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source: src/elements_db.cpp@ 0e2031

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Last change on this file since 0e2031 was bcf653, checked in by Frederik Heber <heber@…>, 14 years ago
Added copyright note to each .cpp file and an extensive one to builder.cpp.
Property mode set to `100755`
File size: 8.3 KB

Line
1	/*
2	* Project: MoleCuilder
3	* Description: creates and alters molecular systems
4	* Copyright (C) 2010 University of Bonn. All rights reserved.
5	* Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
6	*/
7
8	/*
9	* elements_db.cpp
10	*
11	* Created on: 17.05.2010
12	* Author: heber
13	*/
14
15	// include config.h
16	#ifdef HAVE_CONFIG_H
17	#include <config.h>
18	#endif
19
20	#include "Helpers/MemDebug.hpp"
21
22	const char *elementsDB =\
23	"# Covalent radius of each element in Angstroem from CSD (binding is: [Rcov(A)+Rcov(B)-t,Rcov(A)+Rcov(B)+t] with t = 0.4A\n\
24	#Element Name Symbol Period Group Block Atomic Number AtomicWeight Covalent Radius vdW Radius\n\
25	Hydrogen H 1 1 s 1 1.008 0.23 1.09\n\
26	Helium He 1 18 p 2 4.003 1.50 1.40\n\
27	Lithium Li 2 1 s 3 6.941 0.68 1.82\n\
28	Beryllium Be 2 2 s 4 9.012 0.35 2.00\n\
29	Boron B 2 13 p 5 10.811 0.83 2.00\n\
30	Carbon C 2 14 p 6 12.011 0.68 1.70\n\
31	Nitrogen N 2 15 p 7 14.007 0.68 1.55\n\
32	Oxygen O 2 16 p 8 15.999 0.68 1.52\n\
33	Fluorine F 2 17 p 9 18.998 0.64 1.47\n\
34	Neon Ne 2 18 p 10 20.180 1.50 1.54\n\
35	Sodium Na 3 1 s 11 22.991 0.97 2.27\n\
36	Magnesium Mg 3 2 s 12 24.305 1.10 1.73\n\
37	Aluminium Al 3 13 p 13 26.982 1.35 2.00\n\
38	Silicon Si 3 14 p 14 28.086 1.20 2.10\n\
39	Phosphorus P 3 15 p 15 30.974 1.05 1.80\n\
40	Sulphur S 3 16 p 16 32.066 1.02 1.80\n\
41	Chlorine Cl 3 17 p 17 35.453 0.99 1.75\n\
42	Argon Ar 3 18 p 18 39.948 1.51 1.88\n\
43	Potassium K 4 1 s 19 39.098 1.33 2.75\n\
44	Calcium Ca 4 2 s 20 40.078 0.99 2.00\n\
45	Scandium Sc 4 3 d 21 44.956 1.44 2.00\n\
46	Titanium Ti 4 4 d 22 47.867 1.47 2.00\n\
47	Vanadium V 4 5 d 23 50.942 1.33 2.00\n\
48	Chromium Cr 4 6 d 24 51.996 1.35 2.00\n\
49	Manganese Mn 4 7 d 25 54.938 1.35 2.00\n\
50	Iron Fe 4 8 d 26 55.845 1.34 2.00\n\
51	Cobalt Co 4 9 d 27 58.933 1.33 2.00\n\
52	Nickel Ni 4 10 d 28 58.693 1.50 1.63\n\
53	Copper Cu 4 11 d 29 63.546 1.52 1.40\n\
54	Zinc Zn 4 12 d 30 65.390 1.45 1.39\n\
55	Gallium Ga 4 13 p 31 69.723 1.22 1.87\n\
56	Germanium Ge 4 14 p 32 72.610 1.17 2.00\n\
57	Arsenic As 4 15 p 33 74.922 1.21 1.85\n\
58	Selenium Se 4 16 p 34 78.960 1.22 1.90\n\
