Open Babel  3.0
elementtable.h
Go to the documentation of this file.
1 /*
2 ##############################################################################
3 # #
4 # Open Babel file: elementtable.h #
5 # #
6 # Some portions Copyright (c) 2001-2009 Geoffrey R. Hutchison #
7 # Part of the Open Babel package, under the GNU General Public License (GPL)#
8 # #
9 # Created from the Blue Obelisk Cheminformatics Data Repository #
10 # Direct Source: http://www.blueobelisk.org/ #
11 # http://www.blueobelisk.org/repos/blueobelisk/elements.xml #
12 # (includes further bibliographic citation information) #
13 # #
14 # Allred and Rochow Electronegativity from: #
15 # http://www.hull.ac.uk/chemistry/electroneg.php?type=Allred-Rochow #
16 # #
17 # Columns represent: (used by data.cpp:OBElementTable and OBElement) #
18 # - atomic number (used as an index to the vector as well) #
19 # - elemental symbol #
20 # - Allred and Rochow electronegativity 0.0 if unknown #
21 # - covalent radii (in Angstrom) 1.6 if unknown #
22 # from https://doi.org/10.1039/b801115j #
23 # - "bond order" radii -- ignored, but included for compatibility #
24 # - van der Waals radii (in Angstrom) 2.0 if unknown #
25 # from https://doi.org/10.1021/jp8111556 #
26 # - maximum bond valence 6 if unknown #
27 # - IUPAC recommended atomic masses (in amu) #
28 # - Pauling electronegativity 0.0 if unknown #
29 # - ionization potential (in eV) 0.0 if unknown #
30 # - electron affinity (in eV) 0.0 if unknown #
31 # - RGB values (defaults for visualization) #
32 # - element name (in English) #
33 # #
34 ##############################################################################
35 */
36 
37 // Num Symb ARENeg RCov RBO RVdW MaxBnd Mass ElNeg. Ionization ElAffinity Red Green Blue Name
38 
39 ELEMTABLE( 0, *, 0.00, 0.00, 0.00, 0.00, 0, 0, 0.00, 0, 0, 0.07, 0.50, 0.70, Dummy),
40 ELEMTABLE( 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),
41 ELEMTABLE( 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),
42 ELEMTABLE( 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),
43 ELEMTABLE( 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),
44 ELEMTABLE( 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),
45 ELEMTABLE( 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),
46 ELEMTABLE( 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),
47 ELEMTABLE( 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),
48 ELEMTABLE( 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),
49 ELEMTABLE( 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),
50 ELEMTABLE( 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),
51 ELEMTABLE( 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),
52 ELEMTABLE( 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),
53 ELEMTABLE( 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),
54 ELEMTABLE( 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),
55 ELEMTABLE( 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),
56 ELEMTABLE( 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),
57 ELEMTABLE( 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),
58 ELEMTABLE( 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),
59 ELEMTABLE( 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),
60 ELEMTABLE( 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),
61 ELEMTABLE( 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),
62 ELEMTABLE( 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),
63 ELEMTABLE( 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),
64 ELEMTABLE( 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),
65 ELEMTABLE( 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),
66 ELEMTABLE( 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),
67 ELEMTABLE( 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),
68 ELEMTABLE( 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),
69 ELEMTABLE( 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),
70 ELEMTABLE( 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),
71 ELEMTABLE( 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),
72 ELEMTABLE( 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),
73 ELEMTABLE( 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),
74 ELEMTABLE( 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),
75 ELEMTABLE( 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),
76 ELEMTABLE( 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),
77 ELEMTABLE( 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),
78 ELEMTABLE( 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),
79 ELEMTABLE( 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),
80 ELEMTABLE( 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),
81 ELEMTABLE( 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),
82 ELEMTABLE( 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),
83 ELEMTABLE( 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),
84 ELEMTABLE( 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),
85 ELEMTABLE( 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),
86 ELEMTABLE( 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),
87 ELEMTABLE( 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),
88 ELEMTABLE( 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),
89 ELEMTABLE( 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),
90 ELEMTABLE( 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),
91 ELEMTABLE( 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),
92 ELEMTABLE( 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),
