Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2024 CP2K developers group <https://cp2k.org> !
4 : ! !
5 : ! SPDX-License-Identifier: GPL-2.0-or-later !
6 : !--------------------------------------------------------------------------------------------------!
7 :
8 : ! **************************************************************************************************
9 : !> \brief Periodic Table related data definitions
10 : !> \par Literature
11 : !> M. E. Wieser and M. Berglund,
12 : !> Atomic weights of the elements 2007 (IUPAC Technical Report),
13 : !> Pure Appl. Chem. 81, 2131-2156 (2009)
14 : !> [1] A. Bondi, "Van der Waals Volumes and Radii", J. Phys. Chem. 68(3); 441–451 (1964);
15 : !> doi:10.1021/j100785a001
16 : !> [2] R. Scott Rowland, R. Taylor, "Intermolecular Nonbonded Contact Distances in Organic
17 : !> Crystal Structures: Comparison with Distances Expected from van der Waals Radii",
18 : !> J. Phys. Chem. 100(18), 7384–7391 (1996); doi:10.1021/jp953141
19 : !> [3] M. Mantina, A. C. Chamberlin, R. Valero, C. J. Cramer, D. G. Truhlar, "Consistent
20 : !> van der Waals Radii for the Whole Main Group", J. Phys. Chem. A 113(19), 5806–5812
21 : !> (2009); doi:10.1021/jp8111556
22 : !> \par History
23 : !> 27.05.2010 Update of the atomic weights
24 : !> 20.10.2009 Use vdW radii from the Cambridge Structural Database
25 : !> 27.02.2021 Metallic radii added and vdW radii updated (MK)
26 : !> \author JGH, MK
27 : ! **************************************************************************************************
28 : MODULE periodic_table
29 :
30 : USE kinds, ONLY: dp
31 : USE string_utilities, ONLY: uppercase
32 : #include "../base/base_uses.f90"
33 :
34 : IMPLICIT NONE
35 :
36 : PRIVATE
37 :
38 : PUBLIC :: init_periodic_table, ptable, nelem, &
39 : get_ptable_info
40 :
41 : TYPE atom
42 : CHARACTER(LEN=2) :: symbol = ""
43 : CHARACTER(LEN=14) :: name = ""
44 : INTEGER :: number = -1
45 : ! Standard atomic weight, i.e. the relative atomic mass
46 : ! of an element derived by averaging the relative
47 : ! atomic masses of the (natural) isotopes of that
48 : ! element or the relative (possibly estimated)
49 : ! longest half-life period in formula units
50 : REAL(KIND=dp) :: amass = 0.0_dp
51 : REAL(KIND=dp) :: covalent_radius = 0.0_dp ! in Angstroms
52 : REAL(KIND=dp) :: metallic_radius = 0.0_dp ! in Angstroms
53 : REAL(KIND=dp) :: vdw_radius = 0.0_dp ! in Angstroms
54 : INTEGER :: e_conv(0:3) = -1
55 : REAL(KIND=dp) :: heat_of_formation = 0.0_dp ! in kcal/mol
56 : REAL(KIND=dp) :: eht_param(0:3) = 0.0_dp ! in eV
57 : REAL(KIND=dp) :: gyrom_ratio = 0.0_dp ! in MHz/Tesla
58 : INTEGER :: gyrom_ratio_isotope = -1 ! isotope number corresponding to gyrom_ratio
59 : END TYPE atom
60 :
61 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'periodic_table'
62 : REAL(KIND=dp), PARAMETER :: z = 0.0_dp
63 : INTEGER, PARAMETER :: nelem = 118
64 :
65 : TYPE(atom) :: ptable(0:nelem) = atom()
66 :
67 : CONTAINS
68 :
69 : ! **************************************************************************************************
70 : !> \brief Pass information about the kind given the element symbol
71 : !> \param symbol ...
72 : !> \param number ...
73 : !> \param amass ...
74 : !> \param ielement ...
75 : !> \param covalent_radius ...
76 : !> \param metallic_radius ...
77 : !> \param vdw_radius ...
78 : !> \param found ...
79 : !> \par History
80 : !> none
81 : !> \author MI
82 : ! **************************************************************************************************
83 738377 : SUBROUTINE get_ptable_info(symbol, number, amass, ielement, covalent_radius, &
84 : metallic_radius, vdw_radius, found)
85 :
86 : CHARACTER(LEN=2), INTENT(IN) :: symbol
87 : INTEGER, INTENT(OUT), OPTIONAL :: number
88 : REAL(KIND=dp), INTENT(OUT), OPTIONAL :: amass
89 : INTEGER, INTENT(OUT), OPTIONAL :: ielement
90 : REAL(KIND=dp), INTENT(OUT), OPTIONAL :: covalent_radius, metallic_radius, &
91 : vdw_radius
92 : LOGICAL, OPTIONAL :: found
93 :
94 : CHARACTER(LEN=2) :: symb_ielem, symbol_in
95 : INTEGER :: ielem, ielem_found
96 :
97 738377 : ielem_found = -1
98 738377 : symbol_in = symbol
99 738377 : CALL uppercase(symbol_in)
100 7454551 : DO ielem = 0, nelem
101 7454457 : symb_ielem = ptable(ielem)%symbol
102 7454457 : CALL uppercase(symb_ielem)
103 7454551 : IF (symbol_in == symb_ielem) THEN
104 : ielem_found = ielem
105 : EXIT
106 : END IF
107 : END DO
108 :
109 : ! If requested give back the value and avoid failing
110 738377 : IF (PRESENT(found)) THEN
111 29367 : found = (ielem_found >= 0)
112 : ELSE
113 709010 : IF (ielem_found < 0) THEN
114 0 : CPABORT("Unknown element symbol <"//TRIM(symbol)//"> found.")
115 : END IF
116 : END IF
117 :
118 : ! If the element has been identified provide the requested information
119 738377 : IF (ielem_found >= 0) THEN
120 738283 : IF (PRESENT(ielement)) ielement = ielem_found
121 738283 : IF (PRESENT(number)) number = ptable(ielem_found)%number
122 738283 : IF (PRESENT(amass)) amass = ptable(ielem_found)%amass
123 738283 : IF (PRESENT(covalent_radius)) covalent_radius = ptable(ielem_found)%covalent_radius
124 738283 : IF (PRESENT(metallic_radius)) metallic_radius = ptable(ielem_found)%metallic_radius
125 738283 : IF (PRESENT(vdw_radius)) vdw_radius = ptable(ielem_found)%vdw_radius
126 : END IF
127 :
128 738377 : END SUBROUTINE get_ptable_info
129 :
130 : ! **************************************************************************************************
131 : !> \brief Initialization of Periodic Table related data
132 : !> \par History
133 : !> 27.05.2010 Update of the atomic weights
134 : !> \author JGH, MK
135 : ! **************************************************************************************************
136 8392 : SUBROUTINE init_periodic_table()
137 :
138 : ! Dummy
139 8392 : ptable(0)%symbol = 'X '
140 8392 : ptable(0)%name = 'Dummy'
141 8392 : ptable(0)%number = 0
142 8392 : ptable(0)%amass = z
143 8392 : ptable(0)%covalent_radius = z
144 8392 : ptable(0)%metallic_radius = z
145 8392 : ptable(0)%vdw_radius = z
146 41960 : ptable(0)%e_conv(0:3) = (/0, 0, 0, 0/)
147 41960 : ptable(0)%eht_param(0:3) = (/z, z, z, z/)
148 :
149 : ! Hydrogen
150 8392 : ptable(1)%symbol = 'H '
151 8392 : ptable(1)%name = 'Hydrogen'
152 8392 : ptable(1)%number = 1
153 8392 : ptable(1)%amass = 1.00794_dp
154 8392 : ptable(1)%covalent_radius = 0.32_dp
155 8392 : ptable(1)%metallic_radius = z
156 8392 : ptable(1)%vdw_radius = 1.09_dp ! [2]
157 41960 : ptable(1)%e_conv(0:3) = (/1, 0, 0, 0/)
158 41960 : ptable(1)%eht_param(0:3) = (/-13.60_dp, z, z, z/)
159 :
160 : ! Helium
161 8392 : ptable(2)%symbol = 'He'
162 8392 : ptable(2)%name = 'Helium'
163 8392 : ptable(2)%number = 2
164 8392 : ptable(2)%amass = 4.002602_dp
165 8392 : ptable(2)%covalent_radius = 0.93_dp
166 8392 : ptable(2)%metallic_radius = z
167 8392 : ptable(2)%vdw_radius = 1.40_dp ! [1]
168 41960 : ptable(2)%e_conv(0:3) = (/2, 0, 0, 0/)
169 41960 : ptable(2)%eht_param(0:3) = (/-23.40_dp, z, z, z/)
170 :
171 : ! Lithium
172 8392 : ptable(3)%symbol = 'Li'
173 8392 : ptable(3)%name = 'Lithium'
174 8392 : ptable(3)%number = 3
175 8392 : ptable(3)%amass = 6.941_dp
176 8392 : ptable(3)%covalent_radius = 1.23_dp
177 8392 : ptable(3)%metallic_radius = 1.52_dp
178 8392 : ptable(3)%vdw_radius = 1.82_dp ! [1]
179 41960 : ptable(3)%e_conv(0:3) = (/3, 0, 0, 0/)
180 41960 : ptable(3)%eht_param(0:3) = (/-5.40_dp, -3.50_dp, z, z/)
181 :
182 : ! Beryllium
183 8392 : ptable(4)%symbol = 'Be'
184 8392 : ptable(4)%name = 'Beryllium'
185 8392 : ptable(4)%number = 4
186 8392 : ptable(4)%amass = 9.012182_dp
187 8392 : ptable(4)%covalent_radius = 0.90_dp
188 8392 : ptable(4)%metallic_radius = 1.12_dp
189 8392 : ptable(4)%vdw_radius = 1.53_dp ! [3]
190 41960 : ptable(4)%e_conv(0:3) = (/4, 0, 0, 0/)
191 41960 : ptable(4)%eht_param(0:3) = (/-10.00_dp, -6.00_dp, z, z/)
192 :
193 : ! Boron
194 8392 : ptable(5)%symbol = 'B '
195 8392 : ptable(5)%name = 'Boron'
196 8392 : ptable(5)%number = 5
197 8392 : ptable(5)%amass = 10.811_dp
198 8392 : ptable(5)%covalent_radius = 0.82_dp
199 8392 : ptable(5)%metallic_radius = z
200 8392 : ptable(5)%vdw_radius = 1.92_dp ! [3]
201 41960 : ptable(5)%e_conv(0:3) = (/4, 1, 0, 0/)
202 41960 : ptable(5)%eht_param(0:3) = (/-15.20_dp, -8.50_dp, z, z/)
203 :
204 : ! Carbon
205 8392 : ptable(6)%symbol = 'C '
206 8392 : ptable(6)%name = 'Carbon'
207 8392 : ptable(6)%number = 6
208 8392 : ptable(6)%amass = 12.0107_dp
209 8392 : ptable(6)%covalent_radius = 0.77_dp
210 8392 : ptable(6)%metallic_radius = z
211 8392 : ptable(6)%vdw_radius = 1.70_dp ! [1]
212 41960 : ptable(6)%e_conv(0:3) = (/4, 2, 0, 0/)
213 41960 : ptable(6)%eht_param(0:3) = (/-21.40_dp, -11.40_dp, z, z/)
214 :
215 : ! Nitrogen
216 8392 : ptable(7)%symbol = 'N '
217 8392 : ptable(7)%name = 'Nitrogen'
218 8392 : ptable(7)%number = 7
219 8392 : ptable(7)%amass = 14.0067_dp
220 8392 : ptable(7)%covalent_radius = 0.75_dp
221 8392 : ptable(7)%metallic_radius = z
222 8392 : ptable(7)%vdw_radius = 1.55_dp ! [1]
223 41960 : ptable(7)%e_conv(0:3) = (/4, 3, 0, 0/)
224 41960 : ptable(7)%eht_param(0:3) = (/-26.00_dp, -13.40_dp, z, z/)
225 :
226 : ! Oxygen
227 8392 : ptable(8)%symbol = 'O '
228 8392 : ptable(8)%name = 'Oxygen'
229 8392 : ptable(8)%number = 8
230 8392 : ptable(8)%amass = 15.9994_dp
231 8392 : ptable(8)%covalent_radius = 0.73_dp
232 8392 : ptable(8)%metallic_radius = z
233 8392 : ptable(8)%vdw_radius = 1.52_dp ! [1]
234 41960 : ptable(8)%e_conv(0:3) = (/4, 4, 0, 0/)
235 41960 : ptable(8)%eht_param(0:3) = (/-32.30_dp, -14.80_dp, z, z/)
236 :
237 : ! Fluorine
238 8392 : ptable(9)%symbol = 'F '
239 8392 : ptable(9)%name = 'Fluorine'
240 8392 : ptable(9)%number = 9
241 8392 : ptable(9)%amass = 18.9984032_dp
242 8392 : ptable(9)%covalent_radius = 0.72_dp
243 8392 : ptable(9)%metallic_radius = z
244 8392 : ptable(9)%vdw_radius = 1.47_dp ! [1]
245 41960 : ptable(9)%e_conv(0:3) = (/4, 5, 0, 0/)
