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periodic_table.F
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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! **************************************************************************************************
28MODULE 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
67CONTAINS
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 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 ielem_found = -1
98 symbol_in = symbol
99 CALL uppercase(symbol_in)
100 DO ielem = 0, nelem
101 symb_ielem = ptable(ielem)%symbol
102 CALL uppercase(symb_ielem)
103 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 IF (PRESENT(found)) THEN
111 found = (ielem_found >= 0)
112 ELSE
113 IF (ielem_found < 0) THEN
114 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 IF (ielem_found >= 0) THEN
120 IF (PRESENT(ielement)) ielement = ielem_found
121 IF (PRESENT(number)) number = ptable(ielem_found)%number
122 IF (PRESENT(amass)) amass = ptable(ielem_found)%amass
123 IF (PRESENT(covalent_radius)) covalent_radius = ptable(ielem_found)%covalent_radius
124 IF (PRESENT(metallic_radius)) metallic_radius = ptable(ielem_found)%metallic_radius
125 IF (PRESENT(vdw_radius)) vdw_radius = ptable(ielem_found)%vdw_radius
126 END IF
127
128 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 SUBROUTINE init_periodic_table()
137
138 ! Dummy
139 ptable(0)%symbol = 'X '
140 ptable(0)%name = 'Dummy'
141 ptable(0)%number = 0
142 ptable(0)%amass = z
143 ptable(0)%covalent_radius = z
144 ptable(0)%metallic_radius = z
145 ptable(0)%vdw_radius = z
146 ptable(0)%e_conv(0:3) = (/0, 0, 0, 0/)
147 ptable(0)%eht_param(0:3) = (/z, z, z, z/)
148
149 ! Hydrogen
150 ptable(1)%symbol = 'H '
151 ptable(1)%name = 'Hydrogen'
152 ptable(1)%number = 1
153 ptable(1)%amass = 1.00794_dp
154 ptable(1)%covalent_radius = 0.32_dp
155 ptable(1)%metallic_radius = z
156 ptable(1)%vdw_radius = 1.09_dp ! [2]
157 ptable(1)%e_conv(0:3) = (/1, 0, 0, 0/)
158 ptable(1)%eht_param(0:3) = (/-13.60_dp, z, z, z/)
159
160 ! Helium
161 ptable(2)%symbol = 'He'
162 ptable(2)%name = 'Helium'
163 ptable(2)%number = 2
164 ptable(2)%amass = 4.002602_dp
165 ptable(2)%covalent_radius = 0.93_dp
166 ptable(2)%metallic_radius = z
167 ptable(2)%vdw_radius = 1.40_dp ! [1]
168 ptable(2)%e_conv(0:3) = (/2, 0, 0, 0/)
169 ptable(2)%eht_param(0:3) = (/-23.40_dp, z, z, z/)
170
171 ! Lithium
172 ptable(3)%symbol = 'Li'
173 ptable(3)%name = 'Lithium'
174 ptable(3)%number = 3
175 ptable(3)%amass = 6.941_dp
176 ptable(3)%covalent_radius = 1.23_dp
177 ptable(3)%metallic_radius = 1.52_dp
178 ptable(3)%vdw_radius = 1.82_dp ! [1]
179 ptable(3)%e_conv(0:3) = (/3, 0, 0, 0/)
180 ptable(3)%eht_param(0:3) = (/-5.40_dp, -3.50_dp, z, z/)
181
182 ! Beryllium
183 ptable(4)%symbol = 'Be'
184 ptable(4)%name = 'Beryllium'
185 ptable(4)%number = 4
186 ptable(4)%amass = 9.012182_dp
187 ptable(4)%covalent_radius = 0.90_dp
188 ptable(4)%metallic_radius = 1.12_dp
189 ptable(4)%vdw_radius = 1.53_dp ! [3]
190 ptable(4)%e_conv(0:3) = (/4, 0, 0, 0/)
191 ptable(4)%eht_param(0:3) = (/-10.00_dp, -6.00_dp, z, z/)
192
193 ! Boron
194 ptable(5)%symbol = 'B '
195 ptable(5)%name = 'Boron'
196 ptable(5)%number = 5
197 ptable(5)%amass = 10.811_dp
198 ptable(5)%covalent_radius = 0.82_dp
199 ptable(5)%metallic_radius = z
200 ptable(5)%vdw_radius = 1.92_dp ! [3]
201 ptable(5)%e_conv(0:3) = (/4, 1, 0, 0/)
202 ptable(5)%eht_param(0:3) = (/-15.20_dp, -8.50_dp, z, z/)
203
204 ! Carbon
205 ptable(6)%symbol = 'C '
206 ptable(6)%name = 'Carbon'
207 ptable(6)%number = 6
208 ptable(6)%amass = 12.0107_dp
209 ptable(6)%covalent_radius = 0.77_dp
210 ptable(6)%metallic_radius = z
211 ptable(6)%vdw_radius = 1.70_dp ! [1]
212 ptable(6)%e_conv(0:3) = (/4, 2, 0, 0/)
213 ptable(6)%eht_param(0:3) = (/-21.40_dp, -11.40_dp, z, z/)
214
215 ! Nitrogen
216 ptable(7)%symbol = 'N '
217 ptable(7)%name = 'Nitrogen'
218 ptable(7)%number = 7
219 ptable(7)%amass = 14.0067_dp
220 ptable(7)%covalent_radius = 0.75_dp
221 ptable(7)%metallic_radius = z
222 ptable(7)%vdw_radius = 1.55_dp ! [1]
223 ptable(7)%e_conv(0:3) = (/4, 3, 0, 0/)
224 ptable(7)%eht_param(0:3) = (/-26.00_dp, -13.40_dp, z, z/)
225
226 ! Oxygen
227 ptable(8)%symbol = 'O '
228 ptable(8)%name = 'Oxygen'
229 ptable(8)%number = 8
230 ptable(8)%amass = 15.9994_dp
231 ptable(8)%covalent_radius = 0.73_dp
232 ptable(8)%metallic_radius = z
233 ptable(8)%vdw_radius = 1.52_dp ! [1]
234 ptable(8)%e_conv(0:3) = (/4, 4, 0, 0/)
235 ptable(8)%eht_param(0:3) = (/-32.30_dp, -14.80_dp, z, z/)
236
237 ! Fluorine
238 ptable(9)%symbol = 'F '
239 ptable(9)%name = 'Fluorine'
240 ptable(9)%number = 9
241 ptable(9)%amass = 18.9984032_dp
242 ptable(9)%covalent_radius = 0.72_dp
243 ptable(9)%metallic_radius = z
244 ptable(9)%vdw_radius = 1.47_dp ! [1]
245 ptable(9)%e_conv(0:3) = (/4, 5, 0, 0/)
246 ptable(9)%eht_param(0:3) = (/-40.00_dp, -18.10_dp, z, z/)
247
248 ! Neon
249 ptable(10)%symbol = 'Ne'
250 ptable(10)%name = 'Neon'
251 ptable(10)%number = 10
252 ptable(10)%amass = 20.1797_dp
253 ptable(10)%covalent_radius = 0.71_dp
254 ptable(10)%metallic_radius = z
255 ptable(10)%vdw_radius = 1.54_dp ! [1]
256 ptable(10)%e_conv(0:3) = (/4, 6, 0, 0/)
257 ptable(10)%eht_param(0:3) = (/-43.20_dp, -20.00_dp, z, z/)
258
259 ! Sodium
260 ptable(11)%symbol = 'Na'
261 ptable(11)%name = 'Sodium'
262 ptable(11)%number = 11
263 ptable(11)%amass = 22.98976928_dp
264 ptable(11)%covalent_radius = 1.54_dp
265 ptable(11)%metallic_radius = 1.86_dp
266 ptable(11)%vdw_radius = 2.27_dp ! [1]
267 ptable(11)%e_conv(0:3) = (/5, 6, 0, 0/)
268 ptable(11)%eht_param(0:3) = (/-5.10_dp, -3.00_dp, z, z/)
269
270 ! Magnesium
271 ptable(12)%symbol = 'Mg'
272 ptable(12)%name = 'Magnesium'
273 ptable(12)%number = 12
274 ptable(12)%amass = 24.305_dp
275 ptable(12)%covalent_radius = 1.36_dp
276 ptable(12)%metallic_radius = 1.60_dp
277 ptable(12)%vdw_radius = 1.73_dp ! [1]
278 ptable(12)%e_conv(0:3) = (/6, 6, 0, 0/)
279 ptable(12)%eht_param(0:3) = (/-9.00_dp, -4.50_dp, z, z/)
280
281 ! Aluminium
282 ptable(13)%symbol = 'Al'
283 ptable(13)%name = 'Aluminium'
284 ptable(13)%number = 13
285 ptable(13)%amass = 26.9815386_dp
286 ptable(13)%covalent_radius = 1.18_dp
287 ptable(13)%metallic_radius = 1.43_dp
288 ptable(13)%vdw_radius = 1.84_dp ! [3]
289 ptable(13)%e_conv(0:3) = (/6, 7, 0, 0/)
290 ptable(13)%eht_param(0:3) = (/-12.30_dp, -6.50_dp, z, z/)
291
292 ! Silicon
293 ptable(14)%symbol = 'Si'
294 ptable(14)%name = 'Silicon'
295 ptable(14)%number = 14
296 ptable(14)%amass = 28.0855_dp
297 ptable(14)%covalent_radius = 1.11_dp
298 ptable(14)%metallic_radius = z
299 ptable(14)%vdw_radius = 2.10_dp ! [1]
300 ptable(14)%e_conv(0:3) = (/6, 8, 0, 0/)