93 ELEMTABLE( 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),
94 ELEMTABLE( 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),
95 ELEMTABLE( 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),
96 ELEMTABLE( 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),
97 ELEMTABLE( 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),
98 ELEMTABLE( 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),
99 ELEMTABLE( 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),
100 ELEMTABLE( 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),
101 ELEMTABLE( 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),
102 ELEMTABLE( 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),
103 ELEMTABLE( 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),
104 ELEMTABLE( 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),
105 ELEMTABLE( 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),
106 ELEMTABLE( 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),
107 ELEMTABLE( 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),
108 ELEMTABLE( 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),
109 ELEMTABLE( 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),
110 ELEMTABLE( 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),
111 ELEMTABLE( 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),
112 ELEMTABLE( 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),
113 ELEMTABLE( 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),
114 ELEMTABLE( 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),
115 ELEMTABLE( 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),
116 ELEMTABLE( 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),
117 ELEMTABLE( 78, Pt, 1.44, 1.36, 1.36, 2.05, 6, 195.078, 2.28, 8.9588, 2.1251, 0.90, 0.85, 0.68, Platinum),
118 ELEMTABLE( 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),
119 ELEMTABLE( 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),
120 ELEMTABLE( 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),
121 ELEMTABLE( 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),
122 ELEMTABLE( 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),
123 ELEMTABLE( 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),
124 ELEMTABLE( 85, At, 1.90, 1.50, 1.50, 2.02, 1, 210, 2.20, 0, 2.8, 0.46, 0.31, 0.27, Astatine),
125 ELEMTABLE( 86, Rn, 0.00, 1.50, 1.50, 2.20, 0, 222, 0.00, 10.7485, 0, 0.26, 0.51, 0.59, Radon),
126 ELEMTABLE( 87, Fr, 0.00, 2.60, 2.60, 3.48, 1, 223, 0.70, 4.0727, 0, 0.26, 0.00, 0.40, Francium),
127 ELEMTABLE( 88, Ra, 0.00, 2.21, 2.21, 2.83, 2, 226, 0.90, 5.2784, 0, 0.00, 0.49, 0.00, Radium),
128 ELEMTABLE( 89, Ac, 0.00, 2.15, 2.15, 2.00, 6, 227, 1.10, 5.17, 0, 0.44, 0.67, 0.98, Actinium),
129 ELEMTABLE( 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),
130 ELEMTABLE( 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),
131 ELEMTABLE( 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),
132 ELEMTABLE( 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),
133 ELEMTABLE( 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),
134 ELEMTABLE( 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),
135 ELEMTABLE( 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),
136 ELEMTABLE( 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),
137 ELEMTABLE( 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),
138 ELEMTABLE( 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),
139 ELEMTABLE(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),
140 ELEMTABLE(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),
141 ELEMTABLE(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),
142 ELEMTABLE(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),
143 ELEMTABLE(104, Rf, 0.00, 1.60, 1.60, 2.00, 6, 265.12, 0.00, 6, 0, 0.80, 0.00, 0.35, Rutherfordium),
144 ELEMTABLE(105, Db, 0.00, 1.60, 1.60, 2.00, 6, 268.13, 0.00, 0, 0, 0.82, 0.00, 0.31, Dubnium),
145 ELEMTABLE(106, Sg, 0.00, 1.60, 1.60, 2.00, 6, 271.13, 0.00, 0, 0, 0.85, 0.00, 0.27, Seaborgium),
146 ELEMTABLE(107, Bh, 0.00, 1.60, 1.60, 2.00, 6, 270, 0.00, 0, 0, 0.88, 0.00, 0.22, Bohrium),
147 ELEMTABLE(108, Hs, 0.00, 1.60, 1.60, 2.00, 6, 277.15, 0.00, 0, 0, 0.90, 0.00, 0.18, Hassium),
148 ELEMTABLE(109, Mt, 0.00, 1.60, 1.60, 2.00, 6, 276.15, 0.00, 0, 0, 0.92, 0.00, 0.15, Meitnerium),
149 ELEMTABLE(110, Ds, 0.00, 1.60, 1.60, 2.00, 6, 281.16, 0.00, 0, 0, 0.93, 0.00, 0.14, Darmstadtium),
150 ELEMTABLE(111, Rg, 0.00, 1.60, 1.60, 2.00, 6, 280.16, 0.00, 0, 0, 0.94, 0.00, 0.13, Roentgenium),
151 ELEMTABLE(112, Cn, 0.00, 1.60, 1.60, 2.00, 6, 285.17, 0.00, 0, 0, 0.95, 0.00, 0.12, Copernicium),
152 ELEMTABLE(113, Nh, 0.00, 1.60, 1.60, 2.00, 6, 284.18, 0.00, 0, 0, 0.96, 0.00, 0.11, Nihonium),
153 ELEMTABLE(114, Fl, 0.00, 1.60, 1.60, 2.00, 6, 289.19, 0.00, 0, 0, 0.97, 0.00, 0.10, Flerovium),
154 ELEMTABLE(115, Mc, 0.00, 1.60, 1.60, 2.00, 6, 288.19, 0.00, 0, 0, 0.98, 0.00, 0.09, Moscovium),
155 ELEMTABLE(116, Lv, 0.00, 1.60, 1.60, 2.00, 6, 293, 0.00, 0, 0, 0.99, 0.00, 0.08, Livermorium),
156 ELEMTABLE(117, Ts, 0.00, 1.60, 1.60, 2.00, 6, 294, 0.00, 0, 0, 0.99, 0.00, 0.07, Tennessine),
157 ELEMTABLE(118, Og, 0.00, 1.60, 1.60, 2.00, 6, 294, 0.00, 0, 0, 0.99, 0.00, 0.06, Oganesson),
158 // If you add a new element here, please update:
159 // 1. NUMELEMENTS in elements.cpp
160 // 2. Add a new const to the end of elements.h
161 // 3. Update the switch statement for symbol reading in elements.cpp, GetAtomicNum()
162 // 4. Ditto for the SMILES parser (which has its own switch statement)
163 // 5. Update the isotope table in elements.cpp, GetExactMass(). Remember to support the '0' value.
