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annotate CADDSuite/data/OpenBabel/element.txt @ 3:ff6df146c0d5

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author marcel
date Sun, 26 Jun 2011 13:53:57 -0400
parents bac3c274238f
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bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
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1 ##############################################################################
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2 # #
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3 # Open Babel file: element.txt #
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4 # #
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5 # Some portions Copyright (c) 2001-2009 Geoffrey R. Hutchison #
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6 # Part of the Open Babel package, under the GNU General Public License (GPL)#
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7 # #
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8 # Created from the Blue Obelisk Cheminformatics Data Repository #
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9 # Direct Source: http://www.blueobelisk.org/ #
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10 # http://www.blueobelisk.org/repos/blueobelisk/elements.xml #
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11 # (includes furhter bibliographic citation information) #
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12 # #
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13 # Allred and Rochow Electronegativity from: #
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14 # http://www.hull.ac.uk/chemistry/electroneg.php?type=Allred-Rochow #
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15 # #
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16 # Columns represent: (used by data.cpp:OBElementTable and OBElement) #
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17 # - atomic number (used as an index to the vector as well) #
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18 # - elemental symbol #
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19 # - Allred and Rochow electronegativity 0.0 if unknown #
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20 # - covalent radii (in Angstrom) 1.6 if unknown #
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21 # from http://dx.doi.org/10.1039/b801115j #
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22 # - "bond order" radii -- ignored, but included for compatibility #
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23 # - van der Waals radii (in Angstrom) 2.0 if unknown #
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24 # from http://dx.doi.org/10.1021/jp8111556 #
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25 # - maximum bond valence 6 if unknown #
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26 # - IUPAC recommended atomic masses (in amu) #
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27 # - Pauling electronegativity 0.0 if unknown #
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28 # - ionization potential (in eV) 0.0 if unknown #
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29 # - electron affinity (in eV) 0.0 if unknown #
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30 # - RGB values (defaults for visualization) #
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31 # - element name (in English) #
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32 # #
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33 ##############################################################################
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34 #Num Symb ARENeg RCov RBO RVdW MaxBnd Mass ElNeg. Ionization ElAffinity Red Green Blue Name
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35 0 Xx 0.00 0.00 0.00 0.00 0 0 0.00 0 0 0.07 0.50 0.70 Dummy