301 ptable(14)%eht_param(0:3) = (/-17.30_dp, -9.20_dp, z, z/)
302
303 ! Phosphorus
304 ptable(15)%symbol = 'P '
305 ptable(15)%name = 'Phosphorus'
306 ptable(15)%number = 15
307 ptable(15)%amass = 30.973762_dp
308 ptable(15)%covalent_radius = 1.06_dp
309 ptable(15)%metallic_radius = z
310 ptable(15)%vdw_radius = 1.80_dp ! [1]
311 ptable(15)%e_conv(0:3) = (/6, 9, 0, 0/)
312 ptable(15)%eht_param(0:3) = (/-18.60_dp, -14.00_dp, z, z/)
313
314 ! Sulfur
315 ptable(16)%symbol = 'S '
316 ptable(16)%name = 'Sulfur'
317 ptable(16)%number = 16
318 ptable(16)%amass = 32.065_dp
319 ptable(16)%covalent_radius = 1.02_dp
320 ptable(16)%metallic_radius = z
321 ptable(16)%vdw_radius = 1.80_dp ! [1]
322 ptable(16)%e_conv(0:3) = (/6, 10, 0, 0/)
323 ptable(16)%eht_param(0:3) = (/-20.00_dp, -11.00_dp, z, z/)
324
325 ! Chlorine
326 ptable(17)%symbol = 'Cl'
327 ptable(17)%name = 'Chlorine'
328 ptable(17)%number = 17
329 ptable(17)%amass = 35.453_dp
330 ptable(17)%covalent_radius = 0.99_dp
331 ptable(17)%metallic_radius = z
332 ptable(17)%vdw_radius = 1.75_dp ! [1]
333 ptable(17)%e_conv(0:3) = (/6, 11, 0, 0/)
334 ptable(17)%eht_param(0:3) = (/-26.30_dp, -14.20_dp, z, z/)
335
336 ! Argon
337 ptable(18)%symbol = 'Ar'
338 ptable(18)%name = 'Argon'
339 ptable(18)%number = 18
340 ptable(18)%amass = 39.948_dp
341 ptable(18)%covalent_radius = 0.98_dp
342 ptable(18)%metallic_radius = z
343 ptable(18)%vdw_radius = 1.88_dp ! [1]
344 ptable(18)%e_conv(0:3) = (/6, 12, 0, 0/)
345 ptable(18)%eht_param(0:3) = (/z, z, z, z/)
346
347 ! Potassium
348 ptable(19)%symbol = 'K '
349 ptable(19)%name = 'Potassium'
350 ptable(19)%number = 19
351 ptable(19)%amass = 39.0983_dp
352 ptable(19)%covalent_radius = 2.03_dp
353 ptable(19)%metallic_radius = 2.27_dp
354 ptable(19)%vdw_radius = 2.75_dp ! [1]
355 ptable(19)%e_conv(0:3) = (/7, 12, 0, 0/)
356 ptable(19)%eht_param(0:3) = (/-4.34_dp, -2.73_dp, z, z/)
357
358 ! Calcium
359 ptable(20)%symbol = 'Ca'
360 ptable(20)%name = 'Calcium'
361 ptable(20)%number = 20
362 ptable(20)%amass = 40.078_dp
363 ptable(20)%covalent_radius = 1.74_dp
364 ptable(20)%metallic_radius = 1.97_dp
365 ptable(20)%vdw_radius = 2.31_dp ! [3]
366 ptable(20)%e_conv(0:3) = (/8, 12, 0, 0/)
367 ptable(20)%eht_param(0:3) = (/-7.00_dp, -4.00_dp, z, z/)
368
369 ! Scandium
370 ptable(21)%symbol = 'Sc'
371 ptable(21)%name = 'Scandium'
372 ptable(21)%number = 21
373 ptable(21)%amass = 44.955912_dp
374 ptable(21)%covalent_radius = 1.44_dp
375 ptable(21)%metallic_radius = 1.62_dp
376 ptable(21)%vdw_radius = 2.11_dp ! [3]
377 ptable(21)%e_conv(0:3) = (/8, 12, 1, 0/)
378 ptable(21)%eht_param(0:3) = (/-8.87_dp, -2.75_dp, -8.51_dp, z/)
379
380 ! Titanium
381 ptable(22)%symbol = 'Ti'
382 ptable(22)%name = 'Titanium'
383 ptable(22)%number = 22
384 ptable(22)%amass = 47.867_dp
385 ptable(22)%covalent_radius = 1.32_dp
386 ptable(22)%metallic_radius = 1.47_dp
387 ptable(22)%vdw_radius = scale2vdw(ptable(22)%metallic_radius)
388 ptable(22)%e_conv(0:3) = (/8, 12, 2, 0/)
389 ptable(22)%eht_param(0:3) = (/-8.97_dp, -5.44_dp, -10.81_dp, z/)
390
391 ! Vanadium
392 ptable(23)%symbol = 'V '
393 ptable(23)%name = 'Vanadium'
394 ptable(23)%number = 23
395 ptable(23)%amass = 50.9415_dp
396 ptable(23)%covalent_radius = 1.22_dp
397 ptable(23)%metallic_radius = 1.34_dp
398 ptable(23)%vdw_radius = scale2vdw(ptable(23)%metallic_radius)
399 ptable(23)%e_conv(0:3) = (/8, 12, 3, 0/)
400 ptable(23)%eht_param(0:3) = (/-8.81_dp, -5.52_dp, -11.00_dp, z/)
401
402 ! Chromium
403 ptable(24)%symbol = 'Cr'
404 ptable(24)%name = 'Chromium'
405 ptable(24)%number = 24
406 ptable(24)%amass = 51.9961_dp
407 ptable(24)%covalent_radius = 1.18_dp
408 ptable(24)%metallic_radius = 1.28_dp
409 ptable(24)%vdw_radius = scale2vdw(ptable(24)%metallic_radius)
410 ptable(24)%e_conv(0:3) = (/7, 12, 5, 0/)
411 ptable(24)%eht_param(0:3) = (/-8.66_dp, -5.24_dp, -11.22_dp, z/)
412
413 ! Manganese
414 ptable(25)%symbol = 'Mn'
415 ptable(25)%name = 'Manganese'
416 ptable(25)%number = 25
417 ptable(25)%amass = 54.938045_dp
418 ptable(25)%covalent_radius = 1.17_dp
419 ptable(25)%metallic_radius = 1.27_dp
420 ptable(25)%vdw_radius = scale2vdw(ptable(25)%metallic_radius)
421 ptable(25)%e_conv(0:3) = (/8, 12, 5, 0/)
422 ptable(25)%eht_param(0:3) = (/-9.75_dp, -5.89_dp, -11.67_dp, z/)
423
424 ! Iron
425 ptable(26)%symbol = 'Fe'
426 ptable(26)%name = 'Iron'
427 ptable(26)%number = 26
428 ptable(26)%amass = 55.845_dp
429 ptable(26)%covalent_radius = 1.17_dp
430 ptable(26)%metallic_radius = 1.26_dp
431 ptable(26)%vdw_radius = scale2vdw(ptable(26)%metallic_radius)
432 ptable(26)%e_conv(0:3) = (/8, 12, 6, 0/)
433 ptable(26)%eht_param(0:3) = (/-9.10_dp, -5.32_dp, -12.60_dp, z/)
434
435 ! Cobalt
436 ptable(27)%symbol = 'Co'
437 ptable(27)%name = 'Cobalt'
438 ptable(27)%number = 27
439 ptable(27)%amass = 58.933195_dp
440 ptable(27)%covalent_radius = 1.16_dp
441 ptable(27)%metallic_radius = 1.25_dp
442 ptable(27)%vdw_radius = scale2vdw(ptable(27)%metallic_radius)
443 ptable(27)%e_conv(0:3) = (/8, 12, 7, 0/)
444 ptable(27)%eht_param(0:3) = (/-9.21_dp, -5.29_dp, -13.18_dp, z/)
445
446 ! Nickel
447 ptable(28)%symbol = 'Ni'
448 ptable(28)%name = 'Nickel'
449 ptable(28)%number = 28
450 ptable(28)%amass = 58.6934_dp
451 ptable(28)%covalent_radius = 1.15_dp
452 ptable(28)%metallic_radius = 1.24_dp
453 ptable(28)%vdw_radius = 1.63_dp ! [1]
454 ptable(28)%e_conv(0:3) = (/8, 12, 8, 0/)
455 ptable(28)%eht_param(0:3) = (/-9.17_dp, -5.15_dp, -13.49_dp, z/)
456
457 ! Copper
458 ptable(29)%symbol = 'Cu'
459 ptable(29)%name = 'Copper'
460 ptable(29)%number = 29
461 ptable(29)%amass = 63.546_dp
462 ptable(29)%covalent_radius = 1.17_dp
463 ptable(29)%metallic_radius = 1.28_dp
464 ptable(29)%vdw_radius = 1.40_dp ! [1]
465 ptable(29)%e_conv(0:3) = (/7, 12, 10, 0/)
466 ptable(29)%eht_param(0:3) = (/-11.40_dp, -6.06_dp, -14.00_dp, z/)
467
468 ! Zinc
469 ptable(30)%symbol = 'Zn'
470 ptable(30)%name = 'Zinc'
471 ptable(30)%number = 30
472 ptable(30)%amass = 65.38_dp
473 ptable(30)%covalent_radius = 1.25_dp
474 ptable(30)%metallic_radius = 1.34_dp
475 ptable(30)%vdw_radius = 1.39_dp ! [1]
476 ptable(30)%e_conv(0:3) = (/8, 12, 10, 0/)
477 ptable(30)%eht_param(0:3) = (/-12.41_dp, -6.53_dp, z, z/)
478
479 ! Gallium
480 ptable(31)%symbol = 'Ga'
481 ptable(31)%name = 'Gallium'
482 ptable(31)%number = 31
483 ptable(31)%amass = 69.723_dp
484 ptable(31)%covalent_radius = 1.26_dp
485 ptable(31)%metallic_radius = 1.35_dp
486 ptable(31)%vdw_radius = 1.87_dp ! [1]
487 ptable(31)%e_conv(0:3) = (/8, 13, 10, 0/)
488 ptable(31)%eht_param(0:3) = (/-14.58_dp, -6.75_dp, z, z/)
489
490 ! Germanium
491 ptable(32)%symbol = 'Ge'
492 ptable(32)%name = 'Germanium'
493 ptable(32)%number = 32
494 ptable(32)%amass = 72.64_dp
495 ptable(32)%covalent_radius = 1.22_dp