OpenBabel::OBElements::Bohrium
const unsigned int Bohrium
Definition: elements.h:189
OpenBabel::OBElements::Thulium
const unsigned int Thulium
Definition: elements.h:151
OpenBabel::OBElements::Yttrium
const unsigned int Yttrium
Definition: elements.h:121
OpenBabel::OBElements::Iron
const unsigned int Iron
Definition: elements.h:108
OpenBabel::OBElements::Einsteinium
const unsigned int Einsteinium
Definition: elements.h:181
OpenBabel::OBElements::Caesium
const unsigned int Caesium
Definition: elements.h:137
OpenBabel::OBElements::Livermorium
const unsigned int Livermorium
Definition: elements.h:198
OpenBabel::OBElements::Germanium
const unsigned int Germanium
Definition: elements.h:114
OpenBabel::OBElements::Tennessine
const unsigned int Tennessine
Definition: elements.h:199
OpenBabel::OBElements::Barium
const unsigned int Barium
Definition: elements.h:138
OpenBabel::OBElements::Lutetium
const unsigned int Lutetium
Definition: elements.h:153
OpenBabel::OBElements::Rhenium
const unsigned int Rhenium
Definition: elements.h:157
OpenBabel::OBElements::Carbon
const unsigned int Carbon
Definition: elements.h:88
OpenBabel::OBElements::Rubidium
const unsigned int Rubidium
Definition: elements.h:119
OpenBabel::OBElements::Polonium
const unsigned int Polonium
Definition: elements.h:166
OpenBabel::OBElements::Antimony
const unsigned int Antimony
Definition: elements.h:133
OpenBabel::OBElements::Oxygen
const unsigned int Oxygen
Definition: elements.h:90
OpenBabel::OBElements::Manganese
const unsigned int Manganese
Definition: elements.h:107
OpenBabel::OBElements::Astatine
const unsigned int Astatine
Definition: elements.h:167
OpenBabel::OBElements::Boron
const unsigned int Boron
Definition: elements.h:87
OpenBabel::OBElements::Aluminium
const unsigned int Aluminium
Definition: elements.h:95
OpenBabel::OBElements::Dysprosium
const unsigned int Dysprosium
Definition: elements.h:148
OpenBabel::OBElements::Strontium
const unsigned int Strontium
Definition: elements.h:120
OpenBabel::OBElements::Osmium
const unsigned int Osmium
Definition: elements.h:158
OpenBabel::OBElements::Seaborgium
const unsigned int Seaborgium
Definition: elements.h:188
OpenBabel::OBElements::Bismuth
const unsigned int Bismuth
Definition: elements.h:165
OpenBabel::OBElements::Neon
const unsigned int Neon
Definition: elements.h:92
OpenBabel::OBElements::Selenium
const unsigned int Selenium
Definition: elements.h:116
OpenBabel::OBElements::Tellurium
const unsigned int Tellurium
Definition: elements.h:134
OpenBabel::OBElements::Praseodymium
const unsigned int Praseodymium
Definition: elements.h:141
OpenBabel::OBElements::Meitnerium
const unsigned int Meitnerium
Definition: elements.h:191
OpenBabel::OBElements::Neptunium
const unsigned int Neptunium
Definition: elements.h:175
OpenBabel::OBElements::Thallium
const unsigned int Thallium
Definition: elements.h:163
OpenBabel::OBElements::Copernicium
const unsigned int Copernicium
Definition: elements.h:194
OpenBabel::OBElements::Radium
const unsigned int Radium
