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date | Wed, 20 Jan 2016 09:23:18 -0500 |
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# # $RCSfile: VDWAtomRadiiAndVolumes.csv,v $ # $Date: 2015/02/28 20:48:33 $ # $Revision: 1.11 $ # # Author: Manish Sud <msud@san.rr.com> # # 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"