############################################################################## # # # Open Babel file: element.txt # # # # Copyright (c) 1998-2001 by OpenEye Scientific Software, Inc. # # Some portions Copyright (c) 2001-2003 Geoffrey R. Hutchison # # Part of the Open Babel package, under the GNU General Public License (GPL)# # # # Columns represent: (used by data.cpp:OBElementTable and OBElement) # # - atomic number (used as an index to the vector as well) # # - elemental symbol # # - covalent radii # # - "bond order radii" (usd in B.O. calc) # # - van der Waals radii # # - maximum bond valence # # - IUPAC recommended atomic masses (in amu) # # - electronegativity # # - RGB values (currently ignored) # # # ############################################################################## "hydrogen", "helium", "lithium", "beryllium", "boron", "carbon", "nitrogen", "oxygen", "fluorine", "neon", // 10 "sodium", "magnesium", "aluminium", "silicon", "phosphorus", "sulphur", "chlorine", "argon", "potassium", "calcium", // 20 "scandium", "titanium", "vanadium", "chromium", "manganese", "iron", "cobalt", "nickel", "copper", "zinc", // 30 "gallium", "germanium", "arsenic", "selenium", "bromine", "krypton", "rubidium", "strontium", "yttrium", "zirconium", // 40 "niobium", "molybdenum", "technetium", "ruthenium", "rhodium", "palladium", "silver", "cadmium", "indium", "tin", // 50 "antimony", "tellurium", "iodine", "xenon", "cesium", "barium", "lanthanum", "cerium", "praseodymium", "neodymium", // 60 "promethium", "samarium", "europium", "gadolinium", "terbium", "dysprosium", "holmium", "erbium", "thulium", "ytterbium", // 70 "lutetium", "hafnium", "tantalum", "tungsten", "rhenium", "osmium", "iridium", "platinum", "gold", "mercury", // 80 "thallium", "lead", "bismuth", "polonium", "astatine", "radon", "francium", " radium", "actinium", "thorium", // 90 "protactinium", "uranium", "neptunium", "plutionium", "americium", "curium", "berkelium", "californium", "einsteinium", "fermium", // 100 "mendelevium", "nobelium", "lawrencium", "rutherfordium", "dubnium", "seaborgium", "bohrium", "hassium", "meitnerium", "ununnilium" // 110 # Num Symb RCov RBO RVdW Max Bnd Mass ElNeg. Red Green Blue 0 Xx 0.000 0.000 0.000 0 0.000 0.00 0.07 0.50 0.70 1 H 0.230 0.330 1.200 1 1.00794 2.10 1.00 1.00 1.00 2 He 0.930 0.700 1.400 0 4.002602 0.00 0.85 1.00 1.00 3 Li 0.680 1.230 1.820 1 6.941 0.98 0.80 0.50 1.00 4 Be 0.350 0.900 1.700 2 9.012182 1.57 0.76 1.00 0.00 5 B 0.830 0.820 2.080 3 10.811 2.04 1.00 0.71 0.71 6 C 0.680 0.770 1.950 4 12.0107 2.55 0.50 0.50 0.50 7 N 0.680 0.700 1.850 4 14.0067 3.04 0.05 0.05 1.00 8 O 0.680 0.660 1.700 2 15.9994 3.44 1.00 0.05 0.05 9 F 0.640 0.611 1.730 1 18.9984032 3.98 0.70 1.00 1.00 10 Ne 1.120 0.700 1.540 0 20.1797 0.00 0.70 0.89 0.96 11 Na 0.970 1.540 2.270 1 22.989770 0.93 0.67 0.36 0.95 12 Mg 1.100 1.360 1.730 2 24.3050 1.31 0.54 1.00 0.00 13 Al 1.350 1.180 2.050 6 26.981538 1.61 0.75 0.65 0.65 14 Si 1.200 0.937 2.100 6 28.0855 1.90 0.50 0.60 0.60 15 P 1.100 0.890 2.080 5 30.973761 2.19 1.00 0.50 0.00 16 S 1.020 1.040 2.000 6 32.065 2.58 1.00 1.00 0.19 17 Cl 0.990 0.997 1.970 1 35.453 3.16 0.12 0.94 0.12 18 Ar 1.570 1.740 1.880 0 39.948 0.00 0.50 0.82 0.89 19 K 1.330 2.030 2.750 1 39.0983 0.82 0.56 0.25 0.83 20 Ca 0.990 1.740 1.973 2 40.078 1.00 0.24 1.00 0.00 21 Sc 1.440 1.440 1.700 6 44.955910 1.36 0.90 0.90 0.90 22 Ti 1.470 1.320 1.700 6 47.867 1.54 0.75 0.76 0.78 23 V 1.330 1.220 1.700 6 50.9415 1.63 0.65 0.65 0.67 24 Cr 1.350 1.180 1.700 6 51.9961 1.66 0.54 0.60 0.78 25 Mn 1.350 1.170 1.700 8 54.938049 1.55 0.61 0.48 0.78 26 Fe 1.340 1.170 1.700 6 55.845 1.83 0.50 0.48 0.78 27 Co 1.330 1.160 1.700 6 58.933200 1.88 0.44 0.48 0.78 28 Ni 1.500 1.150 1.630 6 58.6934 1.91 0.36 0.48 0.76 29 Cu 1.520 1.170 1.400 6 63.546 1.90 1.00 0.48 0.38 30 Zn 1.450 1.250 1.390 6 65.409 1.65 0.49 0.50 0.69 31 Ga 1.220 1.260 1.870 3 69.723 1.81 0.76 0.56 0.56 32 Ge 1.170 1.188 1.700 4 72.64 2.01 0.40 0.56 0.56 33 As 1.210 1.200 1.850 3 74.92160 2.18 0.74 0.50 0.89 34 Se 1.220 1.170 1.900 2 78.96 2.55 1.00 0.63 0.00 35 Br 1.210 1.167 2.100 1 79.904 2.96 0.65 0.16 0.16 36 Kr 1.910 1.910 2.020 0 83.798 0.00 0.36 0.72 0.82 37 Rb 1.470 2.160 1.700 1 85.4678 0.82 0.44 0.18 0.69 38 Sr 1.120 1.910 1.700 2 87.62 0.95 0.00 1.00 0.00 39 Y 1.780 1.620 1.700 6 88.90585 1.22 0.58 1.00 1.00 40 Zr 1.560 1.450 1.700 6 91.224 1.33 0.58 0.88 0.88 41 Nb 1.480 1.340 1.700 6 92.90638 1.6 0.45 0.76 0.79 42 Mo 1.470 1.300 1.700 6 95.94 2.16 0.33 0.71 0.71 43 Tc 1.350 1.270 1.700 6 98 1.9 0.23 0.62 0.62 44 Ru 1.400 1.250 1.700 6 101.07 2.2 0.14 0.56 0.56 45 Rh 1.450 1.250 1.700 6 102.90550 2.28 0.04 0.49 0.55 46 Pd 1.500 1.280 1.630 6 106.42 2.20 0.00 0.41 0.52 47 Ag 1.590 1.340 1.720 6 107.8682 1.93 0.88 0.88 1.00 48 Cd 1.690 1.480 1.580 6 112.411 1.69 1.00 0.85 0.56 49 In 1.630 1.440 1.930 3 114.818 1.78 0.65 0.46 0.45 50 Sn 1.460 1.385 2.170 4 118.710 1.96 0.40 0.50 0.50 51 Sb 1.460 1.400 2.200 3 121.760 2.05 0.62 0.39 0.71 52 Te 1.470 1.378 2.060 2 127.60 2.1 0.83 0.48 0.00 53 I 1.400 1.387 2.150 1 126.90447 2.66 0.58 0.00 0.58 54 Xe 1.980 1.980 2.160 0 131.293 2.6 0.26 0.62 0.69 55 Cs 1.670 2.350 1.700 1 132.90545 0.79 0.34 0.09 0.56 56 Ba 1.340 1.980 1.700 2 137.327 0.89 0.00 0.79 0.00 57 La 1.870 1.690 1.700 12 138.9055 1.10 0.44 0.83 1.00 58 Ce 1.830 1.830 1.700 6 140.116 1.12 1.00 1.00 0.78 59 Pr 1.820 1.820 1.700 6 140.90765 1.13 0.85 1.00 0.78 60 Nd 1.810 1.810 1.700 6 144.24 1.14 0.78 1.00 0.78 61 Pm 1.800 1.800 1.700 6 145 1.13 0.64 1.00 0.78 62 Sm 1.800 1.800 1.700 6 150.36 1.17 0.56 1.00 0.78 63 Eu 1.990 1.990 1.700 6 151.964 1.2 0.38 1.00 0.78 64 Gd 1.790 1.790 1.700 6 157.25 1.20 0.27 1.00 0.78 65 Tb 1.760 1.760 1.700 6 158.92534 1.1 0.19 1.00 0.78 66 Dy 1.750 1.750 1.700 6 162.500 1.22 0.12 1.00 0.78 67 Ho 1.740 1.740 1.700 6 164.93032 1.23 0.00 1.00 0.61 68 Er 1.730 1.730 1.700 6 167.259 1.24 0.00 0.90 0.46 69 Tm 1.720 1.720 1.700 6 168.93421 1.25 0.00 0.83 0.32 70 Yb 1.940 1.940 1.700 6 173.04 1.1 0.00 0.75 0.22 71 Lu 1.720 1.720 1.700 6 174.967 1.27 0.00 0.67 0.14 72 Hf 1.570 1.440 1.700 6 178.49 1.3 0.30 0.76 1.00 73 Ta 1.430 1.340 1.700 6 180.9479 1.5 0.30 0.65 1.00 74 W 1.370 1.300 1.700 6 183.84 2.36 0.13 0.58 0.84 75 Re 1.350 1.280 1.700 6 186.207 1.9 0.15 0.49 0.67 76 Os 1.370 1.260 1.700 6 190.23 2.2 0.15 0.40 0.59 77 Ir 1.320 1.270 1.700 6 192.217 2.20 0.09 0.33 0.53 78 Pt 1.500 1.300 1.720 6 195.078 2.28 0.96 0.93 0.82 79 Au 1.500 1.340 1.660 6 196.96655 2.54 0.80 0.82 0.12 80 Hg 1.700 1.490 1.550 6 200.59 2.00 0.71 0.71 0.76 81 Tl 1.550 1.480 1.960 3 204.3833 2.04 0.65 0.33 0.30 82 Pb 1.540 1.480 2.020 4 207.2 2.33 0.34 0.35 0.38 83 Bi 1.540 1.450 1.700 3 208.98038 2.02 0.62 0.31 0.71 84 Po 1.680 1.460 1.700 2 209 2.0 0.67 0.36 0.00 85 At 1.700 1.450 1.700 1 210 2.2 0.46 0.31 0.27 86 Rn 2.400 2.400 1.700 0 222 0.0 0.26 0.51 0.59 87 Fr 2.000 2.000 1.700 1 223 0.7 0.26 0.00 0.40 88 Ra 1.900 1.900 1.700 2 226 0.89 0.00 0.49 0.00 89 Ac 1.880 1.880 1.700 6 227 1.1 0.44 0.67 0.98 90 Th 1.790 1.790 1.700 6 232.0381 1.3 0.00 0.73 1.00 91 Pa 1.610 1.610 1.700 6 231.03588 1.5 0.00 0.63 1.00 92 U 1.580 1.580 1.860 6 238.02891 1.38 0.00 0.56 1.00 93 Np 1.550 1.550 1.700 6 237 1.36 0.00 0.50 1.00 94 Pu 1.530 1.530 1.700 6 244 1.28 0.00 0.42 1.00 95 Am 1.510 1.070 1.700 6 243 1.3 0.33 0.36 0.95 96 Cm 1.500 0.000 1.700 6 247 1.3 0.47 0.36 0.89 97 Bk 1.500 0.000 1.700 6 247 1.3 0.54 0.31 0.89 98 Cf 1.500 0.000 1.700 6 251 1.3 0.63 0.21 0.83 99 Es 1.500 0.000 1.700 6 252 1.3 0.70 0.12 0.83 100 Fm 1.500 0.000 1.700 6 257 1.3 0.70 0.12 0.73 101 Md 1.500 0.000 1.700 6 258 1.3 0.70 0.05 0.65 102 No 1.500 0.000 1.700 6 259 1.3 0.74 0.05 0.53 103 Lr 1.500 0.000 1.700 6 262 1.3 0.78 0.00 0.40 104 Rf 1.600 0.000 1.700 6 261 0.0 0.80 0.00 0.35 105 Db 1.600 0.000 1.700 6 262 0.0 0.82 0.00 0.31 106 Sg 1.600 0.000 1.700 6 263 0.0 0.85 0.00 0.27 107 Bh 1.600 0.000 1.700 6 264 0.0 0.88 0.00 0.22 108 Hs 1.600 0.000 1.700 6 265 0.0 0.90 0.00 0.18 109 Mt 1.600 0.000 1.700 6 268 0.0 0.92 0.00 0.15