Definition: elements.h:170
OpenBabel::OBElements::Nihonium
const unsigned int Nihonium
Definition: elements.h:195
OpenBabel::OBElements::Sulfur
const unsigned int Sulfur
Definition: elements.h:98
OpenBabel::OBElements::Mercury
const unsigned int Mercury
Definition: elements.h:162
OpenBabel::OBElements::Nitrogen
const unsigned int Nitrogen
Definition: elements.h:89
ELEMTABLE
ELEMTABLE(0, *, 0.00, 0.00, 0.00, 0.00, 0, 0, 0.00, 0, 0, 0.07, 0.50, 0.70, Dummy)
OpenBabel::OBElements::Francium
const unsigned int Francium
Definition: elements.h:169
OpenBabel::OBElements::Lanthanum
const unsigned int Lanthanum
Definition: elements.h:139
OpenBabel::OBElements::Indium
const unsigned int Indium
Definition: elements.h:131
OpenBabel::OBElements::Nobelium
const unsigned int Nobelium
Definition: elements.h:184
OpenBabel::OBElements::Sodium
const unsigned int Sodium
Definition: elements.h:93
OpenBabel::OBElements::Europium
const unsigned int Europium
Definition: elements.h:145
OpenBabel::OBElements::Xenon
const unsigned int Xenon
Definition: elements.h:136
OpenBabel::OBElements::Zinc
const unsigned int Zinc
Definition: elements.h:112
OpenBabel::OBElements::Gold
const unsigned int Gold
Definition: elements.h:161
OpenBabel::OBElements::Cadmium
const unsigned int Cadmium
Definition: elements.h:130
OpenBabel::OBElements::Holmium
const unsigned int Holmium
Definition: elements.h:149
OpenBabel::OBElements::Roentgenium
const unsigned int Roentgenium
Definition: elements.h:193
OpenBabel::OBElements::Palladium
const unsigned int Palladium
Definition: elements.h:128
OpenBabel::OBElements::Titanium
const unsigned int Titanium
Definition: elements.h:104
OpenBabel::OBElements::Chlorine
const unsigned int Chlorine
Definition: elements.h:99
OpenBabel::OBElements::Vanadium
const unsigned int Vanadium
Definition: elements.h:105
OpenBabel::OBResidueIndex::I
Definition: residue.h:339
OpenBabel::OBElements::Arsenic
const unsigned int Arsenic
Definition: elements.h:115
OpenBabel::OBElements::Lithium
const unsigned int Lithium
Definition: elements.h:85
OpenBabel::OBElements::Technetium
const unsigned int Technetium
Definition: elements.h:125
OpenBabel::OBElements::Potassium
const unsigned int Potassium
Definition: elements.h:101
OpenBabel::OBElements::Copper
const unsigned int Copper
Definition: elements.h:111
OpenBabel::OBElements::Promethium
const unsigned int Promethium
Definition: elements.h:143
OpenBabel::OBElements::Cerium
const unsigned int Cerium
Definition: elements.h:140
OpenBabel::OBElements::Neodymium
const unsigned int Neodymium
Definition: elements.h:142
OpenBabel::OBElements::Silver
const unsigned int Silver
Definition: elements.h:129
OpenBabel::OBElements::Iodine
const unsigned int Iodine
Definition: elements.h:135
OpenBabel::OBElements::Lead
const unsigned int Lead
Definition: elements.h:164
OpenBabel::OBElements::Moscovium
const unsigned int Moscovium
Definition: elements.h:197
OpenBabel::OBElements::Hydrogen
const unsigned int Hydrogen
The atomic numbers of the elements.