496 ptable(32)%metallic_radius = z
497 ptable(32)%vdw_radius = 2.11_dp ! [3]
498 ptable(32)%e_conv(0:3) = (/8, 14, 10, 0/)
499 ptable(32)%eht_param(0:3) = (/-16.00_dp, -9.00_dp, z, z/)
500
501 ! Arsenic
502 ptable(33)%symbol = 'As'
503 ptable(33)%name = 'Arsenic'
504 ptable(33)%number = 33
505 ptable(33)%amass = 74.9216_dp
506 ptable(33)%covalent_radius = 1.20_dp
507 ptable(33)%metallic_radius = z
508 ptable(33)%vdw_radius = 1.85_dp ! [1]
509 ptable(33)%e_conv(0:3) = (/8, 15, 10, 0/)
510 ptable(33)%eht_param(0:3) = (/-16.22_dp, -12.16_dp, z, z/)
511
512 ! Selenium
513 ptable(34)%symbol = 'Se'
514 ptable(34)%name = 'Selenium'
515 ptable(34)%number = 34
516 ptable(34)%amass = 78.96_dp
517 ptable(34)%covalent_radius = 1.16_dp
518 ptable(34)%metallic_radius = z
519 ptable(34)%vdw_radius = 1.90_dp ! [1]
520 ptable(34)%e_conv(0:3) = (/8, 16, 10, 0/)
521 ptable(34)%eht_param(0:3) = (/-20.50_dp, -14.40_dp, z, z/)
522
523 ! Bromine
524 ptable(35)%symbol = 'Br'
525 ptable(35)%name = 'Bromine'
526 ptable(35)%number = 35
527 ptable(35)%amass = 79.904_dp
528 ptable(35)%covalent_radius = 1.14_dp
529 ptable(35)%metallic_radius = z
530 ptable(35)%vdw_radius = 1.85_dp ! [1]
531 ptable(35)%e_conv(0:3) = (/8, 17, 10, 0/)
532 ptable(35)%eht_param(0:3) = (/-22.07_dp, -13.10_dp, z, z/)
533
534 ! Krypton
535 ptable(36)%symbol = 'Kr'
536 ptable(36)%name = 'Krypton'
537 ptable(36)%number = 36
538 ptable(36)%amass = 83.798_dp
539 ptable(36)%covalent_radius = 1.12_dp
540 ptable(36)%metallic_radius = z
541 ptable(36)%vdw_radius = 2.02_dp ! [1]
542 ptable(36)%e_conv(0:3) = (/8, 18, 10, 0/)
543 ptable(36)%eht_param(0:3) = (/z, z, z, z/)
544
545 ! Rubidium
546 ptable(37)%symbol = 'Rb'
547 ptable(37)%name = 'Rubidium'
548 ptable(37)%number = 37
549 ptable(37)%amass = 85.4678_dp
550 ptable(37)%covalent_radius = 2.16_dp
551 ptable(37)%metallic_radius = 2.48_dp
552 ptable(37)%vdw_radius = 3.03_dp ! [3]
553 ptable(37)%e_conv(0:3) = (/9, 18, 10, 0/)
554 ptable(37)%eht_param(0:3) = (/-4.18_dp, -2.60_dp, z, z/)
555
556 ! Strontium
557 ptable(38)%symbol = 'Sr'
558 ptable(38)%name = 'Strontium'
559 ptable(38)%number = 38
560 ptable(38)%amass = 87.62_dp
561 ptable(38)%covalent_radius = 1.91_dp
562 ptable(38)%metallic_radius = 2.15_dp
563 ptable(38)%vdw_radius = 2.49_dp ! [3]
564 ptable(38)%e_conv(0:3) = (/10, 18, 10, 0/)
565 ptable(38)%eht_param(0:3) = (/-6.62_dp, -3.92_dp, z, z/)
566
567 ! Yttrium
568 ptable(39)%symbol = 'Y '
569 ptable(39)%name = 'Yttrium'
570 ptable(39)%number = 39
571 ptable(39)%amass = 88.90585_dp
572 ptable(39)%covalent_radius = 1.62_dp
573 ptable(39)%metallic_radius = 1.80_dp
574 ptable(39)%vdw_radius = scale2vdw(ptable(39)%metallic_radius)
575 ptable(39)%e_conv(0:3) = (/10, 18, 11, 0/)
576 ptable(39)%eht_param(0:3) = (/z, z, z, z/)
577
578 ! Zirconium
579 ptable(40)%symbol = 'Zr'
580 ptable(40)%name = 'Zirconium'
581 ptable(40)%number = 40
582 ptable(40)%amass = 91.224_dp
583 ptable(40)%covalent_radius = 1.45_dp
584 ptable(40)%metallic_radius = 1.60_dp
585 ptable(40)%vdw_radius = scale2vdw(ptable(40)%metallic_radius)
586 ptable(40)%e_conv(0:3) = (/10, 18, 12, 0/)
587 ptable(40)%eht_param(0:3) = (/-8.00_dp, -5.40_dp, -10.20_dp, z/)
588
589 ! Niobium
590 ptable(41)%symbol = 'Nb'
591 ptable(41)%name = 'Niobium'
592 ptable(41)%number = 41
593 ptable(41)%amass = 92.90638_dp
594 ptable(41)%covalent_radius = 1.34_dp
595 ptable(41)%metallic_radius = 1.46_dp
596 ptable(41)%vdw_radius = scale2vdw(ptable(41)%metallic_radius)
597 ptable(41)%e_conv(0:3) = (/9, 18, 14, 0/)
598 ptable(41)%eht_param(0:3) = (/-10.10_dp, -6.86_dp, -12.10_dp, z/)
599
600 ! Molybdenum
601 ptable(42)%symbol = 'Mo'
602 ptable(42)%name = 'Molybdenum'
603 ptable(42)%number = 42
604 ptable(42)%amass = 95.96_dp
605 ptable(42)%covalent_radius = 1.30_dp
606 ptable(42)%metallic_radius = 1.39_dp
607 ptable(42)%vdw_radius = scale2vdw(ptable(42)%metallic_radius)
608 ptable(42)%e_conv(0:3) = (/9, 18, 15, 0/)
609 ptable(42)%eht_param(0:3) = (/-8.34_dp, -5.25_dp, -10.50_dp, z/)
610
611 ! Technetium
612 ptable(43)%symbol = 'Tc'
613 ptable(43)%name = 'Technetium'
614 ptable(43)%number = 43
615 ptable(43)%amass = 97.9072_dp ! (98)
616 ptable(43)%covalent_radius = 1.27_dp
617 ptable(43)%metallic_radius = 1.36_dp
618 ptable(43)%vdw_radius = scale2vdw(ptable(43)%metallic_radius)
619 ptable(43)%e_conv(0:3) = (/10, 18, 15, 0/)
620 ptable(43)%eht_param(0:3) = (/-10.07_dp, -5.40_dp, -12.82_dp, z/)
621
622 ! Ruthenium
623 ptable(44)%symbol = 'Ru'
624 ptable(44)%name = 'Ruthenium'
625 ptable(44)%number = 44
626 ptable(44)%amass = 101.07_dp
627 ptable(44)%covalent_radius = 1.25_dp
628 ptable(44)%metallic_radius = 1.34_dp
629 ptable(44)%vdw_radius = scale2vdw(ptable(44)%metallic_radius)
630 ptable(44)%e_conv(0:3) = (/9, 18, 17, 0/)
631 ptable(44)%eht_param(0:3) = (/-10.40_dp, -6.87_dp, -14.90_dp, z/)
632
633 ! Rhodium
634 ptable(45)%symbol = 'Rh'
635 ptable(45)%name = 'Rhodium'
636 ptable(45)%number = 45
637 ptable(45)%amass = 102.9055_dp
638 ptable(45)%covalent_radius = 1.25_dp
639 ptable(45)%metallic_radius = 1.34_dp
640 ptable(45)%vdw_radius = scale2vdw(ptable(45)%metallic_radius)
641 ptable(45)%e_conv(0:3) = (/9, 18, 18, 0/)
642 ptable(45)%eht_param(0:3) = (/-8.09_dp, -4.57_dp, -12.50_dp, z/)
643
644 ! Palladium
645 ptable(46)%symbol = 'Pd'
646 ptable(46)%name = 'Palladium'
647 ptable(46)%number = 46
648 ptable(46)%amass = 106.42_dp
649 ptable(46)%covalent_radius = 1.28_dp
650 ptable(46)%metallic_radius = 1.37_dp
651 ptable(46)%vdw_radius = 1.63_dp ! [1]
652 ptable(46)%e_conv(0:3) = (/8, 18, 20, 0/)
653 ptable(46)%eht_param(0:3) = (/-7.32_dp, -3.75_dp, -12.02_dp, z/)
654
655 ! Silver
656 ptable(47)%symbol = 'Ag'
657 ptable(47)%name = 'Silver'
658 ptable(47)%number = 47
659 ptable(47)%amass = 107.8682_dp
660 ptable(47)%covalent_radius = 1.34_dp
661 ptable(47)%metallic_radius = 1.44_dp
662 ptable(47)%vdw_radius = 1.72_dp ! [1]
663 ptable(47)%e_conv(0:3) = (/9, 18, 20, 0/)
664 ptable(47)%eht_param(0:3) = (/z, z, z, z/)
665
666 ! Cadmium
667 ptable(48)%symbol = 'Cd'
668 ptable(48)%name = 'Cadmium'
669 ptable(48)%number = 48
670 ptable(48)%amass = 112.411_dp
671 ptable(48)%covalent_radius = 1.48_dp
672 ptable(48)%metallic_radius = 1.51_dp
673 ptable(48)%vdw_radius = 1.58_dp ! [1]
674 ptable(48)%e_conv(0:3) = (/10, 18, 20, 0/)
675 ptable(48)%eht_param(0:3) = (/z, z, z, z/)
676
677 ! Indium
678 ptable(49)%symbol = 'In'
679 ptable(49)%name = 'Indium'
680 ptable(49)%number = 49
681 ptable(49)%amass = 114.818_dp
682 ptable(49)%covalent_radius = 1.44_dp
683 ptable(49)%metallic_radius = 1.67_dp
684 ptable(49)%vdw_radius = 1.93_dp ! [1]
685 ptable(49)%e_conv(0:3) = (/10, 19, 20, 0/)
686 ptable(49)%eht_param(0:3) = (/-12.60_dp, -6.19_dp, z, z/)
