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1 #
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2 # $RCSfile: VDWAtomRadiiAndVolumes.csv,v $
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3 # $Date: 2015/02/28 20:48:33 $
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4 # $Revision: 1.11 $
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5 #
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6 # Author: Manish Sud <msud@san.rr.com>
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7 #
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8 # Copyright (C) 2015 Manish Sud. All rights reserved.
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9 #
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10 # This file is part of MayaChemTools.
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11 #
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12 # MayaChemTools is free software; you can redistribute it and/or modify it under
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13 # the terms of the GNU Lesser General Public License as published by the Free
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14 # Software Foundation; either version 3 of the License, or (at your option) any
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15 # later version.
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16 #
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17 # MayaChemTools is distributed in the hope that it will be useful, but without
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18 # any warranty; without even the implied warranty of merchantability of fitness
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19 # for a particular purpose. See the GNU Lesser General Public License for more
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20 # details.
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21 #
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22 # You should have received a copy of the GNU Lesser General Public License
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23 # along with MayaChemTools; if not, see <http://www.gnu.org/licenses/> or
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24 # write to the Free Software Foundation Inc., 59 Temple Place, Suite 330,
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25 # Boston, MA, 02111-1307, USA.
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26 #
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27 #
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28 # Original data sources:
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29 # o Table 2 in Yuan et al. [ Ref 93 ]
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30 # o PeriodicTableElementsData.csv supplied with MayaChemTools
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31 #
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32 # Notes:
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33 # o The current release of MayaChemTools provide data van der Waals atom radii and atom
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34 # volumes data for 38 elements. Table 2 [ Ref 93 ] contains data for 15 elements.
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35 #
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36 # o After converting valid van der Waals atom radius data from pm (picometer) to A (Angstrom)
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37 # A (Angstrom) available under column name VanderWaalsRadius in PeriodicTableElementsData.csv
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38 # data file, van der Waals atom volume is calculated using: 4/3 * PI * (Radius ** 3)
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39 #
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40 # o For elements specified in Table 2 [ Ref 93 ] - H, B, C, N, O, F, Si, P, S, Cl, As, Se, Br, Te, I -
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41 # van der Waals atom radii and calculated atom volumes match the values in the table.
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42 #
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43 #
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44 "AtomTypeSymbol","VDWAtomRadius(A)","VDWAtomVolume(A**3)/molecule"
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45 "H","1.20","7.24"
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46 "He","1.40","11.49"
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47 "Li","1.82","25.25"
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48 "B","2.13","40.48"
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49 "C","1.70","20.58"
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50 "N","1.55","15.60"
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51 "O","1.52","14.71"
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52 "F","1.47","13.31"
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53 "Ne","1.54","15.30"
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54 "Na","2.27","49.00"
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55 "Mg","1.73","21.69"
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56 "Si","2.10","38.79"
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57 "P","1.80","24.43"
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58 "S","1.80","24.43"
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59 "Cl","1.75","22.45"
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60 "Ar","1.88","27.83"
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61 "K","2.75","87.11"
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62 "Ni","1.63","18.14"
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63 "Cu","1.40","11.49"
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64 "Zn","1.39","11.25"
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65 "Ga","1.87","27.39"
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66 "As","1.85","26.52"
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67 "Se","1.90","28.73"
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68 "Br","1.85","26.52"
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69 "Kr","2.02","34.53"
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70 "Pd","1.63","18.14"
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71 "Ag","1.72","21.31"
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72 "Cd","1.58","16.52"
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73 "In","1.93","30.11"
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74 "Sn","2.17","42.80"
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75 "Te","2.06","36.62"
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76 "I","1.98","32.52"
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77 "Xe","2.16","42.21"
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78 "Pt","1.75","22.45"
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79 "Au","1.66","19.16"
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80 "Hg","1.55","15.60"
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81 "Tl","1.96","31.54"
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82 "Pb","2.02","34.53"
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