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36 1 H 2.20 0.31 0.31 1.10 1 1.00794 2.20 13.5984 0.75420375 0.75 0.75 0.75 Hydrogen
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37 2 He 0.00 0.28 0.28 1.40 0 4.002602 0.00 24.5874 0 0.85 1.00 1.00 Helium
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38 3 Li 0.97 1.28 1.28 1.81 1 6.941 0.98 5.3917 0.618049 0.80 0.50 1.00 Lithium
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39 4 Be 1.47 0.96 0.96 1.53 2 9.012182 1.57 9.3227 0 0.76 1.00 0.00 Beryllium
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40 5 B 2.01 0.84 0.84 1.92 4 10.811 2.04 8.298 0.279723 1.00 0.71 0.71 Boron
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41 6 C 2.50 0.76 0.76 1.70 4 12.0107 2.55 11.2603 1.262118 0.40 0.40 0.40 Carbon
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42 7 N 3.07 0.71 0.71 1.55 4 14.0067 3.04 14.5341 -0.07 0.05 0.05 1.00 Nitrogen
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43 8 O 3.50 0.66 0.66 1.52 2 15.9994 3.44 13.6181 1.461112 1.00 0.05 0.05 Oxygen
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44 9 F 4.10 0.57 0.57 1.47 1 18.9984032 3.98 17.4228 3.4011887 0.50 0.70 1.00 Fluorine
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45 10 Ne 0.00 0.58 0.58 1.54 0 20.1797 0.00 21.5645 0 0.70 0.89 0.96 Neon
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46 11 Na 1.01 1.66 1.66 2.27 1 22.98977 0.93 5.1391 0.547926 0.67 0.36 0.95 Sodium
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47 12 Mg 1.23 1.41 1.41 1.73 2 24.3050 1.31 7.6462 0 0.54 1.00 0.00 Magnesium
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48 13 Al 1.47 1.21 1.21 1.84 6 26.981538 1.61 5.9858 0.43283 0.75 0.65 0.65 Aluminium
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49 14 Si 1.74 1.11 1.11 2.10 6 28.0855 1.90 8.1517 1.389521 0.50 0.60 0.60 Silicon
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50 15 P 2.06 1.07 1.07 1.80 6 30.973761 2.19 10.4867 0.7465 1.00 0.50 0.00 Phosphorus
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51 16 S 2.44 1.05 1.05 1.80 6 32.065 2.58 10.36 2.0771029 0.70 0.70 0.00 Sulfur
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52 17 Cl 2.83 1.02 1.02 1.75 1 35.453 3.16 12.9676 3.612724 0.12 0.94 0.12 Chlorine
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53 18 Ar 0.00 1.06 1.06 1.88 0 39.948 0.00 15.7596 0 0.50 0.82 0.89 Argon
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54 19 K 0.91 2.03 2.03 2.75 1 39.0983 0.82 4.3407 0.501459 0.56 0.25 0.83 Potassium
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55 20 Ca 1.04 1.76 1.76 2.31 2 40.078 1.00 6.1132 0.02455 0.24 1.00 0.00 Calcium
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56 21 Sc 1.20 1.70 1.70 2.30 6 44.95591 1.36 6.5615 0.188 0.90 0.90 0.90 Scandium
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57 22 Ti 1.32 1.60 1.60 2.15 6 47.867 1.54 6.8281 0.084 0.75 0.76 0.78 Titanium
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58 23 V 1.45 1.53 1.53 2.05 6 50.9415 1.63 6.7462 0.525 0.65 0.65 0.67 Vanadium
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59 24 Cr 1.56 1.39 1.39 2.05 6 51.9961 1.66 6.7665 0.67584 0.54 0.60 0.78 Chromium
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60 25 Mn 1.60 1.39 1.39 2.05 8 54.938049 1.55 7.434 0 0.61 0.48 0.78 Manganese
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61 26 Fe 1.64 1.32 1.32 2.05 6 55.845 1.83 7.9024 0.151 0.88 0.40 0.20 Iron
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62 27 Co 1.70 1.26 1.26 2.00 6 58.9332 1.88 7.881 0.6633 0.94 0.56 0.63 Cobalt
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63 28 Ni 1.75 1.24 1.24 2.00 6 58.6934 1.91 7.6398 1.15716 0.31 0.82 0.31 Nickel
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64 29 Cu 1.75 1.32 1.32 2.00 6 63.546 1.90 7.7264 1.23578 0.78 0.50 0.20 Copper