687
688 ! Tin
689 ptable(50)%symbol = 'Sn'
690 ptable(50)%name = 'Tin'
691 ptable(50)%number = 50
692 ptable(50)%amass = 118.71_dp
693 ptable(50)%covalent_radius = 1.41_dp
694 ptable(50)%metallic_radius = z
695 ptable(50)%vdw_radius = 2.17_dp ! [1]
696 ptable(50)%e_conv(0:3) = (/10, 20, 20, 0/)
697 ptable(50)%eht_param(0:3) = (/-16.16_dp, -8.32_dp, z, z/)
698
699 ! Antimony
700 ptable(51)%symbol = 'Sb'
701 ptable(51)%name = 'Antimony'
702 ptable(51)%number = 51
703 ptable(51)%amass = 121.76_dp
704 ptable(51)%covalent_radius = 1.40_dp
705 ptable(51)%metallic_radius = z
706 ptable(51)%vdw_radius = 2.06_dp ! [3]
707 ptable(51)%e_conv(0:3) = (/10, 21, 20, 0/)
708 ptable(51)%eht_param(0:3) = (/-18.80_dp, -11.70_dp, z, z/)
709
710 ! Tellurium
711 ptable(52)%symbol = 'Te'
712 ptable(52)%name = 'Tellurium'
713 ptable(52)%number = 52
714 ptable(52)%amass = 127.6_dp
715 ptable(52)%covalent_radius = 1.36_dp
716 ptable(52)%metallic_radius = z
717 ptable(52)%vdw_radius = 2.06_dp ! [1]
718 ptable(52)%e_conv(0:3) = (/10, 22, 20, 0/)
719 ptable(52)%eht_param(0:3) = (/-20.80_dp, -13.20_dp, z, z/)
720
721 ! Iodine
722 ptable(53)%symbol = 'I '
723 ptable(53)%name = 'Iodine'
724 ptable(53)%number = 53
725 ptable(53)%amass = 126.90447_dp
726 ptable(53)%covalent_radius = 1.33_dp
727 ptable(53)%metallic_radius = z
728 ptable(53)%vdw_radius = 1.98_dp ! [1]
729 ptable(53)%e_conv(0:3) = (/10, 23, 20, 0/)
730 ptable(53)%eht_param(0:3) = (/-18.00_dp, -12.70_dp, z, z/)
731
732 ! Xenon
733 ptable(54)%symbol = 'Xe'
734 ptable(54)%name = 'Xenon'
735 ptable(54)%number = 54
736 ptable(54)%amass = 131.293_dp
737 ptable(54)%covalent_radius = 1.31_dp
738 ptable(54)%metallic_radius = z
739 ptable(54)%vdw_radius = 2.16_dp ! [1]
740 ptable(54)%e_conv(0:3) = (/10, 24, 20, 0/)
741 ptable(54)%eht_param(0:3) = (/z, z, z, z/)
742
743 ! Cesium
744 ptable(55)%symbol = 'Cs'
745 ptable(55)%name = 'Cesium'
746 ptable(55)%number = 55
747 ptable(55)%amass = 132.9054519_dp
748 ptable(55)%covalent_radius = 2.35_dp
749 ptable(55)%metallic_radius = 2.65_dp
750 ptable(55)%vdw_radius = 3.43_dp ! [3]
751 ptable(55)%e_conv(0:3) = (/11, 24, 20, 0/)
752 ptable(55)%eht_param(0:3) = (/-3.88_dp, -2.49_dp, z, z/)
753
754 ! Barium
755 ptable(56)%symbol = 'Ba'
756 ptable(56)%name = 'Barium'
757 ptable(56)%number = 56
758 ptable(56)%amass = 137.327_dp
759 ptable(56)%covalent_radius = 1.98_dp
760 ptable(56)%metallic_radius = 2.22_dp
761 ptable(56)%vdw_radius = 2.68_dp ! [3]
762 ptable(56)%e_conv(0:3) = (/12, 24, 20, 0/)
763 ptable(56)%eht_param(0:3) = (/z, z, z, z/)
764
765 ! Lanthanum
766 ptable(57)%symbol = 'La'
767 ptable(57)%name = 'Lanthanum'
768 ptable(57)%number = 57
769 ptable(57)%amass = 138.90547_dp
770 ptable(57)%covalent_radius = 1.69_dp
771 ptable(57)%metallic_radius = 1.87_dp
772 ptable(57)%vdw_radius = scale2vdw(ptable(57)%metallic_radius)
773 ptable(57)%e_conv(0:3) = (/12, 24, 21, 0/)
774 ptable(57)%eht_param(0:3) = (/-7.67_dp, -5.01_dp, -8.21_dp, z/)
775
776 ! Cerium
777 ptable(58)%symbol = 'Ce'
778 ptable(58)%name = 'Cerium'
779 ptable(58)%number = 58
780 ptable(58)%amass = 140.116_dp
781 ptable(58)%covalent_radius = 1.65_dp
782 ptable(58)%metallic_radius = 1.818_dp
783 ptable(58)%vdw_radius = scale2vdw(ptable(58)%metallic_radius)
784 ptable(58)%e_conv(0:3) = (/12, 24, 21, 1/)
785 ptable(58)%eht_param(0:3) = (/z, z, z, z/)
786
787 ! Praseodymium
788 ptable(59)%symbol = 'Pr'
789 ptable(59)%name = 'Praseodymium'
790 ptable(59)%number = 59
791 ptable(59)%amass = 140.90765_dp
792 ptable(59)%covalent_radius = 1.65_dp
793 ptable(59)%metallic_radius = 1.824_dp
794 ptable(59)%vdw_radius = scale2vdw(ptable(59)%metallic_radius)
795 ptable(59)%e_conv(0:3) = (/12, 24, 20, 3/)
796 ptable(59)%eht_param(0:3) = (/z, z, z, z/)
797
798 ! Neodymium
799 ptable(60)%symbol = 'Nd'
800 ptable(60)%name = 'Neodymium'
801 ptable(60)%number = 60
802 ptable(60)%amass = 144.242_dp
803 ptable(60)%covalent_radius = 1.64_dp
804 ptable(60)%metallic_radius = 1.814_dp
805 ptable(60)%vdw_radius = scale2vdw(ptable(60)%metallic_radius)
806 ptable(60)%e_conv(0:3) = (/12, 24, 20, 4/)
807 ptable(60)%eht_param(0:3) = (/z, z, z, z/)
808
809 ! Promethium
810 ptable(61)%symbol = 'Pm'
811 ptable(61)%name = 'Promethium'
812 ptable(61)%number = 61
813 ptable(61)%amass = 144.9127_dp ! (145)
814 ptable(61)%covalent_radius = 1.63_dp
815 ptable(61)%metallic_radius = 1.834_dp
816 ptable(61)%vdw_radius = scale2vdw(ptable(61)%metallic_radius)
817 ptable(61)%e_conv(0:3) = (/12, 24, 20, 5/)
818 ptable(61)%eht_param(0:3) = (/z, z, z, z/)
819
820 ! Samarium
821 ptable(62)%symbol = 'Sm'
822 ptable(62)%name = 'Samarium'
823 ptable(62)%number = 62
824 ptable(62)%amass = 150.36_dp
825 ptable(62)%covalent_radius = 1.62_dp
826 ptable(62)%metallic_radius = 1.804_dp
827 ptable(62)%vdw_radius = scale2vdw(ptable(62)%metallic_radius)
828 ptable(62)%e_conv(0:3) = (/12, 24, 20, 6/)
829 ptable(62)%eht_param(0:3) = (/-4.86_dp, -4.86_dp, -6.06_dp, -11.28_dp/)
830
831 ! Europium
832 ptable(63)%symbol = 'Eu'
833 ptable(63)%name = 'Europium'
834 ptable(63)%number = 63
835 ptable(63)%amass = 151.964_dp
836 ptable(63)%covalent_radius = 1.85_dp
837 ptable(63)%metallic_radius = 1.804_dp
838 ptable(63)%vdw_radius = scale2vdw(ptable(63)%metallic_radius)
839 ptable(63)%e_conv(0:3) = (/12, 24, 20, 7/)
840 ptable(63)%eht_param(0:3) = (/z, z, z, z/)
841
842 ! Gadolinium
843 ptable(64)%symbol = 'Gd'
844 ptable(64)%name = 'Gadolinium'
845 ptable(64)%number = 64
846 ptable(64)%amass = 157.25_dp
847 ptable(64)%covalent_radius = 1.61_dp
848 ptable(64)%metallic_radius = 1.804_dp
849 ptable(64)%vdw_radius = scale2vdw(ptable(64)%metallic_radius)
850 ptable(64)%e_conv(0:3) = (/12, 24, 21, 7/)
851 ptable(64)%eht_param(0:3) = (/z, z, z, z/)
852
853 ! Terbium
854 ptable(65)%symbol = 'Tb'
855 ptable(65)%name = 'Terbium'
856 ptable(65)%number = 65
857 ptable(65)%amass = 158.92535_dp
858 ptable(65)%covalent_radius = 1.59_dp
859 ptable(65)%metallic_radius = 1.773_dp
860 ptable(65)%vdw_radius = scale2vdw(ptable(65)%metallic_radius)
861 ptable(65)%e_conv(0:3) = (/12, 24, 20, 9/)
862 ptable(65)%eht_param(0:3) = (/z, z, z, z/)
863
864 ! Dysprosium
865 ptable(66)%symbol = 'Dy'
866 ptable(66)%name = 'Dysprosium'
867 ptable(66)%number = 66
868 ptable(66)%amass = 162.5_dp
869 ptable(66)%covalent_radius = 1.59_dp
870 ptable(66)%metallic_radius = 1.781_dp
871 ptable(66)%vdw_radius = scale2vdw(ptable(66)%metallic_radius)
872 ptable(66)%e_conv(0:3) = (/12, 24, 20, 10/)
873 ptable(66)%eht_param(0:3) = (/z, z, z, z/)
874
875 ! Holmium
876 ptable(67)%symbol = 'Ho'
877 ptable(67)%name = 'Holmium'
878 ptable(67)%number = 67
879 ptable(67)%amass = 164.93032_dp
880 ptable(67)%covalent_radius = 1.58_dp
