -1 -53.5194671692 -17.1152491493 18.835527937 -0.00259294108955 -1.99821867743 -55.4 -1 -57.7099754283 -12.159641851 15.2131084535 -0.00107398169313 -0.742417192486 -62.7 -1 -66.2336248496 -5.25972536682 8.85416482302 -0 -0.0608146066395 -57.8 -1 -62.2988267006 -6.43664634 9.76830438743 -0 1.1671686532 -49.2 -1 -55.3002763019 -13.1932420996 16.3538935658 -0.0214105475162 2.96103538333 -56.1 -1 -59.499067686 -9.70055161768 13.4106192877 -0.000344410431889 -0.310655573533 -56.7 -1 -60.9062576787 -10.2053792726 12.9317056282 -0.00123716387242 1.4811684869 -57.2 -1 -59.362270621 -10.1646812215 12.9164058348 -0.000475170199704 -0.588978822063 -38.0 -1 -47.8099467294 -19.8192083181 21.713129523 -0.0402948190906 7.95632034351 -53.6 -1 -57.8644682604 -18.8801735444 20.4305069767 -0.0143708598635 2.72850568798 -58.7 -1 -51.6076340585 -19.4038494377 20.8863137958 -0.00135903556609 -8.57347126396 -59.5 -1 -67.1736340397 -13.0583934664 16.6581277984 -0.00519349808748 4.07909320579 -51.8 -1 -52.3805374761 -20.8485979531 21.7739510267 -0.00291656763856 -0.341899029807 -52.6 -1 -58.7272310345 -19.2926960399 21.1602689591 -0.0451119528197 4.30477006815 -59.9 -1 -59.3352877136 -12.7199247014 15.9905072611 -7.46710664271e-05 -3.83522017505 -59.8 -1 -60.1823627509 -21.1713122758 22.8282757246 -0.00852563251438 -1.26607506539 -59.5 -1 -63.3495913128 -18.4809121652 20.3984811703 -0.411765850057 2.34378815776 -51.5 -1 -53.9471776258 -14.740917053 16.9464680625 -0.000986712260943 0.24261332866 -56.5 -1 -61.4694474305 -17.8066073098 19.7668658853 -2.49660792573 5.5057967807 -56.1 -1 -59.6320996943 -19.0547407679 21.0639615661 -0.00908335960803 1.53196225567 -51.3 -1 -53.9286033454 -14.7190149119 16.9197745033 -0.000726226993803 0.428569980984 -52.6 -1 -55.7983933214 -19.0214362438 20.8797693579 -0.0163741373401 1.35643434467 -48.2 -1 -53.7381542204 -19.6267154907 21.5012679893 -0.0371282983033 3.70073002018 -56.4 -1 -55.4023093422 -17.5925805932 19.1315822224 -0.400494474921 -2.13619781201 -55.6 -1 -60.9135995395 -17.7176946994 19.514687626 -0.00801433945302 3.52462095236 -54.0 -1 -55.829768795 -19.8766017028 21.6746660008 -0.00576547021209 0.0374699672904 -54.6 -1 -58.862396575 -19.5127118539 20.992797564 -0.0383382136816 2.82064907854 -55.4 -1 -51.1713267221 -20.5592721125 22.1085270803 -0.00180798195244 -5.77612026374 -49.9 -1 -48.6978098824 -24.2090339912 24.3765162595 -0.00108543850366 -1.36858694739 -56.1 -1 -54.6416423593 -12.7951377704 15.0061995771 -0 -3.66941944734 -56.9 -1 -57.4087081304 -12.6002799219 15.4499351379 -0.00455073790358 -2.33639634768 -54.9 -1 -59.8160227207 -12.1740618859 15.1303364376 -0.0062841782906 1.96603234721 -57.6 -1 -62.6362385441 -7.10576069685 10.812439424 -8.08524405648e-05 1.32964066938 -56.7 -1 -58.0381628825 -10.9664049105 13.5882904767 -2.40680932014e-05 -1.28369861562 -46.0 -1 -53.5861714261 -10.142299338 14.0682421706 -0.00523409675634 3.66546269029 -57.5 -1 -61.2640635801 -11.6525336885 14.6431324605 -0.0289149019786 0.802379710049 -55.7 -1 -58.0846613344 -16.3562695741 19.334068575 -0.0022835736977 -0.590854092776 -54.5 -1 -64.391884547 -5.5400744105 9.34931525186 -0 6.08264370565 -53.9 -1 -55.7388426724 -16.7872818618 18.9684972786 -0.000863924337655 -0.34150881999 -56.4 -1 -58.2712199007 -17.4320749535 19.5855445822 -0.00755868183158 -0.274691046256 -41.0 -1 -47.8644145516 -20.326293822 22.5372926208 -0.00744590322421 4.66086165609 -54.2 -1 -60.0337685078 -10.9970469712 13.6056374114 -0.000328400165575 3.22550646772 -58.6 -1 -59.2111663399 -13.1690676232 16.0436105892 -0.00210826477047 -2.26126836136 -54.5 -1 -59.6677422323 -9.43527239883 12.2618880778 -0.00582856719827 2.3469551205 -49.2 -1 -56.2949415672 -10.5649260706 14.0740219619 -0.0169539201227 3.60279959595 -45.0 -1 -56.8189119769 -9.71935556139 13.4443933432 -0.0339930651509 8.12786726025 -58.9 -1 -63.4983110578 -8.92219158133 12.410248226 -0.0506034286183 1.1608578418 -52.9 -1 -54.4983819467 -20.6467018711 22.555362022 -0.0109038295829 -0.299374374603 # MeCN rho = 0.0005 Fawcett # A = 0.00143581339031 # B = -0.0249590426422 # D = -1.48231026802 # Gamma = 2.0 # epsilon = 35.94 # rho(solvent) = 0.03764 # Number of solutes = 76 # MUE_neut = 2.02525309232 kcal/mol # MUE_cations = 2.15377727967 kcal/mol # MUE_anions = 2.2343814645 kcal/mol # MUE_ions = 2.18882257742 kcal/mol # MUE = 2.17375696695 kcal/mol #G_exp Charge G_ssvpe G_disp G_exch G_fmax -3.57 0 -0.271595512452 3.17043545075 -7.41077326809 -0.0682512126279 -4.68 0 -1.61674678109 2.29620699797 -5.32518824589 -0.183722642072 -4.43 0 -3.7915314612 1.19648531785 -3.5683150185 -2.16700960669 -5.33 0 -3.46339420771 1.90471060933 -4.60915884737 -0.201193411094 -4.73 0 -3.81506306643 1.79028789939 -4.6695952131 -0.279283448768 -4.85 0 -5.2425906411 1.041587747 -3.28764212184 -0.571197772047 -5.62 0 -5.29212623888 1.12528610683 -3.39824802243 -0.679145035948 -76.2 1 -68.976468755 0.846950444798 -2.78197804637 -6.64577697735 -71.7 1 -63.8296360594 1.5966105183 -4.2649403091 -6.52152378773 -66.9 1 -59.1664876655 1.93136924387 -4.70567670613 -5.77757738773 -63.5 1 -55.3809740201 1.95768869772 -5.04936250496 -4.9047922845 -62.1 1 -55.4704568709 1.58951997517 -4.15460068974 -5.20356129825 -55.8 1 -47.8043618951 2.58574645005 -6.07851816067 -3.54192843283 -53.9 1 -45.0326525539 3.5753533234 -8.05863484033 -3.51596161565 -72.8 1 -62.4915348597 2.13658043214 -4.9396156498 -6.90901676422 -70.4 1 -60.7639385303 2.47177593407 -5.60478204238 -6.70094475205 -67.0 1 -57.6107034297 1.77750139671 -4.35678246445 -5.62080696676 -65.2 1 -55.606061668 2.10793040109 -4.86562374988 -5.56471428142 -62.7 1 -54.4139191716 1.77431699461 -4.28088884257 -6.38360658138 -85.3 1 -78.0628059205 0.439655132308 -1.85661941387 -7.69492988187 -83.7 1 -75.6952126798 0.749734307042 -2.56896559339 -7.31835733659 -88.1 1 -74.8179544369 0.752354487246 -2.60606361518 -13.6938928763 -67.0 1 -54.9879648373 1.87570716551 -4.96232175495 -9.04786605263 -73.5 1 -59.9924156335 1.37080688544 -3.8180315085 -9.41755689141 -65.2 1 -49.2158189522 2.5947850553 -5.75938514004 -6.43483172432 -62.8 -1 -58.959974298 1.33670553827 -3.9167227535 -0 -59.4 -1 -54.9020587905 2.57257882657 -5.81703403931 -0.0707788359254 -59.1 -1 -52.0834117408 2.23266655848 -5.24709890059 -0.000334563552474 -70.1 1 -60.6767774645 1.93361707095 -4.56603919259 -6.06510649373 -65.7 1 -56.7936860961 2.50371060386 -5.57019393542 -8.08153180589 -50.7 -1 -47.2829642742 2.6270378772 -5.91857131426 -0.113197526005 -49.0 -1 -46.0024056931 2.61692960556 -5.90543467533 -0.0468490790907 -69.5 1 -57.8583186676 1.5743460598 -4.11714801524 -7.94969234648 -66.4 -1 -61.1798518088 0.838368022897 -2.97865160529 -0 -63.3 -1 -57.7749854096 1.02343531062 -3.29250050724 -0 -58.6 -1 -54.5631409243 1.69154058273 -4.53159011909 -0.0398582742251 -55.2 -1 -51.6930380978 2.01414345437 -5.06152471155 -0.113721988938 -57.9 1 -48.7837786802 2.45332298149 -5.66549014444 -5.45047621794 -71.4 1 -56.498693893 2.75024496652 -6.08533243048 -9.83035218717 -81.9 1 -68.8484568225 1.16977314137 -3.3995419744 -10.6560977787 -74.3 1 -58.9124090799 2.41560837525 -5.41785552584 -10.1886103846 -74.2 1 -60.6084416829 2.46875255132 -5.58886029255 -6.41534612464 -61.4 1 -49.2045237817 3.28535068019 -7.46820082834 -4.88830439366 -60.8 1 -51.9555253102 3.37577241286 -7.87679182432 -4.81397513582 -72.8 1 -65.2283546742 1.23110756353 -3.54764066623 -6.49523474374 -96.2 1 -70.8477020027 0.681980520753 -2.43253531393 -3.81159555502 -69.5 1 -60.7113532364 1.93117617066 -4.73382485811 -6.67734917082 -66.4 1 -55.2854043274 2.38662788867 -5.51886430732 -11.6693570638 -81.2 1 -66.1037303887 1.87097279687 -4.81954091 -12.1068735816 -71.7 1 -63.1343555636 1.95412069413 -4.96642297333 -6.45572167711 -74.1 1 -65.7880931239 2.05630731819 -4.79856085046 -14.0925870044 -78.4 1 -59.9511882612 1.85322244366 -4.59898901147 -10.3441050341 -70.7 1 -57.8977890134 