Psi4
cov_radii.h
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27 
33 /*
34 * This header file contains the covalent radii of the atoms in Angstroms from:
35 * "Covalent radii revisited", Dalton Trans., 2008, 2832, by
36 * B. Cordero, V. Gómez, A. E. Platero-Prats, M. Revés, J. Echeverría,
37 * E. Cremades, F. Barragán and S. Alvarez
38 *
39 * The largest values have been chosen for C (sp3) and for
40 * Mn, Fe, and Co (high-spin).
41 * - RAK, May 2008
42 */
43 
44 #ifndef _cov_radii_h_
45 #define _cov_radii_h_
46 
47 #define LAST_COV_RADII_INDEX 96
48 
49 const double cov_radii[] = { 2.0, /* ghost ? */
50 0.31, //H
51 0.28, //He
52 1.28, //Li
53 0.96, //Be
54 0.84, //B
55 0.76, //C
56 0.71, //N
57 0.66, //O
58 0.57, //F
59 0.58, //Ne
60 1.66, //Na
61 1.41, //Mg
62 1.21, //Al
63 1.11, //Si
64 1.07, //P
65 1.05, //S
66 1.02, //Cl
67 1.06, //Ar
68 2.03, //K
69 1.76, //Ca
70 1.70, //Sc
71 1.60, //Ti
72 1.53, //V
73 1.39, //Cr
74 1.61, //Mn
75 1.52, //Fe
76 1.50, //Co
77 1.24, //Ni
78 1.32, //Cu
79 1.22, //Zn
80 1.22, //Ga
81 1.20, //Ge
82 1.19, //As
83 1.20, //Se
84 1.20, //Br
85 1.16, //Kr
86 2.20, //Rb
87 1.95, //Sr
88 1.90, //Y
89 1.75, //Zr
90 1.64, //Nb
91 1.54, //Mo
92 1.47, //Tc
93 1.46, //Ru
94 1.42, //Rh
95 1.39, //Pd
96 1.45, //Ag
97 1.44, //Cd
98 1.42, //In
99 1.39, //Sn
100 1.39, //Sb
101 1.38, //Te
102 1.39, //I
103 1.40, //Xe
104 2.44, //Cs
105 2.15, //Ba
106 2.07, //La
107 2.04, //Ce
108 2.03, //Pr
109 2.01, //Nd
110 1.99, //Pm
111 1.98, //Sm
112 1.98, //Eu
113 1.96, //Gd
114 1.94, //Tb
115 1.92, //Dy
116 1.92, //Ho
117 1.89, //Er
118 1.90, //Tm
119 1.87, //Yb
120 1.87, //Lu
121 1.75, //Hf
122 1.70, //Ta
123 1.62, //W
124 1.51, //Re
125 1.44, //Os
126 1.41, //Ir
127 1.36, //Pt
128 1.36, //Au
129 1.32, //Hg
130 1.45, //Tl
131 1.46, //Pb
132 1.48, //Bi
133 1.40, //Po
134 1.50, //At
135 1.50, //Rn
136 2.60, //Fr
137 2.21, //Ra
138 2.15, //Ac
139 2.06, //Th
140 2.00, //Pa
141 1.96, //U
142 1.90, //Np
143 1.87, //Pu
144 1.80, //Am
145 1.69 //Cm
146 };
147 
148 #endif /* header guard */
const double cov_radii[]
Definition: cov_radii.h:49