881 ptable(67)%metallic_radius = 1.762_dp
882 ptable(67)%vdw_radius = scale2vdw(ptable(67)%metallic_radius)
883 ptable(67)%e_conv(0:3) = (/12, 24, 20, 11/)
884 ptable(67)%eht_param(0:3) = (/z, z, z, z/)
885
886 ! Erbium
887 ptable(68)%symbol = 'Er'
888 ptable(68)%name = 'Erbium'
889 ptable(68)%number = 68
890 ptable(68)%amass = 167.259_dp
891 ptable(68)%covalent_radius = 1.57_dp
892 ptable(68)%metallic_radius = 1.761_dp
893 ptable(68)%vdw_radius = scale2vdw(ptable(68)%metallic_radius)
894 ptable(68)%e_conv(0:3) = (/12, 24, 20, 12/)
895 ptable(68)%eht_param(0:3) = (/z, z, z, z/)
896
897 ! Thulium
898 ptable(69)%symbol = 'Tm'
899 ptable(69)%name = 'Thulium'
900 ptable(69)%number = 69
901 ptable(69)%amass = 168.93421_dp
902 ptable(69)%covalent_radius = 1.56_dp
903 ptable(69)%metallic_radius = 1.759_dp
904 ptable(69)%vdw_radius = scale2vdw(ptable(69)%metallic_radius)
905 ptable(69)%e_conv(0:3) = (/12, 24, 20, 13/)
906 ptable(69)%eht_param(0:3) = (/z, z, z, z/)
907
908 ! Ytterbium
909 ptable(70)%symbol = 'Yb'
910 ptable(70)%name = 'Ytterbium'
911 ptable(70)%number = 70
912 ptable(70)%amass = 173.054_dp
913 ptable(70)%covalent_radius = 1.56_dp
914 ptable(70)%metallic_radius = 1.760_dp
915 ptable(70)%vdw_radius = scale2vdw(ptable(70)%metallic_radius)
916 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 -13.86_dp/)
919
920 ! Lutetium
921 ptable(71)%symbol = 'Lu'
922 ptable(71)%name = 'Lutetium'
923 ptable(71)%number = 71
924 ptable(71)%amass = 174.9668_dp
925 ptable(71)%covalent_radius = 1.56_dp
926 ptable(71)%metallic_radius = 1.738_dp
927 ptable(71)%vdw_radius = scale2vdw(ptable(71)%metallic_radius)
928 ptable(71)%e_conv(0:3) = (/12, 24, 21, 14/)
929 ptable(71)%eht_param(0:3) = (/-6.05_dp, -6.05_dp, -5.12_dp, -22.40_dp/)
930
931 ! Hafnium
932 ptable(72)%symbol = 'Hf'
933 ptable(72)%name = 'Hafnium'
934 ptable(72)%number = 72
935 ptable(72)%amass = 178.49_dp
936 ptable(72)%covalent_radius = 1.44_dp
937 ptable(72)%metallic_radius = 1.59_dp
938 ptable(72)%vdw_radius = scale2vdw(ptable(72)%metallic_radius)
939 ptable(72)%e_conv(0:3) = (/12, 24, 22, 14/)
940 ptable(72)%eht_param(0:3) = (/z, z, z, z/)
941
942 ! Tantalum
943 ptable(73)%symbol = 'Ta'
944 ptable(73)%name = 'Tantalum'
945 ptable(73)%number = 73
946 ptable(73)%amass = 180.94788_dp
947 ptable(73)%covalent_radius = 1.34_dp
948 ptable(73)%metallic_radius = 1.46_dp
949 ptable(73)%vdw_radius = scale2vdw(ptable(73)%metallic_radius)
950 ptable(73)%e_conv(0:3) = (/12, 24, 23, 14/)
951 ptable(73)%eht_param(0:3) = (/-10.10_dp, -6.86_dp, -12.10_dp, z/)
952
953 ! Tungsten
954 ptable(74)%symbol = 'W '
955 ptable(74)%name = 'Tungsten'
956 ptable(74)%number = 74
957 ptable(74)%amass = 183.84_dp
958 ptable(74)%covalent_radius = 1.30_dp
959 ptable(74)%metallic_radius = 1.39_dp
960 ptable(74)%vdw_radius = scale2vdw(ptable(74)%metallic_radius)
961 ptable(74)%e_conv(0:3) = (/12, 24, 24, 14/)
962 ptable(74)%eht_param(0:3) = (/-8.26_dp, -5.17_dp, -10.37_dp, z/)
963
964 ! Rhenium
965 ptable(75)%symbol = 'Re'
966 ptable(75)%name = 'Rhenium'
967 ptable(75)%number = 75
968 ptable(75)%amass = 186.207_dp
969 ptable(75)%covalent_radius = 1.28_dp
970 ptable(75)%metallic_radius = 1.37_dp
971 ptable(75)%vdw_radius = scale2vdw(ptable(75)%metallic_radius)
972 ptable(75)%e_conv(0:3) = (/12, 24, 25, 14/)
973 ptable(75)%eht_param(0:3) = (/-9.36_dp, -5.96_dp, -12.66_dp, z/)
974
975 ! Osmium
976 ptable(76)%symbol = 'Os'
977 ptable(76)%name = 'Osmium'
978 ptable(76)%number = 76
979 ptable(76)%amass = 190.23_dp
980 ptable(76)%covalent_radius = 1.26_dp
981 ptable(76)%metallic_radius = 1.35_dp
982 ptable(76)%vdw_radius = scale2vdw(ptable(76)%metallic_radius)
983 ptable(76)%e_conv(0:3) = (/12, 24, 26, 14/)
984 ptable(76)%eht_param(0:3) = (/-8.17_dp, -4.81_dp, -11.84_dp, z/)
985
986 ! Iridium
987 ptable(77)%symbol = 'Ir'
988 ptable(77)%name = 'Iridium'
989 ptable(77)%number = 77
990 ptable(77)%amass = 192.217_dp
991 ptable(77)%covalent_radius = 1.27_dp
992 ptable(77)%metallic_radius = 1.355_dp
993 ptable(77)%vdw_radius = scale2vdw(ptable(77)%metallic_radius)
994 ptable(77)%e_conv(0:3) = (/12, 24, 27, 14/)
995 ptable(77)%eht_param(0:3) = (/-11.36_dp, -4.50_dp, -12.17_dp, z/)
996
997 ! Platinum
998 ptable(78)%symbol = 'Pt'
999 ptable(78)%name = 'Platinum'
1000 ptable(78)%number = 78
1001 ptable(78)%amass = 195.084_dp
1002 ptable(78)%covalent_radius = 1.30_dp
1003 ptable(78)%metallic_radius = 1.385_dp
1004 ptable(78)%vdw_radius = 1.75_dp ! [1]
1005 ptable(78)%e_conv(0:3) = (/11, 24, 29, 14/)
1006 ptable(78)%eht_param(0:3) = (/-9.077_dp, -5.475_dp, -12.59_dp, z/)
1007
1008 ! Gold
1009 ptable(79)%symbol = 'Au'
1010 ptable(79)%name = 'Gold'
1011 ptable(79)%number = 79
1012 ptable(79)%amass = 196.966569_dp
1013 ptable(79)%covalent_radius = 1.34_dp
1014 ptable(79)%metallic_radius = 1.44_dp
1015 ptable(79)%vdw_radius = 1.66_dp ! [1]
1016 ptable(79)%e_conv(0:3) = (/11, 24, 30, 14/)
1017 ptable(79)%eht_param(0:3) = (/-10.92_dp, -5.55_dp, -15.076_dp, z/)
1018
1019 ! Mercury
1020 ptable(80)%symbol = 'Hg'
1021 ptable(80)%name = 'Mercury'
1022 ptable(80)%number = 80
1023 ptable(80)%amass = 200.59_dp
1024 ptable(80)%covalent_radius = 1.49_dp
1025 ptable(80)%metallic_radius = 1.51_dp
1026 ptable(80)%vdw_radius = 1.55_dp ! [1]
1027 ptable(80)%e_conv(0:3) = (/12, 24, 30, 14/)
1028 ptable(80)%eht_param(0:3) = (/-13.68_dp, -8.47_dp, -17.50_dp, z/)
1029
1030 ! Thallium
1031 ptable(81)%symbol = 'Tl'
1032 ptable(81)%name = 'Thallium'
1033 ptable(81)%number = 81
1034 ptable(81)%amass = 204.3833_dp
1035 ptable(81)%covalent_radius = 1.48_dp
1036 ptable(81)%metallic_radius = 1.70_dp
1037 ptable(81)%vdw_radius = 1.96_dp ! [1]
1038 ptable(81)%e_conv(0:3) = (/12, 25, 30, 14/)
1039 ptable(81)%eht_param(0:3) = (/-11.60_dp, -5.80_dp, z, z/)
1040
1041 ! Lead
1042 ptable(82)%symbol = 'Pb'
1043 ptable(82)%name = 'Lead'
1044 ptable(82)%number = 82
1045 ptable(82)%amass = 207.2_dp
1046 ptable(82)%covalent_radius = 1.47_dp
1047 ptable(82)%metallic_radius = z
1048 ptable(82)%vdw_radius = 2.02_dp ! [1]
1049 ptable(82)%e_conv(0:3) = (/12, 26, 30, 14/)
1050 ptable(82)%eht_param(0:3) = (/-15.70_dp, -8.00_dp, z, z/)
1051
1052 ! Bismuth
1053 ptable(83)%symbol = 'Bi'
1054 ptable(83)%name = 'Bismuth'
1055 ptable(83)%number = 83
1056 ptable(83)%amass = 208.9804_dp
1057 ptable(83)%covalent_radius = 1.46_dp
1058 ptable(83)%metallic_radius = z
1059 ptable(83)%vdw_radius = 2.07_dp ! [3]
1060 ptable(83)%e_conv(0:3) = (/12, 27, 30, 14/)
1061 ptable(83)%eht_param(0:3) = (/-15.19_dp, -7.79_dp, z, z/)
1062
1063 ! Polonium
1064 ptable(84)%symbol = 'Po'
1065 ptable(84)%name = 'Polonium'
1066 ptable(84)%number = 84
1067 ptable(84)%amass = 208.9824_dp ! (209)
1068 ptable(84)%covalent_radius = 1.46_dp
