# Acetonitrile Radian Distribution Function # TITLE: New Six-site Acetonitrile Model for Simulations of LiquidAcetonitrile and its Aqueous Mixtures # DOI: 10.1002/jcc.20721 # # DATA Y1: YC-YC RDF # DATA Y2: YC-CT RDF # DATA Y3: YN-YC RDF # DATA Y4: YN-CT RDF # DATA Y5: YN-YN RDF # DATA Y6: CT-CT RDF # # UNIT X1: [Angstrom] # UNIT Y1: [a.u.] normalized 298.15K # UNIT X2: [Angstrom] # UNIT Y2: [a.u.] normalized 298.15K # UNIT X3: [Angstrom] # UNIT Y3: [a.u.] normalized 298.15K # UNIT X4: [Angstrom] # UNIT Y4: [a.u.] normalized 298.15K # UNIT X5: [Angstrom] # UNIT Y5: [a.u.] normalized 298.15K # UNIT X6: [Angstrom] # UNIT Y6: [a.u.] normalized 298.15K # # # YC-YC RDF # X1 Y1 3.12433 0.01859 3.20275 0.05702 3.25297 0.12036 3.29314 0.18694 3.32996 0.25717 3.36009 0.32543 3.39022 0.39072 3.41700 0.45857 3.45047 0.53019 3.47725 0.59725 3.50738 0.66460 3.54085 0.73018 3.57433 0.79016 3.61785 0.85654 3.66806 0.93203 3.73501 0.99768 3.81535 1.06146 3.90908 1.11893 4.01285 1.17724 4.12667 1.23352 4.24049 1.28718 4.38443 1.33141 4.52502 1.37919 4.63884 1.42987 4.73257 1.49043 4.87317 1.53453 5.03050 1.50978 5.13093 1.45266 5.21127 1.38804 5.28491 1.32786 5.35521 1.26371 5.43890 1.19838 5.50920 1.13317 5.57949 1.07408 5.65983 1.01045 5.75022 0.94849 5.85399 0.89060 5.98120 0.84064 6.14188 0.80456 6.33269 0.78764 6.51680 0.78890 6.70426 0.80372 6.86829 0.83789 7.02897 0.86728 7.17961 0.90617 7.35081 0.95107 7.53444 0.99331 7.63487 1.01725 7.84242 1.05007 8.06001 1.06852 8.18386 1.07441 8.39810 1.07133 8.62239 1.06797 8.74290 1.05988 8.96049 1.04511 9.16469 1.02595 9.33541 1.01220 9.51618 0.99407 9.70029 0.98056 9.88106 0.96686 9.93796 0.96688 # # YC-CT RDF # X2 Y2 3.18309 0.01061 3.25364 0.06370 3.30988 0.10720 3.34000 0.15233 3.37348 0.20475 3.39356 0.24725 3.41625 0.30066 3.43373 0.33978 3.46051 0.40392 3.49817 0.50712 3.48060 0.44913 3.53368 0.61120 3.56206 0.71073 3.54755 0.66486 3.59441 0.81433 3.57768 0.74574 3.60446 0.85878 3.63040 0.91828 3.64463 0.96495 3.66136 1.01864 3.69436 1.12318 3.72720 1.22243 3.71158 1.15699 3.76514 1.33057 3.78522 1.37572 3.80626 1.42653 3.82874 1.48267 3.85552 1.53293 3.91912 1.63388 4.04298 1.72850 4.22805 1.71601 4.27396 1.69477 4.32350 1.64808 4.37773 1.60760 4.47146 1.51389 4.52837 1.44621 4.57524 1.41033 4.62478 1.35036 4.67232 1.31352 4.72253 1.27100 4.78278 1.22249 4.91735 1.16373 4.99703 1.14156 5.13188 1.10114 5.21461 1.08217 5.35923 1.03670 5.44225 1.01498 5.57875 0.97321 5.66653 0.95199 5.79087 0.92273 5.89416 0.89504 6.05580 0.85927 6.14522 0.84291 6.33938 0.82799 6.41972 0.82473 6.68752 0.83884 6.80469 0.85157 6.95532 0.87802 