246 41960 : ptable(9)%eht_param(0:3) = (/-40.00_dp, -18.10_dp, z, z/)
247 :
248 : ! Neon
249 8392 : ptable(10)%symbol = 'Ne'
250 8392 : ptable(10)%name = 'Neon'
251 8392 : ptable(10)%number = 10
252 8392 : ptable(10)%amass = 20.1797_dp
253 8392 : ptable(10)%covalent_radius = 0.71_dp
254 8392 : ptable(10)%metallic_radius = z
255 8392 : ptable(10)%vdw_radius = 1.54_dp ! [1]
256 41960 : ptable(10)%e_conv(0:3) = (/4, 6, 0, 0/)
257 41960 : ptable(10)%eht_param(0:3) = (/-43.20_dp, -20.00_dp, z, z/)
258 :
259 : ! Sodium
260 8392 : ptable(11)%symbol = 'Na'
261 8392 : ptable(11)%name = 'Sodium'
262 8392 : ptable(11)%number = 11
263 8392 : ptable(11)%amass = 22.98976928_dp
264 8392 : ptable(11)%covalent_radius = 1.54_dp
265 8392 : ptable(11)%metallic_radius = 1.86_dp
266 8392 : ptable(11)%vdw_radius = 2.27_dp ! [1]
267 41960 : ptable(11)%e_conv(0:3) = (/5, 6, 0, 0/)
268 41960 : ptable(11)%eht_param(0:3) = (/-5.10_dp, -3.00_dp, z, z/)
269 :
270 : ! Magnesium
271 8392 : ptable(12)%symbol = 'Mg'
272 8392 : ptable(12)%name = 'Magnesium'
273 8392 : ptable(12)%number = 12
274 8392 : ptable(12)%amass = 24.305_dp
275 8392 : ptable(12)%covalent_radius = 1.36_dp
276 8392 : ptable(12)%metallic_radius = 1.60_dp
277 8392 : ptable(12)%vdw_radius = 1.73_dp ! [1]
278 41960 : ptable(12)%e_conv(0:3) = (/6, 6, 0, 0/)
279 41960 : ptable(12)%eht_param(0:3) = (/-9.00_dp, -4.50_dp, z, z/)
280 :
281 : ! Aluminium
282 8392 : ptable(13)%symbol = 'Al'
283 8392 : ptable(13)%name = 'Aluminium'
284 8392 : ptable(13)%number = 13
285 8392 : ptable(13)%amass = 26.9815386_dp
286 8392 : ptable(13)%covalent_radius = 1.18_dp
287 8392 : ptable(13)%metallic_radius = 1.43_dp
288 8392 : ptable(13)%vdw_radius = 1.84_dp ! [3]
289 41960 : ptable(13)%e_conv(0:3) = (/6, 7, 0, 0/)
290 41960 : ptable(13)%eht_param(0:3) = (/-12.30_dp, -6.50_dp, z, z/)
291 :
292 : ! Silicon
293 8392 : ptable(14)%symbol = 'Si'
294 8392 : ptable(14)%name = 'Silicon'
295 8392 : ptable(14)%number = 14
296 8392 : ptable(14)%amass = 28.0855_dp
297 8392 : ptable(14)%covalent_radius = 1.11_dp
298 8392 : ptable(14)%metallic_radius = z
299 8392 : ptable(14)%vdw_radius = 2.10_dp ! [1]
300 41960 : ptable(14)%e_conv(0:3) = (/6, 8, 0, 0/)
301 41960 : ptable(14)%eht_param(0:3) = (/-17.30_dp, -9.20_dp, z, z/)
302 :
303 : ! Phosphorus
304 8392 : ptable(15)%symbol = 'P '
305 8392 : ptable(15)%name = 'Phosphorus'
306 8392 : ptable(15)%number = 15
307 8392 : ptable(15)%amass = 30.973762_dp
308 8392 : ptable(15)%covalent_radius = 1.06_dp
309 8392 : ptable(15)%metallic_radius = z
310 8392 : ptable(15)%vdw_radius = 1.80_dp ! [1]
311 41960 : ptable(15)%e_conv(0:3) = (/6, 9, 0, 0/)
312 41960 : ptable(15)%eht_param(0:3) = (/-18.60_dp, -14.00_dp, z, z/)
313 :
314 : ! Sulfur
315 8392 : ptable(16)%symbol = 'S '
316 8392 : ptable(16)%name = 'Sulfur'
317 8392 : ptable(16)%number = 16
318 8392 : ptable(16)%amass = 32.065_dp
319 8392 : ptable(16)%covalent_radius = 1.02_dp
320 8392 : ptable(16)%metallic_radius = z
321 8392 : ptable(16)%vdw_radius = 1.80_dp ! [1]
322 41960 : ptable(16)%e_conv(0:3) = (/6, 10, 0, 0/)
323 41960 : ptable(16)%eht_param(0:3) = (/-20.00_dp, -11.00_dp, z, z/)
324 :
325 : ! Chlorine
326 8392 : ptable(17)%symbol = 'Cl'
327 8392 : ptable(17)%name = 'Chlorine'
328 8392 : ptable(17)%number = 17
329 8392 : ptable(17)%amass = 35.453_dp
330 8392 : ptable(17)%covalent_radius = 0.99_dp
331 8392 : ptable(17)%metallic_radius = z
332 8392 : ptable(17)%vdw_radius = 1.75_dp ! [1]
333 41960 : ptable(17)%e_conv(0:3) = (/6, 11, 0, 0/)
334 41960 : ptable(17)%eht_param(0:3) = (/-26.30_dp, -14.20_dp, z, z/)
335 :
336 : ! Argon
337 8392 : ptable(18)%symbol = 'Ar'
338 8392 : ptable(18)%name = 'Argon'
339 8392 : ptable(18)%number = 18
340 8392 : ptable(18)%amass = 39.948_dp
341 8392 : ptable(18)%covalent_radius = 0.98_dp
342 8392 : ptable(18)%metallic_radius = z
343 8392 : ptable(18)%vdw_radius = 1.88_dp ! [1]
344 41960 : ptable(18)%e_conv(0:3) = (/6, 12, 0, 0/)
345 41960 : ptable(18)%eht_param(0:3) = (/z, z, z, z/)
346 :
347 : ! Potassium
348 8392 : ptable(19)%symbol = 'K '
349 8392 : ptable(19)%name = 'Potassium'
350 8392 : ptable(19)%number = 19
351 8392 : ptable(19)%amass = 39.0983_dp
352 8392 : ptable(19)%covalent_radius = 2.03_dp
353 8392 : ptable(19)%metallic_radius = 2.27_dp
354 8392 : ptable(19)%vdw_radius = 2.75_dp ! [1]
355 41960 : ptable(19)%e_conv(0:3) = (/7, 12, 0, 0/)
356 41960 : ptable(19)%eht_param(0:3) = (/-4.34_dp, -2.73_dp, z, z/)
357 :
358 : ! Calcium
359 8392 : ptable(20)%symbol = 'Ca'
360 8392 : ptable(20)%name = 'Calcium'
361 8392 : ptable(20)%number = 20
362 8392 : ptable(20)%amass = 40.078_dp
363 8392 : ptable(20)%covalent_radius = 1.74_dp
364 8392 : ptable(20)%metallic_radius = 1.97_dp
365 8392 : ptable(20)%vdw_radius = 2.31_dp ! [3]
366 41960 : ptable(20)%e_conv(0:3) = (/8, 12, 0, 0/)
367 41960 : ptable(20)%eht_param(0:3) = (/-7.00_dp, -4.00_dp, z, z/)
368 :
369 : ! Scandium
370 8392 : ptable(21)%symbol = 'Sc'
371 8392 : ptable(21)%name = 'Scandium'
372 8392 : ptable(21)%number = 21
373 8392 : ptable(21)%amass = 44.955912_dp
374 8392 : ptable(21)%covalent_radius = 1.44_dp
375 8392 : ptable(21)%metallic_radius = 1.62_dp
376 8392 : ptable(21)%vdw_radius = 2.11_dp ! [3]
377 41960 : ptable(21)%e_conv(0:3) = (/8, 12, 1, 0/)
378 41960 : ptable(21)%eht_param(0:3) = (/-8.87_dp, -2.75_dp, -8.51_dp, z/)
379 :
380 : ! Titanium
381 8392 : ptable(22)%symbol = 'Ti'
382 8392 : ptable(22)%name = 'Titanium'
383 8392 : ptable(22)%number = 22
384 8392 : ptable(22)%amass = 47.867_dp
385 8392 : ptable(22)%covalent_radius = 1.32_dp
386 8392 : ptable(22)%metallic_radius = 1.47_dp
387 8392 : ptable(22)%vdw_radius = scale2vdw(ptable(22)%metallic_radius)
388 41960 : ptable(22)%e_conv(0:3) = (/8, 12, 2, 0/)
389 41960 : ptable(22)%eht_param(0:3) = (/-8.97_dp, -5.44_dp, -10.81_dp, z/)
390 :
391 : ! Vanadium
392 8392 : ptable(23)%symbol = 'V '
393 8392 : ptable(23)%name = 'Vanadium'
394 8392 : ptable(23)%number = 23
395 8392 : ptable(23)%amass = 50.9415_dp
396 8392 : ptable(23)%covalent_radius = 1.22_dp
397 8392 : ptable(23)%metallic_radius = 1.34_dp
398 8392 : ptable(23)%vdw_radius = scale2vdw(ptable(23)%metallic_radius)
399 41960 : ptable(23)%e_conv(0:3) = (/8, 12, 3, 0/)
400 41960 : ptable(23)%eht_param(0:3) = (/-8.81_dp, -5.52_dp, -11.00_dp, z/)
401 :
402 : ! Chromium
403 8392 : ptable(24)%symbol = 'Cr'
404 8392 : ptable(24)%name = 'Chromium'
405 8392 : ptable(24)%number = 24
406 8392 : ptable(24)%amass = 51.9961_dp
407 8392 : ptable(24)%covalent_radius = 1.18_dp
408 8392 : ptable(24)%metallic_radius = 1.28_dp
409 8392 : ptable(24)%vdw_radius = scale2vdw(ptable(24)%metallic_radius)
410 41960 : ptable(24)%e_conv(0:3) = (/7, 12, 5, 0/)
411 41960 : ptable(24)%eht_param(0:3) = (/-8.66_dp, -5.24_dp, -11.22_dp, z/)
412 :
413 : ! Manganese
414 8392 : ptable(25)%symbol = 'Mn'
415 8392 : ptable(25)%name = 'Manganese'
416 8392 : ptable(25)%number = 25
417 8392 : ptable(25)%amass = 54.938045_dp
418 8392 : ptable(25)%covalent_radius = 1.17_dp
419 8392 : ptable(25)%metallic_radius = 1.27_dp
420 8392 : ptable(25)%vdw_radius = scale2vdw(ptable(25)%metallic_radius)
421 41960 : ptable(25)%e_conv(0:3) = (/8, 12, 5, 0/)
422 41960 : ptable(25)%eht_param(0:3) = (/-9.75_dp, -5.89_dp, -11.67_dp, z/)
423 :
424 : ! Iron
425 8392 : ptable(26)%symbol = 'Fe'
426 8392 : ptable(26)%name = 'Iron'
427 8392 : ptable(26)%number = 26
428 8392 : ptable(26)%amass = 55.845_dp
429 8392 : ptable(26)%covalent_radius = 1.17_dp
430 8392 : ptable(26)%metallic_radius = 1.26_dp
431 8392 : ptable(26)%vdw_radius = scale2vdw(ptable(26)%metallic_radius)
432 41960 : ptable(26)%e_conv(0:3) = (/8, 12, 6, 0/)
433 41960 : ptable(26)%eht_param(0:3) = (/-9.10_dp, -5.32_dp, -12.60_dp, z/)
434 :
435 : ! Cobalt
436 8392 : ptable(27)%symbol = 'Co'
437 8392 : ptable(27)%name = 'Cobalt'
438 8392 : ptable(27)%number = 27
439 8392 : ptable(27)%amass = 58.933195_dp
440 8392 : ptable(27)%covalent_radius = 1.16_dp
441 8392 : ptable(27)%metallic_radius = 1.25_dp
442 8392 : ptable(27)%vdw_radius = scale2vdw(ptable(27)%metallic_radius)
443 41960 : ptable(27)%e_conv(0:3) = (/8, 12, 7, 0/)
444 41960 : ptable(27)%eht_param(0:3) = (/-9.21_dp, -5.29_dp, -13.18_dp, z/)
445 :
446 : ! Nickel
447 8392 : ptable(28)%symbol = 'Ni'
448 8392 : ptable(28)%name = 'Nickel'
449 8392 : ptable(28)%number = 28
450 8392 : ptable(28)%amass = 58.6934_dp
451 8392 : ptable(28)%covalent_radius = 1.15_dp
452 8392 : ptable(28)%metallic_radius = 1.24_dp
453 8392 : ptable(28)%vdw_radius = 1.63_dp ! [1]
454 41960 : ptable(28)%e_conv(0:3) = (/8, 12, 8, 0/)
455 41960 : ptable(28)%eht_param(0:3) = (/-9.17_dp, -5.15_dp, -13.49_dp, z/)
456 :
457 : ! Copper
458 8392 : ptable(29)%symbol = 'Cu'
459 8392 : ptable(29)%name = 'Copper'
460 8392 : ptable(29)%number = 29
461 8392 : ptable(29)%amass = 63.546_dp
462 8392 : ptable(29)%covalent_radius = 1.17_dp
463 8392 : ptable(29)%metallic_radius = 1.28_dp
464 8392 : ptable(29)%vdw_radius = 1.40_dp ! [1]
465 41960 : ptable(29)%e_conv(0:3) = (/7, 12, 10, 0/)
466 41960 : ptable(29)%eht_param(0:3) = (/-11.40_dp, -6.06_dp, -14.00_dp, z/)
467 :
468 : ! Zinc
469 8392 : ptable(30)%symbol = 'Zn'
470 8392 : ptable(30)%name = 'Zinc'
471 8392 : ptable(30)%number = 30
472 8392 : ptable(30)%amass = 65.38_dp
473 8392 : ptable(30)%covalent_radius = 1.25_dp
474 8392 : ptable(30)%metallic_radius = 1.34_dp
475 8392 : ptable(30)%vdw_radius = 1.39_dp ! [1]
476 41960 : ptable(30)%e_conv(0:3) = (/8, 12, 10, 0/)
477 41960 : ptable(30)%eht_param(0:3) = (/-12.41_dp, -6.53_dp, z, z/)
478 :
479 : ! Gallium
480 8392 : ptable(31)%symbol = 'Ga'
481 8392 : ptable(31)%name = 'Gallium'
482 8392 : ptable(31)%number = 31
483 8392 : ptable(31)%amass = 69.723_dp
484 8392 : ptable(31)%covalent_radius = 1.26_dp
485 8392 : ptable(31)%metallic_radius = 1.35_dp
486 8392 : ptable(31)%vdw_radius = 1.87_dp ! [1]
487 41960 : ptable(31)%e_conv(0:3) = (/8, 13, 10, 0/)
488 41960 : ptable(31)%eht_param(0:3) = (/-14.58_dp, -6.75_dp, z, z/)
489 :
490 : ! Germanium