1069 ptable(84)%metallic_radius = z
1070 ptable(84)%vdw_radius = 1.97_dp ! [3]
1071 ptable(84)%e_conv(0:3) = (/12, 28, 30, 14/)
1072 ptable(84)%eht_param(0:3) = (/z, z, z, z/)
1073
1074 ! Astatine
1075 ptable(85)%symbol = 'At'
1076 ptable(85)%name = 'Astatine'
1077 ptable(85)%number = 85
1078 ptable(85)%amass = 209.9871_dp ! (210)
1079 ptable(85)%covalent_radius = 1.45_dp
1080 ptable(85)%metallic_radius = z
1081 ptable(85)%vdw_radius = 2.02_dp ! [3]
1082 ptable(85)%e_conv(0:3) = (/12, 29, 30, 14/)
1083 ptable(85)%eht_param(0:3) = (/z, z, z, z/)
1084
1085 ! Radon
1086 ptable(86)%symbol = 'Rn'
1087 ptable(86)%name = 'Radon'
1088 ptable(86)%number = 86
1089 ptable(86)%amass = 222.0176_dp ! (222)
1090 ptable(86)%covalent_radius = 1.50_dp
1091 ptable(86)%metallic_radius = z
1092 ptable(86)%vdw_radius = 2.20_dp ! [3]
1093 ptable(86)%e_conv(0:3) = (/12, 30, 30, 14/)
1094 ptable(86)%eht_param(0:3) = (/z, z, z, z/)
1095
1096 ! Francium
1097 ptable(87)%symbol = 'Fr'
1098 ptable(87)%name = 'Francium'
1099 ptable(87)%number = 87
1100 ptable(87)%amass = 223.0197_dp ! (223)
1101 ptable(87)%covalent_radius = 1.50_dp
1102 ptable(87)%metallic_radius = z
1103 ptable(87)%vdw_radius = 3.48_dp ! [3]
1104 ptable(87)%e_conv(0:3) = (/13, 30, 30, 14/)
1105 ptable(87)%eht_param(0:3) = (/z, z, z, z/)
1106
1107 ! Radium
1108 ptable(88)%symbol = 'Ra'
1109 ptable(88)%name = 'Radium'
1110 ptable(88)%number = 88
1111 ptable(88)%amass = 226.0254_dp ! (226)
1112 ptable(88)%covalent_radius = 1.90_dp
1113 ptable(88)%metallic_radius = z
1114 ptable(88)%vdw_radius = 2.83_dp ! [3]
1115 ptable(88)%e_conv(0:3) = (/14, 30, 30, 14/)
1116 ptable(88)%eht_param(0:3) = (/z, z, z, z/)
1117
1118 ! Actinium
1119 ptable(89)%symbol = 'Ac'
1120 ptable(89)%name = 'Actinium'
1121 ptable(89)%number = 89
1122 ptable(89)%amass = 227.0_dp
1123 ptable(89)%covalent_radius = 1.88_dp
1124 ptable(89)%metallic_radius = z
1125 ptable(89)%vdw_radius = 2.00_dp
1126 ptable(89)%e_conv(0:3) = (/14, 30, 31, 14/)
1127 ptable(89)%eht_param(0:3) = (/z, z, z, z/)
1128
1129 ! Thorium
1130 ptable(90)%symbol = 'Th'
1131 ptable(90)%name = 'Thorium'
1132 ptable(90)%number = 90
1133 ptable(90)%amass = 232.0377_dp
1134 ptable(90)%covalent_radius = 1.65_dp
1135 ptable(90)%metallic_radius = 1.79_dp
1136 ptable(90)%vdw_radius = 2.00_dp
1137 ptable(90)%e_conv(0:3) = (/14, 30, 32, 14/)
1138 ptable(90)%eht_param(0:3) = (/-5.39_dp, -5.39_dp, -10.11_dp, -9.64_dp/)
1139
1140 ! Proctactinium
1141 ptable(91)%symbol = 'Pa'
1142 ptable(91)%name = 'Proctactinium'
1143 ptable(91)%number = 91
1144 ptable(91)%amass = 231.03588_dp
1145 ptable(91)%covalent_radius = 1.61_dp
1146 ptable(91)%metallic_radius = 1.63_dp
1147 ptable(91)%vdw_radius = scale2vdw(ptable(91)%metallic_radius)
1148 ptable(91)%e_conv(0:3) = (/14, 30, 31, 16/)
1149 ptable(91)%eht_param(0:3) = (/z, z, z, z/)
1150
1151 ! Uranium
1152 ptable(92)%symbol = 'U '
1153 ptable(92)%name = 'Uranium'
1154 ptable(92)%number = 92
1155 ptable(92)%amass = 238.02891_dp
1156 ptable(92)%covalent_radius = 1.42_dp
1157 ptable(92)%metallic_radius = 1.56_dp
1158 ptable(92)%vdw_radius = 1.86_dp ! [1]
1159 ptable(92)%e_conv(0:3) = (/14, 30, 31, 17/)
1160 ptable(92)%eht_param(0:3) = (/-5.50_dp, -5.50_dp, -9.19_dp, -10.62_dp/)
1161
1162 ! Neptunium
1163 ptable(93)%symbol = 'Np'
1164 ptable(93)%name = 'Neptunium'
1165 ptable(93)%number = 93
1166 ptable(93)%amass = 237.0_dp
1167 ptable(93)%covalent_radius = 1.55_dp
1168 ptable(93)%metallic_radius = 1.55_dp
1169 ptable(93)%vdw_radius = scale2vdw(ptable(93)%metallic_radius)
1170 ptable(93)%e_conv(0:3) = (/14, 30, 31, 18/)
1171 ptable(93)%eht_param(0:3) = (/z, z, z, z/)
1172
1173 ! Plutonium
1174 ptable(94)%symbol = 'Pu'
1175 ptable(94)%name = 'Plutonium'
1176 ptable(94)%number = 94
1177 ptable(94)%amass = 244.0_dp
1178 ptable(94)%covalent_radius = 1.53_dp
1179 ptable(94)%metallic_radius = 1.59_dp
1180 ptable(94)%vdw_radius = scale2vdw(ptable(94)%metallic_radius)
1181 ptable(94)%e_conv(0:3) = (/14, 30, 30, 20/)
1182 ptable(94)%eht_param(0:3) = (/z, z, z, z/)
1183
1184 ! Americum
1185 ptable(95)%symbol = 'Am'
1186 ptable(95)%name = 'Americum'
1187 ptable(95)%number = 95
1188 ptable(95)%amass = 243.0_dp
1189 ptable(95)%covalent_radius = 1.51_dp
1190 ptable(95)%metallic_radius = 1.73_dp
1191 ptable(95)%vdw_radius = scale2vdw(ptable(95)%metallic_radius)
1192 ptable(95)%e_conv(0:3) = (/14, 30, 30, 21/)
1193 ptable(95)%eht_param(0:3) = (/z, z, z, z/)
1194
1195 ! Curium
1196 ptable(96)%symbol = 'Cm'
1197 ptable(96)%name = 'Curium'
1198 ptable(96)%number = 96
1199 ptable(96)%amass = 247.0_dp
1200 ptable(96)%covalent_radius = 0.99_dp ! this value looks strange
1201 ptable(96)%metallic_radius = 1.74_dp
1202 ptable(96)%vdw_radius = scale2vdw(ptable(96)%metallic_radius)
1203 ptable(96)%e_conv(0:3) = (/14, 30, 31, 21/)
1204 ptable(96)%eht_param(0:3) = (/z, z, z, z/)
1205
1206 ! Berkelium
1207 ptable(97)%symbol = 'Bk'
1208 ptable(97)%name = 'Berkelium'
1209 ptable(97)%number = 97
1210 ptable(97)%amass = 247.0_dp
1211 ptable(97)%covalent_radius = 1.54_dp
1212 ptable(97)%metallic_radius = 1.70_dp
1213 ptable(97)%vdw_radius = scale2vdw(ptable(97)%metallic_radius)
1214 ptable(97)%e_conv(0:3) = (/14, 30, 30, 23/)
1215 ptable(97)%eht_param(0:3) = (/z, z, z, z/)
1216
1217 ! Californium
1218 ptable(98)%symbol = 'Cf'
1219 ptable(98)%name = 'Californium'
1220 ptable(98)%number = 98
1221 ptable(98)%amass = 251.0_dp
1222 ptable(98)%covalent_radius = 1.83_dp
1223 ptable(98)%metallic_radius = 1.86_dp
1224 ptable(98)%vdw_radius = scale2vdw(ptable(98)%metallic_radius)
1225 ptable(98)%e_conv(0:3) = (/14, 30, 30, 24/)
1226 ptable(98)%eht_param(0:3) = (/z, z, z, z/)
1227
1228 ! Einsteinium
1229 ptable(99)%symbol = 'Es'
1230 ptable(99)%name = 'Einsteinium'
1231 ptable(99)%number = 99
1232 ptable(99)%amass = 252.0_dp
1233 ptable(99)%covalent_radius = 1.50_dp
1234 ptable(99)%metallic_radius = 1.86_dp
1235 ptable(99)%vdw_radius = scale2vdw(ptable(99)%metallic_radius)
1236 ptable(99)%e_conv(0:3) = (/14, 30, 30, 25/)
1237 ptable(99)%eht_param(0:3) = (/z, z, z, z/)
1238
1239 ! Fermium
1240 ptable(100)%symbol = 'Fm'
1241 ptable(100)%name = 'Fermium'
1242 ptable(100)%number = 100
1243 ptable(100)%amass = 257.0_dp
1244 ptable(100)%covalent_radius = 1.50_dp
1245 ptable(100)%metallic_radius = z
1246 ptable(100)%vdw_radius = 2.00_dp
1247 ptable(100)%e_conv(0:3) = (/14, 30, 30, 26/)
1248 ptable(100)%eht_param(0:3) = (/z, z, z, z/)
1249
1250 ! Mendelevium
1251 ptable(101)%symbol = 'Md'
1252 ptable(101)%name = 'Mendelevium'
1253 ptable(101)%number = 101
1254 ptable(101)%amass = 258.0_dp
1255 ptable(101)%covalent_radius = 1.50_dp
1256 ptable(101)%metallic_radius = z
1257 ptable(101)%vdw_radius = 2.00_dp
1258 ptable(101)%e_conv(0:3) = (/14, 30, 30, 27/)
