module Chem::PeriodicTable

Overview

NOTE Standard atom weights (in Da) are taken from Meija J. et al. Pure Appl. Chem. 2016 88 (3) pp 265-291 doi:10.1515/pac-2015-0305

NOTE Covalent radii (in Å) are taken from Cordero B. et al. Dalton Trans. 2008 21 pp 2832-2838 doi:10.1039/b801115j. Missing values are set to 1.5 Å

NOTE vdW radii (in Å) are taken from Alvarez S. Dalton Trans. 2013 42 pp 8617-8636 doi:10.1039/c3dt50599e. Missing values are set to covalent radius + 0.9 Å

Maximum number of bonds are taken from OpenBabel.

Extended Modules

Defined in:

chem/core/periodic_table.cr

Constant Summary

Ac = Element.new(atomic_number: 89, symbol: "Ac", name: "Actinium", mass: 227.0, covalent_radius: 2.15, vdw_radius: 2.80, valence_electrons: 3, valence: nil, max_bonds: 6)
Ag = Element.new(atomic_number: 47, symbol: "Ag", name: "Silver", mass: 107.8682, covalent_radius: 1.45, vdw_radius: 2.53, valence_electrons: 11, valence: nil, max_bonds: 6)
Al = Element.new(atomic_number: 13, symbol: "Al", name: "Aluminum", mass: 26.9815, covalent_radius: 1.21, vdw_radius: 2.25, valence_electrons: 3, valence: [3, 6], max_bonds: 6)
Am = Element.new(atomic_number: 95, symbol: "Am", name: "Americium", mass: 243.0, covalent_radius: 1.80, vdw_radius: 2.83, valence_electrons: 7, valence: nil, max_bonds: 6)
Ar = Element.new(atomic_number: 18, symbol: "Ar", name: "Argon", mass: 39.948, covalent_radius: 1.06, vdw_radius: 1.83, valence_electrons: 8, valence: 0, max_bonds: 0)
As = Element.new(atomic_number: 33, symbol: "As", name: "Arsenic", mass: 74.9216, covalent_radius: 1.19, vdw_radius: 1.88, valence_electrons: 5, valence: [3, 5, 7], max_bonds: 3)
At = Element.new(atomic_number: 85, symbol: "At", name: "Astatine", mass: 210.0, covalent_radius: 1.50, vdw_radius: 1.50 + 0.9, valence_electrons: 7, valence: [1, 3, 5], max_bonds: 1)
Au = Element.new(atomic_number: 79, symbol: "Au", name: "Gold", mass: 196.9666, covalent_radius: 1.36, vdw_radius: 2.32, valence_electrons: 11, valence: nil, max_bonds: 6)
B = Element.new(atomic_number: 5, symbol: "B", name: "Boron", mass: 10.811, covalent_radius: 0.84, vdw_radius: 1.91, valence_electrons: 3, valence: 3, max_bonds: 4)
Ba = Element.new(atomic_number: 56, symbol: "Ba", name: "Barium", mass: 137.327, covalent_radius: 2.15, vdw_radius: 3.03, valence_electrons: 2, valence: 2, max_bonds: 2)
Be = Element.new(atomic_number: 4, symbol: "Be", name: "Beryllium", mass: 9.0122, covalent_radius: 0.96, vdw_radius: 1.98, valence_electrons: 2, valence: 2, max_bonds: 2)
Bh = Element.new(atomic_number: 107, symbol: "Bh", name: "Bohrium", mass: 264.0, covalent_radius: 1.5, vdw_radius: 1.5 + 0.9, valence_electrons: 2, valence: nil, max_bonds: 6)
Bi = Element.new(atomic_number: 83, symbol: "Bi", name: "Bismuth", mass: 208.9804, covalent_radius: 1.48, vdw_radius: 2.54, valence_electrons: 5, valence: [3, 5, 7], max_bonds: 3)
Bk = Element.new(atomic_number: 97, symbol: "Bk", name: "Berkelium", mass: 247.0, covalent_radius: 1.5, vdw_radius: 3.40, valence_electrons: 9, valence: nil, max_bonds: 6)
Br = Element.new(atomic_number: 35, symbol: "Br", name: "Bromine", mass: 79.904, covalent_radius: 1.20, vdw_radius: 1.86, valence_electrons: 7, valence: 1, max_bonds: 1)