1.69467238046 -4.23434788345 -10.9502268231 -69.6 1 -58.325562221 1.57359277796 -4.13099096657 -6.03407521074 -53.4 1 -44.2126859259 4.58805477979 -10.1635531702 -3.81735972861 -58.4 -1 -52.2593653969 3.48614376031 -7.47240521881 -0.0702916031791 -40.0 -1 -44.3961069448 3.01528890399 -6.58476750919 -0.169811907908 -57.5 -1 -53.5798335805 2.8707657134 -6.27982146276 -0.117666518438 -50.5 -1 -48.7163841628 2.6926367156 -5.93545182814 -0.0478582860899 -55.9 -1 -54.3365472537 2.9302812012 -6.4446374027 -0.270372294666 -47.8 -1 -43.9660747031 3.13161323199 -6.75108051891 -0.0159676031966 -63.7 -1 -55.5675953373 3.21353258325 -6.97889893637 -0.0998000086452 -54.6 -1 -48.6104605638 2.54433398997 -5.81293372464 -0.0169269530571 -52.3 -1 -50.8548109441 2.97815963004 -6.5583860834 -0.246061911574 -50.9 -1 -47.5113149713 2.69972564335 -6.08438425554 -0.0233320001936 -50.5 -1 -46.7839687414 2.55710090538 -5.94952797621 -0.0780480695356 -57.8 -1 -57.5731783632 2.71639786945 -6.0760903431 -2.34561057063 -52.0 -1 -49.3669859841 2.98705541117 -6.54721407142 -0.262890170499 -59.4 -1 -54.2261055864 2.96640050208 -6.42941548901 -0.139639115344 -60.7 -1 -56.5812113887 2.04758834241 -5.23561144112 -0.0202502906934 -54.8 -1 -54.0487086585 1.70270763479 -4.62445459973 -0.0926527248986 -59.6 -1 -54.9998247664 2.83448203159 -6.3264977638 -0.049385490115 -58.7 -1 -54.7749253713 1.47962827086 -4.08327626004 -0.0136758570417 -58.0 -1 -57.5818379939 1.6509350075 -4.32991392272 -0.0786836863035 -55.0 -1 -58.1784112497 0.99822405909 -3.21613185739 -0 -49.6 -1 -53.5477678464 1.49212690745 -4.14039836361 -0.129495632288 # MeCN rho = 0.001 Fawcett # A = -0.00255495460391 # B = 0.0101557204675 # D = -2.36787664134 # Gamma = 2.7 # epsilon = 35.94 # rho(solvent) = 0.03764 # Number of solutes = 76 # MUE_neut = 1.30389659291 kcal/mol # MUE_cations = 2.25423955034 kcal/mol # MUE_anions = 2.03797370657 kcal/mol # MUE_ions = 2.16021092261 kcal/mol # MUE = 2.08133986593 kcal/mol #G_exp Charge G_ssvpe G_disp G_exch G_fmax -3.57 0 -0.470443851726 -6.0281412211 5.57261995384 -0.0188658521823 -4.68 0 -2.30769746154 -4.33742431567 3.91728818515 -0.0564209540264 -4.43 0 -5.26192420796 -2.22964034158 2.59046901757 -1.10156644386 -5.33 0 -4.87222827518 -3.58011392828 3.39343663235 -0.0597274499399 -4.73 0 -5.0394281742 -3.36138244232 3.43666524718 -0.0832321128227 -4.85 0 -6.58012708228 -1.93195246602 2.37618949544 -0.191929465104 -5.62 0 -6.81431361752 -2.0853204178 2.48663934573 -0.234141023132 -76.2 1 -74.5895409888 -1.56290380485 2.02720736361 -3.41373498095 -71.7 1 -69.4778488237 -2.98937905754 3.15070543642 -3.33641312204 -66.9 1 -64.9070698241 -3.63841419185 3.49659962278 -2.98494093251 -63.5 1 -60.5169508018 -3.67799883682 3.74425149981 -2.48655625586 -62.1 1 -60.0984019835 -2.97742321584 3.07097438292 -2.6485855093 -55.8 1 -52.2054623332 -4.89780727232 4.54844259549 -1.76455485355 -53.9 1 -49.4416596114 -6.81325679437 6.0725265731 -1.74253432814 -72.8 1 -68.8553594267 -4.01957890254 3.65964139496 -3.70344286675 -70.4 1 -67.0368369747 -4.66379183391 4.17067881208 -3.60037238029 -67.0 1 -62.4969941921 -3.33471405036 3.22167663769 -2.84781155589 -65.2 1 -60.5650807783 -3.9714538787 3.6143866928 -2.86746327457 -62.7 1 -59.0827151509 -3.32273087182 3.15851764531 -3.45731725681 -85.3 1 -84.190435922 -0.801345511231 1.34280160096 -4.02410628438 -83.7 1 -82.7615968525 -1.37982857833 1.86868491227 -3.86862159559 -88.1 1 -81.5774864774 -1.38484837339 1.89814138015 -8.9779298368 -67.0 1 -60.296506724 -3.51845207297 3.67416036714 -5.82971047408 -73.5 1 -65.6738863999 -2.55395492711 2.81872258493 -5.95968150943 -65.2 1 -54.2756160838 -4.89225577174 4.30058143982 -3.71579870471 -62.8 -1 -63.1186678268 -2.49022914331 2.8112665843 -0.0025966242646 -59.4 -1 -58.8591335257 -4.85724576532 4.2682638074 -0.0292877455734 -59.1 -1 -55.5711093904 -4.21041610588 3.80161829162 -0.00390096614054 -70.1 1 -66.7287298236 -3.62905818261 