1259 ptable(101)%eht_param(0:3) = (/z, z, z, z/)
1260
1261 ! Nobelium
1262 ptable(102)%symbol = 'No'
1263 ptable(102)%name = 'Nobelium'
1264 ptable(102)%number = 102
1265 ptable(102)%amass = 259.0_dp
1266 ptable(102)%covalent_radius = 1.50_dp
1267 ptable(102)%metallic_radius = z
1268 ptable(102)%vdw_radius = 2.00_dp
1269 ptable(102)%e_conv(0:3) = (/14, 30, 30, 28/)
1270 ptable(102)%eht_param(0:3) = (/z, z, z, z/)
1271
1272 ! Lawrencium
1273 ptable(103)%symbol = 'Lr'
1274 ptable(103)%name = 'Lawrencium'
1275 ptable(103)%number = 103
1276 ptable(103)%amass = 266.0_dp
1277 ptable(103)%covalent_radius = 1.50_dp
1278 ptable(103)%metallic_radius = z
1279 ptable(103)%vdw_radius = 2.00_dp
1280 ptable(103)%e_conv(0:3) = (/14, 31, 30, 28/)
1281 ptable(103)%eht_param(0:3) = (/z, z, z, z/)
1282
1283 ! Rutherfordium
1284 ptable(104)%symbol = 'Rf'
1285 ptable(104)%name = 'Rutherfordium'
1286 ptable(104)%number = 104
1287 ptable(104)%amass = 267.0_dp
1288 ptable(104)%covalent_radius = 1.50_dp
1289 ptable(104)%metallic_radius = z
1290 ptable(104)%vdw_radius = 2.00_dp
1291 ptable(104)%e_conv(0:3) = (/14, 30, 32, 28/)
1292 ptable(104)%eht_param(0:3) = (/z, z, z, z/)
1293
1294 ! Dubnium
1295 ptable(105)%symbol = 'Db'
1296 ptable(105)%name = 'Dubnium'
1297 ptable(105)%number = 105
1298 ptable(105)%amass = 268.0_dp
1299 ptable(105)%covalent_radius = 1.50_dp
1300 ptable(105)%metallic_radius = z
1301 ptable(105)%vdw_radius = 2.00_dp
1302 ptable(105)%e_conv(0:3) = (/14, 30, 33, 28/)
1303 ptable(105)%eht_param(0:3) = (/z, z, z, z/)
1304
1305 ! Seaborgium
1306 ptable(106)%symbol = 'Sg'
1307 ptable(106)%name = 'Seaborgium'
1308 ptable(106)%number = 106
1309 ptable(106)%amass = 269.0_dp
1310 ptable(106)%covalent_radius = 1.50_dp
1311 ptable(106)%metallic_radius = z
1312 ptable(106)%vdw_radius = 2.00_dp
1313 ptable(106)%e_conv(0:3) = (/14, 30, 34, 28/)
1314 ptable(106)%eht_param(0:3) = (/z, z, z, z/)
1315
1316 ! Bohrium
1317 ptable(107)%symbol = 'Bh'
1318 ptable(107)%name = 'Bohrium'
1319 ptable(107)%number = 107
1320 ptable(107)%amass = 270.0_dp
1321 ptable(107)%covalent_radius = 1.50_dp
1322 ptable(107)%metallic_radius = z
1323 ptable(107)%vdw_radius = 2.00_dp
1324 ptable(107)%e_conv(0:3) = (/14, 30, 35, 28/)
1325 ptable(107)%eht_param(0:3) = (/z, z, z, z/)
1326
1327 ! Hassium
1328 ptable(108)%symbol = 'Hs'
1329 ptable(108)%name = 'Hassium'
1330 ptable(108)%number = 108
1331 ptable(108)%amass = 277.0_dp
1332 ptable(108)%covalent_radius = 1.50_dp
1333 ptable(108)%metallic_radius = z
1334 ptable(108)%vdw_radius = 2.00_dp
1335 ptable(108)%e_conv(0:3) = (/14, 30, 36, 28/)
1336 ptable(108)%eht_param(0:3) = (/z, z, z, z/)
1337
1338 ! Meitnerium
1339 ptable(109)%symbol = 'Mt'
1340 ptable(109)%name = 'Meitnerium'
1341 ptable(109)%number = 109
1342 ptable(109)%amass = 278.0_dp
1343 ptable(109)%covalent_radius = 1.50_dp
1344 ptable(109)%metallic_radius = z
1345 ptable(109)%vdw_radius = 2.00_dp
1346 ptable(109)%e_conv(0:3) = (/14, 30, 37, 28/)
1347 ptable(109)%eht_param(0:3) = (/z, z, z, z/)
1348
1349 ! Darmstadtium
1350 ptable(110)%symbol = 'Ds'
1351 ptable(110)%name = 'Darmstadtium'
1352 ptable(110)%number = 110
1353 ptable(110)%amass = 281.0_dp
1354 ptable(110)%covalent_radius = 1.50_dp
1355 ptable(110)%metallic_radius = z
1356 ptable(110)%vdw_radius = 2.00_dp
1357 ptable(110)%e_conv(0:3) = (/14, 30, 38, 28/)
1358 ptable(110)%eht_param(0:3) = (/z, z, z, z/)
1359
1360 ! Roentgenium
1361 ptable(111)%symbol = 'Rg'
1362 ptable(111)%name = 'Roentgenium'
1363 ptable(111)%number = 111
1364 ptable(111)%amass = 282.0_dp
1365 ptable(111)%covalent_radius = 1.50_dp
1366 ptable(111)%metallic_radius = z
1367 ptable(111)%vdw_radius = 2.00_dp
1368 ptable(111)%e_conv(0:3) = (/14, 30, 39, 28/)
1369 ptable(111)%eht_param(0:3) = (/z, z, z, z/)
1370
1371 ! Copernicium
1372 ptable(112)%symbol = 'Cn'
1373 ptable(112)%name = 'Copernicium'
1374 ptable(112)%number = 112
1375 ptable(112)%amass = 285.0_dp
1376 ptable(112)%covalent_radius = 1.50_dp
1377 ptable(112)%metallic_radius = z
1378 ptable(112)%vdw_radius = 2.00_dp
1379 ptable(112)%e_conv(0:3) = (/14, 30, 40, 28/)
1380 ptable(112)%eht_param(0:3) = (/z, z, z, z/)
1381
1382 ! Nihonium
1383 ptable(113)%symbol = 'Nh'
1384 ptable(113)%name = 'Nihonium'
1385 ptable(113)%number = 113
1386 ptable(113)%amass = 286.0_dp
1387 ptable(113)%covalent_radius = 1.50_dp
1388 ptable(113)%metallic_radius = z
1389 ptable(113)%vdw_radius = 2.00_dp
1390 ptable(113)%e_conv(0:3) = (/14, 31, 40, 28/)
1391 ptable(113)%eht_param(0:3) = (/z, z, z, z/)
1392
1393 ! Flerovium
1394 ptable(114)%symbol = 'Fl'
1395 ptable(114)%name = 'Flerovium'
1396 ptable(114)%number = 114
1397 ptable(114)%amass = 289.0_dp
1398 ptable(114)%covalent_radius = 1.50_dp
1399 ptable(114)%metallic_radius = z
1400 ptable(114)%vdw_radius = 2.00_dp
1401 ptable(114)%e_conv(0:3) = (/14, 32, 40, 28/)
1402 ptable(114)%eht_param(0:3) = (/z, z, z, z/)
1403
1404 ! Moscovium
1405 ptable(115)%symbol = 'Mc'
1406 ptable(115)%name = 'Moscovium'
1407 ptable(115)%number = 115
1408 ptable(115)%amass = 290.0_dp
1409 ptable(115)%covalent_radius = 1.50_dp
1410 ptable(115)%metallic_radius = z
1411 ptable(115)%vdw_radius = 2.00_dp
1412 ptable(115)%e_conv(0:3) = (/14, 33, 40, 28/)
1413 ptable(115)%eht_param(0:3) = (/z, z, z, z/)
1414
1415 ! Livermorium
1416 ptable(116)%symbol = 'Lv'
1417 ptable(116)%name = 'Livermorium'
1418 ptable(116)%number = 116
1419 ptable(116)%amass = 293.0_dp
1420 ptable(116)%covalent_radius = 1.50_dp
1421 ptable(116)%metallic_radius = z
1422 ptable(116)%vdw_radius = 2.00_dp
1423 ptable(116)%e_conv(0:3) = (/14, 34, 40, 28/)
1424 ptable(116)%eht_param(0:3) = (/z, z, z, z/)
1425
1426 ! Tennessine
1427 ptable(117)%symbol = 'Ts'
1428 ptable(117)%name = 'Tennessine'
1429 ptable(117)%number = 117
1430 ptable(117)%amass = 294.0_dp
1431 ptable(117)%covalent_radius = 1.50_dp
1432 ptable(117)%metallic_radius = z
1433 ptable(117)%vdw_radius = 2.00_dp
1434 ptable(117)%e_conv(0:3) = (/14, 35, 40, 28/)
1435 ptable(117)%eht_param(0:3) = (/z, z, z, z/)
1436
1437 ! Oganesson
1438 ptable(118)%symbol = 'Og'
1439 ptable(118)%name = 'Oganesson'
1440 ptable(118)%number = 118
1441 ptable(118)%amass = 294.0_dp
1442 ptable(118)%covalent_radius = 1.50_dp
1443 ptable(118)%metallic_radius = z
1444 ptable(118)%vdw_radius = 2.00_dp
1445 ptable(118)%e_conv(0:3) = (/14, 36, 40, 28/)
1446 ptable(118)%eht_param(0:3) = (/z, z, z, z/)
1447
1448 ! Initialize heat of formation
1449 CALL init_eheat
1450
1451 ! Initialize gyromagnetic ratio
1452 CALL init_gratio
1453
1454 END SUBROUTINE init_periodic_table
1455
1456! **************************************************************************************************
1457!> \brief ...