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65 30 Zn 1.66 1.22 1.22 2.10 6 65.38 1.65 9.3942 0 0.49 0.50 0.69 Zinc
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66 31 Ga 1.82 1.22 1.22 1.87 3 69.723 1.81 5.9993 0.41 0.76 0.56 0.56 Gallium
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67 32 Ge 2.02 1.20 1.20 2.11 4 72.64 2.01 7.8994 1.232712 0.40 0.56 0.56 Germanium
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68 33 As 2.20 1.19 1.19 1.85 3 74.92160 2.18 9.7886 0.814 0.74 0.50 0.89 Arsenic
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69 34 Se 2.48 1.20 1.20 1.90 2 78.96 2.55 9.7524 2.02067 1.00 0.63 0.00 Selenium
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70 35 Br 2.74 1.20 1.20 1.83 1 79.904 2.96 11.8138 3.363588 0.65 0.16 0.16 Bromine
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71 36 Kr 0.00 1.16 1.16 2.02 0 83.798 3.00 13.9996 0 0.36 0.72 0.82 Krypton
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72 37 Rb 0.89 2.20 2.20 3.03 1 85.4678 0.82 4.1771 0.485916 0.44 0.18 0.69 Rubidium
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73 38 Sr 0.99 1.95 1.95 2.49 2 87.62 0.95 5.6949 0.05206 0.00 1.00 0.00 Strontium
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74 39 Y 1.11 1.90 1.90 2.40 6 88.90585 1.22 6.2173 0.307 0.58 1.00 1.00 Yttrium
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75 40 Zr 1.22 1.75 1.75 2.30 6 91.224 1.33 6.6339 0.426 0.58 0.88 0.88 Zirconium
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76 41 Nb 1.23 1.64 1.64 2.15 6 92.90638 1.60 6.7589 0.893 0.45 0.76 0.79 Niobium
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77 42 Mo 1.30 1.54 1.54 2.10 6 95.96 2.16 7.0924 0.7472 0.33 0.71 0.71 Molybdenum
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78 43 Tc 1.36 1.47 1.47 2.05 6 98 1.90 7.28 0.55 0.23 0.62 0.62 Technetium
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79 44 Ru 1.42 1.46 1.46 2.05 6 101.07 2.20 7.3605 1.04638 0.14 0.56 0.56 Ruthenium
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80 45 Rh 1.45 1.42 1.42 2.00 6 102.90550 2.28 7.4589 1.14289 0.04 0.49 0.55 Rhodium
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81 46 Pd 1.35 1.39 1.39 2.05 6 106.42 2.20 8.3369 0.56214 0.00 0.41 0.52 Palladium
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82 47 Ag 1.42 1.45 1.45 2.10 6 107.8682 1.93 7.5762 1.30447 0.88 0.88 1.00 Silver
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83 48 Cd 1.46 1.44 1.44 2.20 6 112.411 1.69 8.9938 0 1.00 0.85 0.56 Cadmium
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84 49 In 1.49 1.42 1.42 2.20 3 114.818 1.78 5.7864 0.404 0.65 0.46 0.45 Indium
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85 50 Sn 1.72 1.39 1.39 1.93 4 118.701 1.96 7.3439 1.112066 0.40 0.50 0.50 Tin
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86 51 Sb 1.82 1.39 1.39 2.17 3 121.760 2.05 8.6084 1.047401 0.62 0.39 0.71 Antimony
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87 52 Te 2.01 1.38 1.38 2.06 2 127.60 2.10 9.0096 1.970875 0.83 0.48 0.00 Tellurium
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88 53 I 2.21 1.39 1.39 1.98 1 126.90447 2.66 10.4513 3.059038 0.58 0.00 0.58 Iodine
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89 54 Xe 0.00 1.40 1.40 2.16 0 131.293 2.60 12.1298 0 0.26 0.62 0.69 Xenon
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90 55 Cs 0.86 2.44 2.44 3.43 1 132.90545 0.79 3.8939 0.471626 0.34 0.09 0.56 Caesium
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91 56 Ba 0.97 2.15 2.15 2.68 2 137.327 0.89 5.2117 0.14462 0.00 0.79 0.00 Barium
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92 57 La 1.08 2.07 2.07 2.50 12 138.9055 1.10 5.5769 0.47 0.44 0.83 1.00 Lanthanum
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93 58 Ce 0.00 2.04 2.04 2.48 6 140.116 1.12 5.5387 0.5 1.00 1.00 0.78 Cerium
