76 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.801000 0.000000 0.000000 }, { -1.968929 10.726796 0.000000 }, { 0.000000 0.000000 15.550000 }] Tm 2.664073 6.458711 13.962656 2.033321 Tm -0.216966 9.631483 6.187656 2.033320 Tm 6.167998 4.268085 1.587344 2.033321 Tm 9.049037 1.095313 9.362344 2.033321 H 3.002915 2.387785 2.886080 0.117779 H 9.883461 1.944768 3.630925 0.134334 H 0.289828 4.393696 0.699750 0.139663 H 1.413120 2.975613 10.661080 0.117779 H 5.333574 3.418630 11.405925 0.134333 H 4.126207 0.969702 8.474750 0.139663 H 5.829156 8.339011 12.663920 0.117779 H -1.051390 8.782028 11.919075 0.134333 H 8.542243 6.333100 14.850250 0.139663 H 7.418951 7.751183 4.888920 0.117779 H 3.498497 7.308166 4.144075 0.134333 H 4.705864 9.757094 7.075250 0.139663 C 2.919990 4.145907 0.875465 0.726402 C 1.825376 3.489427 1.690285 -0.048158 C 2.117132 2.600175 2.696370 -0.102637 C 1.090530 2.014492 3.434995 -0.017546 C -0.233239 2.341660 3.142655 -0.103058 C -0.550726 3.241638 2.144345 -0.008186 C 0.484820 3.808013 1.393280 -0.088281 C 1.362001 1.041572 4.542155 0.583753 C 8.821819 3.597767 1.900210 0.606836 C 1.496046 1.217491 8.650465 0.726402 C 2.590660 1.873971 9.465285 -0.048159 C 2.298904 2.763223 10.471370 -0.102637 C 3.325505 3.348906 11.209995 -0.017546 C 4.649275 3.021738 10.917655 -0.103057 C 4.966762 2.121760 9.919345 -0.008186 C 3.931216 1.555385 9.168280 -0.088281 C 3.054035 4.321826 12.317155 0.583752 C 6.395216 1.765631 9.675210 0.606836 C 5.912081 6.580889 14.674535 0.726402 C 7.006695 7.237369 13.859715 -0.048159 C 6.714939 8.126621 12.853630 -0.102637 C 7.741541 8.712304 12.115005 -0.017545 C 9.065310 8.385136 12.407345 -0.103058 C 9.382797 7.485158 13.405655 -0.008187 C 8.347251 6.918783 14.156720 -0.088281 C 7.470070 9.685224 11.007845 0.583752 C 0.010252 7.129029 13.649790 0.606836 C 7.336025 9.509305 6.899535 0.726402 C 6.241411 8.852825 6.084715 -0.048159 C 6.533167 7.963573 5.078630 -0.102637 C 5.506566 7.377890 4.340005 -0.017546 C 4.182796 7.705058 4.632345 -0.103058 C 3.865309 8.605036 5.630655 -0.008186 C 4.900855 9.171411 6.381720 -0.088281 C 5.778036 6.404970 3.232845 0.583753 C 2.436855 8.961165 5.874790 0.606836 O 2.624566 5.108100 0.163275 -0.664485 O 4.069373 3.609567 0.974985 -0.735187 O 2.524700 0.585683 4.696100 -0.629841 O 0.415434 0.643608 5.262120 -0.634407 O 8.525883 4.397986 0.990535 -0.619029 O 7.937948 3.093608 2.637280 -0.691270 O 1.791470 0.255298 7.938275 -0.664485 O 0.346662 1.753831 8.749985 -0.735187 O 1.891335 4.777715 12.471100 -0.629841 O 4.000602 4.719790 13.037120 -0.634407 O 6.691152 0.965412 8.765535 -0.619029 O 7.279087 2.269790 10.412280 -0.691270 O 6.207505 5.618696 15.386725 -0.664485 O 4.762698 7.117229 14.575015 -0.735187 O 6.307371 10.141113 10.853900 -0.629841 O 8.416637 10.083188 10.287880 -0.634407 O 0.306188 6.328810 14.559465 -0.619029 O 0.894123 7.633188 12.912720 -0.691270 O 7.040601 10.471498 7.611725 -0.664485 O 8.485409 8.972965 6.800015 -0.735186 O 6.940736 5.949081 3.078900 -0.629841 O 4.831469 6.007006 2.512880 -0.634407 O 2.140919 9.761384 6.784465 -0.619029 O 1.552984 8.457006 