491 8392 : ptable(32)%symbol = 'Ge'
492 8392 : ptable(32)%name = 'Germanium'
493 8392 : ptable(32)%number = 32
494 8392 : ptable(32)%amass = 72.64_dp
495 8392 : ptable(32)%covalent_radius = 1.22_dp
496 8392 : ptable(32)%metallic_radius = z
497 8392 : ptable(32)%vdw_radius = 2.11_dp ! [3]
498 41960 : ptable(32)%e_conv(0:3) = (/8, 14, 10, 0/)
499 41960 : ptable(32)%eht_param(0:3) = (/-16.00_dp, -9.00_dp, z, z/)
500 :
501 : ! Arsenic
502 8392 : ptable(33)%symbol = 'As'
503 8392 : ptable(33)%name = 'Arsenic'
504 8392 : ptable(33)%number = 33
505 8392 : ptable(33)%amass = 74.9216_dp
506 8392 : ptable(33)%covalent_radius = 1.20_dp
507 8392 : ptable(33)%metallic_radius = z
508 8392 : ptable(33)%vdw_radius = 1.85_dp ! [1]
509 41960 : ptable(33)%e_conv(0:3) = (/8, 15, 10, 0/)
510 41960 : ptable(33)%eht_param(0:3) = (/-16.22_dp, -12.16_dp, z, z/)
511 :
512 : ! Selenium
513 8392 : ptable(34)%symbol = 'Se'
514 8392 : ptable(34)%name = 'Selenium'
515 8392 : ptable(34)%number = 34
516 8392 : ptable(34)%amass = 78.96_dp
517 8392 : ptable(34)%covalent_radius = 1.16_dp
518 8392 : ptable(34)%metallic_radius = z
519 8392 : ptable(34)%vdw_radius = 1.90_dp ! [1]
520 41960 : ptable(34)%e_conv(0:3) = (/8, 16, 10, 0/)
521 41960 : ptable(34)%eht_param(0:3) = (/-20.50_dp, -14.40_dp, z, z/)
522 :
523 : ! Bromine
524 8392 : ptable(35)%symbol = 'Br'
525 8392 : ptable(35)%name = 'Bromine'
526 8392 : ptable(35)%number = 35
527 8392 : ptable(35)%amass = 79.904_dp
528 8392 : ptable(35)%covalent_radius = 1.14_dp
529 8392 : ptable(35)%metallic_radius = z
530 8392 : ptable(35)%vdw_radius = 1.85_dp ! [1]
531 41960 : ptable(35)%e_conv(0:3) = (/8, 17, 10, 0/)
532 41960 : ptable(35)%eht_param(0:3) = (/-22.07_dp, -13.10_dp, z, z/)
533 :
534 : ! Krypton
535 8392 : ptable(36)%symbol = 'Kr'
536 8392 : ptable(36)%name = 'Krypton'
537 8392 : ptable(36)%number = 36
538 8392 : ptable(36)%amass = 83.798_dp
539 8392 : ptable(36)%covalent_radius = 1.12_dp
540 8392 : ptable(36)%metallic_radius = z
541 8392 : ptable(36)%vdw_radius = 2.02_dp ! [1]
542 41960 : ptable(36)%e_conv(0:3) = (/8, 18, 10, 0/)
543 41960 : ptable(36)%eht_param(0:3) = (/z, z, z, z/)
544 :
545 : ! Rubidium
546 8392 : ptable(37)%symbol = 'Rb'
547 8392 : ptable(37)%name = 'Rubidium'
548 8392 : ptable(37)%number = 37
549 8392 : ptable(37)%amass = 85.4678_dp
550 8392 : ptable(37)%covalent_radius = 2.16_dp
551 8392 : ptable(37)%metallic_radius = 2.48_dp
552 8392 : ptable(37)%vdw_radius = 3.03_dp ! [3]
553 41960 : ptable(37)%e_conv(0:3) = (/9, 18, 10, 0/)
554 41960 : ptable(37)%eht_param(0:3) = (/-4.18_dp, -2.60_dp, z, z/)
555 :
556 : ! Strontium
557 8392 : ptable(38)%symbol = 'Sr'
558 8392 : ptable(38)%name = 'Strontium'
559 8392 : ptable(38)%number = 38
560 8392 : ptable(38)%amass = 87.62_dp
561 8392 : ptable(38)%covalent_radius = 1.91_dp
562 8392 : ptable(38)%metallic_radius = 2.15_dp
563 8392 : ptable(38)%vdw_radius = 2.49_dp ! [3]
564 41960 : ptable(38)%e_conv(0:3) = (/10, 18, 10, 0/)
565 41960 : ptable(38)%eht_param(0:3) = (/-6.62_dp, -3.92_dp, z, z/)
566 :
567 : ! Yttrium
568 8392 : ptable(39)%symbol = 'Y '
569 8392 : ptable(39)%name = 'Yttrium'
570 8392 : ptable(39)%number = 39
571 8392 : ptable(39)%amass = 88.90585_dp
572 8392 : ptable(39)%covalent_radius = 1.62_dp
573 8392 : ptable(39)%metallic_radius = 1.80_dp
574 8392 : ptable(39)%vdw_radius = scale2vdw(ptable(39)%metallic_radius)
575 41960 : ptable(39)%e_conv(0:3) = (/10, 18, 11, 0/)
576 41960 : ptable(39)%eht_param(0:3) = (/z, z, z, z/)
577 :
578 : ! Zirconium
579 8392 : ptable(40)%symbol = 'Zr'
580 8392 : ptable(40)%name = 'Zirconium'
581 8392 : ptable(40)%number = 40
582 8392 : ptable(40)%amass = 91.224_dp
583 8392 : ptable(40)%covalent_radius = 1.45_dp
584 8392 : ptable(40)%metallic_radius = 1.60_dp
585 8392 : ptable(40)%vdw_radius = scale2vdw(ptable(40)%metallic_radius)
586 41960 : ptable(40)%e_conv(0:3) = (/10, 18, 12, 0/)
587 41960 : ptable(40)%eht_param(0:3) = (/-8.00_dp, -5.40_dp, -10.20_dp, z/)
588 :
589 : ! Niobium
590 8392 : ptable(41)%symbol = 'Nb'
591 8392 : ptable(41)%name = 'Niobium'
592 8392 : ptable(41)%number = 41
593 8392 : ptable(41)%amass = 92.90638_dp
594 8392 : ptable(41)%covalent_radius = 1.34_dp
595 8392 : ptable(41)%metallic_radius = 1.46_dp
596 8392 : ptable(41)%vdw_radius = scale2vdw(ptable(41)%metallic_radius)
597 41960 : ptable(41)%e_conv(0:3) = (/9, 18, 14, 0/)
598 41960 : ptable(41)%eht_param(0:3) = (/-10.10_dp, -6.86_dp, -12.10_dp, z/)
599 :
600 : ! Molybdenum
601 8392 : ptable(42)%symbol = 'Mo'
602 8392 : ptable(42)%name = 'Molybdenum'
603 8392 : ptable(42)%number = 42
604 8392 : ptable(42)%amass = 95.96_dp
605 8392 : ptable(42)%covalent_radius = 1.30_dp
606 8392 : ptable(42)%metallic_radius = 1.39_dp
607 8392 : ptable(42)%vdw_radius = scale2vdw(ptable(42)%metallic_radius)
608 41960 : ptable(42)%e_conv(0:3) = (/9, 18, 15, 0/)
609 41960 : ptable(42)%eht_param(0:3) = (/-8.34_dp, -5.25_dp, -10.50_dp, z/)
610 :
611 : ! Technetium
612 8392 : ptable(43)%symbol = 'Tc'
613 8392 : ptable(43)%name = 'Technetium'
614 8392 : ptable(43)%number = 43
615 8392 : ptable(43)%amass = 97.9072_dp ! (98)
616 8392 : ptable(43)%covalent_radius = 1.27_dp
617 8392 : ptable(43)%metallic_radius = 1.36_dp
618 8392 : ptable(43)%vdw_radius = scale2vdw(ptable(43)%metallic_radius)
619 41960 : ptable(43)%e_conv(0:3) = (/10, 18, 15, 0/)
620 41960 : ptable(43)%eht_param(0:3) = (/-10.07_dp, -5.40_dp, -12.82_dp, z/)
621 :
622 : ! Ruthenium
623 8392 : ptable(44)%symbol = 'Ru'
624 8392 : ptable(44)%name = 'Ruthenium'
625 8392 : ptable(44)%number = 44
626 8392 : ptable(44)%amass = 101.07_dp
627 8392 : ptable(44)%covalent_radius = 1.25_dp
628 8392 : ptable(44)%metallic_radius = 1.34_dp
629 8392 : ptable(44)%vdw_radius = scale2vdw(ptable(44)%metallic_radius)
630 41960 : ptable(44)%e_conv(0:3) = (/9, 18, 17, 0/)
631 41960 : ptable(44)%eht_param(0:3) = (/-10.40_dp, -6.87_dp, -14.90_dp, z/)
632 :
633 : ! Rhodium
634 8392 : ptable(45)%symbol = 'Rh'
635 8392 : ptable(45)%name = 'Rhodium'
636 8392 : ptable(45)%number = 45
637 8392 : ptable(45)%amass = 102.9055_dp
638 8392 : ptable(45)%covalent_radius = 1.25_dp
639 8392 : ptable(45)%metallic_radius = 1.34_dp
640 8392 : ptable(45)%vdw_radius = scale2vdw(ptable(45)%metallic_radius)
641 41960 : ptable(45)%e_conv(0:3) = (/9, 18, 18, 0/)
642 41960 : ptable(45)%eht_param(0:3) = (/-8.09_dp, -4.57_dp, -12.50_dp, z/)
643 :
644 : ! Palladium
645 8392 : ptable(46)%symbol = 'Pd'
646 8392 : ptable(46)%name = 'Palladium'
647 8392 : ptable(46)%number = 46
648 8392 : ptable(46)%amass = 106.42_dp
649 8392 : ptable(46)%covalent_radius = 1.28_dp
650 8392 : ptable(46)%metallic_radius = 1.37_dp
651 8392 : ptable(46)%vdw_radius = 1.63_dp ! [1]
652 41960 : ptable(46)%e_conv(0:3) = (/8, 18, 20, 0/)
653 41960 : ptable(46)%eht_param(0:3) = (/-7.32_dp, -3.75_dp, -12.02_dp, z/)
654 :
655 : ! Silver
656 8392 : ptable(47)%symbol = 'Ag'
657 8392 : ptable(47)%name = 'Silver'
658 8392 : ptable(47)%number = 47
659 8392 : ptable(47)%amass = 107.8682_dp
660 8392 : ptable(47)%covalent_radius = 1.34_dp
661 8392 : ptable(47)%metallic_radius = 1.44_dp
662 8392 : ptable(47)%vdw_radius = 1.72_dp ! [1]
663 41960 : ptable(47)%e_conv(0:3) = (/9, 18, 20, 0/)
664 41960 : ptable(47)%eht_param(0:3) = (/z, z, z, z/)
665 :
666 : ! Cadmium
667 8392 : ptable(48)%symbol = 'Cd'
668 8392 : ptable(48)%name = 'Cadmium'
669 8392 : ptable(48)%number = 48
670 8392 : ptable(48)%amass = 112.411_dp
671 8392 : ptable(48)%covalent_radius = 1.48_dp
672 8392 : ptable(48)%metallic_radius = 1.51_dp
673 8392 : ptable(48)%vdw_radius = 1.58_dp ! [1]
674 41960 : ptable(48)%e_conv(0:3) = (/10, 18, 20, 0/)
675 41960 : ptable(48)%eht_param(0:3) = (/z, z, z, z/)
676 :
677 : ! Indium
678 8392 : ptable(49)%symbol = 'In'
679 8392 : ptable(49)%name = 'Indium'
680 8392 : ptable(49)%number = 49
681 8392 : ptable(49)%amass = 114.818_dp
682 8392 : ptable(49)%covalent_radius = 1.44_dp
683 8392 : ptable(49)%metallic_radius = 1.67_dp
684 8392 : ptable(49)%vdw_radius = 1.93_dp ! [1]
685 41960 : ptable(49)%e_conv(0:3) = (/10, 19, 20, 0/)
686 41960 : ptable(49)%eht_param(0:3) = (/-12.60_dp, -6.19_dp, z, z/)
687 :
688 : ! Tin
689 8392 : ptable(50)%symbol = 'Sn'
690 8392 : ptable(50)%name = 'Tin'
691 8392 : ptable(50)%number = 50
692 8392 : ptable(50)%amass = 118.71_dp
693 8392 : ptable(50)%covalent_radius = 1.41_dp
694 8392 : ptable(50)%metallic_radius = z
695 8392 : ptable(50)%vdw_radius = 2.17_dp ! [1]
696 41960 : ptable(50)%e_conv(0:3) = (/10, 20, 20, 0/)
697 41960 : ptable(50)%eht_param(0:3) = (/-16.16_dp, -8.32_dp, z, z/)
698 :
699 : ! Antimony
700 8392 : ptable(51)%symbol = 'Sb'
701 8392 : ptable(51)%name = 'Antimony'
702 8392 : ptable(51)%number = 51
703 8392 : ptable(51)%amass = 121.76_dp
704 8392 : ptable(51)%covalent_radius = 1.40_dp
705 8392 : ptable(51)%metallic_radius = z
706 8392 : ptable(51)%vdw_radius = 2.06_dp ! [3]
707 41960 : ptable(51)%e_conv(0:3) = (/10, 21, 20, 0/)
708 41960 : ptable(51)%eht_param(0:3) = (/-18.80_dp, -11.70_dp, z, z/)
709 :
710 : ! Tellurium
711 8392 : ptable(52)%symbol = 'Te'
712 8392 : ptable(52)%name = 'Tellurium'
713 8392 : ptable(52)%number = 52
714 8392 : ptable(52)%amass = 127.6_dp
715 8392 : ptable(52)%covalent_radius = 1.36_dp
716 8392 : ptable(52)%metallic_radius = z
717 8392 : ptable(52)%vdw_radius = 2.06_dp ! [1]
718 41960 : ptable(52)%e_conv(0:3) = (/10, 22, 20, 0/)
719 41960 : ptable(52)%eht_param(0:3) = (/-20.80_dp, -13.20_dp, z, z/)
720 :
721 : ! Iodine
722 8392 : ptable(53)%symbol = 'I '
723 8392 : ptable(53)%name = 'Iodine'
724 8392 : ptable(53)%number = 53
725 8392 : ptable(53)%amass = 126.90447_dp
726 8392 : ptable(53)%covalent_radius = 1.33_dp
727 8392 : ptable(53)%metallic_radius = z
728 8392 : ptable(53)%vdw_radius = 1.98_dp ! [1]
729 41960 : ptable(53)%e_conv(0:3) = (/10, 23, 20, 0/)
730 41960 : ptable(53)%eht_param(0:3) = (/-18.00_dp, -12.70_dp, z, z/)
731 :
732 : ! Xenon
733 8392 : ptable(54)%symbol = 'Xe'
734 8392 : ptable(54)%name = 'Xenon'