59	Bromine Br 4 17 p 35 79.904 1.21 1.85\n\
60	Krypton Kr 4 18 p 36 83.800 1.50 2.02\n\
61	Rubidium Rb 5 1 s 37 85.468 1.47 2.00\n\
62	Strontium Sr 5 2 s 38 87.620 1.12 2.00\n\
63	Yttrium Y 5 3 d 39 88.906 1.78 2.00\n\
64	Zirconium Zr 5 4 d 40 91.224 1.56 2.00\n\
65	Niobium Nb 5 5 d 41 92.906 1.48 2.00\n\
66	Molybdenum Mo 5 6 d 42 95.940 1.47 2.00\n\
67	Technetium Tc 5 7 d 43 98 1.35 2.00\n\
68	Ruthenium Ru 5 8 d 44 101.070 1.40 2.00\n\
69	Rhodium Rh 5 9 d 45 102.906 1.45 2.00\n\
70	Palladium Pd 5 10 d 46 106.420 1.50 1.63\n\
71	Silver Ag 5 11 d 47 107.868 1.59 1.72\n\
72	Cadmium Cd 5 12 d 48 112.411 1.69 1.58\n\
73	Indium In 5 13 p 49 114.818 1.63 1.93\n\
74	Tin Sn 5 14 p 50 118.71 1.46 2.17\n\
75	Antimony Sb 5 15 p 51 121.760 1.46 2.00\n\
76	Tellurium Te 5 16 p 52 127.600 1.47 2.06\n\
77	Iodine I 5 17 p 53 126.904 1.40 1.98\n\
78	Xenon Xe 5 18 p 54 131.290 1.50 2.16\n\
79	Caesium Cs 6 1 s 55 132.905 1.67 2.00\n\
80	Barium Ba 6 2 s 56 137.327 1.34 2.00\n\
81	Lutetium Lu 6 3 d 71 174.967 1.72 2.00\n\
82	Hafnium Hf 6 4 d 72 178.490 1.57 2.00\n\
83	Tantalum Ta 6 5 d 73 180.948 1.43 2.00\n\
84	Tungsten W 6 6 d 74 183.840 1.37 2.00\n\
85	Rhenium Re 6 7 d 75 186.207 1.35 2.00\n\
86	Osmium Os 6 8 d 76 190.230 1.37 2.00\n\
87	Iridium Ir 6 9 d 77 192.217 1.32 2.00\n\
88	Platinum Pt 6 10 d 78 195.078 1.50 1.72\n\
89	Gold Au 6 11 d 79 196.967 1.50 1.66\n\
90	Mercury Hg 6 12 d 80 200.590 1.70 1.55\n\
91	Thallium Tl 6 13 p 81 204.383 1.55 1.96\n\
92	Lead Pb 6 14 p 82 207.200 1.54 2.02\n\
93	Bismuth Bi 6 15 p 83 208.980 1.54 2.00\n\
94	Polonium Po 6 16 p 84 210 1.68 2.00\n\
95	Astatine At 6 17 p 85 210 1.21 2.00\n\
96	Radon Rn 6 18 p 86 222 1.50 2.00\n\
97	Cerium Ce 6Lan 19 f 58 140.116 1.83 2.00\n\
98	Dysprosium Dy 6Lan 19 f 66 162.500 1.75 2.00\n\
99	Erbium Er 6Lan 19 f 68 167.260 1.73 2.00\n\
100	Europium Eu 6Lan 19 f 63 151.964 1.99 2.00\n\
101	Gadolinium Gd 6Lan 19 f 64 157.250 1.79 2.00\n\
102	Holmium Ho 6Lan 19 f 67 164.930 1.74 2.00\n\
103	Lanthanum La 6Lan 19 f 57 138.906 1.87 2.00\n\
104	Neodymium Nd 6Lan 19 f 60 144.240 1.81 2.00\n\
105	Promethium Pm 6Lan 19 f 61 145 1.80 2.00\n\
106	Praseodymium Pr 6Lan 19 f 59 140.908 1.82 2.00\n\
107	Samarium Sm 6Lan 19 f 62 150.360 1.80 2.00\n\
108	Terbium Tb 6Lan 19 f 65 158.925 1.76 2.00\n\
109	Thulium Tm 6Lan 19 f 69 168.934 1.72 2.00\n\
110	Ytterbium Yb 6Lan 19 f 70 173.040 1.94 2.00\n\
111	Francium Fr 7 1 s 87 223 1.50 2.00\n\
112	Radium Ra 7 2 s 88 226 1.90 2.00\n\
113	Lawrencium Lr 7 3 d 103 262 1.50 2.00\n\
114	Rutherfordium Rf 7 4 d 104 261 1.50 2.00\n\
115	Dubnium Db 7 5 d 105 262 1.50 2.00\n\
116	Seaborgium Sg 7 6 d 106 266 1.50 2.00\n\
117	Bohrium Bh 7 7 d 107 264 1.50 2.00\n\
118	Hassium Hs 7 8 d 108 269 1.50 2.00\n\
119	Meitnerium Mt 7 9 d 109 268 1.50 2.00\n\
120	Darmstadtium Ds 7 10 d 110 271 1.50 2.00\n\
121	Actinium Ac 7Act 20 f 89 227 1.88 2.00\n\
122	Americium Am 7Act 20 f 95 243 1.51 2.00\n\
123	Berkelium Bk 7Act 20 f 97 247 1.54 2.00\n\
124	Californium Cf 7Act 20 f 98 251 1.83 2.00\n\
125	Curium Cm 7Act 20 f 96 247 0.99 2.00\n\
126	Einsteinium Es 7Act 20 f 99 252 1.50 2.00\n\
127	Fermium Fm 7Act 20 f 100 257 1.50 2.00\n\
128	Mendelevium Md 7Act 20 f 101 258 1.50 2.00\n\
129	Nobelium No 7Act 20 f 102 259 1.50 2.00\n\
130	Neptunium Np 7Act 20 f 93 237 1.55 2.00\n\
131	Protactinium Pa 7Act 20 f 91 231.036 1.61 2.00\n\
132	Plutonium Pu 7Act 20 f 94 244 1.53 2.00\n\
133	Thorium Th 7Act 20 f 90 232.038 1.79 2.00\n\
134	Uranium U 7Act 20 f 92 238.029 1.58 1.86\n\
135	";
136
137	const char *HbonddistanceDB =\
138	"#atomic number bond distances for single, double and triple bond (-1 no bond)\n\
139	1 0.74 -1 -1\n\
140	2 0.77429209 -1 -1\n\
141	5 1.23 1.19 1.18\n\
142	6 1.09 1.076 1.06\n\
143	7 1.04 1.02 1.01\n\
144	8 0.96 0.957 -1\n\
145	14 1.48 1.48 1.48\n\
146	15 1.42 -1 -1\n\
147	16 1.35 -1 -1\n\
148	17 1.29 -1 -1\n\
149	20 1.09 1.09 -1\n\
150	34 1.47 -1 -1\n\
151	35 1.44 -1 -1\n\
152	";
153
154	const char *HbondangleDB =\
155	"# atomicnumber angles for single, double and triple bond (-1 no angle)\n\
156	1 180 -1 -1\n\
157	5 180 131.0 109.2\n\
158	6 180 120 109.47\n\
159	7 180 110 106.67\n\
160	8 180 104.5 -1\n\
161	14 180 120 109.47\n\
162	15 180 -1 -1\n\
163	16 180 -1 -1\n\
164	17 180 -1 -1\n\
165	20 180 120 109.47\n\
166	34 180 -1 -1\n\
167	35 180 -1 -1\n\
168	";
169
170	const char *orbitalsDB =\
171	"# atomicnumber numberoforbitals\n\
172	1 1\n\
173	2 0\n\
174	3 1\n\
175	4 2\n\
176	5 3\n\
177	6 4\n\
178	7 3\n\
179	8 2\n\
180	9 1\n\
181	10 0\n\
182	11 1\n\
183	12 2\n\
184	13 3\n\
185	14 4\n\
186	15 3\n\
187	16 2\n\
188	17 1\n\
189	18 0\n\
190	19 1\n\
191	20 4\n\
192	21 3\n\
193	22 4\n\
194	23 5\n\
195	24 6\n\
196	25 4\n\
197	26 3\n\
198	27 3\n\
199	28 2\n\
200	29 2\n\
201	30 2\n\
202	31 3\n\
203	32 4\n\
204	33 3\n\
205	34 2\n\
206	35 1\n\
207	36 0\n\
208	37 1\n\
209	38 2\n\
210	39 3\n\
211	40 4\n\
212	41 5\n\
213	42 6\n\
214	43 6\n\
215	44 8\n\
216	45 4\n\
217	46 4\n\
218	47 1\n\
219	48 2\n\
220	49 3\n\
221	50 4\n\
222	51 3\n\
223	52 2\n\
224	53 1\n\
225	54 0\n\
226	55 1\n\
227	56 2\n\
228	57 3\n\
229	58 4\n\
230	59 3\n\