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94 59 Pr 0.00 2.03 2.03 2.47 6 140.90765 1.13 5.473 0.5 0.85 1.00 0.78 Praseodymium
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95 60 Nd 0.00 2.01 2.01 2.45 6 144.24 1.14 5.525 0.5 0.78 1.00 0.78 Neodymium
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96 61 Pm 0.00 1.99 1.99 2.43 6 145 0.00 5.582 0.5 0.64 1.00 0.78 Promethium
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97 62 Sm 0.00 1.98 1.98 2.42 6 150.36 1.17 5.6437 0.5 0.56 1.00 0.78 Samarium
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98 63 Eu 0.00 1.98 1.98 2.40 6 151.964 0.00 5.6704 0.5 0.38 1.00 0.78 Europium
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99 64 Gd 0.00 1.96 1.96 2.38 6 157.25 1.20 6.1498 0.5 0.27 1.00 0.78 Gadolinium
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100 65 Tb 0.00 1.94 1.94 2.37 6 158.92534 0.00 5.8638 0.5 0.19 1.00 0.78 Terbium
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101 66 Dy 0.00 1.92 1.92 2.35 6 162.500 1.22 5.9389 0.5 0.12 1.00 0.78 Dysprosium
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102 67 Ho 0.00 1.92 1.92 2.33 6 164.93032 1.23 6.0215 0.5 0.00 1.00 0.61 Holmium
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103 68 Er 0.00 1.89 1.89 2.32 6 167.259 1.24 6.1077 0.5 0.00 0.90 0.46 Erbium
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104 69 Tm 0.00 1.90 1.90 2.30 6 168.93421 1.25 6.1843 0.5 0.00 0.83 0.32 Thulium
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105 70 Yb 0.00 1.87 1.87 2.28 6 173.054 0.00 6.2542 0.5 0.00 0.75 0.22 Ytterbium
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106 71 Lu 0.00 1.87 1.87 2.27 6 174.9668 1.27 5.4259 0.5 0.00 0.67 0.14 Lutetium
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107 72 Hf 1.23 1.75 1.75 2.25 6 178.49 1.30 6.8251 0 0.30 0.76 1.00 Hafnium
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108 73 Ta 1.33 1.70 1.70 2.20 6 180.9479 1.50 7.5496 0.322 0.30 0.65 1.00 Tantalum
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parents:
diff changeset
109 74 W 1.40 1.62 1.62 2.10 6 183.84 2.36 7.864 0.815 0.13 0.58 0.84 Tungsten
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
110 75 Re 1.46 1.51 1.51 2.05 6 186.207 1.90 7.8335 0.15 0.15 0.49 0.67 Rhenium
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
111 76 Os 1.52 1.44 1.44 2.00 6 190.23 2.20 8.4382 1.0778 0.15 0.40 0.59 Osmium
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
112 77 Ir 1.55 1.41 1.41 2.00 6 192.217 2.20 8.967 1.56436 0.09 0.33 0.53 Iridium
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
113 78 Pt 1.44 1.36 1.36 2.05 6 195.078 2.28 8.9588 2.1251 0.96 0.93 0.82 Platinum
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
114 79 Au 1.42 1.36 1.36 2.10 6 196.96655 2.54 9.2255 2.30861 0.80 0.82 0.12 Gold
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
115 80 Hg 1.44 1.32 1.32 2.05 6 200.59 2.00 10.4375 0 0.71 0.71 0.76 Mercury
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
116 81 Tl 1.44 1.45 1.45 1.96 3 204.3833 1.62 6.1082 0.377 0.65 0.33 0.30 Thallium
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
117 82 Pb 1.55 1.46 1.46 2.02 4 207.2 2.33 7.4167 0.364 0.34 0.35 0.38 Lead
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
118 83 Bi 1.67 1.48 1.48 2.07 3 208.98040 2.02 7.2855 0.942363 0.62 0.31 0.71 Bismuth
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
119 84 Po 1.76 1.40 1.40 1.97 2 209 2.00 8.414 1.9 0.67 0.36 0.00 Polonium
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
120 85 At 1.90 1.50 1.50 2.02 1 210 2.20 0 2.8 0.46 0.31 0.27 Astatine
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
121 86 Rn 0.00 1.50 1.50 2.20 0 222 0.00 10.7485 0 0.26 0.51 0.59 Radon
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
122 87 Fr 0.00 2.60 2.60 3.48 1 223 0.70 4.0727 0 0.26 0.00 0.40 Francium
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