5.137720 -0.691270 The following XYZ coordinates are in angstroms. Other properties are in atomic units. The sperically averaged electron density of each atom fit to a function of the form exp(a - br) eigen_1, eigen_2 and eigen_3 are the three eigenvalues of traceless quadrupole moment tensor atom number atomic symbol X Y Z net charge C6 coefficient C8 coefficient C10 coefficient fluctuating dipole atomic polarizability isotropic forcefield polarizability a b squared Pearson coefficient wp_QDO m_QDO q_QDO dipole_x dipole_y dipole_z dipole Qxy Qxz Qyz Q(x^2-y^2) Q(3z^2 - R^2) eigen_1 eigen_2 eigen_3 static polarizability alpha(xx) alpha(xy) alpha(xz) alpha(yy) alpha(yz) alpha(zz) atomic spin moment 1 Tm 2.664073 6.458711 13.962656 2.033321 88.244524 0.18506025E+04 0.55566994E+05 13.242918 11.685084 2.174169 2.475651 0.999923 66.374752 146.926273 0.737260 0.276683 -1.325645 0.019254 0.034133 0.018837 0.043481 0.087629 -0.093108 0.008531 -0.245488 0.383188 -0.237563 0.081425 0.156139 14.945676 19.191603 -1.714675 1.536148 12.975016 0.282726 12.670411 0.000000 2 Tm -0.216966 9.631483 6.187656 2.033320 88.244554 0.18506034E+04 0.55567031E+05 13.242921 11.685087 2.174169 2.475651 0.999923 66.374766 146.926317 0.737260 0.276683 -1.325645 -0.019254 -0.034132 0.018837 0.043481 0.087628 0.093108 -0.008530 -0.245488 0.383189 -0.237563 0.081424 0.156139 14.945678 19.191598 -1.714676 -1.536147 12.975021 -0.282727 12.670416 0.000002 3 Tm 6.167998 4.268085 1.587344 2.033321 88.244421 0.18506000E+04 0.55566899E+05 13.242905 11.685074 2.174169 2.475651 0.999923 66.374749 146.926229 0.737260 0.276682 -1.325645 -0.019254 -0.034133 -0.018837 0.043481 0.087628 -0.093108 0.008531 -0.245488 0.383188 -0.237563 0.081425 0.156139 14.945659 19.191576 -1.714671 1.536144 12.975003 0.282726 12.670399 -0.000000 4 Tm 9.049037 1.095313 9.362344 2.033321 88.244441 0.18506006E+04 0.55566923E+05 13.242907 11.685076 2.174169 2.475651 0.999923 66.374754 146.926249 0.737260 0.276682 -1.325645 0.019254 0.034133 -0.018837 0.043481 0.087629 0.093108 -0.008531 -0.245489 0.383188 -0.237564 0.081425 0.156139 14.945662 19.191576 -1.714672 -1.536143 12.975007 -0.282727 12.670402 0.000002 5 H 3.002915 2.387785 2.886080 0.117779 1.267283 0.97130652E+01 0.99457887E+02 1.881314 1.782066 -1.316523 2.255693 0.994443 3.629130 10.161982 0.487866 1.226091 -0.721147 0.032993 -0.012883 0.008878 0.036515 -0.006701 0.006569 -0.001088 0.009369 -0.003210 -0.008485 -0.003377 0.011862 1.910459 2.409985 -0.123218 0.125550 1.652961 -0.214182 1.668431 0.000004 6 H 9.883461 1.944768 3.630925 0.134334 1.056152 0.76872670E+01 0.74320450E+02 1.678819 1.595140 -1.129176 2.360828 0.996867 3.331802 9.095994 0.510403 1.241243 -0.718192 -0.031569 -0.016089 0.021460 0.041425 0.005930 -0.007037 -0.004185 0.007803 -0.006401 -0.006773 -0.005910 0.012683 1.710186 1.875001 0.181652 -0.225866 1.593462 -0.330143 1.662095 0.000004 7 H 0.289828 4.393696 0.699750 0.139663 1.000110 0.69960211E+01 0.66852954E+02 1.685540 1.570613 -1.292489 2.288897 0.994665 3.486586 9.837932 0.484750 1.322265 -0.698573 -0.010770 0.026975 -0.031474 0.042828 -0.002928 0.002408 -0.004052 -0.003298 0.017460 -0.006271 -0.002289 0.008560 1.746456 1.589010 -0.109013 0.099517 1.726178 -0.517718 1.924179 0.000003 8 H 1.413120 2.975613 10.661080 0.117779 1.267285 0.97130837E+01 0.99458112E+02 1.881315 1.782067 -1.316526 2.255692 0.994443 3.629131 10.161983 0.487866 1.226090 -0.721147 -0.032993 0.012883 0.008878 0.036515 -0.006701 -0.006570 0.001088 0.009369 -0.003210 -0.008485 -0.003377 0.011862 1.910460 2.409987 -0.123218 -0.125550 1.652962 0.214181 1.668431 0.000005 9 H 5.333574 3.418630 11.405925 0.134333 1.056152 0.76872641E+01 0.74320416E+02 1.678819 1.595140 -1.129176 2.360827 0.996867 3.331802 9.095994 0.510402 1.241244 -0.718192 0.031569 0.016089 0.021460 0.041425 0.005930 0.007037 0.004185 0.007803 -0.006401 -0.006773 -0.005910 0.012683 1.710186 1.875000 0.181652 0.225866 1.593462 0.330144 1.662096 0.000004 10 H 4.126207 0.969702 8.474750 0.139663 1.000110 0.69960181E+01 0.66852920E+02 1.685540 1.570613 -1.292489 2.288897 0.994665 3.486586 9.837933 0.484750 1.322265 -0.698573 0.010770 -0.026975 -0.031474 0.042828 -0.002928 -0.002408 0.004052 -0.003298 0.017460 -0.006271 -0.002289 0.008560 1.746456 1.589010 -0.109013 -0.099516 1.726178 0.517718 1.924179 0.000003 11 H 5.829156 8.339011 12.663920 0.117779 1.267283 0.97130623E+01 0.99457844E+02 1.881313 1.782066 -1.316524 2.255693 0.994443 3.629129 10.161977 0.487866 1.226090 -0.721147 -0.032993 0.012883 -0.008878 0.036515 -0.006701 0.006569 -0.001088 0.009369 -0.003210 -0.008485 -0.003377 0.011862 1.910458 2.409984 -0.123218 0.125550 1.652961 -0.214181 1.668430 0.000004 12 H -1.051390 8.782028 11.919075 0.134333 1.056153 0.76872727E+01 0.74320531E+02 1.678821 1.595142 -1.129176 2.360828 0.996867 3.331804 9.096006 0.510402 1.241245 -0.718192 0.031569 0.016089 -0.021460 0.041425 0.005930 -0.007037 -0.004185 0.007803 -0.006401 -0.006773 -0.005910 0.012683 1.710188 1.875003 0.181652 -0.225867 1.593464 -0.330144 1.662097 0.000004 13 H 8.542243 6.333100 14.850250 0.139663 1.000111 0.69960271E+01 0.66853027E+02 1.685541 1.570614 -1.292490 2.288897 0.994665 3.486588 9.837940 0.484750 1.322265 -0.698573 0.010770 -0.026975 0.031474 0.042828 -0.002928 0.002408 -0.004052 -0.003298 0.017460 -0.006271 -0.002289 0.008560 1.746457 1.589011 -0.109013 0.099517 1.726179 -0.517719 1.924180 0.000002 14 H 7.418951 7.751183 4.888920 0.117779 1.267283 0.97130621E+01 0.99457831E+02 1.881313 1.782065 -1.316524 2.255693 0.994443 3.629127 10.161967 0.487867 1.226090 -0.721147 0.032993 -0.012883 -0.008878 0.036515 -0.006701 -0.006569 0.001088 0.009369 -0.003210 -0.008485 -0.003377 0.011862 1.910458 2.409984 -0.123218 -0.125550 1.652960 0.214181 1.668429 0.000005 15 H 3.498497 7.308166 4.144075 0.134333 1.056153 0.76872726E+01 0.74320535E+02 1.678821 1.595142 -1.129176 2.360827 0.996867 3.331805 9.096011 0.510401 1.241245 -0.718192 -0.031569 -0.016089 -0.021460 0.041425 0.005930 0.007037 0.004185 0.007803 -0.006401 -0.006773 -0.005910 0.012683 1.710188 1.875002 0.181652 0.225867 1.593464 0.330145 1.662098 0.000004 16 H 4.705864 9.757094 7.075250 0.139663 1.000110 0.69960163E+01 0.66852896E+02 1.685539 1.570612 -1.292489 2.288897 0.994665 3.486585 9.837928 0.484750 1.322265 -0.698573 -0.010770 0.026975 0.031474 0.042828 -0.002928 -0.002408 0.004052 -0.003298 0.017460 -0.006271 -0.002289 0.008560 1.746455 1.589009 -0.109013 -0.099516 1.726177 0.517718 1.924178 0.000003 17 C 2.919990 4.145907 0.875465 0.726402 22.131990 0.22521769E+03 0.45732108E+04 7.496977 5.481389 -0.409271 1.952978 0.998208 21.227966 60.132148 0.602944 0.500276 -0.998453 0.063746 0.029511 -0.053954 0.088575 -0.000830 0.029829 0.094177 -0.081679 0.110827 -0.084087 -0.042504 0.126591 8.942651 10.831925 1.012510 -1.731692 7.685034 -3.553505 8.310996 0.000010 18 C 1.825376 3.489427 1.690285 -0.048158 39.506418 0.43603794E+03 0.10155221E+05 9.950026 6.859172 0.156524 2.056895 0.999345 27.051036 74.878387 0.649966 0.404623 -1.082809 -0.039933 -0.022940 0.029937 0.054928 -0.023044 0.004362 0.006801 -0.015712 -0.023924 -0.023928 -0.004658 0.028586 12.602670 15.554866 2.313929 -2.927457 10.096887 -6.001359 12.156257 0.000000 19 C 2.117132 2.600175 2.696370 -0.102637 35.262871 0.42818058E+03 0.10081058E+05 9.492914 7.017123 -0.156720 1.921750 0.999437 29.706977 86.943166 0.603260 0.431243 -1.049410 -0.019707 -0.003038 -0.003442 0.020235 -0.020553 0.012155 0.042673 -0.024170 0.003882 -0.050493 0.000221 0.050273 11.298041 11.084490 1.607014 -1.909007 10.548555 -6.462286 12.261077 0.000005 20 C 1.090530 2.014492 3.434995 -0.017546 39.369141 0.41877355E+03 0.96500150E+04 9.933762 6.725376 0.079093 2.038580 0.999172 26.545779 72.963949 0.656254 0.405028 -1.083111 -0.003552 0.024444 -0.024357 0.034690 -0.006210 -0.007740 -0.000019 0.031985 -0.015641 -0.014812 -0.007088 0.021900 12.884273 11.949431 -0.697123 0.467894 12.341371 -8.333552 14.362018 0.000001 21 C -0.233239 2.341660 3.142655 -0.103058 34.645230 0.42686641E+03 0.10018138E+05 9.371044 7.000290 -0.104061 1.943703 0.999403 29.215940 84.698129 0.606233 0.430498 -1.052406 0.008965 0.011052 -0.004178 0.014832 0.014414 -0.020928 0.034674 -0.017935 0.012794 -0.046835 0.006186 0.040649 11.093303 12.949891 -2.753489 2.595749 9.805031 -5.379787 10.524988 0.000004 22 C -0.550726 3.241638 2.144345 -0.008186 37.994009 0.40480610E+03 0.92489114E+04 9.685042 6.611195 0.143886 2.065366 0.999265 26.152758 71.565794 0.662092 0.404897 -1.083254 0.031981 -0.000543 0.010228 0.033581 0.004792 -0.011965 -0.014116 -0.015257 0.025473 -0.017579 -0.006891 0.024470 12.286404 18.384901 -2.616160 1.212306 8.931591 -4.286718 9.542721 0.000000 23 C 0.484820 3.808013 1.393280 -0.088281 34.725884 0.43502336E+03 0.10253712E+05 9.395498 7.080253 -0.089977 1.954057 0.999318 29.019291 84.194588 0.601342 0.432132 -1.051850 0.005447 -0.005317 0.016722 0.018373 -0.010868 0.012380 0.027244 -0.079812 0.044722 -0.052983 0.000658 0.052325 10.918568 16.076286 0.445076 -1.366280 7.535990 -3.398009 9.143428 0.000005 24 C 1.362001 1.041572 4.542155 0.583753 24.576845 0.25352626E+03 0.52472139E+04 7.715461 5.572861 0.061733 2.066950 0.999697 22.396494 61.887168 0.644222 0.459372 -1.030759 0.012522 0.000263 0.047143 0.048778 0.031114 0.006023 0.113864 0.006343 0.006162 -0.117779 -0.000931 0.118711 9.536839 8.410080 -1.219255 0.331408 9.238775 -5.755634 10.961661 0.000009 25 C 8.821819 3.597767 1.900210 0.606836 24.695256 0.25174374E+03 0.52159314E+04 7.833040 5.623580 -0.098670 2.020584 0.999619 22.339167 62.337622 0.627530 0.471084 -1.021387 -0.032953 0.019545 0.016932 0.041888 0.028200 -0.015629 0.064662 -0.185254 0.129740 -0.122700 -0.001193 0.123893 9.556415 14.352337 -2.738481 1.191816 7.051638 -2.732041 7.265270 0.000009 26 C 1.496046 1.217491 8.650465 0.726402 22.132004 0.22521786E+03 0.45732150E+04 7.496981 5.481392 -0.409271 1.952978 0.998208 21.227964 60.132139 0.602944 0.500276 -0.998453 -0.063746 -0.029511 -0.053954 0.088575 -0.000830 -0.029829 -0.094177 -0.081679 0.110827 -0.084087 -0.042504 0.126591 8.942656 10.831930 1.012513 1.731694 7.685037 3.553507 8.311001 0.000009 27 C 2.590660 1.873971 9.465285 -0.048159 39.506442 0.43603819E+03 0.10155228E+05 9.950029 6.859173 0.156523 2.056895 0.999345 27.051046 74.878418 0.649966 0.404623 -1.082809 0.039933 0.022940 0.029937 0.054928 -0.023044 -0.004363 -0.006801 -0.015712 -0.023924 -0.023928 -0.004658 0.028586 12.602674 15.554868 2.313928 2.927456 10.096892 6.001364 12.156264 0.000000 28 C 2.298904 2.763223 10.471370 -0.102637 35.262907 0.42818086E+03 0.10081065E+05 9.492918 7.017123 -0.156723 1.921749 0.999437 29.706986 86.943186 0.603260 0.431243 -1.049410 0.019707 0.003037 -0.003442 0.020235 -0.020553 -0.012155 -0.042673 -0.024170 0.003882 -0.050493 0.000221 0.050272 11.298047 11.084494 1.607015 1.909009 10.548562 6.462293 12.261087 0.000004 29 C 3.325505 3.348906 11.209995 -0.017546 39.369144 0.41877356E+03 0.96500150E+04 9.933761 6.725375 0.079092 2.038579 0.999172 26.545780 72.963942 0.656255 0.405028 -1.083111 0.003552 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-0.110664 0.020078 -0.064122 0.129465 0.033229 -0.052848 0.015879 -0.054905 0.046639 -0.081689 0.031935 0.049753 8.642862 11.837847 0.160563 -1.875532 6.955646 -1.711748 7.135094 0.000010 71 O 7.040601 10.471498 7.611725 -0.664485 43.797673 0.63037642E+03 0.15826741E+05 9.992928 7.889652 -0.008572 2.021498 0.996216 29.566308 80.377716 0.658821 0.370294 -1.126082 -0.000731 -0.059820 -0.073227 0.094558 -0.009431 -0.035038 -0.056008 -0.064374 0.051681 -0.071391 -0.007773 0.079164 11.514819 8.156655 -0.274033 -0.526904 11.726056 6.499321 14.661745 0.000001 72 O 8.485409 8.972965 6.800015 -0.735186 39.742578 0.61635456E+03 0.15362157E+05 9.228657 7.658602 0.309862 2.098959 0.998741 30.617548 82.479727 0.688628 0.356861 -1.138438 -0.108287 -0.021081 0.067875 0.129528 -0.021100 -0.023062 -0.064469 -0.022163 0.003316 -0.074392 0.003933 0.070459 10.391752 16.997945 -0.076320 -0.327304 7.229542 0.335054 6.947770 0.000006 73 O 6.940736 5.949081 3.078900 -0.629841 32.116315 0.49734617E+03 0.11702990E+05 7.895796 6.801072 0.589632 2.216137 0.998859 28.235410 72.972106 0.746347 0.348760 -1.149458 0.037184 0.079437 0.041442 0.097007 -0.041254 -0.034206 -0.054826 0.044602 -0.115473 -0.097911 0.031742 0.066170 8.710129 10.775802 -3.239594 -1.794263 8.063991 2.586098 7.290596 0.000005 74 O 4.831469 6.007006 2.512880 -0.634407 36.738338 0.56623464E+03 0.13770495E+05 8.749752 7.344878 0.490067 2.185021 0.997944 28.655362 75.418810 0.704935 0.357276 -1.141940 -0.044027 0.095720 0.014815 0.106397 0.056935 0.044013 -0.034301 0.021443 0.046547 -0.093254 0.035286 0.057968 9.989486 9.594195 2.222977 3.153818 8.676292 4.506896 11.697972 0.000001 75 O 2.140919 9.761384 6.784465 -0.619029 36.510067 0.51865057E+03 0.12350257E+05 8.719730 7.008024 0.517896 2.198601 0.997659 28.287624 73.880599 0.724365 0.355097 -1.142691 0.098716 0.033195 0.000528 0.104149 -0.013741 -0.020387 0.005881 -0.148455 0.147680 -0.102680 0.043672 0.059009 10.092773 10.222876 -3.341730 -2.509634 9.578628 4.473581 10.476814 0.000003 76 O 1.552984 8.457006 5.137720 -0.691270 32.842445 0.51658099E+03 0.12295834E+05 7.988812 6.910719 0.558107 2.182255 0.999066 29.472392 77.105159 0.742245 0.346688 -1.148890 0.110663 -0.020078 -0.064122 0.129465 0.033229 0.052848 -0.015879 -0.054905 0.046638 -0.081689 0.031935 0.049753 8.642861 11.837846 0.160562 1.875531 6.955644 1.711747 7.135092 0.000010 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000329 The total net atomic charge of the unit cell is 0.000005 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 135412 The rms potential error without charges in kcal/mol is= 5.59470 The rms potential error with partial charges in kcal/mol is= 1.22286 The RRMSE value at monopole order= 0.21857 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.21104 The RRMSE value at monopole order with cloud penetration is= 0.21646 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.42154 The RRMSE value at dipole order= 0.07535 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.41353 The RRMSE value at dipole order with cloud penetration= 0.07392 ****************************************************** The electron densities and ab initio electrostatic potential were computed in VASP using the PBE functional and projector augmented wave method. See the main text of the journal article for a description of computational details. The atomic charges, dipoles, and quadrupoles were computed with the DDEC6 method as described in (a) T. A. Manz and N. Gabaldon Limas, RSC Adv. 6 (2016) 47771-47801 DOI: 10.1039/c6ra04656h (b) N. Gabaldon Limas and T. A. Manz, RSC Adv. 8 (2018) 2678-2707 DOI: 10.1039/c7ra11829e. For each atom in the material, the electron cloud parameters were fit to the spherically averaged atom-in-material electron density using radial positions for which this density was between 10^-4 and 10^-2 electrons per cubic bohr. The polarizabilities, dispersion coefficients, and quantum Drude oscillator (QDO) parameters were fit using the MCLF method. The magnetic structure of the system was optimized in VASP from the default ferromagnetic initial guess using spin polarization. The atomic spin moments (ASMs) were computed on this optimized magnetic structure using the DDEC6 partition as inputs to the method of T. A. Manz and D. S. Sholl, J. Chem. Theory Comput. 7 (2011) 4146-4164 DOI: 10.1021/ct200539n. The RMSE and RRMSE were computed using a uniform grid with Ewald summation.