735 8392 : ptable(54)%number = 54
736 8392 : ptable(54)%amass = 131.293_dp
737 8392 : ptable(54)%covalent_radius = 1.31_dp
738 8392 : ptable(54)%metallic_radius = z
739 8392 : ptable(54)%vdw_radius = 2.16_dp ! [1]
740 41960 : ptable(54)%e_conv(0:3) = (/10, 24, 20, 0/)
741 41960 : ptable(54)%eht_param(0:3) = (/z, z, z, z/)
742 :
743 : ! Cesium
744 8392 : ptable(55)%symbol = 'Cs'
745 8392 : ptable(55)%name = 'Cesium'
746 8392 : ptable(55)%number = 55
747 8392 : ptable(55)%amass = 132.9054519_dp
748 8392 : ptable(55)%covalent_radius = 2.35_dp
749 8392 : ptable(55)%metallic_radius = 2.65_dp
750 8392 : ptable(55)%vdw_radius = 3.43_dp ! [3]
751 41960 : ptable(55)%e_conv(0:3) = (/11, 24, 20, 0/)
752 41960 : ptable(55)%eht_param(0:3) = (/-3.88_dp, -2.49_dp, z, z/)
753 :
754 : ! Barium
755 8392 : ptable(56)%symbol = 'Ba'
756 8392 : ptable(56)%name = 'Barium'
757 8392 : ptable(56)%number = 56
758 8392 : ptable(56)%amass = 137.327_dp
759 8392 : ptable(56)%covalent_radius = 1.98_dp
760 8392 : ptable(56)%metallic_radius = 2.22_dp
761 8392 : ptable(56)%vdw_radius = 2.68_dp ! [3]
762 41960 : ptable(56)%e_conv(0:3) = (/12, 24, 20, 0/)
763 41960 : ptable(56)%eht_param(0:3) = (/z, z, z, z/)
764 :
765 : ! Lanthanum
766 8392 : ptable(57)%symbol = 'La'
767 8392 : ptable(57)%name = 'Lanthanum'
768 8392 : ptable(57)%number = 57
769 8392 : ptable(57)%amass = 138.90547_dp
770 8392 : ptable(57)%covalent_radius = 1.69_dp
771 8392 : ptable(57)%metallic_radius = 1.87_dp
772 8392 : ptable(57)%vdw_radius = scale2vdw(ptable(57)%metallic_radius)
773 41960 : ptable(57)%e_conv(0:3) = (/12, 24, 21, 0/)
774 41960 : ptable(57)%eht_param(0:3) = (/-7.67_dp, -5.01_dp, -8.21_dp, z/)
775 :
776 : ! Cerium
777 8392 : ptable(58)%symbol = 'Ce'
778 8392 : ptable(58)%name = 'Cerium'
779 8392 : ptable(58)%number = 58
780 8392 : ptable(58)%amass = 140.116_dp
781 8392 : ptable(58)%covalent_radius = 1.65_dp
782 8392 : ptable(58)%metallic_radius = 1.818_dp
783 8392 : ptable(58)%vdw_radius = scale2vdw(ptable(58)%metallic_radius)
784 41960 : ptable(58)%e_conv(0:3) = (/12, 24, 21, 1/)
785 41960 : ptable(58)%eht_param(0:3) = (/z, z, z, z/)
786 :
787 : ! Praseodymium
788 8392 : ptable(59)%symbol = 'Pr'
789 8392 : ptable(59)%name = 'Praseodymium'
790 8392 : ptable(59)%number = 59
791 8392 : ptable(59)%amass = 140.90765_dp
792 8392 : ptable(59)%covalent_radius = 1.65_dp
793 8392 : ptable(59)%metallic_radius = 1.824_dp
794 8392 : ptable(59)%vdw_radius = scale2vdw(ptable(59)%metallic_radius)
795 41960 : ptable(59)%e_conv(0:3) = (/12, 24, 20, 3/)
796 41960 : ptable(59)%eht_param(0:3) = (/z, z, z, z/)
797 :
798 : ! Neodymium
799 8392 : ptable(60)%symbol = 'Nd'
800 8392 : ptable(60)%name = 'Neodymium'
801 8392 : ptable(60)%number = 60
802 8392 : ptable(60)%amass = 144.242_dp
803 8392 : ptable(60)%covalent_radius = 1.64_dp
804 8392 : ptable(60)%metallic_radius = 1.814_dp
805 8392 : ptable(60)%vdw_radius = scale2vdw(ptable(60)%metallic_radius)
806 41960 : ptable(60)%e_conv(0:3) = (/12, 24, 20, 4/)
807 41960 : ptable(60)%eht_param(0:3) = (/z, z, z, z/)
808 :
809 : ! Promethium
810 8392 : ptable(61)%symbol = 'Pm'
811 8392 : ptable(61)%name = 'Promethium'
812 8392 : ptable(61)%number = 61
813 8392 : ptable(61)%amass = 144.9127_dp ! (145)
814 8392 : ptable(61)%covalent_radius = 1.63_dp
815 8392 : ptable(61)%metallic_radius = 1.834_dp
816 8392 : ptable(61)%vdw_radius = scale2vdw(ptable(61)%metallic_radius)
817 41960 : ptable(61)%e_conv(0:3) = (/12, 24, 20, 5/)
818 41960 : ptable(61)%eht_param(0:3) = (/z, z, z, z/)
819 :
820 : ! Samarium
821 8392 : ptable(62)%symbol = 'Sm'
822 8392 : ptable(62)%name = 'Samarium'
823 8392 : ptable(62)%number = 62
824 8392 : ptable(62)%amass = 150.36_dp
825 8392 : ptable(62)%covalent_radius = 1.62_dp
826 8392 : ptable(62)%metallic_radius = 1.804_dp
827 8392 : ptable(62)%vdw_radius = scale2vdw(ptable(62)%metallic_radius)
828 41960 : ptable(62)%e_conv(0:3) = (/12, 24, 20, 6/)
829 41960 : ptable(62)%eht_param(0:3) = (/-4.86_dp, -4.86_dp, -6.06_dp, -11.28_dp/)
830 :
831 : ! Europium
832 8392 : ptable(63)%symbol = 'Eu'
833 8392 : ptable(63)%name = 'Europium'
834 8392 : ptable(63)%number = 63
835 8392 : ptable(63)%amass = 151.964_dp
836 8392 : ptable(63)%covalent_radius = 1.85_dp
837 8392 : ptable(63)%metallic_radius = 1.804_dp
838 8392 : ptable(63)%vdw_radius = scale2vdw(ptable(63)%metallic_radius)
839 41960 : ptable(63)%e_conv(0:3) = (/12, 24, 20, 7/)
840 41960 : ptable(63)%eht_param(0:3) = (/z, z, z, z/)
841 :
842 : ! Gadolinium
843 8392 : ptable(64)%symbol = 'Gd'
844 8392 : ptable(64)%name = 'Gadolinium'
845 8392 : ptable(64)%number = 64
846 8392 : ptable(64)%amass = 157.25_dp
847 8392 : ptable(64)%covalent_radius = 1.61_dp
848 8392 : ptable(64)%metallic_radius = 1.804_dp
849 8392 : ptable(64)%vdw_radius = scale2vdw(ptable(64)%metallic_radius)
850 41960 : ptable(64)%e_conv(0:3) = (/12, 24, 21, 7/)
851 41960 : ptable(64)%eht_param(0:3) = (/z, z, z, z/)
852 :
853 : ! Terbium
854 8392 : ptable(65)%symbol = 'Tb'
855 8392 : ptable(65)%name = 'Terbium'
856 8392 : ptable(65)%number = 65
857 8392 : ptable(65)%amass = 158.92535_dp
858 8392 : ptable(65)%covalent_radius = 1.59_dp
859 8392 : ptable(65)%metallic_radius = 1.773_dp
860 8392 : ptable(65)%vdw_radius = scale2vdw(ptable(65)%metallic_radius)
861 41960 : ptable(65)%e_conv(0:3) = (/12, 24, 20, 9/)
862 41960 : ptable(65)%eht_param(0:3) = (/z, z, z, z/)
863 :
864 : ! Dysprosium
865 8392 : ptable(66)%symbol = 'Dy'
866 8392 : ptable(66)%name = 'Dysprosium'
867 8392 : ptable(66)%number = 66
868 8392 : ptable(66)%amass = 162.5_dp
869 8392 : ptable(66)%covalent_radius = 1.59_dp
870 8392 : ptable(66)%metallic_radius = 1.781_dp
871 8392 : ptable(66)%vdw_radius = scale2vdw(ptable(66)%metallic_radius)
872 41960 : ptable(66)%e_conv(0:3) = (/12, 24, 20, 10/)
873 41960 : ptable(66)%eht_param(0:3) = (/z, z, z, z/)
874 :
875 : ! Holmium
876 8392 : ptable(67)%symbol = 'Ho'
877 8392 : ptable(67)%name = 'Holmium'
878 8392 : ptable(67)%number = 67
879 8392 : ptable(67)%amass = 164.93032_dp
880 8392 : ptable(67)%covalent_radius = 1.58_dp
881 8392 : ptable(67)%metallic_radius = 1.762_dp
882 8392 : ptable(67)%vdw_radius = scale2vdw(ptable(67)%metallic_radius)
883 41960 : ptable(67)%e_conv(0:3) = (/12, 24, 20, 11/)
884 41960 : ptable(67)%eht_param(0:3) = (/z, z, z, z/)
885 :
886 : ! Erbium
887 8392 : ptable(68)%symbol = 'Er'
888 8392 : ptable(68)%name = 'Erbium'
889 8392 : ptable(68)%number = 68
890 8392 : ptable(68)%amass = 167.259_dp
891 8392 : ptable(68)%covalent_radius = 1.57_dp
892 8392 : ptable(68)%metallic_radius = 1.761_dp
893 8392 : ptable(68)%vdw_radius = scale2vdw(ptable(68)%metallic_radius)
894 41960 : ptable(68)%e_conv(0:3) = (/12, 24, 20, 12/)
895 41960 : ptable(68)%eht_param(0:3) = (/z, z, z, z/)
896 :
897 : ! Thulium
898 8392 : ptable(69)%symbol = 'Tm'
899 8392 : ptable(69)%name = 'Thulium'
900 8392 : ptable(69)%number = 69
901 8392 : ptable(69)%amass = 168.93421_dp
902 8392 : ptable(69)%covalent_radius = 1.56_dp
903 8392 : ptable(69)%metallic_radius = 1.759_dp
904 8392 : ptable(69)%vdw_radius = scale2vdw(ptable(69)%metallic_radius)
905 41960 : ptable(69)%e_conv(0:3) = (/12, 24, 20, 13/)
906 41960 : ptable(69)%eht_param(0:3) = (/z, z, z, z/)
907 :
908 : ! Ytterbium
909 8392 : ptable(70)%symbol = 'Yb'
910 8392 : ptable(70)%name = 'Ytterbium'
911 8392 : ptable(70)%number = 70
912 8392 : ptable(70)%amass = 173.054_dp
913 8392 : ptable(70)%covalent_radius = 1.56_dp
914 8392 : ptable(70)%metallic_radius = 1.760_dp
915 8392 : ptable(70)%vdw_radius = scale2vdw(ptable(70)%metallic_radius)
916 41960 : ptable(70)%e_conv(0:3) = (/12, 24, 20, 14/)
917 : ptable(70)%eht_param(0:3) = (/-5.35_dp, -5.35_dp, -5.21_dp, &
918 41960 : -13.86_dp/)
919 :
920 : ! Lutetium
921 8392 : ptable(71)%symbol = 'Lu'
922 8392 : ptable(71)%name = 'Lutetium'
923 8392 : ptable(71)%number = 71
924 8392 : ptable(71)%amass = 174.9668_dp
925 8392 : ptable(71)%covalent_radius = 1.56_dp
926 8392 : ptable(71)%metallic_radius = 1.738_dp
927 8392 : ptable(71)%vdw_radius = scale2vdw(ptable(71)%metallic_radius)
928 41960 : ptable(71)%e_conv(0:3) = (/12, 24, 21, 14/)
929 41960 : ptable(71)%eht_param(0:3) = (/-6.05_dp, -6.05_dp, -5.12_dp, -22.40_dp/)
930 :
931 : ! Hafnium
932 8392 : ptable(72)%symbol = 'Hf'
933 8392 : ptable(72)%name = 'Hafnium'
934 8392 : ptable(72)%number = 72
935 8392 : ptable(72)%amass = 178.49_dp
936 8392 : ptable(72)%covalent_radius = 1.44_dp
937 8392 : ptable(72)%metallic_radius = 1.59_dp
938 8392 : ptable(72)%vdw_radius = scale2vdw(ptable(72)%metallic_radius)
939 41960 : ptable(72)%e_conv(0:3) = (/12, 24, 22, 14/)
940 41960 : ptable(72)%eht_param(0:3) = (/z, z, z, z/)
941 :
942 : ! Tantalum
943 8392 : ptable(73)%symbol = 'Ta'
944 8392 : ptable(73)%name = 'Tantalum'
945 8392 : ptable(73)%number = 73
946 8392 : ptable(73)%amass = 180.94788_dp
947 8392 : ptable(73)%covalent_radius = 1.34_dp
948 8392 : ptable(73)%metallic_radius = 1.46_dp
949 8392 : ptable(73)%vdw_radius = scale2vdw(ptable(73)%metallic_radius)
950 41960 : ptable(73)%e_conv(0:3) = (/12, 24, 23, 14/)
951 41960 : ptable(73)%eht_param(0:3) = (/-10.10_dp, -6.86_dp, -12.10_dp, z/)
952 :
953 : ! Tungsten
954 8392 : ptable(74)%symbol = 'W '
955 8392 : ptable(74)%name = 'Tungsten'
956 8392 : ptable(74)%number = 74
957 8392 : ptable(74)%amass = 183.84_dp
958 8392 : ptable(74)%covalent_radius = 1.30_dp
959 8392 : ptable(74)%metallic_radius = 1.39_dp
960 8392 : ptable(74)%vdw_radius = scale2vdw(ptable(74)%metallic_radius)
961 41960 : ptable(74)%e_conv(0:3) = (/12, 24, 24, 14/)
962 41960 : ptable(74)%eht_param(0:3) = (/-8.26_dp, -5.17_dp, -10.37_dp, z/)
963 :
964 : ! Rhenium
965 8392 : ptable(75)%symbol = 'Re'
966 8392 : ptable(75)%name = 'Rhenium'
967 8392 : ptable(75)%number = 75
968 8392 : ptable(75)%amass = 186.207_dp
969 8392 : ptable(75)%covalent_radius = 1.28_dp
970 8392 : ptable(75)%metallic_radius = 1.37_dp
971 8392 : ptable(75)%vdw_radius = scale2vdw(ptable(75)%metallic_radius)