1458! **************************************************************************************************
1459 SUBROUTINE init_eheat()
1460 ! All values in kcal/mol
1461 ! Dummy
1462 ptable(0)%heat_of_formation = z
1463 ! Hydrogen
1464 ptable(1)%heat_of_formation = 52.102_dp
1465 ! Helium
1466 ptable(2)%heat_of_formation = z
1467 ! Lithium
1468 ptable(3)%heat_of_formation = 38.410_dp
1469 ! Beryllium
1470 ptable(4)%heat_of_formation = 76.960_dp
1471 ! Boron
1472 ptable(5)%heat_of_formation = 135.700_dp
1473 ! Carbon
1474 ptable(6)%heat_of_formation = 170.890_dp
1475 ! Nitrogen
1476 ptable(7)%heat_of_formation = 113.000_dp
1477 ! Oxygen
1478 ptable(8)%heat_of_formation = 59.559_dp
1479 ! Fluorine
1480 ptable(9)%heat_of_formation = 18.890_dp
1481 ! Neon
1482 ptable(10)%heat_of_formation = z
1483 ! Sodium
1484 ptable(11)%heat_of_formation = 25.850_dp
1485 ! Magnesium
1486 ptable(12)%heat_of_formation = 35.000_dp
1487 ! Aluminium
1488 ptable(13)%heat_of_formation = 79.490_dp
1489 ! Silicon
1490 ptable(14)%heat_of_formation = 108.390_dp
1491 ! Phosphorus
1492 ptable(15)%heat_of_formation = 75.570_dp
1493 ! Sulfur
1494 ptable(16)%heat_of_formation = 66.400_dp
1495 ! Chlorine
1496 ptable(17)%heat_of_formation = 28.990_dp
1497 ! Argon
1498 ptable(18)%heat_of_formation = z
1499 ! Potassium
1500 ptable(19)%heat_of_formation = 21.420_dp
1501 ! Calcium
1502 ptable(20)%heat_of_formation = 42.600_dp
1503 ! Scandium
1504 ptable(21)%heat_of_formation = 90.300_dp
1505 ! Titanium
1506 ptable(22)%heat_of_formation = 112.300_dp
1507 ! Vanadium
1508 ptable(23)%heat_of_formation = 122.900_dp
1509 ! Chromium
1510 ptable(24)%heat_of_formation = 95.000_dp
1511 ! Manganese
1512 ptable(25)%heat_of_formation = 67.700_dp
1513 ! Iron
1514 ptable(26)%heat_of_formation = 99.300_dp
1515 ! Cobalt
1516 ptable(27)%heat_of_formation = 102.400_dp
1517 ! Nickel
1518 ptable(28)%heat_of_formation = 102.800_dp
1519 ! Copper
1520 ptable(29)%heat_of_formation = 80.700_dp
1521 ! Zinc
1522 ptable(30)%heat_of_formation = 31.170_dp
1523 ! Gallium
1524 ptable(31)%heat_of_formation = 65.400_dp
1525 ! Germanium
1526 ptable(32)%heat_of_formation = 89.500_dp
1527 ! Arsenic
1528 ptable(33)%heat_of_formation = 72.300_dp
1529 ! Selenium
1530 ptable(34)%heat_of_formation = 54.300_dp
1531 ! Bromine
1532 ptable(35)%heat_of_formation = 26.740_dp
1533 ! Krypton
1534 ptable(36)%heat_of_formation = z
1535 ! Rubidium
1536 ptable(37)%heat_of_formation = 19.600_dp
1537 ! Strontium
1538 ptable(38)%heat_of_formation = 39.100_dp
1539 ! Yttrium
1540 ptable(39)%heat_of_formation = 101.500_dp
1541 ! Zirconium
1542 ptable(40)%heat_of_formation = 145.500_dp
1543 ! Niobium
1544 ptable(41)%heat_of_formation = 172.400_dp
1545 ! Molybdenum
1546 ptable(42)%heat_of_formation = 157.300_dp
1547 ! Technetium
1548 ptable(43)%heat_of_formation = z
1549 ! Ruthenium
1550 ptable(44)%heat_of_formation = 155.500_dp
1551 ! Rhodium
1552 ptable(45)%heat_of_formation = 133.000_dp
1553 ! Palladium
1554 ptable(46)%heat_of_formation = 90.000_dp
1555 ! Silver
1556 ptable(47)%heat_of_formation = 68.100_dp
1557 ! Cadmium
1558 ptable(48)%heat_of_formation = 26.720_dp
1559 ! Indium
1560 ptable(49)%heat_of_formation = 58.000_dp
1561 ! Tin
1562 ptable(50)%heat_of_formation = 72.200_dp
1563 ! Antimony
1564 ptable(51)%heat_of_formation = 63.200_dp
1565 ! Tellurium
1566 ptable(52)%heat_of_formation = 47.000_dp
1567 ! Iodine
1568 ptable(53)%heat_of_formation = 25.517_dp
1569 ! Xenon
1570 ptable(54)%heat_of_formation = z
1571 ! Cesium
1572 ptable(55)%heat_of_formation = 18.700_dp
1573 ! Barium
1574 ptable(56)%heat_of_formation = 42.500_dp
1575 ! Lanthanum
1576 ptable(57)%heat_of_formation = z
1577 ! Cerium
1578 ptable(58)%heat_of_formation = 101.300_dp
1579 ! Praseodymium
1580 ptable(59)%heat_of_formation = z
1581 ! Neodymium
1582 ptable(60)%heat_of_formation = z
1583 ! Promethium
1584 ptable(61)%heat_of_formation = z
1585 ! Samarium
1586 ptable(62)%heat_of_formation = 49.400_dp
1587 ! Europium
1588 ptable(63)%heat_of_formation = z
1589 ! Gadolinium
1590 ptable(64)%heat_of_formation = z
1591 ! Terbium
1592 ptable(65)%heat_of_formation = z
1593 ! Dysprosium
1594 ptable(66)%heat_of_formation = z
1595 ! Holmium
1596 ptable(67)%heat_of_formation = z
1597 ! Erbium
1598 ptable(68)%heat_of_formation = 75.800_dp
1599 ! Thulium
1600 ptable(69)%heat_of_formation = z
1601 ! Ytterbium
1602 ptable(70)%heat_of_formation = 36.350_dp
1603 ! Lutetium
1604 ptable(71)%heat_of_formation = z
1605 ! Hafnium
1606 ptable(72)%heat_of_formation = 148.000_dp
1607 ! Tantalum
1608 ptable(73)%heat_of_formation = 186.900_dp
1609 ! Tungsten
1610 ptable(74)%heat_of_formation = 203.100_dp
1611 ! Rhenium
1612 ptable(75)%heat_of_formation = 185.000_dp
1613 ! Osmium
1614 ptable(76)%heat_of_formation = 188.000_dp
1615 ! Iridium
1616 ptable(77)%heat_of_formation = 160.000_dp
1617 ! Platinum
1618 ptable(78)%heat_of_formation = 135.200_dp
1619 ! Gold
1620 ptable(79)%heat_of_formation = 88.000_dp
1621 ! Mercury
1622 ptable(80)%heat_of_formation = 14.690_dp
1623 ! Thallium
1624 ptable(81)%heat_of_formation = 43.550_dp
1625 ! Lead
1626 ptable(82)%heat_of_formation = 46.620_dp
1627 ! Bismuth
1628 ptable(83)%heat_of_formation = 50.100_dp
1629 ! Polonium
1630 ptable(84)%heat_of_formation = z
1631 ! Astatine
1632 ptable(85)%heat_of_formation = z
1633 ! Radon
1634 ! from Radon no parametrisation in dynamo
1635 ptable(86:nelem)%heat_of_formation = z
1636
1637 END SUBROUTINE init_eheat
1638
1639! **************************************************************************************************
1640!> \brief ...
1641! **************************************************************************************************
1642 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 ptable(0)%gyrom_ratio = 0.0_dp
1650 ptable(0)%gyrom_ratio_isotope = 0
1651 ! Hydrogen
1652 ptable(1)%gyrom_ratio = 42.5774690577_dp
1653 ptable(1)%gyrom_ratio_isotope = 1
1654 ! Helium
1655 ptable(2)%gyrom_ratio = -32.4360299810_dp
1656 ptable(2)%gyrom_ratio_isotope = 3
1657 ! Lithium
1658 ptable(3)%gyrom_ratio = 16.5484555869_dp
1659 ptable(3)%gyrom_ratio_isotope = 7
1660 ! Beryllium
1661 ptable(4)%gyrom_ratio = -5.9836942827_dp
1662 ptable(4)%gyrom_ratio_isotope = 9
1663 ! Boron
1664 ptable(5)%gyrom_ratio = 13.6629814024_dp
1665 ptable(5)%gyrom_ratio_isotope = 11
1666 ! Carbon
1667 ptable(6)%gyrom_ratio = 10.7083965713_dp
1668 ptable(6)%gyrom_ratio_isotope = 13
1669 ! Nitrogen
1670 ptable(7)%gyrom_ratio = 3.0777051853_dp
1671 ptable(7)%gyrom_ratio_isotope = 14
1672 ! Oxygen
1673 ptable(8)%gyrom_ratio = -5.7742686593_dp
1674 ptable(8)%gyrom_ratio_isotope = 17
1675 ! Fluorine
1676 ptable(9)%gyrom_ratio = 40.0775701637_dp
1677 ptable(9)%gyrom_ratio_isotope = 19
1678 ! Neon
1679 ptable(10)%gyrom_ratio = -3.3630712715_dp
1680 ptable(10)%gyrom_ratio_isotope = 21
1681 ! Sodium
1682 ptable(11)%gyrom_ratio = 11.2695216738_dp
1683 ptable(11)%gyrom_ratio_isotope = 23
1684 ! