Psi4
cov_radii.h
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28 
34 /*
35 * This header file contains the covalent radii of the atoms in Angstroms from:
36 * "Covalent radii revisited", Dalton Trans., 2008, 2832, by
37 * B. Cordero, V. Gómez, A. E. Platero-Prats, M. Revés, J. Echeverría,
38 * E. Cremades, F. Barragán and S. Alvarez
39 *
40 * The largest values have been chosen for C (sp3) and for
41 * Mn, Fe, and Co (high-spin).
42 * - RAK, May 2008
43 */
44 
45 #ifndef _cov_radii_h_
46 #define _cov_radii_h_
47 
48 #define LAST_COV_RADII_INDEX 96
49 
50 const double cov_radii[] = { 2.0, /* ghost ? */
51 0.31, //H
52 0.28, //He
53 1.28, //Li
54 0.96, //Be
55 0.84, //B
56 0.76, //C
57 0.71, //N
58 0.66, //O
59 0.57, //F
60 0.58, //Ne
61 1.66, //Na
62 1.41, //Mg
63 1.21, //Al
64 1.11, //Si
65 1.07, //P
66 1.05, //S
67 1.02, //Cl
68 1.06, //Ar
69 2.03, //K
70 1.76, //Ca
71 1.70, //Sc
72 1.60, //Ti
73 1.53, //V
74 1.39, //Cr
75 1.61, //Mn
76 1.52, //Fe
77 1.50, //Co
78 1.24, //Ni
79 1.32, //Cu
80 1.22, //Zn
81 1.22, //Ga
82 1.20, //Ge
83 1.19, //As
84 1.20, //Se
85 1.20, //Br
86 1.16, //Kr
87 2.20, //Rb
88 1.95, //Sr
89 1.90, //Y
90 1.75, //Zr
91 1.64, //Nb
92 1.54, //Mo
93 1.47, //Tc
94 1.46, //Ru
95 1.42, //Rh
96 1.39, //Pd
97 1.45, //Ag
98 1.44, //Cd
99 1.42, //In
100 1.39, //Sn
101 1.39, //Sb
102 1.38, //Te
103 1.39, //I
104 1.40, //Xe
105 2.44, //Cs
106 2.15, //Ba
107 2.07, //La
108 2.04, //Ce
109 2.03, //Pr
110 2.01, //Nd
111 1.99, //Pm
112 1.98, //Sm
113 1.98, //Eu
114 1.96, //Gd
115 1.94, //Tb
116 1.92, //Dy
117 1.92, //Ho
118 1.89, //Er
119 1.90, //Tm
120 1.87, //Yb
121 1.87, //Lu
122 1.75, //Hf
123 1.70, //Ta
124 1.62, //W
125 1.51, //Re
126 1.44, //Os
127 1.41, //Ir
128 1.36, //Pt
129 1.36, //Au
130 1.32, //Hg
131 1.45, //Tl
132 1.46, //Pb
133 1.48, //Bi
134 1.40, //Po
135 1.50, //At
136 1.50, //Rn
137 2.60, //Fr
138 2.21, //Ra
139 2.15, //Ac
140 2.06, //Th
141 2.00, //Pa
142 1.96, //U
143 1.90, //Np
144 1.87, //Pu
145 1.80, //Am
146 1.69 //Cm
147 };
148 
149 #endif /* header guard */
const double cov_radii[]
Definition: cov_radii.h:50