C = Element.new(atomic_number: 6, symbol: "C", name: "Carbon", mass: 12.0107, covalent_radius: 0.76, vdw_radius: 1.77, valence_electrons: 4, valence: 4, max_bonds: 4)
Ca = Element.new(atomic_number: 20, symbol: "Ca", name: "Calcium", mass: 40.078, covalent_radius: 1.76, vdw_radius: 2.62, valence_electrons: 2, valence: 2, max_bonds: 2)
Cd = Element.new(atomic_number: 48, symbol: "Cd", name: "Cadmium", mass: 112.411, covalent_radius: 1.44, vdw_radius: 2.49, valence_electrons: 2, valence: nil, max_bonds: 6)
Ce = Element.new(atomic_number: 58, symbol: "Ce", name: "Cerium", mass: 140.116, covalent_radius: 2.04, vdw_radius: 2.88, valence_electrons: 4, valence: nil, max_bonds: 6)
Cf = Element.new(atomic_number: 98, symbol: "Cf", name: "Californium", mass: 251.0, covalent_radius: 1.5, vdw_radius: 3.05, valence_electrons: 10, valence: nil, max_bonds: 6)
Cl = Element.new(atomic_number: 17, symbol: "Cl", name: "Chlorine", mass: 35.453, covalent_radius: 1.02, vdw_radius: 1.82, valence_electrons: 7, valence: 1, max_bonds: 1)
Cm = Element.new(atomic_number: 96, symbol: "Cm", name: "Curium", mass: 247.0, covalent_radius: 1.69, vdw_radius: 3.05, valence_electrons: 8, valence: nil, max_bonds: 6)
Cn = Element.new(atomic_number: 112, symbol: "Cn", name: "Copernicium", mass: 285.0, covalent_radius: 1.5, vdw_radius: 1.5 + 0.9, valence_electrons: 2, valence: nil, max_bonds: 6)
Co = Element.new(atomic_number: 27, symbol: "Co", name: "Cobalt", mass: 58.9331, covalent_radius: 1.50, vdw_radius: 2.40, valence_electrons: 9, valence: nil, max_bonds: 6)
Cr = Element.new(atomic_number: 24, symbol: "Cr", name: "Chromium", mass: 51.9961, covalent_radius: 1.39, vdw_radius: 2.45, valence_electrons: 6, valence: nil, max_bonds: 6)
Cs = Element.new(atomic_number: 55, symbol: "Cs", name: "Cesium", mass: 132.9055, covalent_radius: 2.44, vdw_radius: 3.48, valence_electrons: 1, valence: 1, max_bonds: 1)
Cu = Element.new(atomic_number: 29, symbol: "Cu", name: "Copper", mass: 63.546, covalent_radius: 1.32, vdw_radius: 2.38, valence_electrons: 11, valence: nil, max_bonds: 6)
Db = Element.new(atomic_number: 105, symbol: "Db", name: "Dubnium", mass: 262.0, covalent_radius: 1.5, vdw_radius: 1.5 + 0.9, valence_electrons: 2, valence: nil, max_bonds: 6)
Ds = Element.new(atomic_number: 110, symbol: "Ds", name: "Darmstadtium", mass: 281.0, covalent_radius: 1.5, vdw_radius: 1.5 + 0.9, valence_electrons: 2, valence: nil, max_bonds: 6)
Dy = Element.new(atomic_number: 66, symbol: "Dy", name: "Dysprosium", mass: 162.5, covalent_radius: 1.92, vdw_radius: 2.87, valence_electrons: 10, valence: nil, max_bonds: 6)
Er = Element.new(atomic_number: 68, symbol: "Er", name: "Erbium", mass: 167.259, covalent_radius: 1.89, vdw_radius: 2.83, valence_electrons: 12, valence: nil, max_bonds: 6)
Es = Element.new(atomic_number: 99, symbol: "Es", name: "Einsteinium", mass: 252.0, covalent_radius: 1.5, vdw_radius: 2.70, valence_electrons: 11, valence: nil, max_bonds: 6)
Eu = Element.new(atomic_number: 63, symbol: "Eu", name: "Europium", mass: 151.964, covalent_radius: 1.98, vdw_radius: 2.87, valence_electrons: 7, valence: nil, max_bonds: 6)
F = Element.new(atomic_number: 9, symbol: "F", name: "Fluorine", mass: 18.9984, covalent_radius: 0.57, vdw_radius: 1.46, valence_electrons: 7, valence: 1, max_bonds: 1)
Fe = Element.new(atomic_number: 26, symbol: "Fe", name: "Iron", mass: 55.845, covalent_radius: 1.52, vdw_radius: 2.44, valence_electrons: 8, valence: nil, max_bonds: 6)
Fl = Element.new(atomic_number: 114, symbol: "Fl", name: "Flerovium", mass: 289.0, covalent_radius: 1.5, vdw_radius: 1.5 + 0.9, valence_electrons: 2, valence: nil, max_bonds: 6)
Fm = Element.new(atomic_number: 100, symbol: "Fm", name: "Fermium", mass: 257.0, covalent_radius: 1.5, vdw_radius: 1.5 + 0.9, valence_electrons: 12, valence: nil, max_bonds: 6)
Fr = Element.new(atomic_number: 87, symbol: "Fr", name: "Francium", mass: 223.0, covalent_radius: 2.60, vdw_radius: 2.60 + 0.9, valence_electrons: 1, valence: 1, max_bonds: 1)
Ga = Element.new(atomic_number: 31, symbol: "Ga", name: "Gallium", mass: 69.723, covalent_radius: 1.22, vdw_radius: 2.32, valence_electrons: 3, valence: 3, max_bonds: 3)
Gd = Element.new(atomic_number: 64, symbol: "Gd", name: "Gadolinium", mass: 157.25, covalent_radius: 1.96, vdw_radius: 2.83, valence_electrons: 8, valence: nil, max_bonds: 6)
Ge = Element.new(atomic_number: 32, symbol: "Ge", name: "Germanium", mass: 72.64, covalent_radius: 1.20, vdw_radius: 2.29, valence_electrons: 4, valence: 4, max_bonds: 4)
H = Element.new(atomic_number: 1, symbol: "H", name: "Hydrogen", mass: 1.0079, covalent_radius: 0.31, vdw_radius: 1.20, valence_electrons: 1, valence: 1, max_bonds: 1)
He = Element.new(atomic_number: 2, symbol: "He", name: "Helium", mass: 4.0026, covalent_radius: 0.20, vdw_radius: 1.43, valence_electrons: 2, valence: 0, max_bonds: 0)
Hf = Element.new(atomic_number: 72, symbol: "Hf", name: "Hafnium", mass: 178.49, covalent_radius: 1.75, vdw_radius: 2.63, valence_electrons: 4, valence: nil, max_bonds: 6)
Hg = Element.new(atomic_number: 80, symbol: "Hg", name: "Mercury", mass: 200.59, covalent_radius: 1.32, vdw_radius: 2.45, valence_electrons: 2, valence: nil, max_bonds: 6)
Ho = Element.new(atomic_number: 67, symbol: "Ho", name: "Holmium", mass: 164.9303, covalent_radius: 1.92, vdw_radius: 2.81, valence_electrons: 11, valence: nil, max_bonds: 6)
Hs = Element.new(atomic_number: 108, symbol: "Hs", name: "Hassium", mass: 277.0, covalent_radius: 1.5, vdw_radius: 1.5 + 0.9, valence_electrons: 2, valence: nil, max_bonds: 6)
I = Element.new(atomic_number: 53, symbol: "I", name: "Iodine", mass: 126.9045, covalent_radius: 1.39, vdw_radius: 2.04, valence_electrons: 7, valence: [1, 3, 5], max_bonds: 1)
In = Element.new(atomic_number: 49, symbol: "In", name: "Indium", mass: 114.818, covalent_radius: 1.42, vdw_radius: 2.43, valence_electrons: 3, valence: 3, max_bonds: 3)
Ir = Element.new(atomic_number: 77, symbol: "Ir", name: "Iridium", mass: 192.217, covalent_radius: 1.41, vdw_radius: 2.41, valence_electrons: 9, valence: nil, max_bonds: 6)
K = Element.new(atomic_number: 19, symbol: "K", name: "Potassium", mass: 39.0983, covalent_radius: 2.03, vdw_radius: 2.73, valence_electrons: 1, valence: 1, max_bonds: 1)
Kr = Element.new(atomic_number: 36, symbol: "Kr", name: "Krypton", mass: 83.798, covalent_radius: 1.16, vdw_radius: 2.25, valence_electrons: 8, valence: 0, max_bonds: 0)
La = Element.new(atomic_number: 57, symbol: "La", name: "Lanthanum", mass: 138.9055, covalent_radius: 2.07, vdw_radius: 2.98, valence_electrons: 3, valence: nil, max_bonds: 2)
Li = Element.new(atomic_number: 3, symbol: "Li", name: "Lithium", mass: 6.941, covalent_radius: 1.28, vdw_radius: 2.12, valence_electrons: 1, valence: 1, max_bonds: 1)
Lr = Element.new(atomic_number: 103, symbol: "Lr", name: "Lawrencium", mass: 262.0, covalent_radius: 1.5, vdw_radius: 1.5 + 0.9, valence_electrons: 15, valence: nil, max_bonds: 6)
Lu = Element.new(atomic_number: 71, symbol: "Lu", name: "Lutetium", mass: 174.967, covalent_radius: 1.87, vdw_radius: 2.74, valence_electrons: 15, valence: nil, max_bonds: 6)
Lv = Element.new(atomic_number: 116, symbol: "Lv", name: "Livermorium", mass: 292.0, covalent_radius: 1.5, vdw_radius: 1.5 + 0.9, valence_electrons: 2, valence: nil, max_bonds: 6)
Mc = Element.new(atomic_number: 115, symbol: "Mc", name: "Moscovium", mass: 288.0, covalent_radius: 1.5, vdw_radius: 1.5 + 0.9, valence_electrons: 2, valence: nil, max_bonds: 6)
Md = Element.new(atomic_number: 101, symbol: "Md", name: "Mendelevium", mass: 258.0, covalent_radius: 1.5, vdw_radius: 1.5 + 0.9, valence_electrons: 13, valence: nil, max_bonds: 6)
Mg = Element.new(atomic_number: 12, symbol: "Mg", name: "Magnesium", mass: 24.305, covalent_radius: 1.41, vdw_radius: 2.51, valence_electrons: 2, valence: 2, max_bonds: 2)
Mn = Element.new(atomic_number: 25, symbol: "Mn", name: "Manganese", mass: 54.938, covalent_radius: 1.61, vdw_radius: 2.45, valence_electrons: 7, valence: nil, max_bonds: 8)
Mo = Element.new(atomic_number: 42, symbol: "Mo", name: "Molybdenum", mass: 95.94, covalent_radius: 1.54, vdw_radius: 2.45, valence_electrons: 6, valence: nil, max_bonds: 6)
Mt = Element.new(atomic_number: 109, symbol: "Mt", name: "Meitnerium", mass: 268.0, covalent_radius: 1.5, vdw_radius: 1.5 + 0.9, valence_electrons: 2, valence: nil, max_bonds: 6)
N = Element.new(atomic_number: 7, symbol: "N", name: "Nitrogen", mass: 14.0067, covalent_radius: 0.71, vdw_radius: 1.66, valence_electrons: 5, valence: 3, max_bonds: 4)
Na = Element.new(atomic_number: 11, symbol: "Na", name: "Sodium", mass: 22.9898, covalent_radius: 1.66, vdw_radius: 2.50, valence_electrons: 1, valence: 1, max_bonds: 1)
Nb = Element.new(atomic_number: 41, symbol: "Nb", name: "Niobium", mass: 92.9064, covalent_radius: 1.64, vdw_radius: 2.56, valence_electrons: 5, valence: nil, max_bonds: 6)
Nd = Element.new(atomic_number: 60, symbol: "Nd", name: "Neodymium", mass: 144.242, covalent_radius: 2.01, vdw_radius: 2.95, valence_electrons: 4, valence: nil, max_bonds: 6)
Ne = Element.new(atomic_number: 10, symbol: "Ne", name: "Neon", mass: 20.1797, covalent_radius: 0.50, vdw_radius: 1.58, valence_electrons: 8, valence: 0, max_bonds: 0)
Nh = Element.new(atomic_number: 113, symbol: "Nh", name: "Nihonium", mass: 284.0, covalent_radius: 1.5, vdw_radius: 1.5 + 0.9, valence_electrons: 2, valence: nil, max_bonds: 6)
Ni = Element.new(atomic_number: 28, symbol: "Ni", name: "Nickel", mass: 58.6934, covalent_radius: 1.24, vdw_radius: 2.40, valence_electrons: 10, valence: nil, max_bonds: 6)
No = Element.new(atomic_number: 102, symbol: "No", name: "Nobelium", mass: 259.0, covalent_radius: 1.5, vdw_radius: 1.5 + 0.9, valence_electrons: 14, valence: nil, max_bonds: 6)
Np = Element.new(atomic_number: 93, symbol: "Np", name: "Neptunium", mass: 237.0, covalent_radius: 1.90, vdw_radius: 2.82, valence_electrons: 5, valence: nil, max_bonds: 6)
O = Element.new(atomic_number: 8, symbol: "O", name: "Oxygen", mass: 15.9994, covalent_radius: 0.66, vdw_radius: 1.50, valence_electrons: 6, valence: 2, max_bonds: 2)
Og = Element.new(atomic_number: 118, symbol: "Og", name: "Oganesson", mass: 294.0, covalent_radius: 1.5, vdw_radius: 1.5 + 0.9, valence_electrons: 2, valence: nil, max_bonds: 6)
Os = Element.new(atomic_number: 76, symbol: "Os", name: "Osmium", mass: 190.23, covalent_radius: 1.44, vdw_radius: 2.48, valence_electrons: 8, valence: nil, max_bonds: 6)
P = Element.new(atomic_number: 15, symbol: "P", name: "Phosphorus", mass: 30.9738, covalent_radius: 1.07, vdw_radius: 1.90, valence_electrons: 5, valence: [3, 5, 7], max_bonds: 6)
Pa = Element.new(atomic_number: 91, symbol: "Pa", name: "Proactinium", mass: 231.0359, covalent_radius: 2.00, vdw_radius: 2.88, valence_electrons: 3, valence: nil, max_bonds: 6)
Pb = Element.new(atomic_number: 82, symbol: "Pb", name: "Lead", mass: 207.2, covalent_radius: 1.46, vdw_radius: 2.60, valence_electrons: 4, valence: [2, 4], max_bonds: 4)
Pd = Element.new(atomic_number: 46, symbol: "Pd", name: "Palladium", mass: 106.42, covalent_radius: 1.39, vdw_radius: 2.15, valence_electrons: 10, valence: nil, max_bonds: 6)
Pm = Element.new(atomic_number: 61, symbol: "Pm", name: "Promethium", mass: 145.0, covalent_radius: 1.90, vdw_radius: 1.90 + 0.9, valence_electrons: 5, valence: nil, max_bonds: 6)
Po = Element.new(atomic_number: 84, symbol: "Po", name: "Polonium", mass: 209.0, covalent_radius: 1.40, vdw_radius: 1.40 + 0.9, valence_electrons: 6, valence: [2, 4, 6], max_bonds: 2)
Pr = Element.new(atomic_number: 59, symbol: "Pr", name: "Praseodymium", mass: 140.9077, covalent_radius: 2.03, vdw_radius: 2.92, valence_electrons: 3, valence: nil, max_bonds: 6)
Pt = Element.new(atomic_number: 78, symbol: "Pt", name: "Platinum", mass: 195.084, covalent_radius: 1.36, vdw_radius: 2.29, valence_electrons: 10, valence: nil, max_bonds: 6)
Pu = Element.new(atomic_number: 94, symbol: "Pu", name: "Plutonium", mass: 244.0, covalent_radius: 1.87, vdw_radius: 2.81, valence_electrons: 6, valence: nil, max_bonds: 6)
Ra = Element.new(atomic_number: 88, symbol: "Ra", name: "Radium", mass: 226.0, covalent_radius: 2.21, vdw_radius: 2.21 + 0.9, valence_electrons: 2, valence: 2, max_bonds: 2)
Rb = Element.new(atomic_number: 37, symbol: "Rb", name: "Rubidium", mass: 85.4678, covalent_radius: 2.20, vdw_radius: 3.21, valence_electrons: 1, valence: 1, max_bonds: 1)
Re = Element.new(atomic_number: 75, symbol: "Re", name: "Rhenium", mass: 186.207, covalent_radius: 1.51, vdw_radius: 2.49, valence_electrons: 7, valence: nil, max_bonds: 6)
Rf = Element.new(atomic_number: 104, symbol: "Rf", name: "Rutherfordium", mass: 261.0, covalent_radius: 1.5, vdw_radius: 1.5 + 0.9, valence_electrons: 2, valence: nil, max_bonds: 6)
Rg = Element.new(atomic_number: 111, symbol: "Rg", name: "Roentgenium", mass: 272.0, covalent_radius: 1.5, vdw_radius: 1.5 + 0.9, valence_electrons: 2, valence: nil, max_bonds: 6)
Rh = Element.new(atomic_number: 45, symbol: "Rh", name: "Rhodium", mass: 102.9055, covalent_radius: 1.42, vdw_radius: 2.44, valence_electrons: 9, valence: nil, max_bonds: 6)
Rn = Element.new(atomic_number: 86, symbol: "Rn", name: "Radon", mass: 222.0, covalent_radius: 1.50, vdw_radius: 1.50 + 0.9, valence_electrons: 8, valence: 0, max_bonds: 0)
Ru = Element.new(atomic_number: 44, symbol: "Ru", name: "Ruthenium", mass: 101.07, covalent_radius: 1.46, vdw_radius: 2.46, valence_electrons: 8, valence: nil, max_bonds: 6)
S = Element.new(atomic_number: 16, symbol: "S", name: "Sulfur", mass: 32.065, covalent_radius: 1.05, vdw_radius: 1.89, valence_electrons: 6, valence: [2, 4, 6], max_bonds: 6)
Sb = Element.new(atomic_number: 51, symbol: "Sb", name: "Antimony", mass: 121.76, covalent_radius: 1.39, vdw_radius: 2.47, valence_electrons: 5, valence: [3, 5, 7], max_bonds: 3)
Sc = Element.new(atomic_number: 21, symbol: "Sc", name: "Scandium", mass: 44.9559, covalent_radius: 1.70, vdw_radius: 2.58, valence_electrons: 3, valence: nil, max_bonds: 6)
Se = Element.new(atomic_number: 34, symbol: "Se", name: "Selenium", mass: 78.96, covalent_radius: 1.20, vdw_radius: 1.82, valence_electrons: 6, valence: [2, 4, 6], max_bonds: 2)
Sg = Element.new(atomic_number: 106, symbol: "Sg", name: "Seaborgium", mass: 266.0, covalent_radius: 1.5, vdw_radius: 1.5 + 0.9, valence_electrons: 2, valence: nil, max_bonds: 6)
Si = Element.new(atomic_number: 14, symbol: "Si", name: "Silicon", mass: 28.0855, covalent_radius: 1.11, vdw_radius: 2.19, valence_electrons: 4, valence: [4, 6], max_bonds: 6)
Sm = Element.new(atomic_number: 62, symbol: "Sm", name: "Samarium", mass: 150.36, covalent_radius: 1.98, vdw_radius: 2.90, valence_electrons: 6, valence: nil, max_bonds: 6)
Sn = Element.new(atomic_number: 50, symbol: "Sn", name: "Tin", mass: 118.71, covalent_radius: 1.39, vdw_radius: 2.42, valence_electrons: 4, valence: [2, 4], max_bonds: 4)
Sr = Element.new(atomic_number: 38, symbol: "Sr", name: "Strontium", mass: 87.62, covalent_radius: 1.95, vdw_radius: 2.84, valence_electrons: 2, valence: 2, max_bonds: 2)
Ta = Element.new(atomic_number: 73, symbol: "Ta", name: "Tantalum", mass: 180.9479, covalent_radius: 1.70, vdw_radius: 2.53, valence_electrons: 5, valence: nil, max_bonds: 6)
Tb = Element.new(atomic_number: 65, symbol: "Tb", name: "Terbium", mass: 158.9254, covalent_radius: 1.94, vdw_radius: 2.79, valence_electrons: 9, valence: nil, max_bonds: 6)
Tc = Element.new(atomic_number: 43, symbol: "Tc", name: "Technetium", mass: 98.0, covalent_radius: 1.47, vdw_radius: 2.44, valence_electrons: 7, valence: nil, max_bonds: 6)
Te = Element.new(atomic_number: 52, symbol: "Te", name: "Tellurium", mass: 127.6, covalent_radius: 1.38, vdw_radius: 1.99, valence_electrons: 6, valence: [2, 4, 6], max_bonds: 2)
Th = Element.new(atomic_number: 90, symbol: "Th", name: "Thorium", mass: 232.0381, covalent_radius: 2.06, vdw_radius: 2.93, valence_electrons: 4, valence: nil, max_bonds: 6)