972 41960 : ptable(75)%e_conv(0:3) = (/12, 24, 25, 14/)
973 41960 : ptable(75)%eht_param(0:3) = (/-9.36_dp, -5.96_dp, -12.66_dp, z/)
974 :
975 : ! Osmium
976 8392 : ptable(76)%symbol = 'Os'
977 8392 : ptable(76)%name = 'Osmium'
978 8392 : ptable(76)%number = 76
979 8392 : ptable(76)%amass = 190.23_dp
980 8392 : ptable(76)%covalent_radius = 1.26_dp
981 8392 : ptable(76)%metallic_radius = 1.35_dp
982 8392 : ptable(76)%vdw_radius = scale2vdw(ptable(76)%metallic_radius)
983 41960 : ptable(76)%e_conv(0:3) = (/12, 24, 26, 14/)
984 41960 : ptable(76)%eht_param(0:3) = (/-8.17_dp, -4.81_dp, -11.84_dp, z/)
985 :
986 : ! Iridium
987 8392 : ptable(77)%symbol = 'Ir'
988 8392 : ptable(77)%name = 'Iridium'
989 8392 : ptable(77)%number = 77
990 8392 : ptable(77)%amass = 192.217_dp
991 8392 : ptable(77)%covalent_radius = 1.27_dp
992 8392 : ptable(77)%metallic_radius = 1.355_dp
993 8392 : ptable(77)%vdw_radius = scale2vdw(ptable(77)%metallic_radius)
994 41960 : ptable(77)%e_conv(0:3) = (/12, 24, 27, 14/)
995 41960 : ptable(77)%eht_param(0:3) = (/-11.36_dp, -4.50_dp, -12.17_dp, z/)
996 :
997 : ! Platinum
998 8392 : ptable(78)%symbol = 'Pt'
999 8392 : ptable(78)%name = 'Platinum'
1000 8392 : ptable(78)%number = 78
1001 8392 : ptable(78)%amass = 195.084_dp
1002 8392 : ptable(78)%covalent_radius = 1.30_dp
1003 8392 : ptable(78)%metallic_radius = 1.385_dp
1004 8392 : ptable(78)%vdw_radius = 1.75_dp ! [1]
1005 41960 : ptable(78)%e_conv(0:3) = (/11, 24, 29, 14/)
1006 41960 : ptable(78)%eht_param(0:3) = (/-9.077_dp, -5.475_dp, -12.59_dp, z/)
1007 :
1008 : ! Gold
1009 8392 : ptable(79)%symbol = 'Au'
1010 8392 : ptable(79)%name = 'Gold'
1011 8392 : ptable(79)%number = 79
1012 8392 : ptable(79)%amass = 196.966569_dp
1013 8392 : ptable(79)%covalent_radius = 1.34_dp
1014 8392 : ptable(79)%metallic_radius = 1.44_dp
1015 8392 : ptable(79)%vdw_radius = 1.66_dp ! [1]
1016 41960 : ptable(79)%e_conv(0:3) = (/11, 24, 30, 14/)
1017 41960 : ptable(79)%eht_param(0:3) = (/-10.92_dp, -5.55_dp, -15.076_dp, z/)
1018 :
1019 : ! Mercury
1020 8392 : ptable(80)%symbol = 'Hg'
1021 8392 : ptable(80)%name = 'Mercury'
1022 8392 : ptable(80)%number = 80
1023 8392 : ptable(80)%amass = 200.59_dp
1024 8392 : ptable(80)%covalent_radius = 1.49_dp
1025 8392 : ptable(80)%metallic_radius = 1.51_dp
1026 8392 : ptable(80)%vdw_radius = 1.55_dp ! [1]
1027 41960 : ptable(80)%e_conv(0:3) = (/12, 24, 30, 14/)
1028 41960 : ptable(80)%eht_param(0:3) = (/-13.68_dp, -8.47_dp, -17.50_dp, z/)
1029 :
1030 : ! Thallium
1031 8392 : ptable(81)%symbol = 'Tl'
1032 8392 : ptable(81)%name = 'Thallium'
1033 8392 : ptable(81)%number = 81
1034 8392 : ptable(81)%amass = 204.3833_dp
1035 8392 : ptable(81)%covalent_radius = 1.48_dp
1036 8392 : ptable(81)%metallic_radius = 1.70_dp
1037 8392 : ptable(81)%vdw_radius = 1.96_dp ! [1]
1038 41960 : ptable(81)%e_conv(0:3) = (/12, 25, 30, 14/)
1039 41960 : ptable(81)%eht_param(0:3) = (/-11.60_dp, -5.80_dp, z, z/)
1040 :
1041 : ! Lead
1042 8392 : ptable(82)%symbol = 'Pb'
1043 8392 : ptable(82)%name = 'Lead'
1044 8392 : ptable(82)%number = 82
1045 8392 : ptable(82)%amass = 207.2_dp
1046 8392 : ptable(82)%covalent_radius = 1.47_dp
1047 8392 : ptable(82)%metallic_radius = z
1048 8392 : ptable(82)%vdw_radius = 2.02_dp ! [1]
1049 41960 : ptable(82)%e_conv(0:3) = (/12, 26, 30, 14/)
1050 41960 : ptable(82)%eht_param(0:3) = (/-15.70_dp, -8.00_dp, z, z/)
1051 :
1052 : ! Bismuth
1053 8392 : ptable(83)%symbol = 'Bi'
1054 8392 : ptable(83)%name = 'Bismuth'
1055 8392 : ptable(83)%number = 83
1056 8392 : ptable(83)%amass = 208.9804_dp
1057 8392 : ptable(83)%covalent_radius = 1.46_dp
1058 8392 : ptable(83)%metallic_radius = z
1059 8392 : ptable(83)%vdw_radius = 2.07_dp ! [3]
1060 41960 : ptable(83)%e_conv(0:3) = (/12, 27, 30, 14/)
1061 41960 : ptable(83)%eht_param(0:3) = (/-15.19_dp, -7.79_dp, z, z/)
1062 :
1063 : ! Polonium
1064 8392 : ptable(84)%symbol = 'Po'
1065 8392 : ptable(84)%name = 'Polonium'
1066 8392 : ptable(84)%number = 84
1067 8392 : ptable(84)%amass = 208.9824_dp ! (209)
1068 8392 : ptable(84)%covalent_radius = 1.46_dp
1069 8392 : ptable(84)%metallic_radius = z
1070 8392 : ptable(84)%vdw_radius = 1.97_dp ! [3]
1071 41960 : ptable(84)%e_conv(0:3) = (/12, 28, 30, 14/)
1072 41960 : ptable(84)%eht_param(0:3) = (/z, z, z, z/)
1073 :
1074 : ! Astatine
1075 8392 : ptable(85)%symbol = 'At'
1076 8392 : ptable(85)%name = 'Astatine'
1077 8392 : ptable(85)%number = 85
1078 8392 : ptable(85)%amass = 209.9871_dp ! (210)
1079 8392 : ptable(85)%covalent_radius = 1.45_dp
1080 8392 : ptable(85)%metallic_radius = z
1081 8392 : ptable(85)%vdw_radius = 2.02_dp ! [3]
1082 41960 : ptable(85)%e_conv(0:3) = (/12, 29, 30, 14/)
1083 41960 : ptable(85)%eht_param(0:3) = (/z, z, z, z/)
1084 :
1085 : ! Radon
1086 8392 : ptable(86)%symbol = 'Rn'
1087 8392 : ptable(86)%name = 'Radon'
1088 8392 : ptable(86)%number = 86
1089 8392 : ptable(86)%amass = 222.0176_dp ! (222)
1090 8392 : ptable(86)%covalent_radius = 1.50_dp
1091 8392 : ptable(86)%metallic_radius = z
1092 8392 : ptable(86)%vdw_radius = 2.20_dp ! [3]
1093 41960 : ptable(86)%e_conv(0:3) = (/12, 30, 30, 14/)
1094 41960 : ptable(86)%eht_param(0:3) = (/z, z, z, z/)
1095 :
1096 : ! Francium
1097 8392 : ptable(87)%symbol = 'Fr'
1098 8392 : ptable(87)%name = 'Francium'
1099 8392 : ptable(87)%number = 87
1100 8392 : ptable(87)%amass = 223.0197_dp ! (223)
1101 8392 : ptable(87)%covalent_radius = 1.50_dp
1102 8392 : ptable(87)%metallic_radius = z
1103 8392 : ptable(87)%vdw_radius = 3.48_dp ! [3]
1104 41960 : ptable(87)%e_conv(0:3) = (/13, 30, 30, 14/)
1105 41960 : ptable(87)%eht_param(0:3) = (/z, z, z, z/)
1106 :
1107 : ! Radium
1108 8392 : ptable(88)%symbol = 'Ra'
1109 8392 : ptable(88)%name = 'Radium'
1110 8392 : ptable(88)%number = 88
1111 8392 : ptable(88)%amass = 226.0254_dp ! (226)
1112 8392 : ptable(88)%covalent_radius = 1.90_dp
1113 8392 : ptable(88)%metallic_radius = z
1114 8392 : ptable(88)%vdw_radius = 2.83_dp ! [3]
1115 41960 : ptable(88)%e_conv(0:3) = (/14, 30, 30, 14/)
1116 41960 : ptable(88)%eht_param(0:3) = (/z, z, z, z/)
1117 :
1118 : ! Actinium
1119 8392 : ptable(89)%symbol = 'Ac'
1120 8392 : ptable(89)%name = 'Actinium'
1121 8392 : ptable(89)%number = 89
1122 8392 : ptable(89)%amass = 227.0_dp
1123 8392 : ptable(89)%covalent_radius = 1.88_dp
1124 8392 : ptable(89)%metallic_radius = z
1125 8392 : ptable(89)%vdw_radius = 2.00_dp
1126 41960 : ptable(89)%e_conv(0:3) = (/14, 30, 31, 14/)
1127 41960 : ptable(89)%eht_param(0:3) = (/z, z, z, z/)
1128 :
1129 : ! Thorium
1130 8392 : ptable(90)%symbol = 'Th'
1131 8392 : ptable(90)%name = 'Thorium'
1132 8392 : ptable(90)%number = 90
1133 8392 : ptable(90)%amass = 232.0377_dp
1134 8392 : ptable(90)%covalent_radius = 1.65_dp
1135 8392 : ptable(90)%metallic_radius = 1.79_dp
1136 8392 : ptable(90)%vdw_radius = 2.00_dp
1137 41960 : ptable(90)%e_conv(0:3) = (/14, 30, 32, 14/)
1138 41960 : ptable(90)%eht_param(0:3) = (/-5.39_dp, -5.39_dp, -10.11_dp, -9.64_dp/)
1139 :
1140 : ! Proctactinium
1141 8392 : ptable(91)%symbol = 'Pa'
1142 8392 : ptable(91)%name = 'Proctactinium'
1143 8392 : ptable(91)%number = 91
1144 8392 : ptable(91)%amass = 231.03588_dp
1145 8392 : ptable(91)%covalent_radius = 1.61_dp
1146 8392 : ptable(91)%metallic_radius = 1.63_dp
1147 8392 : ptable(91)%vdw_radius = scale2vdw(ptable(91)%metallic_radius)
1148 41960 : ptable(91)%e_conv(0:3) = (/14, 30, 31, 16/)
1149 41960 : ptable(91)%eht_param(0:3) = (/z, z, z, z/)
1150 :
1151 : ! Uranium
1152 8392 : ptable(92)%symbol = 'U '
1153 8392 : ptable(92)%name = 'Uranium'
1154 8392 : ptable(92)%number = 92
1155 8392 : ptable(92)%amass = 238.02891_dp
1156 8392 : ptable(92)%covalent_radius = 1.42_dp
1157 8392 : ptable(92)%metallic_radius = 1.56_dp
1158 8392 : ptable(92)%vdw_radius = 1.86_dp ! [1]
1159 41960 : ptable(92)%e_conv(0:3) = (/14, 30, 31, 17/)
1160 41960 : ptable(92)%eht_param(0:3) = (/-5.50_dp, -5.50_dp, -9.19_dp, -10.62_dp/)
1161 :
1162 : ! Neptunium
1163 8392 : ptable(93)%symbol = 'Np'
1164 8392 : ptable(93)%name = 'Neptunium'
1165 8392 : ptable(93)%number = 93
1166 8392 : ptable(93)%amass = 237.0_dp
1167 8392 : ptable(93)%covalent_radius = 1.55_dp
1168 8392 : ptable(93)%metallic_radius = 1.55_dp
1169 8392 : ptable(93)%vdw_radius = scale2vdw(ptable(93)%metallic_radius)
1170 41960 : ptable(93)%e_conv(0:3) = (/14, 30, 31, 18/)
1171 41960 : ptable(93)%eht_param(0:3) = (/z, z, z, z/)
1172 :
1173 : ! Plutonium
1174 8392 : ptable(94)%symbol = 'Pu'
1175 8392 : ptable(94)%name = 'Plutonium'
1176 8392 : ptable(94)%number = 94
1177 8392 : ptable(94)%amass = 244.0_dp
1178 8392 : ptable(94)%covalent_radius = 1.53_dp
1179 8392 : ptable(94)%metallic_radius = 1.59_dp
1180 8392 : ptable(94)%vdw_radius = scale2vdw(ptable(94)%metallic_radius)
1181 41960 : ptable(94)%e_conv(0:3) = (/14, 30, 30, 20/)
1182 41960 : ptable(94)%eht_param(0:3) = (/z, z, z, z/)
1183 :
1184 : ! Americum
1185 8392 : ptable(95)%symbol = 'Am'
1186 8392 : ptable(95)%name = 'Americum'
1187 8392 : ptable(95)%number = 95
1188 8392 : ptable(95)%amass = 243.0_dp
1189 8392 : ptable(95)%covalent_radius = 1.51_dp
1190 8392 : ptable(95)%metallic_radius = 1.73_dp
1191 8392 : ptable(95)%vdw_radius = scale2vdw(ptable(95)%metallic_radius)
1192 41960 : ptable(95)%e_conv(0:3) = (/14, 30, 30, 21/)
1193 41960 : ptable(95)%eht_param(0:3) = (/z, z, z, z/)
1194 :
1195 : ! Curium
1196 8392 : ptable(96)%symbol = 'Cm'
1197 8392 : ptable(96)%name = 'Curium'
1198 8392 : ptable(96)%number = 96
1199 8392 : ptable(96)%amass = 247.0_dp
1200 8392 : ptable(96)%covalent_radius = 0.99_dp ! this value looks strange
1201 8392 : ptable(96)%metallic_radius = 1.74_dp
1202 8392 : ptable(96)%vdw_radius = scale2vdw(ptable(96)%metallic_radius)
1203 41960 : ptable(96)%e_conv(0:3) = (/14, 30, 31, 21/)
1204 41960 : ptable(96)%eht_param(0:3) = (/z, z, z, z/)
1205 :
1206 : ! Berkelium
1207 8392 : ptable(97)%symbol = 'Bk'
1208 8392 : ptable(97)%name = 'Berkelium'
1209 8392 : ptable(97)%number = 97
1210 8392 : ptable(97)%amass = 247.0_dp
