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############################################################################## |
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# # |
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# Open Babel file: element.txt # |
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# # |
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gezelter |
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# Some portions Copyright (c) 2001-2009 Geoffrey R. Hutchison # |
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tim |
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# Part of the Open Babel package, under the GNU General Public License (GPL)# |
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# # |
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# Created from the Blue Obelisk Cheminformatics Data Repository # |
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# Direct Source: http://www.blueobelisk.org/ # |
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# http://www.blueobelisk.org/repos/blueobelisk/elements.xml # |
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# (includes furhter bibliographic citation information) # |
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# # |
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gezelter |
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# Allred and Rochow Electronegativity from: # |
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# http://www.hull.ac.uk/chemistry/electroneg.php?type=Allred-Rochow # |
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# # |
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# Columns represent: (used by data.cpp:OBElementTable and OBElement) # |
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# - atomic number (used as an index to the vector as well) # |
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# - elemental symbol # |
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gezelter |
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# - Allred and Rochow electronegativity 0.0 if unknown # |
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tim |
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# - covalent radii (in Angstrom) 1.6 if unknown # |
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gezelter |
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# from http://dx.doi.org/10.1039/b801115j # |
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# - "bond order" radii -- ignored, but included for compatibility # |
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# - van der Waals radii (in Angstrom) 2.0 if unknown # |
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gezelter |
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# from http://dx.doi.org/10.1021/jp8111556 # |
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# - maximum bond valence 6 if unknown # |
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# - IUPAC recommended atomic masses (in amu) # |
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# - Pauling electronegativity 0.0 if unknown # |
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# - ionization potential (in eV) 0.0 if unknown # |
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# - electron affinity (in eV) 0.0 if unknown # |
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# - RGB values (defaults for visualization) # |
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# - element name (in English) # |
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# # |
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############################################################################## |
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gezelter |
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#Num Symb ARENeg RCov RBO RVdW MaxBnd Mass ElNeg. Ionization ElAffinity Red Green Blue Name |
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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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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 |
| 37 |
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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 |
| 38 |
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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 |
| 39 |
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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 |
| 40 |
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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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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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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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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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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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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 |
| 46 |
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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 |
| 47 |
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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 |
| 48 |
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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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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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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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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 |
| 52 |
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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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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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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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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 |
| 56 |
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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 |
| 57 |
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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 |
| 58 |
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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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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 |
| 60 |
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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 |
| 61 |
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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 |
| 62 |
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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 |
| 63 |
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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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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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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 |
| 66 |
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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 |
| 67 |
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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 |
| 68 |
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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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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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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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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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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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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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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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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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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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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 |
| 78 |
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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 |
| 79 |
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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 |
| 80 |
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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 |