Ti = Element.new(atomic_number: 22, symbol: "Ti", name: "Titanium", mass: 47.867, covalent_radius: 1.60, vdw_radius: 2.46, valence_electrons: 4, valence: nil, max_bonds: 6)
Tl = Element.new(atomic_number: 81, symbol: "Tl", name: "Thallium", mass: 204.3833, covalent_radius: 1.45, vdw_radius: 2.47, valence_electrons: 3, valence: 3, max_bonds: 3)
Tm = Element.new(atomic_number: 69, symbol: "Tm", name: "Thulium", mass: 168.9342, covalent_radius: 1.90, vdw_radius: 2.79, valence_electrons: 13, valence: nil, max_bonds: 6)
Ts = Element.new(atomic_number: 117, symbol: "Ts", name: "Tennessine", mass: 291.0, covalent_radius: 1.5, vdw_radius: 1.5 + 0.9, valence_electrons: 2, valence: nil, max_bonds: 6)
U = Element.new(atomic_number: 92, symbol: "U", name: "Uranium", mass: 238.0289, covalent_radius: 1.96, vdw_radius: 2.71, valence_electrons: 4, valence: nil, max_bonds: 6)
V = Element.new(atomic_number: 23, symbol: "V", name: "Vanadium", mass: 50.9415, covalent_radius: 1.53, vdw_radius: 2.42, valence_electrons: 5, valence: nil, max_bonds: 6)
W = Element.new(atomic_number: 74, symbol: "W", name: "Tungsten", mass: 183.84, covalent_radius: 1.62, vdw_radius: 2.57, valence_electrons: 6, valence: nil, max_bonds: 6)
Xe = Element.new(atomic_number: 54, symbol: "Xe", name: "Xenon", mass: 131.293, covalent_radius: 1.40, vdw_radius: 2.06, valence_electrons: 8, valence: [0, 2, 4, 6], max_bonds: 0)
Y = Element.new(atomic_number: 39, symbol: "Y", name: "Yttrium", mass: 88.9059, covalent_radius: 1.90, vdw_radius: 2.75, valence_electrons: 3, valence: nil, max_bonds: 6)
Yb = Element.new(atomic_number: 70, symbol: "Yb", name: "Ytterbium", mass: 173.04, covalent_radius: 1.87, vdw_radius: 2.80, valence_electrons: 14, valence: nil, max_bonds: 6)
Zn = Element.new(atomic_number: 30, symbol: "Zn", name: "Zinc", mass: 65.409, covalent_radius: 1.22, vdw_radius: 2.39, valence_electrons: 2, valence: nil, max_bonds: 6)
Zr = Element.new(atomic_number: 40, symbol: "Zr", name: "Zirconium", mass: 91.224, covalent_radius: 1.75, vdw_radius: 2.52, valence_electrons: 4, valence: nil, max_bonds: 6)

Instance Method Summary

Instance Method Detail

def [](*args, **options) : Element #

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def []?(number : Int32) : Element | Nil #

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def []?(symbol : String | Char) : Element | Nil #

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def []?(*, name : String) : Element | Nil #

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def covalent_cutoff(atom : Atom, other : Atom) : Float64 #

TODO delete this! it's only used in building connectivity


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def covalent_cutoff(ele : Element, other : Element) : Float64 #

NOTE The additional term (0.3 Å) is taken from the covalent radii reference, which states that about 96% of the surveyed bonds are within three standard deviations of the sum of the radii, where the found average standard deviation is about 0.1 Å.


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def covalent_distance(ele : Element, other : Element) : Float64 #

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def elements : Tuple #

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