Definition: elements.h:83
OpenBabel::OBElements::Curium
const unsigned int Curium
Definition: elements.h:178
OpenBabel::OBElements::Nickel
const unsigned int Nickel
Definition: elements.h:110
OpenBabel::OBElements::Flerovium
const unsigned int Flerovium
Definition: elements.h:196
OpenBabel::OBElements::Helium
const unsigned int Helium
Definition: elements.h:84
OpenBabel::OBElements::Chromium
const unsigned int Chromium
Definition: elements.h:106
OpenBabel::OBElements::Lawrencium
const unsigned int Lawrencium
Definition: elements.h:185
OpenBabel::OBElements::Molybdenum
const unsigned int Molybdenum
Definition: elements.h:124
OpenBabel::OBElements::Hassium
const unsigned int Hassium
Definition: elements.h:190
OpenBabel::OBElements::Gallium
const unsigned int Gallium
Definition: elements.h:113
OpenBabel::OBElements::Actinium
const unsigned int Actinium
Definition: elements.h:171
OpenBabel::OBElements::Bromine
const unsigned int Bromine
Definition: elements.h:117
OpenBabel::OBElements::Fermium
const unsigned int Fermium
Definition: elements.h:182
OpenBabel::OBElements::Tantalum
const unsigned int Tantalum
Definition: elements.h:155
OpenBabel::OBElements::Thorium
const unsigned int Thorium
Definition: elements.h:172
OpenBabel::OBElements::Oganesson
const unsigned int Oganesson
Definition: elements.h:200
OpenBabel::OBElements::Tin
const unsigned int Tin
Definition: elements.h:132
OpenBabel::OBElements::Phosphorus
const unsigned int Phosphorus
Definition: elements.h:97
OpenBabel::OBElements::Protactinium
const unsigned int Protactinium
Definition: elements.h:173
OpenBabel::OBElements::Berkelium
const unsigned int Berkelium
Definition: elements.h:179
OpenBabel::OBElements::Rutherfordium
const unsigned int Rutherfordium
Definition: elements.h:186
OpenBabel::OBElements::Hafnium
const unsigned int Hafnium
Definition: elements.h:154
OpenBabel::OBElements::Magnesium
const unsigned int Magnesium
Definition: elements.h:94
OpenBabel::OBElements::Beryllium
const unsigned int Beryllium
Definition: elements.h:86
OpenBabel::OBElements::Niobium
const unsigned int Niobium
Definition: elements.h:123
OpenBabel::OBElements::Cobalt
const unsigned int Cobalt
Definition: elements.h:109
OpenBabel::OBElements::Fluorine
const unsigned int Fluorine
Definition: elements.h:91
OpenBabel::OBElements::Uranium
const unsigned int Uranium
Definition: elements.h:174
OpenBabel::OBElements::Tungsten
const unsigned int Tungsten
Definition: elements.h:156
OpenBabel::OBElements::Darmstadtium
const unsigned int Darmstadtium
Definition: elements.h:192
OpenBabel::OBResidueIndex::U
Definition: residue.h:337
OpenBabel::OBElements::Plutonium
const unsigned int Plutonium
Definition: elements.h:176
OpenBabel::OBElements::Platinum
const unsigned int Platinum
Definition: elements.h:160
OpenBabel::OBElements::Rhodium
const unsigned int Rhodium
Definition: elements.h:127
OpenBabel::OBElements::Zirconium
const unsigned int Zirconium
Definition: elements.h:122
OpenBabel::OBElements::Ytterbium
const unsigned int Ytterbium
Definition: elements.h:152
OpenBabel::OBElements::Argon
const unsigned int Argon
Definition: elements.h:100
OpenBabel::OBElements::Terbium
const unsigned int Terbium
Definition: elements.h:147
OpenBabel::OBElements::Calcium
const unsigned int Calcium
Definition: elements.h:102
OpenBabel::OBElements::Mendelevium
const unsigned int Mendelevium
Definition: elements.h:183
OpenBabel::OBElements::Scandium
const unsigned int Scandium
Definition: elements.h:103
OpenBabel::OBElements::Dubnium
const unsigned int Dubnium
Definition: elements.h:187
OpenBabel::OBElements::Krypton
const unsigned int Krypton
Definition: elements.h:118
OpenBabel::OBResidueIndex::C
Definition: residue.h:334
OpenBabel::OBElements::Californium
const unsigned int Californium
Definition: elements.h:180
OpenBabel::OBElements::Iridium
const unsigned int Iridium
Definition: elements.h:159
OpenBabel::OBElements::Gadolinium
const unsigned int Gadolinium
Definition: elements.h:146
OpenBabel::OBElements::Ruthenium
const unsigned int Ruthenium
Definition: elements.h:126
OpenBabel::OBElements::Silicon
const unsigned int Silicon
Definition: elements.h:96
OpenBabel::OBElements::Radon
const unsigned int Radon
Definition: elements.h:168
OpenBabel::OBElements::Erbium
const unsigned int Erbium
Definition: elements.h:150
OpenBabel::OBElements::Samarium
const unsigned int Samarium
Definition: elements.h:144
OpenBabel::OBElements::Americium
const unsigned int Americium
Definition: elements.h:177
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