3.38874691849 -3.16867716489 -65.7 1 -63.1876938688 -4.71519859105 4.15490588805 -4.87341163014 -50.7 -1 -50.3844298433 -4.9531002246 4.36971704725 -0.0444080910913 -49.0 -1 -48.9081510577 -4.9326916463 4.3629319634 -0.029038076104 -69.5 1 -63.6702486533 -2.94478019123 3.0468564588 -4.71808050399 -66.4 -1 -65.8012708228 -1.53039252367 2.0080469293 -0 -63.3 -1 -61.8914475509 -1.87811003692 2.21539630073 -0 -58.6 -1 -58.3162750808 -3.16869129899 3.28862428775 -0.0243695290168 -55.2 -1 -54.9079573795 -3.79486187568 3.70818349756 -0.0590168071783 -57.9 1 -53.0500273326 -4.62605980864 4.21695351193 -2.90303234508 -71.4 1 -63.1004700521 -5.1866230584 4.5541970977 -6.29467326126 -81.9 1 -76.1457644812 -2.1661344525 2.51409191321 -6.81208373064 -74.3 1 -65.6851815704 -4.54305853292 4.04284022114 -6.55694167021 -74.2 1 -66.8881172296 -4.66289416322 4.159636516 -3.37596700163 -61.4 1 -54.4514442381 -6.25224155838 5.62057332215 -2.503583556 -60.8 1 -57.1293409131 -6.40014991827 5.90283857296 -2.44523905508 -72.8 1 -70.8564871354 -2.29128106355 2.60516760169 -3.36440625348 -96.2 1 -77.4867522245 -1.25832476699 1.74292090895 -1.75089833331 -69.5 1 -66.4225052009 -3.63363241121 3.51519419865 -3.4882552252 -66.4 1 -61.0834036028 -4.50161052658 4.10658913888 -7.8641758708 -81.2 1 -72.8488297114 -3.51407147195 3.5784178757 -7.80119552638 -71.7 1 -68.8001385931 -3.67476355585 3.68562082477 -3.29242920579 -74.1 1 -72.9115806586 -3.86392756012 3.5558023825 -9.60723773464 -78.4 1 -66.2053869233 -3.48516121389 3.41738794954 -6.62399631846 -70.7 1 -63.0571718985 -3.17401797611 3.1301855796 -7.05222581766 -69.6 1 -63.8955245541 -2.94771731379 3.04293039821 -3.17304640931 -53.4 1 -48.5788968373 -8.76905052372 7.67640804331 -1.90048510099 -58.4 -1 -56.0780742934 -6.63880904981 5.57053292904 -0.0236906714392 -40.0 -1 -47.4628084891 -5.68211324588 4.92305073698 -0.0901365302369 -57.5 -1 -57.4238938596 -5.43467092425 4.63257609694 -0.0451563805304 -50.5 -1 -51.6156661798 -5.08099659504 4.3786445299 -0.0222107263704 -55.9 -1 -58.2665763306 -5.54161471595 4.79798797736 -0.096567802544 -47.8 -1 -46.3724480292 -5.94896042489 4.9986847665 -0.0129441283212 -63.7 -1 -59.7247828434 -6.09798061166 5.17616254132 -0.0324057557431 -54.6 -1 -51.5911305594 -4.81189882162 4.25086873281 -0.0132669066649 -52.3 -1 -54.877711423 -5.62000892754 4.87596738862 -0.0832689266197 -50.9 -1 -50.4005568367 -5.09520902605 4.51240031645 -0.027960226063 -50.5 -1 -49.8770256836 -4.82946230504 4.36890125928 -0.030534913358 -57.8 -1 -62.8111881851 -5.12747029819 4.48320300912 -1.31032669796 -52.0 -1 -53.3416309846 -5.63560323294 4.87497750501 -0.0851791747245 -59.4 -1 -58.4083307205 -5.6193485458 4.76011490768 -0.086662346281 -60.7 -1 -60.6390013942 -3.85463793923 3.82569339236 -0.00861611776692 -54.8 -1 -57.8689235777 -3.18482190324 3.37144845253 -0.0458571501218 -59.6 -1 -59.0734907616 -5.38609767975 4.6795190389 -0.0140624244022 -58.7 -1 -58.3138905448 -2.75797087676 2.96242648527 -0.0296122727911 -58.0 -1 -61.4918495187 -3.08636446751 3.16103696463 -0.0372950045697 -55.0 -1 -61.3185314023 -1.84119506523 2.3141656071 -0.00287441849509 -49.6 -1 -56.4361939495 -2.77319048949 3.04834913996 -0.0805150634156 # MeCN rho = 0.0005 Kelly # A = -0.00380518917653 # B = 0.0322301408668 # D = -0.44491610064 # Gamma = 1.2 # epsilon = 35.94 # rho(solvent) = 0.03764 # Number of solutes = 76 # MUE_neut = 2.31356549322 kcal/mol # MUE_cations = 2.63953753528 kcal/mol # MUE_anions = 2.67070424458 kcal/mol # MUE_ions = 2.65308827845 kcal/mol # MUE = 2.62181644297 kcal/mol #G_exp Charge G_ssvpe G_disp G_exch G_fmax -3.57 0 -0.271595512452 -8.40228036838 9.56968862093 -0.923057998183 -4.68 0 -1.61674678109 -6.0854022359 6.87652846977 -1.67209279669 -4.43 0 -3.7915314612 -3.17092249737 4.60784082755 -7.34986341574 -5.33 0 -3.46339420771 -5.04785945299 5.95190452846 -1.76575733462 -4.73 0 -3.81506306643 -4.74461666368 6.02994728872 -2.14975954476 -4.85 