1211 8392 : ptable(97)%covalent_radius = 1.54_dp
1212 8392 : ptable(97)%metallic_radius = 1.70_dp
1213 8392 : ptable(97)%vdw_radius = scale2vdw(ptable(97)%metallic_radius)
1214 41960 : ptable(97)%e_conv(0:3) = (/14, 30, 30, 23/)
1215 41960 : ptable(97)%eht_param(0:3) = (/z, z, z, z/)
1216 :
1217 : ! Californium
1218 8392 : ptable(98)%symbol = 'Cf'
1219 8392 : ptable(98)%name = 'Californium'
1220 8392 : ptable(98)%number = 98
1221 8392 : ptable(98)%amass = 251.0_dp
1222 8392 : ptable(98)%covalent_radius = 1.83_dp
1223 8392 : ptable(98)%metallic_radius = 1.86_dp
1224 8392 : ptable(98)%vdw_radius = scale2vdw(ptable(98)%metallic_radius)
1225 41960 : ptable(98)%e_conv(0:3) = (/14, 30, 30, 24/)
1226 41960 : ptable(98)%eht_param(0:3) = (/z, z, z, z/)
1227 :
1228 : ! Einsteinium
1229 8392 : ptable(99)%symbol = 'Es'
1230 8392 : ptable(99)%name = 'Einsteinium'
1231 8392 : ptable(99)%number = 99
1232 8392 : ptable(99)%amass = 252.0_dp
1233 8392 : ptable(99)%covalent_radius = 1.50_dp
1234 8392 : ptable(99)%metallic_radius = 1.86_dp
1235 8392 : ptable(99)%vdw_radius = scale2vdw(ptable(99)%metallic_radius)
1236 41960 : ptable(99)%e_conv(0:3) = (/14, 30, 30, 25/)
1237 41960 : ptable(99)%eht_param(0:3) = (/z, z, z, z/)
1238 :
1239 : ! Fermium
1240 8392 : ptable(100)%symbol = 'Fm'
1241 8392 : ptable(100)%name = 'Fermium'
1242 8392 : ptable(100)%number = 100
1243 8392 : ptable(100)%amass = 257.0_dp
1244 8392 : ptable(100)%covalent_radius = 1.50_dp
1245 8392 : ptable(100)%metallic_radius = z
1246 8392 : ptable(100)%vdw_radius = 2.00_dp
1247 41960 : ptable(100)%e_conv(0:3) = (/14, 30, 30, 26/)
1248 41960 : ptable(100)%eht_param(0:3) = (/z, z, z, z/)
1249 :
1250 : ! Mendelevium
1251 8392 : ptable(101)%symbol = 'Md'
1252 8392 : ptable(101)%name = 'Mendelevium'
1253 8392 : ptable(101)%number = 101
1254 8392 : ptable(101)%amass = 258.0_dp
1255 8392 : ptable(101)%covalent_radius = 1.50_dp
1256 8392 : ptable(101)%metallic_radius = z
1257 8392 : ptable(101)%vdw_radius = 2.00_dp
1258 41960 : ptable(101)%e_conv(0:3) = (/14, 30, 30, 27/)
1259 41960 : ptable(101)%eht_param(0:3) = (/z, z, z, z/)
1260 :
1261 : ! Nobelium
1262 8392 : ptable(102)%symbol = 'No'
1263 8392 : ptable(102)%name = 'Nobelium'
1264 8392 : ptable(102)%number = 102
1265 8392 : ptable(102)%amass = 259.0_dp
1266 8392 : ptable(102)%covalent_radius = 1.50_dp
1267 8392 : ptable(102)%metallic_radius = z
1268 8392 : ptable(102)%vdw_radius = 2.00_dp
1269 41960 : ptable(102)%e_conv(0:3) = (/14, 30, 30, 28/)
1270 41960 : ptable(102)%eht_param(0:3) = (/z, z, z, z/)
1271 :
1272 : ! Lawrencium
1273 8392 : ptable(103)%symbol = 'Lr'
1274 8392 : ptable(103)%name = 'Lawrencium'
1275 8392 : ptable(103)%number = 103
1276 8392 : ptable(103)%amass = 266.0_dp
1277 8392 : ptable(103)%covalent_radius = 1.50_dp
1278 8392 : ptable(103)%metallic_radius = z
1279 8392 : ptable(103)%vdw_radius = 2.00_dp
1280 41960 : ptable(103)%e_conv(0:3) = (/14, 31, 30, 28/)
1281 41960 : ptable(103)%eht_param(0:3) = (/z, z, z, z/)
1282 :
1283 : ! Rutherfordium
1284 8392 : ptable(104)%symbol = 'Rf'
1285 8392 : ptable(104)%name = 'Rutherfordium'
1286 8392 : ptable(104)%number = 104
1287 8392 : ptable(104)%amass = 267.0_dp
1288 8392 : ptable(104)%covalent_radius = 1.50_dp
1289 8392 : ptable(104)%metallic_radius = z
1290 8392 : ptable(104)%vdw_radius = 2.00_dp
1291 41960 : ptable(104)%e_conv(0:3) = (/14, 30, 32, 28/)
1292 41960 : ptable(104)%eht_param(0:3) = (/z, z, z, z/)
1293 :
1294 : ! Dubnium
1295 8392 : ptable(105)%symbol = 'Db'
1296 8392 : ptable(105)%name = 'Dubnium'
1297 8392 : ptable(105)%number = 105
1298 8392 : ptable(105)%amass = 268.0_dp
1299 8392 : ptable(105)%covalent_radius = 1.50_dp
1300 8392 : ptable(105)%metallic_radius = z
1301 8392 : ptable(105)%vdw_radius = 2.00_dp
1302 41960 : ptable(105)%e_conv(0:3) = (/14, 30, 33, 28/)
1303 41960 : ptable(105)%eht_param(0:3) = (/z, z, z, z/)
1304 :
1305 : ! Seaborgium
1306 8392 : ptable(106)%symbol = 'Sg'
1307 8392 : ptable(106)%name = 'Seaborgium'
1308 8392 : ptable(106)%number = 106
1309 8392 : ptable(106)%amass = 269.0_dp
1310 8392 : ptable(106)%covalent_radius = 1.50_dp
1311 8392 : ptable(106)%metallic_radius = z
1312 8392 : ptable(106)%vdw_radius = 2.00_dp
1313 41960 : ptable(106)%e_conv(0:3) = (/14, 30, 34, 28/)
1314 41960 : ptable(106)%eht_param(0:3) = (/z, z, z, z/)
1315 :
1316 : ! Bohrium
1317 8392 : ptable(107)%symbol = 'Bh'
1318 8392 : ptable(107)%name = 'Bohrium'
1319 8392 : ptable(107)%number = 107
1320 8392 : ptable(107)%amass = 270.0_dp
1321 8392 : ptable(107)%covalent_radius = 1.50_dp
1322 8392 : ptable(107)%metallic_radius = z
1323 8392 : ptable(107)%vdw_radius = 2.00_dp
1324 41960 : ptable(107)%e_conv(0:3) = (/14, 30, 35, 28/)
1325 41960 : ptable(107)%eht_param(0:3) = (/z, z, z, z/)
1326 :
1327 : ! Hassium
1328 8392 : ptable(108)%symbol = 'Hs'
1329 8392 : ptable(108)%name = 'Hassium'
1330 8392 : ptable(108)%number = 108
1331 8392 : ptable(108)%amass = 277.0_dp
1332 8392 : ptable(108)%covalent_radius = 1.50_dp
1333 8392 : ptable(108)%metallic_radius = z
1334 8392 : ptable(108)%vdw_radius = 2.00_dp
1335 41960 : ptable(108)%e_conv(0:3) = (/14, 30, 36, 28/)
1336 41960 : ptable(108)%eht_param(0:3) = (/z, z, z, z/)
1337 :
1338 : ! Meitnerium
1339 8392 : ptable(109)%symbol = 'Mt'
1340 8392 : ptable(109)%name = 'Meitnerium'
1341 8392 : ptable(109)%number = 109
1342 8392 : ptable(109)%amass = 278.0_dp
1343 8392 : ptable(109)%covalent_radius = 1.50_dp
1344 8392 : ptable(109)%metallic_radius = z
1345 8392 : ptable(109)%vdw_radius = 2.00_dp
1346 41960 : ptable(109)%e_conv(0:3) = (/14, 30, 37, 28/)
1347 41960 : ptable(109)%eht_param(0:3) = (/z, z, z, z/)
1348 :
1349 : ! Darmstadtium
1350 8392 : ptable(110)%symbol = 'Ds'
1351 8392 : ptable(110)%name = 'Darmstadtium'
1352 8392 : ptable(110)%number = 110
1353 8392 : ptable(110)%amass = 281.0_dp
1354 8392 : ptable(110)%covalent_radius = 1.50_dp
1355 8392 : ptable(110)%metallic_radius = z
1356 8392 : ptable(110)%vdw_radius = 2.00_dp
1357 41960 : ptable(110)%e_conv(0:3) = (/14, 30, 38, 28/)
1358 41960 : ptable(110)%eht_param(0:3) = (/z, z, z, z/)
1359 :
1360 : ! Roentgenium
1361 8392 : ptable(111)%symbol = 'Rg'
1362 8392 : ptable(111)%name = 'Roentgenium'
1363 8392 : ptable(111)%number = 111
1364 8392 : ptable(111)%amass = 282.0_dp
1365 8392 : ptable(111)%covalent_radius = 1.50_dp
1366 8392 : ptable(111)%metallic_radius = z
1367 8392 : ptable(111)%vdw_radius = 2.00_dp
1368 41960 : ptable(111)%e_conv(0:3) = (/14, 30, 39, 28/)
1369 41960 : ptable(111)%eht_param(0:3) = (/z, z, z, z/)
1370 :
1371 : ! Copernicium
1372 8392 : ptable(112)%symbol = 'Cn'
1373 8392 : ptable(112)%name = 'Copernicium'
1374 8392 : ptable(112)%number = 112
1375 8392 : ptable(112)%amass = 285.0_dp
1376 8392 : ptable(112)%covalent_radius = 1.50_dp
1377 8392 : ptable(112)%metallic_radius = z
1378 8392 : ptable(112)%vdw_radius = 2.00_dp
1379 41960 : ptable(112)%e_conv(0:3) = (/14, 30, 40, 28/)
1380 41960 : ptable(112)%eht_param(0:3) = (/z, z, z, z/)
1381 :
1382 : ! Nihonium
1383 8392 : ptable(113)%symbol = 'Nh'
1384 8392 : ptable(113)%name = 'Nihonium'
1385 8392 : ptable(113)%number = 113
1386 8392 : ptable(113)%amass = 286.0_dp
1387 8392 : ptable(113)%covalent_radius = 1.50_dp
1388 8392 : ptable(113)%metallic_radius = z
1389 8392 : ptable(113)%vdw_radius = 2.00_dp
1390 41960 : ptable(113)%e_conv(0:3) = (/14, 31, 40, 28/)
1391 41960 : ptable(113)%eht_param(0:3) = (/z, z, z, z/)
1392 :
1393 : ! Flerovium
1394 8392 : ptable(114)%symbol = 'Fl'
1395 8392 : ptable(114)%name = 'Flerovium'
1396 8392 : ptable(114)%number = 114
1397 8392 : ptable(114)%amass = 289.0_dp
1398 8392 : ptable(114)%covalent_radius = 1.50_dp
1399 8392 : ptable(114)%metallic_radius = z
1400 8392 : ptable(114)%vdw_radius = 2.00_dp
1401 41960 : ptable(114)%e_conv(0:3) = (/14, 32, 40, 28/)
1402 41960 : ptable(114)%eht_param(0:3) = (/z, z, z, z/)
1403 :
1404 : ! Moscovium
1405 8392 : ptable(115)%symbol = 'Mc'
1406 8392 : ptable(115)%name = 'Moscovium'
1407 8392 : ptable(115)%number = 115
1408 8392 : ptable(115)%amass = 290.0_dp
1409 8392 : ptable(115)%covalent_radius = 1.50_dp
1410 8392 : ptable(115)%metallic_radius = z
1411 8392 : ptable(115)%vdw_radius = 2.00_dp
1412 41960 : ptable(115)%e_conv(0:3) = (/14, 33, 40, 28/)
1413 41960 : ptable(115)%eht_param(0:3) = (/z, z, z, z/)
1414 :
1415 : ! Livermorium
1416 8392 : ptable(116)%symbol = 'Lv'
1417 8392 : ptable(116)%name = 'Livermorium'
1418 8392 : ptable(116)%number = 116
1419 8392 : ptable(116)%amass = 293.0_dp
1420 8392 : ptable(116)%covalent_radius = 1.50_dp
1421 8392 : ptable(116)%metallic_radius = z
1422 8392 : ptable(116)%vdw_radius = 2.00_dp
1423 41960 : ptable(116)%e_conv(0:3) = (/14, 34, 40, 28/)
1424 41960 : ptable(116)%eht_param(0:3) = (/z, z, z, z/)
1425 :
1426 : ! Tennessine
1427 8392 : ptable(117)%symbol = 'Ts'
1428 8392 : ptable(117)%name = 'Tennessine'
1429 8392 : ptable(117)%number = 117
1430 8392 : ptable(117)%amass = 294.0_dp
1431 8392 : ptable(117)%covalent_radius = 1.50_dp
1432 8392 : ptable(117)%metallic_radius = z
1433 8392 : ptable(117)%vdw_radius = 2.00_dp
1434 41960 : ptable(117)%e_conv(0:3) = (/14, 35, 40, 28/)
1435 41960 : ptable(117)%eht_param(0:3) = (/z, z, z, z/)
1436 :
1437 : ! Oganesson
1438 8392 : ptable(118)%symbol = 'Og'
1439 8392 : ptable(118)%name = 'Oganesson'
1440 8392 : ptable(118)%number = 118
1441 8392 : ptable(118)%amass = 294.0_dp
1442 8392 : ptable(118)%covalent_radius = 1.50_dp
1443 8392 : ptable(118)%metallic_radius = z
1444 8392 : ptable(118)%vdw_radius = 2.00_dp
1445 41960 : ptable(118)%e_conv(0:3) = (/14, 36, 40, 28/)
1446 41960 : ptable(118)%eht_param(0:3) = (/z, z, z, z/)
1447 :
1448 : ! Initialize heat of formation
1449 8392 : CALL init_eheat
1450 :
1451 : ! Initialize gyromagnetic ratio
1452 8392 : CALL init_gratio
1453 :
1454 8392 : END SUBROUTINE init_periodic_table
1455 :
1456 : ! **************************************************************************************************
1457 : !> \brief ...
