diff lib/data/VDWAtomRadiiAndVolumes.csv @ 0:4816e4a8ae95 draft default tip

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+#
+# $RCSfile: VDWAtomRadiiAndVolumes.csv,v $
+# $Date: 2015/02/28 20:48:33 $
+# $Revision: 1.11 $
+#
+# Author: Manish Sud <[e-mail]>
+#
+# Copyright (C) 2015 Manish Sud. All rights reserved.
+#
+# This file is part of MayaChemTools.
+#
+# MayaChemTools is free software; you can redistribute it and/or modify it under
+# the terms of the GNU Lesser General Public License as published by the Free
+# Software Foundation; either version 3 of the License, or (at your option) any
+# later version.
+#
+# MayaChemTools is distributed in the hope that it will be useful, but without
+# any warranty; without even the implied warranty of merchantability of fitness
+# for a particular purpose.  See the GNU Lesser General Public License for more
+# details.
+#
+# You should have received a copy of the GNU Lesser General Public License
+# along with MayaChemTools; if not, see <http://www.gnu.org/licenses/> or
+# write to the Free Software Foundation Inc., 59 Temple Place, Suite 330,
+# Boston, MA, 02111-1307, USA.
+#
+#
+# Original data sources:
+#     o Table 2 in Yuan et al. [ Ref 93 ]
+#     o PeriodicTableElementsData.csv supplied with MayaChemTools
+#
+# Notes:
+#     o The current release of MayaChemTools provide data van der Waals atom radii and atom
+#        volumes data for 38 elements. Table 2 [ Ref 93 ] contains data for 15 elements.
+# 
+#     o After converting valid van der Waals atom radius data from pm (picometer) to A (Angstrom)
+#        A (Angstrom) available under column name VanderWaalsRadius in PeriodicTableElementsData.csv
+#        data file, van der Waals atom volume is calculated using: 4/3 * PI * (Radius ** 3)
+#
+#     o For elements specified in Table 2 [ Ref 93 ] - H, B, C, N, O, F, Si, P, S, Cl, As, Se, Br, Te, I -
+#        van der Waals atom radii and calculated atom volumes match the values in the table.
+#
+#
+"AtomTypeSymbol","VDWAtomRadius(A)","VDWAtomVolume(A**3)/molecule"
+"H","1.20","7.24"
+"He","1.40","11.49"
+"Li","1.82","25.25"
+"B","2.13","40.48"
+"C","1.70","20.58"
+"N","1.55","15.60"
+"O","1.52","14.71"
+"F","1.47","13.31"
+"Ne","1.54","15.30"
+"Na","2.27","49.00"
+"Mg","1.73","21.69"
+"Si","2.10","38.79"
+"P","1.80","24.43"
+"S","1.80","24.43"
+"Cl","1.75","22.45"
+"Ar","1.88","27.83"
+"K","2.75","87.11"
+"Ni","1.63","18.14"
+"Cu","1.40","11.49"
+"Zn","1.39","11.25"
+"Ga","1.87","27.39"
+"As","1.85","26.52"
+"Se","1.90","28.73"
+"Br","1.85","26.52"
+"Kr","2.02","34.53"
+"Pd","1.63","18.14"
+"Ag","1.72","21.31"
+"Cd","1.58","16.52"
+"In","1.93","30.11"
+"Sn","2.17","42.80"
+"Te","2.06","36.62"
+"I","1.98","32.52"
+"Xe","2.16","42.21"
+"Pt","1.75","22.45"
+"Au","1.66","19.16"
+"Hg","1.55","15.60"
+"Tl","1.96","31.54"
+"Pb","2.02","34.53"