0 -5.2425906411 -2.76041332949 4.24540196616 -3.30243797385 -5.62 0 -5.29212623888 -2.9822305204 4.38822971031 -3.66387193351 -80.2 1 -68.976468755 -2.24458602165 3.592427226 -14.3976040006 -75.7 1 -63.8296360594 -4.23133333646 5.50740783295 -14.2354833013 -70.9 1 -59.1664876655 -5.11851010183 6.07654008555 -13.2376297341 -67.5 1 -55.3809740201 -5.18826185481 6.52034884331 -11.9987260707 -66.1 1 -55.4704568709 -4.21254199619 5.3649239434 -12.4320621208 -59.8 1 -47.8043618951 -6.85273899197 7.84931935845 -9.86976098699 -57.9 1 -45.0326525539 -9.47539273575 10.4062860031 -9.82628240927 -76.8 1 -62.4915348597 -5.66236029696 6.37863040274 -14.7371164236 -74.4 1 -60.7639385303 -6.55069460599 7.23757386625 -14.469195644 -71.0 1 -57.6107034297 -4.71072990518 5.62600555511 -13.0209289469 -69.2 1 -55.606061668 -5.58643205393 6.28308309384 -12.9428074106 -66.7 1 -54.4139191716 -4.70229061044 5.52800251232 -14.0540804379 -89.3 1 -78.0628059205 -1.16517296896 2.39749200732 -15.7211954379 -87.7 1 -75.6952126798 -1.98694404835 3.31735972985 -15.2549550846 -92.1 1 -74.8179544369 -1.9938880436 3.36526519183 -22.2166678568 -71.0 1 -54.9879648373 -4.9709945963 6.40795127766 -17.3256869918 -77.5 1 -59.9924156335 -3.63290909444 4.93030502478 -17.7470314146 -69.2 1 -49.2158189522 -6.87669308174 7.43721612366 -14.121638284 -58.8 -1 -58.959974298 -3.54253378659 5.0577471216 -0 -55.4 -1 -54.9020587905 -6.81784218803 7.51165936938 -0.943419429064 -55.1 -1 -52.0834117408 -5.91700751673 6.77569004277 -0.0379708170879 -74.1 1 -60.6767774645 -5.12446728772 5.89622320416 -13.62905754 -69.7 1 -56.7936860961 -6.63532779066 7.1929095105 -16.1904521888 -46.7 -1 -47.2829642742 -6.96216943239 7.642776605 -1.2504459599 -45.0 -1 -46.0024056931 -6.93538051531 7.62581298466 -0.73651806184 -73.5 1 -57.8583186676 -4.17232812237 5.31656051087 -16.0314557139 -62.4 -1 -61.1798518088 -2.22184090788 3.84639596189 -0 -59.3 -1 -57.7749854096 -2.71230578649 4.25167570221 -0 -54.6 -1 -54.5631409243 -4.48291676376 5.85173838526 -0.668457593404 -51.2 -1 -51.6930380978 -5.33787811441 6.53605415851 -1.25391886001 -61.9 1 -48.7837786802 -6.50179063565 7.31596752537 -12.7827247098 -75.4 1 -56.498693893 -7.2886925627 7.85811876951 -18.2097596254 -85.9 1 -68.8484568225 -3.10012995183 4.38990061791 -19.1126842317 -78.3 1 -58.9124090799 -6.40183947737 6.9961916928 -18.6050884743 -78.2 1 -60.6084416829 -6.54268204434 7.21701377317 -14.0959653071 -65.4 1 -49.2045237817 -8.70682843167 9.64384604688 -11.9745089104 -64.8 1 -51.9555253102 -8.94646388904 10.1714682616 -11.8649270479 -76.8 1 -65.2283546742 -3.26267828917 4.58114359819 -14.2010245263 -100.2 1 -70.8477020027 -1.8073831277 3.14118441782 -10.3139935072 -73.5 1 -60.7113532364 -5.11799841968 6.1128883909 -14.438604443 -70.4 1 -55.2854043274 -6.32503546187 7.1266264736 -20.1832418308 -85.2 1 -66.1037303887 -4.95844758398 6.2235753458 -20.6339308678 -75.7 1 -63.1343555636 -5.17880594032 6.4132472679 -14.1491270317 -78.1 1 -65.7880931239 -5.4496206844 6.19648335015 -22.6025376548 -82.4 1 -59.9511882612 -4.91140564079 5.93877200377 -18.7749383504 -74.7 1 -57.8977890134 -4.49121664654 5.46790318519 -19.42748739 -73.6 1 -58.325562221 -4.17033177666 5.33443620738 -13.5871759062 -57.4 1 -44.2126859259 -12.1592516877 13.1244116643 -10.3233492239 -54.4 -1 -52.2593653969 -9.23896976728 9.64927526542 -0.939517417424 -36.0 -1 -44.3961069448 -7.99111136515 8.5030498741 -1.59493743474 -53.5 -1 -53.5798335805 -7.60809635477 8.10926657984 -1.27983654999 -46.5 -1 -48.7163841628 -7.13601931535 7.66457477041 -0.74599694937 -51.9 -1 -54.3365472537 -7.76582415669 8.32209689699 -2.10833723462 -43.8 -1 -43.9660747031 -8.29939381805 8.71781338919 -0.386106048944 -59.7 -1 -55.5675953373 -8.51649628474 9.01200014114 -1.15942087099 -50.6 -1 -48.6104605638 -6.74298779034 7.50636454611 -0.399861913993 -48.3 -1 -50.8548109441 -7.89271145306 8.46898297971 -1.9924590427 -46.9 -1 -47.5113149713 -7.15480637455 