1458 : ! **************************************************************************************************
1459 8392 : SUBROUTINE init_eheat()
1460 : ! All values in kcal/mol
1461 : ! Dummy
1462 8392 : ptable(0)%heat_of_formation = z
1463 : ! Hydrogen
1464 8392 : ptable(1)%heat_of_formation = 52.102_dp
1465 : ! Helium
1466 8392 : ptable(2)%heat_of_formation = z
1467 : ! Lithium
1468 8392 : ptable(3)%heat_of_formation = 38.410_dp
1469 : ! Beryllium
1470 8392 : ptable(4)%heat_of_formation = 76.960_dp
1471 : ! Boron
1472 8392 : ptable(5)%heat_of_formation = 135.700_dp
1473 : ! Carbon
1474 8392 : ptable(6)%heat_of_formation = 170.890_dp
1475 : ! Nitrogen
1476 8392 : ptable(7)%heat_of_formation = 113.000_dp
1477 : ! Oxygen
1478 8392 : ptable(8)%heat_of_formation = 59.559_dp
1479 : ! Fluorine
1480 8392 : ptable(9)%heat_of_formation = 18.890_dp
1481 : ! Neon
1482 8392 : ptable(10)%heat_of_formation = z
1483 : ! Sodium
1484 8392 : ptable(11)%heat_of_formation = 25.850_dp
1485 : ! Magnesium
1486 8392 : ptable(12)%heat_of_formation = 35.000_dp
1487 : ! Aluminium
1488 8392 : ptable(13)%heat_of_formation = 79.490_dp
1489 : ! Silicon
1490 8392 : ptable(14)%heat_of_formation = 108.390_dp
1491 : ! Phosphorus
1492 8392 : ptable(15)%heat_of_formation = 75.570_dp
1493 : ! Sulfur
1494 8392 : ptable(16)%heat_of_formation = 66.400_dp
1495 : ! Chlorine
1496 8392 : ptable(17)%heat_of_formation = 28.990_dp
1497 : ! Argon
1498 8392 : ptable(18)%heat_of_formation = z
1499 : ! Potassium
1500 8392 : ptable(19)%heat_of_formation = 21.420_dp
1501 : ! Calcium
1502 8392 : ptable(20)%heat_of_formation = 42.600_dp
1503 : ! Scandium
1504 8392 : ptable(21)%heat_of_formation = 90.300_dp
1505 : ! Titanium
1506 8392 : ptable(22)%heat_of_formation = 112.300_dp
1507 : ! Vanadium
1508 8392 : ptable(23)%heat_of_formation = 122.900_dp
1509 : ! Chromium
1510 8392 : ptable(24)%heat_of_formation = 95.000_dp
1511 : ! Manganese
1512 8392 : ptable(25)%heat_of_formation = 67.700_dp
1513 : ! Iron
1514 8392 : ptable(26)%heat_of_formation = 99.300_dp
1515 : ! Cobalt
1516 8392 : ptable(27)%heat_of_formation = 102.400_dp
1517 : ! Nickel
1518 8392 : ptable(28)%heat_of_formation = 102.800_dp
1519 : ! Copper
1520 8392 : ptable(29)%heat_of_formation = 80.700_dp
1521 : ! Zinc
1522 8392 : ptable(30)%heat_of_formation = 31.170_dp
1523 : ! Gallium
1524 8392 : ptable(31)%heat_of_formation = 65.400_dp
1525 : ! Germanium
1526 8392 : ptable(32)%heat_of_formation = 89.500_dp
1527 : ! Arsenic
1528 8392 : ptable(33)%heat_of_formation = 72.300_dp
1529 : ! Selenium
1530 8392 : ptable(34)%heat_of_formation = 54.300_dp
1531 : ! Bromine
1532 8392 : ptable(35)%heat_of_formation = 26.740_dp
1533 : ! Krypton
1534 8392 : ptable(36)%heat_of_formation = z
1535 : ! Rubidium
1536 8392 : ptable(37)%heat_of_formation = 19.600_dp
1537 : ! Strontium
1538 8392 : ptable(38)%heat_of_formation = 39.100_dp
1539 : ! Yttrium
1540 8392 : ptable(39)%heat_of_formation = 101.500_dp
1541 : ! Zirconium
1542 8392 : ptable(40)%heat_of_formation = 145.500_dp
1543 : ! Niobium
1544 8392 : ptable(41)%heat_of_formation = 172.400_dp
1545 : ! Molybdenum
1546 8392 : ptable(42)%heat_of_formation = 157.300_dp
1547 : ! Technetium
1548 8392 : ptable(43)%heat_of_formation = z
1549 : ! Ruthenium
1550 8392 : ptable(44)%heat_of_formation = 155.500_dp
1551 : ! Rhodium
1552 8392 : ptable(45)%heat_of_formation = 133.000_dp
1553 : ! Palladium
1554 8392 : ptable(46)%heat_of_formation = 90.000_dp
1555 : ! Silver
1556 8392 : ptable(47)%heat_of_formation = 68.100_dp
1557 : ! Cadmium
1558 8392 : ptable(48)%heat_of_formation = 26.720_dp
1559 : ! Indium
1560 8392 : ptable(49)%heat_of_formation = 58.000_dp
1561 : ! Tin
1562 8392 : ptable(50)%heat_of_formation = 72.200_dp
1563 : ! Antimony
1564 8392 : ptable(51)%heat_of_formation = 63.200_dp
1565 : ! Tellurium
1566 8392 : ptable(52)%heat_of_formation = 47.000_dp
1567 : ! Iodine
1568 8392 : ptable(53)%heat_of_formation = 25.517_dp
1569 : ! Xenon
1570 8392 : ptable(54)%heat_of_formation = z
1571 : ! Cesium
1572 8392 : ptable(55)%heat_of_formation = 18.700_dp
1573 : ! Barium
1574 8392 : ptable(56)%heat_of_formation = 42.500_dp
1575 : ! Lanthanum
1576 8392 : ptable(57)%heat_of_formation = z
1577 : ! Cerium
1578 8392 : ptable(58)%heat_of_formation = 101.300_dp
1579 : ! Praseodymium
1580 8392 : ptable(59)%heat_of_formation = z
1581 : ! Neodymium
1582 8392 : ptable(60)%heat_of_formation = z
1583 : ! Promethium
1584 8392 : ptable(61)%heat_of_formation = z
1585 : ! Samarium
1586 8392 : ptable(62)%heat_of_formation = 49.400_dp
1587 : ! Europium
1588 8392 : ptable(63)%heat_of_formation = z
1589 : ! Gadolinium
1590 8392 : ptable(64)%heat_of_formation = z
1591 : ! Terbium
1592 8392 : ptable(65)%heat_of_formation = z
1593 : ! Dysprosium
1594 8392 : ptable(66)%heat_of_formation = z
1595 : ! Holmium
1596 8392 : ptable(67)%heat_of_formation = z
1597 : ! Erbium
1598 8392 : ptable(68)%heat_of_formation = 75.800_dp
1599 : ! Thulium
1600 8392 : ptable(69)%heat_of_formation = z
1601 : ! Ytterbium
1602 8392 : ptable(70)%heat_of_formation = 36.350_dp
1603 : ! Lutetium
1604 8392 : ptable(71)%heat_of_formation = z
1605 : ! Hafnium
1606 8392 : ptable(72)%heat_of_formation = 148.000_dp
1607 : ! Tantalum
1608 8392 : ptable(73)%heat_of_formation = 186.900_dp
1609 : ! Tungsten
1610 8392 : ptable(74)%heat_of_formation = 203.100_dp
1611 : ! Rhenium
1612 8392 : ptable(75)%heat_of_formation = 185.000_dp
1613 : ! Osmium
1614 8392 : ptable(76)%heat_of_formation = 188.000_dp
1615 : ! Iridium
1616 8392 : ptable(77)%heat_of_formation = 160.000_dp
1617 : ! Platinum
1618 8392 : ptable(78)%heat_of_formation = 135.200_dp
1619 : ! Gold
1620 8392 : ptable(79)%heat_of_formation = 88.000_dp
1621 : ! Mercury
1622 8392 : ptable(80)%heat_of_formation = 14.690_dp
1623 : ! Thallium
1624 8392 : ptable(81)%heat_of_formation = 43.550_dp
1625 : ! Lead
1626 8392 : ptable(82)%heat_of_formation = 46.620_dp
1627 : ! Bismuth
1628 8392 : ptable(83)%heat_of_formation = 50.100_dp
1629 : ! Polonium
1630 8392 : ptable(84)%heat_of_formation = z
1631 : ! Astatine
1632 8392 : ptable(85)%heat_of_formation = z
1633 : ! Radon
1634 : ! from Radon no parametrisation in dynamo
1635 285328 : ptable(86:nelem)%heat_of_formation = z
1636 :
1637 8392 : END SUBROUTINE init_eheat
1638 :
1639 : ! **************************************************************************************************
1640 : !> \brief ...
1641 : ! **************************************************************************************************
1642 8392 : SUBROUTINE init_gratio()
1643 : ! D. M. Granty and R. K. Harris, Encyclopedia of Nuclear
1644 : ! Magnetic Resonance vol. 5 (Wiley, Chichester UK, 1996)
1645 : !
1646 : ! gyrom_ratio values in MHz/Tesla
1647 : !
1648 : ! Dummy
1649 8392 : ptable(0)%gyrom_ratio = 0.0_dp
1650 8392 : ptable(0)%gyrom_ratio_isotope = 0
1651 : ! Hydrogen
1652 8392 : ptable(1)%gyrom_ratio = 42.5774690577_dp
1653 8392 : ptable(1)%gyrom_ratio_isotope = 1
1654 : ! Helium
1655 8392 : ptable(2)%gyrom_ratio = -32.4360299810_dp
1656 8392 : ptable(2)%gyrom_ratio_isotope = 3
1657 : ! Lithium
1658 8392 : ptable(3)%gyrom_ratio = 16.5484555869_dp
1659 8392 : ptable(3)%gyrom_ratio_isotope = 7
1660 : ! Beryllium
1661 8392 : ptable(4)%gyrom_ratio = -5.9836942827_dp
1662 8392 : ptable(4)%gyrom_ratio_isotope = 9
1663 : ! Boron
1664 8392 : ptable(5)%gyrom_ratio = 13.6629814024_dp
1665 8392 : ptable(5)%gyrom_ratio_isotope = 11
1666 : ! Carbon
1667 8392 : ptable(6)%gyrom_ratio = 10.7083965713_dp
1668 8392 : ptable(6)%gyrom_ratio_isotope = 13
1669 : ! Nitrogen
1670 8392 : ptable(7)%gyrom_ratio = 3.0777051853_dp
1671 8392 : ptable(7)%gyrom_ratio_isotope = 14
1672 : ! Oxygen
1673 8392 : ptable(8)%gyrom_ratio = -5.7742686593_dp
1674 8392 : ptable(8)%gyrom_ratio_isotope = 17
1675 : ! Fluorine
1676 8392 : ptable(9)%gyrom_ratio = 40.0775701637_dp
1677 8392 : ptable(9)%gyrom_ratio_isotope = 19
1678 : ! Neon
1679 8392 : ptable(10)%gyrom_ratio = -3.3630712715_dp
1680 8392 : ptable(10)%gyrom_ratio_isotope = 21
1681 : ! Sodium
1682 8392 : ptable(11)%gyrom_ratio = 11.2695216738_dp
1683 8392 : ptable(11)%gyrom_ratio_isotope = 23
1684 : ! Magnesium
1685 8392 : ptable(12)%gyrom_ratio = -2.6083426159_dp
1686 8392 : ptable(12)%gyrom_ratio_isotope = 25
1687 : ! Aluminium
1688 8392 : ptable(13)%gyrom_ratio = 11.1030809358_dp
1689 8392 : ptable(13)%gyrom_ratio_isotope = 27
1690 : ! Silicon
1691 8392 : ptable(14)%gyrom_ratio = -8.4654514231_dp
1692 8392 : ptable(14)%gyrom_ratio_isotope = 29
1693 : ! Phosphorus
1694 8392 : ptable(15)%gyrom_ratio = 17.2514409015_dp
1695 8392 : ptable(15)%gyrom_ratio_isotope = 31
1696 : ! Sulfur
1697 8392 : ptable(16)%gyrom_ratio = 3.2717242919_dp
1698 8392 : ptable(16)%gyrom_ratio_isotope = 33
1699 : ! Chlorine
1700 8392 : ptable(17)%gyrom_ratio = 4.1765408335_dp
1701 8392 : ptable(17)%gyrom_ratio_isotope = 35
1702 : ! Argon
1703 8392 : ptable(18)%gyrom_ratio = 0.0_dp
1704 8392 : ptable(18)%gyrom_ratio_isotope = 0
1705 : ! Potassium
1706 8392 : ptable(19)%gyrom_ratio = 1.9895335549_dp
1707 8392 : ptable(19)%gyrom_ratio_isotope = 39
1708 : ! Calcium
1709 8392 : ptable(20)%gyrom_ratio = -2.8696734409_dp
1710 8392 : ptable(20)%gyrom_ratio_isotope = 43
1711 : ! Scandium
1712 8392 : ptable(21)%gyrom_ratio = 10.3590726388_dp
1713 8392 : ptable(21)%gyrom_ratio_isotope = 45
1714 : ! Titanium
1715 8392 : ptable(22)%gyrom_ratio = -2.4040354154_dp
1716 8392 : ptable(22)%gyrom_ratio_isotope = 47
1717 : ! Vanadium
1718 8392 : ptable(23)%gyrom_ratio = 11.2132801367_dp
1719 8392 : ptable(23)%gyrom_ratio_isotope = 51
1720 : ! Chromium
1721 8392 : ptable(24)%gyrom_ratio = -2.4115156977_dp
1722 8392 : ptable(24)%gyrom_ratio_isotope = 53
1723 : ! Manganese
1724 8392 : ptable(25)%gyrom_ratio = 10.5762511769_dp
1725 8392 : ptable(25)%gyrom_ratio_isotope = 55
1726 : ! Iron
1727 8392 : ptable(26)%gyrom_ratio = 1.3815642187_dp
1728 8392 : ptable(26)%gyrom_ratio_isotope = 57
1729 : ! Cobalt
1730 8392 : ptable(27)%gyrom_ratio = 10.0776909966_dp
1731 8392 : ptable(27)%gyrom_ratio_isotope = 59
1732 : ! Nickel
1733 8392 : ptable(28)%gyrom_ratio = -3.8114425772_dp
1734 8392 : ptable(28)%gyrom_ratio_isotope = 61
1735 : ! Copper
1736 8392 : ptable(29)%gyrom_ratio = 11.3187637358_dp
1737 8392 : ptable(29)%gyrom_ratio_isotope = 63
1738 : ! Zinc
1739 8392 : ptable(30)%gyrom_ratio = 2.6685318322_dp
1740 8392 : ptable(30)%gyrom_ratio_isotope = 67
1741 : ! Gallium
1742 8392 : ptable(31)%gyrom_ratio = 10.2477560110_dp
1743 8392 : ptable(31)%gyrom_ratio_isotope = 69
1744 : ! Germanium
1745 8392 : ptable(32)%gyrom_ratio = -1.4897384913_dp
1746 8392 : ptable(32)%gyrom_ratio_isotope = 73
1747 : ! Arsenic
1748 8392 : ptable(33)%gyrom_ratio = 7.3150206071_dp
1749 8392 : ptable(33)%gyrom_ratio_isotope = 75
1750 : ! Selenium
1751 8392 : ptable(34)%gyrom_ratio = 8.1573046941_dp
1752 8392 : ptable(34)%gyrom_ratio_isotope = 77
1753 : ! Bromine
1754 8392 : ptable(35)%gyrom_ratio = 10.7041503174_dp
1755 8392 : ptable(35)%gyrom_ratio_isotope = 79
1756 : ! Krypton
1757 8392 : ptable(36)%gyrom_ratio = -1.6442297171_dp
1758 8392 : ptable(36)%gyrom_ratio_isotope = 83
1759 : ! Rubidium
1760 8392 : ptable(37)%gyrom_ratio = 4.1264181673_dp
1761 8392 : ptable(37)%gyrom_ratio_isotope = 85
1762 : ! Strontium
1763 8392 : ptable(38)%gyrom_ratio = -1.8524642249_dp
1764 8392 : ptable(38)%gyrom_ratio_isotope = 87
1765 : ! Yttrium
1766 8392 : ptable(39)%gyrom_ratio = -2.0949232525_dp
1767 8392 : ptable(39)%gyrom_ratio_isotope = 89
1768 : ! Zirconium
1769 8392 : ptable(40)%gyrom_ratio = -3.9747832953_dp
1770 8392 : ptable(40)%gyrom_ratio_isotope = 91
1771 : ! Niobium
1772 8392 : ptable(41)%gyrom_ratio = 10.4523417326_dp
1773 8392 : ptable(41)%gyrom_ratio_isotope = 93
1774 : ! Molybdenum
1775 8392 : ptable(42)%gyrom_ratio = -2.7868030535_dp
1776 8392 : ptable(42)%gyrom_ratio_isotope = 95
1777 : ! Technetium
1778 8392 : ptable(43)%gyrom_ratio = 9.6225078593_dp
1779 8392 : ptable(43)%gyrom_ratio_isotope = 99
1780 : ! Ruthenium
1781 8392 : ptable(44)%gyrom_ratio = -2.1915635664_dp
1782 8392 : ptable(44)%gyrom_ratio_isotope = 101
1783 : ! Rhodium
1784 8392 : ptable(45)%gyrom_ratio = -1.3477240581_dp
1785 8392 : ptable(45)%gyrom_ratio_isotope = 103
1786 : ! Palladium
1787 8392 : ptable(46)%gyrom_ratio = -1.9576058000_dp
1788 8392 : ptable(46)%gyrom_ratio_isotope = 105
1789 : ! Silver
1790 8392 : ptable(47)%gyrom_ratio = -1.7330669824_dp
1791 8392 : ptable(47)%gyrom_ratio_isotope = 107
1792 : ! Cadmium
1793 8392 : ptable(48)%gyrom_ratio = -9.0691469715_dp
1794 8392 : ptable(48)%gyrom_ratio_isotope = 111
1795 : ! Indium
1796 8392 : ptable(49)%gyrom_ratio = 9.3856853040_dp
1797 8392 : ptable(49)%gyrom_ratio_isotope = 115
1798 : ! Tin
1799 8392 : ptable(50)%gyrom_ratio = -15.9659464261_dp
1800 8392 : ptable(50)%gyrom_ratio_isotope = 119
1801 : ! Antimony
1802 8392 : ptable(51)%gyrom_ratio = 10.2551487581_dp
1803 8392 : ptable(51)%gyrom_ratio_isotope = 121
1804 : ! Tellurium
1805 8392 : ptable(52)%gyrom_ratio = -13.5454231953_dp
1806 8392 : ptable(52)%gyrom_ratio_isotope = 125
1807 : ! Iodine
1808 8392 : ptable(53)%gyrom_ratio = 8.5777718410_dp
1809 8392 : ptable(53)%gyrom_ratio_isotope = 127
1810 : ! Xenon
1811 8392 : ptable(54)%gyrom_ratio = -11.8603902888_dp
1812 8392 : ptable(54)%gyrom_ratio_isotope = 129
1813 : ! Cesium
1814 8392 : ptable(55)%gyrom_ratio = 5.6233482338_dp
1815 8392 : ptable(55)%gyrom_ratio_isotope = 133
1816 : ! Barium
1817 8392 : ptable(56)%gyrom_ratio = 4.7634278693_dp
1818 8392 : ptable(56)%gyrom_ratio_isotope = 137
1819 : ! Lantanum
1820 8392 : ptable(57)%gyrom_ratio = 6.0611483090_dp
1821 8392 : ptable(57)%gyrom_ratio_isotope = 139
1822 : ! Cerium
1823 8392 : ptable(58)%gyrom_ratio = 0.0_dp
1824 8392 : ptable(58)%gyrom_ratio_isotope = 0
1825 : ! Praseodymium
1826 8392 : ptable(59)%gyrom_ratio = 13.0359039238_dp
1827 8392 : ptable(59)%gyrom_ratio_isotope = 141
1828 : ! Neodymium
1829 8392 : ptable(60)%gyrom_ratio = -2.3188875208_dp
1830 8392 : ptable(60)%gyrom_ratio_isotope = 143
1831 : ! Promethium
1832 8392 : ptable(61)%gyrom_ratio = 5.7502680939_dp
1833 8392 : ptable(61)%gyrom_ratio_isotope = 147
1834 : ! Samarium
1835 8392 : ptable(62)%gyrom_ratio = -1.7745776155_dp
1836 8392 : ptable(62)%gyrom_ratio_isotope = 147
1837 : ! Europium
1838 8392 : ptable(63)%gyrom_ratio = 4.6742215237_dp
1839 8392 : ptable(63)%gyrom_ratio_isotope = 153
1840 : ! Gadolinium
1841 8392 : ptable(64)%gyrom_ratio = -1.7139395822_dp
1842 8392 : ptable(64)%gyrom_ratio_isotope = 157
1843 : ! Terbium
1844 8392 : ptable(65)%gyrom_ratio = 10.2352543902_dp
1845 8392 : ptable(65)%gyrom_ratio_isotope = 159
1846 : ! Dysprosium
1847 8392 : ptable(66)%gyrom_ratio = 2.0515072165_dp
1848 8392 : ptable(66)%gyrom_ratio_isotope = 163
1849 : ! Holmium
1850 8392 : ptable(67)%gyrom_ratio = 9.0877472505_dp
1851 8392 : ptable(67)%gyrom_ratio_isotope = 165
1852 : ! Erbium
1853 8392 : ptable(68)%gyrom_ratio = -1.2279917944_dp
1854 8392 : ptable(68)%gyrom_ratio_isotope = 167
1855 : ! Thulium
1856 8392 : ptable(69)%gyrom_ratio = -3.5300566378_dp
1857 8392 : ptable(69)%gyrom_ratio_isotope = 169
1858 : ! Ytterbium
1859 8392 : ptable(70)%gyrom_ratio = -2.0729931338_dp
1860 8392 : ptable(70)%gyrom_ratio_isotope = 173
1861 : ! Lutetium
1862 8392 : ptable(71)%gyrom_ratio = 4.8625018213_dp
1863 8392 : ptable(71)%gyrom_ratio_isotope = 175
1864 : ! Hafnium
1865 8392 : ptable(72)%gyrom_ratio = 1.7284226820_dp
1866 8392 : ptable(72)%gyrom_ratio_isotope = 177
1867 : ! Tantalum
1868 8392 : ptable(73)%gyrom_ratio = 5.1626680440_dp
1869 8392 : ptable(73)%gyrom_ratio_isotope = 181
1870 : ! Tungsten
1871 8392 : ptable(74)%gyrom_ratio = 1.7956502074_dp
1872 8392 : ptable(74)%gyrom_ratio_isotope = 183
1873 : ! Rhenium
1874 8392 : ptable(75)%gyrom_ratio = 9.8169951998_dp
1875 8392 : ptable(75)%gyrom_ratio_isotope = 187
1876 : ! Osmium
1877 8392 : ptable(76)%gyrom_ratio = 3.3536015524_dp
1878 8392 : ptable(76)%gyrom_ratio_isotope = 189
1879 : ! Iridium
1880 8392 : ptable(77)%gyrom_ratio = 0.8319028875_dp
1881 8392 : ptable(77)%gyrom_ratio_isotope = 193
1882 : ! Platinum
1883 8392 : ptable(78)%gyrom_ratio = 9.2922613524_dp
1884 8392 : ptable(78)%gyrom_ratio_isotope = 195
1885 : ! Gold
1886 8392 : ptable(79)%gyrom_ratio = 0.7528983738_dp
1887 8392 : ptable(79)%gyrom_ratio_isotope = 197
1888 : ! Mercury
1889 8392 : ptable(80)%gyrom_ratio = 7.7123168633_dp
1890 8392 : ptable(80)%gyrom_ratio_isotope = 199
1891 : ! Thallium
1892 8392 : ptable(81)%gyrom_ratio = 24.9748814221_dp
1893 8392 : ptable(81)%gyrom_ratio_isotope = 205
1894 : ! Lead
1895 8392 : ptable(82)%gyrom_ratio = 8.8815779373_dp
1896 8392 : ptable(82)%gyrom_ratio_isotope = 207
1897 : ! Bismuth
1898 8392 : ptable(83)%gyrom_ratio = 6.9630287603_dp
1899 8392 : ptable(83)%gyrom_ratio_isotope = 209
1900 : ! Polonium
1901 8392 : ptable(84)%gyrom_ratio = 11.7774657888_dp
1902 8392 : ptable(84)%gyrom_ratio_isotope = 209
1903 : ! Astatine
1904 8392 : ptable(85)%gyrom_ratio = 0.0_dp
1905 8392 : ptable(85)%gyrom_ratio_isotope = 0
1906 : ! Radon
1907 8392 : ptable(86)%gyrom_ratio = 0.0_dp
1908 8392 : ptable(86)%gyrom_ratio_isotope = 0
1909 : ! Francium
1910 8392 : ptable(87)%gyrom_ratio = 0.0_dp
1911 8392 : ptable(87)%gyrom_ratio_isotope = 0
1912 : ! Radium
1913 8392 : ptable(88)%gyrom_ratio = 0.0_dp
1914 8392 : ptable(88)%gyrom_ratio_isotope = 0
1915 : ! Actinium
1916 8392 : ptable(89)%gyrom_ratio = 5.5704230082_dp
1917 8392 : ptable(89)%gyrom_ratio_isotope = 227
1918 : ! Thorium
1919 8392 : ptable(90)%gyrom_ratio = 0.6366197724_dp
1920 8392 : ptable(90)%gyrom_ratio_isotope = 229
1921 : ! Proctactinium
1922 8392 : ptable(91)%gyrom_ratio = 5.1088736732_dp
1923 8392 : ptable(91)%gyrom_ratio_isotope = 231
1924 : ! Uranium
1925 8392 : ptable(92)%gyrom_ratio = -0.8276057041_dp
1926 8392 : ptable(92)%gyrom_ratio_isotope = 235
1927 : ! Neptunium
1928 8392 : ptable(93)%gyrom_ratio = 4.9338032358_dp
1929 8392 : ptable(93)%gyrom_ratio_isotope = 237
1930 : ! Plutonium
1931 8392 : ptable(94)%gyrom_ratio = 1.5469860469_dp
1932 8392 : ptable(94)%gyrom_ratio_isotope = 239
1933 : ! Americium
1934 8392 : ptable(95)%gyrom_ratio = 2.4509861236_dp
1935 8392 : ptable(95)%gyrom_ratio_isotope = 243
1936 : ! Curium
1937 8392 : ptable(96)%gyrom_ratio = 0.3183098862_dp
1938 8392 : ptable(96)%gyrom_ratio_isotope = 247
1939 : ! No data available
1940 193016 : ptable(97:nelem)%gyrom_ratio = 0.0_dp
1941 193016 : ptable(97:nelem)%gyrom_ratio_isotope = 0
1942 :
1943 8392 : END SUBROUTINE init_gratio
1944 :
1945 : ! **************************************************************************************************
1946 : !> \brief Retrieve the unavailable atomic van der Waals radii from the metallic radii by scaling
1947 : !> these with the factor 1.2 and rounding to two digits
1948 : !> \param r atomic (metallic) input radius
1949 : !> \return r_vdw van der Waals radius
1950 : ! **************************************************************************************************
1951 352464 : PURE FUNCTION scale2vdw(r) RESULT(r_vdw)
1952 :
1953 : REAL(KIND=dp), INTENT(IN) :: r
1954 : REAL(KIND=dp) :: r_vdw
1955 :
1956 352464 : r_vdw = ANINT(120.0_dp*r)/100.0_dp
1957 :
1958 352464 : END FUNCTION scale2vdw
1959 :
1960 0 : END MODULE periodic_table
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