| 81 |
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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 |
| 82 |
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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 |
| 83 |
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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 |
| 84 |
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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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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 |
| 86 |
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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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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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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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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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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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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 |
| 92 |
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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 |
| 93 |
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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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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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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 |
| 96 |
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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 |
| 97 |
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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 |
| 98 |
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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 |
| 99 |
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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 |
| 100 |
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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 |
| 101 |
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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 |
| 102 |
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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 |
| 103 |
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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 |
| 104 |
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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 |
| 105 |
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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 |
| 106 |
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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 |
| 107 |
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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 |
| 108 |
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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 |
| 109 |
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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 |
| 110 |
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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 |
| 111 |
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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 |
| 112 |
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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 |
| 113 |
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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 |
| 114 |
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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 |
| 115 |
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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 |
| 116 |
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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 |
| 117 |
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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 |
| 118 |
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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 |
| 119 |
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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 |
| 120 |
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85 At 1.90 1.50 1.50 2.02 1 210 2.20 0 2.8 0.46 0.31 0.27 Astatine |
| 121 |
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86 Rn 0.00 1.50 1.50 2.20 0 222 0.00 10.7485 0 0.26 0.51 0.59 Radon |
| 122 |
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87 Fr 0.00 2.60 2.60 3.48 1 223 0.70 4.0727 0 0.26 0.00 0.40 Francium |
| 123 |
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88 Ra 0.00 2.21 2.21 2.83 2 226 0.90 5.2784 0 0.00 0.49 0.00 Radium |
| 124 |
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89 Ac 0.00 2.15 2.15 2.00 6 227 1.10 5.17 0 0.44 0.67 0.98 Actinium |
| 125 |
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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 |
| 126 |
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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 |
| 127 |
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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 |
| 128 |
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93 Np 0.00 1.90 1.90 2.00 6 237.05 1.36 6.2657 0 0.00 0.50 1.00 Neptunium |
| 129 |
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94 Pu 0.00 1.87 1.87 2.00 6 244.06 1.28 6.026 0 0.00 0.42 1.00 Plutonium |
| 130 |
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95 Am 0.00 1.80 1.80 2.00 6 243.06 1.30 5.9738 0 0.33 0.36 0.95 Americium |
| 131 |
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96 Cm 0.00 1.69 1.69 2.00 6 247.07 1.30 5.9914 0 0.47 0.36 0.89 Curium |
| 132 |
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97 Bk 0.00 1.60 1.60 2.00 6 247.07 1.30 6.1979 0 0.54 0.31 0.89 Berkelium |
| 133 |
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98 Cf 0.00 1.60 1.60 2.00 6 251.08 1.30 6.2817 0 0.63 0.21 0.83 Californium |
| 134 |
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99 Es 0.00 1.60 1.60 2.00 6 252.08 1.30 6.42 0 0.70 0.12 0.83 Einsteinium |
| 135 |
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100 Fm 0.00 1.60 1.60 2.00 6 257.10 1.30 6.5 0 0.70 0.12 0.73 Fermium |
| 136 |
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101 Md 0.00 1.60 1.60 2.00 6 258.10 1.30 6.58 0 0.70 0.05 0.65 Mendelevium |
| 137 |
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102 No 0.00 1.60 1.60 2.00 6 259.10 1.30 6.65 0 0.74 0.05 0.53 Nobelium |
| 138 |
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103 Lr 0.00 1.60 1.60 2.00 6 262.11 0.00 4.9 0 0.78 0.00 0.40 Lawrencium |
| 139 |
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104 Rf 0.00 1.60 1.60 2.00 6 265.12 0.00 6 0 0.80 0.00 0.35 Rutherfordium |
| 140 |
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105 Db 0.00 1.60 1.60 2.00 6 268.13 0.00 0 0 0.82 0.00 0.31 Dubnium |
| 141 |
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106 Sg 0.00 1.60 1.60 2.00 6 271.13 0.00 0 0 0.85 0.00 0.27 Seaborgium |
| 142 |
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107 Bh 0.00 1.60 1.60 2.00 6 270 0.00 0 0 0.88 0.00 0.22 Bohrium |
| 143 |
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108 Hs 0.00 1.60 1.60 2.00 6 277.15 0.00 0 0 0.90 0.00 0.18 Hassium |
| 144 |
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109 Mt 0.00 1.60 1.60 2.00 6 276.15 0.00 0 0 0.92 0.00 0.15 Meitnerium |
| 145 |
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110 Ds 0.00 1.60 1.60 2.00 6 281.16 0.00 0 0 0.93 0.00 0.14 Darmstadtium |
| 146 |
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111 Rg 0.00 1.60 1.60 2.00 6 280.16 0.00 0 0 0.94 0.00 0.13 Roentgenium |
| 147 |
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112 Cn 0.00 1.60 1.60 2.00 6 285.17 0.00 0 0 0.95 0.00 0.12 Copernicium |
| 148 |
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113 Uut 0.00 1.60 1.60 2.00 6 284.18 0.00 0 0 0.96 0.00 0.11 Ununtrium |
| 149 |
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114 Fl 0.00 1.60 1.60 2.00 6 289.19 0.00 0 0 0.97 0.00 0.10 Flerovium |
| 150 |
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115 Uup 0.00 1.60 1.60 2.00 6 288.19 0.00 0 0 0.98 0.00 0.09 Ununpentium |
| 151 |
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116 Lv 0.00 1.60 1.60 2.00 6 293 0.00 0 0 0.99 0.00 0.08 Livermorium |
| 152 |
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117 Uuh 0.00 1.60 1.60 2.00 6 294 0.00 0 0 0.99 0.00 0.07 Ununseptium |
| 153 |
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118 Uuh 0.00 1.60 1.60 2.00 6 294 0.00 0 0 0.99 0.00 0.06 Ununoctium |