7.85689437111 -0.484768006137 -46.5 -1 -46.7839687414 -6.77682263872 7.68275159881 -1.00041470308 -53.8 -1 -57.5731783632 -7.19899106785 7.84618426615 -7.70754932443 -48.0 -1 -49.3669859841 -7.91628703072 8.45455632382 -2.07313400566 -55.4 -1 -54.2261055864 -7.86154744058 8.30244051715 -1.41829646304 -56.7 -1 -56.5812113887 -5.42651367587 6.76085604284 -0.445268039828 -50.8 -1 -54.0487086585 -4.51251165814 5.97165625773 -1.10886246896 -55.6 -1 -54.9998247664 -7.51193742893 8.16954067685 -0.760190411638 -54.7 -1 -54.7749253713 -3.92130726704 5.27282119533 -0.351832130346 -54.0 -1 -57.5818379939 -4.37530396644 5.59130963759 -1.00529514589 -51.0 -1 -58.1784112497 -2.64549098861 4.15305924573 -0 -45.6 -1 -53.5477678464 -3.95443112353 5.3465841786 -1.35555092874 # MeCN rho = 0.001 Kelly # A = -0.0081782662921 # B = 0.045277890263 # D = -0.339143702735 # Gamma = 1.3 # epsilon = 35.94 # rho(solvent) = 0.03764 # Number of solutes = 76 # MUE_neut = 2.88846107817 kcal/mol # MUE_cations = 2.84427690779 kcal/mol # MUE_anions = 2.73352473821 kcal/mol # MUE_ions = 2.79612379058 kcal/mol # MUE = 2.80462854076 kcal/mol #G_exp Charge G_ssvpe G_disp G_exch G_fmax -3.57 0 -0.470443851726 -19.2957417236 24.8447636537 -0.934382840189 -4.68 0 -2.30769746154 -13.8838517996 17.464693435 -1.58342103015 -4.43 0 -5.26192420796 -7.13695359643 11.5492517033 -6.62189203244 -5.33 0 -4.87222827518 -11.4597437531 15.1291729569 -1.62744062859 -4.73 0 -5.0394281742 -10.7595965426 15.3219018218 -1.90939066344 -4.85 0 -6.58012708228 -6.18407141428 10.5939157702 -2.85496444127 -5.62 0 -6.81431361752 -6.67499362024 11.0863413167 -3.14173695622 -80.2 1 -74.5895409888 -5.00276736247 9.038026681 -11.4155015578 -75.7 1 -69.4778488237 -9.5688345864 14.0469891287 -11.2902683808 -70.9 1 -64.9070698241 -11.6463596247 15.5891110356 -10.7010769455 -67.5 1 -60.5169508018 -11.7730678516 16.6932330472 -9.80004280762 -66.1 1 -60.0984019835 -9.53056460813 13.691519135 -10.1024830199 -59.8 1 -52.2054623332 -15.6776061927 20.2786090229 -8.30816257615 -57.9 1 -49.4416596114 -21.8088526096 27.0735289216 -8.25807974753 -76.8 1 -68.8553594267 -12.866446471 16.3160104705 -11.87210729 -74.4 1 -67.0368369747 -14.9285359083 18.5944008778 -11.7118554362 -71.0 1 -62.4969941921 -10.6742325167 14.3634045198 -10.4614882458 -69.2 1 -60.5650807783 -12.7124009707 16.1142485724 -10.496184883 -66.7 1 -59.0827151509 -10.6358750348 14.0818187933 -11.4854413086 -89.3 1 -84.190435922 -2.5650620065 5.98669722428 -12.3563972322 -87.7 1 -82.7615968525 -4.41675383732 8.33127601972 -12.1241744598 -92.1 1 -81.5774864774 -4.43282191959 8.4626036517 -18.1840834041 -71.0 1 -60.296506724 -11.262367615 16.3807413216 -14.7706486534 -77.5 1 -65.6738863999 -8.17506638278 12.5668890051 -14.9282969585 -69.2 1 -54.2756160838 -15.6598361509 19.1735539711 -11.8911618434 -58.8 -1 -63.1186678268 -7.97108372539 12.5336474464 -0.359617312159 -55.4 -1 -58.8591335257 -15.5477710853 19.0294702285 -1.15476177318 -55.1 -1 -55.5711093904 -13.4773056483 16.9489950398 -0.437470462574 -74.1 1 -66.7287298236 -11.6164115642 15.1082645092 -11.0133185521 -69.7 1 -63.1876938688 -15.0930860528 18.524079454 -13.5498229401 -46.7 -1 -50.3844298433 -15.8545958297 19.4817856182 -1.41101871174 -45.0 -1 -48.9081510577 -15.789269116 19.4515352501 -1.15001154561 -73.5 1 -63.6702486533 -9.42607611844 13.5839926699 -13.3401360818 -62.4 -1 -65.8012708228 -4.89870057606 8.95260250604 -0 -59.3 -1 -61.8914475509 -6.01172482058 9.8770413103 -0 -54.6 -1 -58.3162750808 -10.1428030075 14.6618814582 -1.05694281664 -51.2 -1 -54.9079573795 -12.1471398801 16.5324287937 -1.61808855723 -61.9 1 -53.0500273326 -14.8077578131 18.8007102961 -10.5586727244 -75.4 1 -63.1004700521 -16.6020893144 20.3042646837 -15.3265892509 -85.9 1 -76.1457644812 -6.9336748097 11.2087348329 -15.920752847 -78.3 1 -65.6851815704 -14.5420753879 18.0244500102 -15.6308027998 -78.2 1 -66.8881172296 -14.9256625148 18.5451703115 -11.35451706 -65.4 1 -54.4514442381 -20.0130743257 25.0585571856 -9.83229698891 -64.8 1 -57.1293409131 -20.4865206845 26.3169981886 -9.72129782702 -76.8 1 -70.8564871354 -7.33426208789 11.6147833296 -11.3357791101 -100.2 1 -77.4867522245 -4.02782695656 7.77057441714 -8.27714103098 -73.5 1 -66.4225052009 -11.6310534132 15.6720124081 -11.5348127322 -70.4 1 -61.0834036028 -14.4094026459 18.3086658382 -17.0606337707 -85.2 1 -72.8488297114 -11.2483455569 15.9538865223 -16.9947116741 -75.7 1 -68.8001385931 -11.7627118988 16.4318362039 -11.2183583145 -78.1 1 -72.9115806586 -12.3682152597 15.85305844 -18.787012399 -82.4 1 -66.2053869233 -11.1558054435 15.2359566276 -15.7075639364 -74.7 1 -63.0571718985 -10.159853402 13.9555041545 -16.1885549185 -73.6 1 -63.8955245541 -9.4354776829 13.566488866 -11.0206277708 -57.4 1 -48.5788968373 -28.0692385697 34.2242150236 -8.61038955024 -54.4 -1 -56.0780742934 -21.25045517 24.8354589391 -1.04266267322 -36.0 -1 -47.4628084891 -18.1881255955 21.9487481702 -1.98407839798 -53.5 -1 -57.4238938596 -17.3960766115 20.6537067285 -1.42241686628 -46.5 -1 -51.6156661798 -16.2639849334 19.5215875782 -1.01077690764 -51.9 -1 -58.2665763306 -17.7383976866 21.3911729668 -2.05102190086 -43.8 -1 -46.3724480292 -19.0422884389 22.2859521431 -0.779386253957 -59.7 -1 -59.7247828434 -19.5192936931 23.0772125207 -1.21240263261 -50.6 -1 -51.5911305594 -15.4026180636 18.9519166683 -0.788684097096 -48.3 -1 -54.877711423 -17.989333158 21.7388335032 -1.90979724183 -46.9 -1 -50.4005568367 -16.3094781274 20.1179194529 -1.12925709231 -46.5 -1 -49.8770256836 -15.4588377883 19.4781485391 -1.17818201504 -53.8 -1 -62.8111881851 -16.4127446489 19.9877472527 -7.1989775834 -48.0 -1 -53.3416309846 -18.0392496544 21.7344202426 -1.93076793019 -55.4 -1 -58.4083307205 -17.9872193132 21.2223210671 -1.94688254067 -56.7 -1 -60.6390013942 -12.3384797047 17.0563305827 -0.640686400365 -50.8 -1 -57.8689235777 -10.1944361664 15.0311416654 -1.43300270808 -55.6 -1 -59.0734907616 -17.240596382 20.8629954128 -0.811110464092 -54.7 -1 -58.3138905448 -8.82810998734 13.2075731841 -1.1609049741 -54.0 -1 -61.4918495187 -9.87927944048 14.0930508338 -1.29727177265 -51.0 -1 -61.3185314023 -5.89356206802 10.3173907498 -0.377653584038 -45.6 -1 -56.4361939495 -8.8768271135 13.5906475847 -1.87912134838 # Water rho = 0.0005 # A = -0.00649641759171 # B = 0.0508326683531 # C = -566.670976919 # D = -30.503092922 # Gamma = 3.2 # epsilon = 78.36 # rho(solvent) = 0.05 # Number of solutes = 376 # MUE_nhc = 0.592192932416 kcal/mol # MUE_no = 0.987002846458 kcal/mol # MUE_neut = 0.927183162512 kcal/mol # MUE_cations = 2.86298236212 kcal/mol # MUE_anions = 3.00767390016 kcal/mol # MUE_ions = 2.94049568607 kcal/mol # MUE = 1.52689327591 kcal/mol #G_exp Charge G_ssvpe G_disp G_exch G_fmin G_fmax 2.0 0 -0.141835338618 -2.70903713973 4.97415018405 -0.000112782724489 -0.00988654836256 1.83 0 -0.12518186472 -4.39403898043 6.64297839559 -2.75109399556e-05 -0.00555306942919 1.96 0 -0.155183720122 -5.99245160019 8.08319922607 -4.49887712227e-05 -0.00533614464026 2.08 0 -0.181305056945 -7.53226110044 9.49866597296 -6.64304657515e-05 -0.00530867540104 2.33 0 -0.206677147457 -9.0398411276 10.9061135419 -6.76869730236e-05 -0.00517244282632 2.49 0 -0.231288696488 -10.5406312941 12.3124172206 -8.47497656192e-05 -0.00501949700075 2.62 0 -0.256784406366 -12.037156115 13.7139224924 -9.18682356387e-05 -0.00461588745165 2.89 0 -0.279701052311 -13.530730556 15.093115203 -8.43529194852e-05 -0.00464367646715 2.32 0 -0.212218056101 -7.4988705552 9.28788428092 -5.0881680223e-05 -0.00524872211289 2.5 0 -0.274155123591 -8.91347384288 10.2775026221 -4.13039055088e-05 -0.0052783165687 2.52 0 -0.234860480407 -10.3519945121 11.762699376 -9.00916426234e-05 -0.00502560375089 2.88 0 -0.295880756557 -11.7079546182 12.8309895863 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-11.1017022645 11.7313986114 -0 -6.77163465893 -110.3 1 -92.3267237458 -1.4673725557 3.2959013887 -0 -30.1096738091 -71.2 1 -62.0595573387 -11.2556260436 12.0191671043 -0.367924714587 -7.25905250034 -75.9 1 -74.0360776338 -11.0117521109 11.6271004307 -0.319514910933 -9.03849316436 -69.6 1 -61.7732875172 -8.28641165977 9.30070584022 -0.249505075146 -6.16225175594 -73.9 1 -66.0654523109 -5.4311943357 7.29324406358 -0 -10.7305751023 -67.2 1 -57.853110339 -10.7178652632 11.3451743114 -0 -9.77201883917 -64.5 1 -57.9004245532 -6.08475498962 7.93584179508 -0 -1.61333802682 -67.7 1 -58.8406219963 -6.7414397849 8.38626772587 -3.1803949761e-05 -9.47220343359 -74.7 1 -66.0403519319 -10.5296998637 11.3085152857 -0.00117887749275 -8.22452126725 -74.1 1 -66.2731579463 -10.5375987592 11.3081154892 -0.000217656412975 -8.13315947083 # Water rho = 0.001 # A = -0.00673652257274 # B = 0.0326977692683 # C = -1249.5844184 # D = -21.4047776626 # Gamma = 3.7 # epsilon = 78.36 # rho(solvent) = 0.05 # Number of solutes = 376 # MUE_nhc = 0.42624848504 kcal/mol # MUE_no = 0.839300028351 kcal/mol # MUE_neut = 0.776716461183 kcal/mol # MUE_cations = 1.83697499811 kcal/mol # MUE_anions = 2.81540092963 kcal/mol # MUE_ions = 2.36113174714 kcal/mol # MUE = 1.24866995062 kcal/mol #G_exp Charge G_ssvpe G_disp G_exch G_fmin G_fmax 2.0 0 -0.260312892131 -2.90757839411 5.5719476393 -0 -0.00538695732855 1.83 0 -0.237096924168 -4.76155455589 7.55946858523 -0 -0.00315271658947 1.96 0 -0.288286009408 -6.54107829492 9.29529330816 -0 -0.00300697132091 2.08 0 -0.333775426107 -8.26135051922 11.0075450105 -0 -0.00306421928024 2.33 0 -0.377221044453 -9.95006008231 12.7118640024 -0 -0.0029849644629 2.49 0 -0.419852783014 -11.6319000582 14.4199072127 -0 -0.00296527670244 2.62 0 -0.461541374836 -13.3114222548 16.1360130749 -0 -0.00272392605603 2.89 0 -0.503013475891 -14.9944333256 17.9475616573 -0 -0.00265995452671 2.32 0 -0.382149503853 -8.23450575425 10.7634183902 -0 -0.00302137735898 2.5 0 -0.488760853236 -9.83620321466 11.980441609 -0 -0.00301350699662 2.52 0 -0.435868707287 -11.438090805 13.7788980726 -0 -0.00293423006525 2.88 0 -0.535645223493 -12.9805057063 15.0903988414 -0 -0.00324843108459 2.85 0 -0.622981364402 -14.3908629904 15.9312782809 -2.80427858841e-06 -0.00336335930299 0.75 0 -1.08481955122 -5.83862485697 8.28566775277 -0.0282117548019 -0.00769090056035 1.2 0 -0.323216951718 -9.08536470735 11.1787979367 -0 -0.00263681173612 1.23 0 -0.270435874946 -10.6363224838 12.3776811754 -0 -0.0020338324717 1.71 0 -0.356493779059 -12.2082916243 13.8291778707 -0 -0.00276670702426 1.58 0 -0.419683355456 -13.5994189253 14.810415686 -0 -0.00292919428992 1.27 0 -1.26008294696 -4.24664891778 6.92834159423 -0.0408231394695 -0.0128784779961 1.27 0 -1.21818413946 -6.03933755586 8.76034731556 -0.0539905162852 -0.00912611238773 0.61 0 -2.01741785454 -7.27338015564 9.9469855565 -0.018704309916 -0.0137301053738 1.16 0 -1.25446673718 -7.73693743833 10.3399264228 -0.0657511041339 -0.00648085860271 1.38 0 -1.18058377186 -7.7521350584 10.2783156657 -0.0596836583313 -0.00822047326039 0.56 0 -0.95268488154 -8.61811002233 10.7383557512 -0.057024478099 -0.00894299276753 1.66 0 -1.22568915276 -9.4461528591 11.9845495826 -0.0594045499796 -0.00789516302517 1.34 0 -1.04084996246 -9.45817704601 12.2866842194 -0.0529154538042 -0.00576993535922 1.68 0 -1.31921316458 -11.1492963163 13.9193231528 -0.0531674106726 -0.00842830280785 -0.01 0 -3.58696337308 -3.67830668868 6.24592084274 -0.0387429133782 -0.184897754304 -0.31 0 -3.07488426784 -5.47681447098 8.22879396379 -0.0817486886699 -0.140371742217 -0.16 0 -2.9382942809 -7.22876024269 10.0266479301 -0.0856163879353 -0.141267149517 0.01 0 -2.81481924195 -8.88600190643 11.5230862385 -0.0850514431747 -0.138387689633 0.29 0 -3.05753363092 -10.6432778001 13.4638603057 -0.0892576038452 -0.136196084346 -0.87 0 -2.44267474913 -9.18355726094 10.9750366575 -0.00181117093807 -0.0133613248274 -0.89 0 -2.37859348177 -10.7925891062 12.6110485118 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