123 88 Ra 0.00 2.21 2.21 2.83 2 226 0.90 5.2784 0 0.00 0.49 0.00 Radium
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
124 89 Ac 0.00 2.15 2.15 2.00 6 227 1.10 5.17 0 0.44 0.67 0.98 Actinium
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
125 90 Th 0.00 2.06 2.06 2.40 6 232.0381 1.30 6.3067 0 0.00 0.73 1.00 Thorium
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
126 91 Pa 0.00 2.00 2.00 2.00 6 231.03588 1.50 5.89 0 0.00 0.63 1.00 Protactinium
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
127 92 U 0.00 1.96 1.96 2.30 6 238.02891 1.38 6.1941 0 0.00 0.56 1.00 Uranium
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
128 93 Np 0.00 1.90 1.90 2.00 6 237 1.36 6.2657 0 0.00 0.50 1.00 Neptunium
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
129 94 Pu 0.00 1.87 1.87 2.00 6 244 1.28 6.026 0 0.00 0.42 1.00 Plutonium
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
130 95 Am 0.00 1.80 1.80 2.00 6 243 1.30 5.9738 0 0.33 0.36 0.95 Americium
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
131 96 Cm 0.00 1.69 1.69 2.00 6 247 1.30 5.9914 0 0.47 0.36 0.89 Curium
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
132 97 Bk 0.00 1.60 1.60 2.00 6 247 1.30 6.1979 0 0.54 0.31 0.89 Berkelium
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
133 98 Cf 0.00 1.60 1.60 2.00 6 251 1.30 6.2817 0 0.63 0.21 0.83 Californium
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
134 99 Es 0.00 1.60 1.60 2.00 6 252 1.30 6.42 0 0.70 0.12 0.83 Einsteinium
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
135 100 Fm 0.00 1.60 1.60 2.00 6 257 1.30 6.5 0 0.70 0.12 0.73 Fermium
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
136 101 Md 0.00 1.60 1.60 2.00 6 258 1.30 6.58 0 0.70 0.05 0.65 Mendelevium
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
137 102 No 0.00 1.60 1.60 2.00 6 259 1.30 6.65 0 0.74 0.05 0.53 Nobelium
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
138 103 Lr 0.00 1.60 1.60 2.00 6 262 0.00 4.9 0 0.78 0.00 0.40 Lawrencium
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
139 104 Rf 0.00 1.60 1.60 2.00 6 267 0.00 6 0 0.80 0.00 0.35 Rutherfordium
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
140 105 Db 0.00 1.60 1.60 2.00 6 268 0.00 0 0 0.82 0.00 0.31 Dubnium
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
141 106 Sg 0.00 1.60 1.60 2.00 6 271 0.00 0 0 0.85 0.00 0.27 Seaborgium
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
142 107 Bh 0.00 1.60 1.60 2.00 6 272 0.00 0 0 0.88 0.00 0.22 Bohrium
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
143 108 Hs 0.00 1.60 1.60 2.00 6 270 0.00 0 0 0.90 0.00 0.18 Hassium
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
144 109 Mt 0.00 1.60 1.60 2.00 6 268 0.00 0 0 0.92 0.00 0.15 Meitnerium
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
145 110 Ds 0.00 1.60 1.60 2.00 6 281 0.00 0 0 0.93 0.00 0.14 Darmstadtium
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
146 111 Rg 0.00 1.60 1.60 2.00 6 280 0.00 0 0 0.94 0.00 0.13 Roentgenium
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
147 112 Cn 0.00 1.60 1.60 2.00 6 285 0.00 0 0 0.95 0.00 0.12 Copernicium
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
148 113 Uut 0.00 1.60 1.60 2.00 6 284 0.00 0 0 0.96 0.00 0.11 Ununtrium
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
149 114 Uuq 0.00 1.60 1.60 2.00 6 289 0.00 0 0 0.97 0.00 0.10 Ununquadium
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
150 115 Uup 0.00 1.60 1.60 2.00 6 288 0.00 0 0 0.98 0.00 0.09 Ununpentium
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
151 116 Uuh 0.00 1.60 1.60 2.00 6 293 0.00 0 0 0.99 0.00 0.08 Ununhexium
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
152 117 Uuh 0.00 1.60 1.60 2.00 6 294 0.00 0 0 0.99 0.00 0.07 Ununseptium
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
153 118 Uuh 0.00 1.60 1.60 2.00 6 294 0.00 0 0 0.99 0.00 0.06 Ununoctium