7.10309 0.90563 7.21643 0.92596 7.36781 0.95727 7.46749 0.97886 7.65974 1.01757 7.73530 1.02868 7.86317 1.04419 7.97966 1.06299 8.03657 1.06374 8.25416 1.07654 8.36559 1.07749 8.48131 1.07618 8.57218 1.07443 8.72214 1.06630 8.83663 1.05956 8.96527 1.05165 9.10443 1.04034 9.16469 1.03437 9.37223 1.02034 9.47199 1.01230 9.60857 0.99991 9.68690 0.99461 9.84089 0.98619 9.93127 0.98326 # # YN-YC RDF # X3 Y3 2.83788 0.00685 2.91822 0.04365 2.97178 0.08357 3.00265 0.12034 3.03203 0.16256 3.05881 0.20821 3.08224 0.25157 3.10233 0.29202 3.12528 0.33751 3.14919 0.38592 3.16928 0.42969 3.18936 0.47553 3.20499 0.51453 3.22475 0.55518 3.24293 0.59531 3.26301 0.63809 3.28310 0.68307 3.29983 0.72561 3.32040 0.76915 3.34930 0.81673 3.37683 0.86579 3.40074 0.90707 3.42704 0.94794 3.45717 0.99146 3.49064 1.03472 3.52635 1.07462 3.56429 1.11489 3.61785 1.15668 3.69484 1.19642 3.79527 1.22471 3.90239 1.23607 4.00951 1.24160 4.11185 1.24547 4.22375 1.25972 4.33087 1.28689 4.43799 1.31586 4.54511 1.31365 4.63549 1.28613 4.69910 1.24873 4.75935 1.20969 4.82295 1.16430 4.87986 1.12653 4.94012 1.08749 5.01042 1.04958 5.08741 1.00787 5.17444 0.97040 5.27487 0.93634 5.38199 0.90986 5.48911 0.89556 5.59623 0.88974 5.70335 0.89950 5.81047 0.91355 5.91759 0.93135 6.02471 0.94679 6.13183 0.95473 6.23895 0.95890 6.34608 0.95985 6.45320 0.96117 6.56032 0.96595 6.66744 0.97523 6.77456 0.98482 6.88168 0.99636 6.98880 1.01166 7.09592 1.02545 7.20304 1.03917 7.31016 1.04921 7.41728 1.05489 7.52440 1.05313 7.63152 1.05114 7.73195 1.04635 7.87924 1.03566 7.98636 1.02795 8.09348 1.01965 8.20060 1.01070 8.30772 1.00126 8.41484 0.99349 8.52196 0.98752 8.62908 0.97945 8.73620 0.97393 8.84332 0.96857 8.95045 0.96658 9.05757 0.96144 9.16469 0.96081 9.27181 0.96033 9.37893 0.96052 9.48605 0.96410 9.59317 0.96632 9.70029 0.96794 9.80741 0.97542 9.91855 0.97952 9.99420 0.96394 # # YN-CT RDF # X4 Y4 2.84009 0.03076 2.90635 0.07467 2.95233 0.15416 2.98783 0.23795 3.01807 0.32545 3.03796 0.40591 3.05780 0.49029 3.07764 0.57466 3.09741 0.66451 3.11722 0.75122 3.12667 0.83169 3.14647 0.91919 3.16627 1.00669 3.17570 1.08872 3.19547 1.17934 3.21009 1.26333 3.22470 1.34887 3.23932 1.43325 3.25395 1.51684 3.27375 1.60434 3.28837 1.68930 3.30299 1.77387 3.32283 1.85824 3.34265 1.94418 3.37287 2.03246 3.40314 2.11761 3.48159 2.20931 3.55865 2.20121 3.61169 2.13090 3.65973 2.04262 3.69729 1.95824 3.74005 1.87465 3.77760 1.79125 3.81516 1.70668 3.85795 1.62074 3.89545 1.54106 3.93820 1.45844 3.98621 1.37325 4.03946 1.28559 4.09258 1.20825 4.15098 1.12622 4.21984 1.04184 4.29375 0.97153 4.38866 0.89138 4.48867 0.81958 4.60949 0.75390 4.76146 0.70025 4.93409 0.66372 5.12209 0.65122 5.30459 0.66122 5.48685 0.69133 5.64808 0.73394 5.78829 0.78906 5.92846 0.84732 6.06338 0.90786 6.21397 0.96711 6.36996 1.01138 6.53648 1.04888 6.71347 1.08221 6.89048 1.11528 7.06760 1.13846 7.26050 1.15112 7.45355 1.15200 7.63116 1.13533 7.81409 1.11040 7.99705 1.08325 8.17487 1.04966 8.35265 1.01867 8.53558 0.99380 8.70807 0.96945 8.90658 0.95018 9.09456 0.93924 9.27731 0.92864 9.47041 0.92492 9.65822 0.92804 9.85638 0.93768 # # YN-YN RDF # X5 Y5 2.88011 0.01338 2.97795 0.05220 3.04699 0.09420 3.10380 0.14232 3.15017 0.18990 3.19126 0.24322 3.22710 0.29967 3.25776 0.35279 3.28844 0.40357 3.31904 0.46138 3.34970 0.51451 3.38033 0.56997 3.41087 0.63247 3.44145 0.69185 3.47203 0.75122 3.50780 0.81333 3.54361 0.87153 3.57943 0.92876 3.62038 0.99380 3.66660 1.05450 3.72329 1.11177 3.79043 1.16908 3.87854 1.21716 3.98762 1.25747 4.10236 1.26194 4.21731 1.24894 4.33236 1.22806 4.44744 1.20420 4.56255 1.17842 4.67761 1.15626 4.79260 1.14049 4.90755 1.12750 5.02248 1.11642 5.13721 1.12111 5.25188 1.13155 5.36639 1.15477 5.48072 1.19206 5.58487 1.20929 5.72086 1.18268 5.83620 1.13772 5.95171 1.07934 6.06713 1.02757 6.17193 0.99132 6.30800 0.95790 6.42289 0.95023 6.53781 0.94021 6.65257 0.94277 6.76727 0.95001 6.88207 0.94959 6.99688 0.94810 7.11168 0.94703 7.22650 0.94533 7.34137 0.93872 7.45621 0.93510 7.57104 0.93148 7.68580 0.93425 7.80056 0.93702 7.91532 0.93957 8.03007 0.94341 8.14478 0.95001 8.25946 0.95875 8.37412 0.96983 8.48880 0.97920 8.60353 0.98410 8.71819 0.99476 8.83290 1.00200 8.94757 1.01138 9.06226 1.02011 9.17693 1.02991 9.29169 1.03247 9.40641 1.03822 9.52115 1.04248 9.63595 1.04184 9.75073 1.04334 9.81336 1.04184 # # CT-CT RDF # X6 Y6 3.19934 0.00975 3.30823 0.03573 3.39149 0.08404 3.49958 0.20560 3.57112 0.32841 3.63220 0.45404 3.66277 0.51451 3.68805 0.58072 3.73869 0.70611 3.78933 0.83208 3.81985 0.89653 3.85037 0.96099 3.90105 1.08345 3.94172 1.17075 3.97562 1.21458 4.02391 1.27661 4.05451 1.33442 4.11610 1.41801 4.16258 1.45762 4.32313 1.55606 4.51326 1.58207 4.59422 1.57533 4.78445 1.52192 4.86134 1.49278 5.02908 1.43023 5.23879 1.34809 5.45891 1.26867 5.63447 1.20688 5.73326 1.16411 5.82871 1.11040 5.87337 1.08462 5.97338 1.01372 6.03125 0.97505 6.12831 0.90156 6.20475 0.86747 6.34959 0.80044 6.41968 0.78599 6.67049 0.75685 6.94150 0.78310 7.21235 0.82247 7.47783 0.87331 7.74335 0.92185 7.89606 0.95044 8.00362 0.97300 8.18161 1.00997 8.27948 1.02830 8.43573 1.05181 8.53466 1.06909 8.80039 1.09980 9.00201 1.11138 9.08722 1.11274 9.36387 1.10406 9.64078 1.07395 9.82369 1.05044 9.91771 1.04285