231	60 4\n\
232	61 3\n\
233	62 3\n\
234	63 3\n\
235	64 3\n\
236	65 4\n\
237	66 3\n\
238	67 3\n\
239	68 3\n\
240	69 3 \n\
241	70 3\n\
242	71 3\n\
243	72 4\n\
244	73 5\n\
245	74 6\n\
246	75 7\n\
247	76 8\n\
248	77 6\n\
249	78 6\n\
250	79 3\n\
251	80 2\n\
252	81 3\n\
253	82 4\n\
254	83 3\n\
255	84 4\n\
256	86 0\n\
257	88 2\n\
258	89 3\n\
259	90 4\n\
260	91 5\n\
261	92 6\n\
262	";
263
264	const char *valenceDB =\
265	"#atomicnumber numberofvalenceorbitals\n\
266	1 0.10000000000000E+01\n\
267	2 0.20000000000000E+01\n\
268	3 0.10000000000000E+01\n\
269	4 0.20000000000000E+01\n\
270	5 0.30000000000000E+01\n\
271	6 0.40000000000000E+01\n\
272	7 0.50000000000000E+01\n\
273	8 0.60000000000000E+01\n\
274	9 0.70000000000000E+01\n\
275	10 0.80000000000000E+01\n\
276	11 0.10000000000000E+01\n\
277	12 0.40000000000000E+01\n\
278	13 .3000000000000000E+01\n\
279	14 0.40000000000000E+01\n\
280	15 0.50000000000000E+01\n\
281	16 0.60000000000000E+01\n\
282	17 0.70000000000000E+01\n\
283	18 0.80000000000000E+01\n\
284	19 0.30000000000000E+01\n\
285	20 0.40000000000000E+01\n\
286	21 0.30000000000000E+01\n\
287	22 0.40000000000000E+01\n\
288	23 0.50000000000000E+01\n\
289	24 0.60000000000000E+01\n\
290	25 0.70000000000000E+01\n\
291	26 0.80000000000000E+01\n\
292	27 0.90000000000000E+01\n\
293	28 0.10000000000000E+02\n\
294	29 0.11000000000000E+02\n\
295	30 0.12000000000000E+02\n\
296	31 3.00000000000000000\n\
297	32 0.40000000000000E+01\n\
298	33 5.00000000000000000\n\
299	34 0.60000000000000E+01\n\
300	35 0.70000000000000E+01\n\
301	36 0.80000000000000E+01\n\
302	37 0.10000000000000E+01\n\
303	38 0.20000000000000E+01\n\
304	39 0.30000000000000E+01\n\
305	40 0.40000000000000E+01\n\
306	41 0.50000000000000E+01\n\
307	42 0.60000000000000E+01\n\
308	43 0.70000000000000E+01\n\
309	44 0.80000000000000E+01\n\
310	45 0.90000000000000E+01\n\
311	46 0.10000000000000E+02\n\
312	47 0.11000000000000E+02\n\
313	48 0.12000000000000E+02\n\
314	49 0.30000000000000E+01\n\
315	50 0.40000000000000E+01\n\
316	51 0.50000000000000E+01\n\
317	52 0.60000000000000E+01\n\
318	53 0.70000000000000E+01\n\
319	54 0.80000000000000E+01\n\
320	55 0.10000000000000E+01\n\
321	56 0.20000000000000E+01\n\
322	72 0.40000000000000E+01\n\
323	73 0.50000000000000E+01\n\
324	74 0.60000000000000E+01\n\
325	75 0.70000000000000E+01\n\
326	76 0.80000000000000E+01\n\
327	77 0.90000000000000E+01\n\
328	78 0.10000000000000E+02\n\
329	79 0.11000000000000E+02\n\
330	80 0.12000000000000E+02\n\
331	";

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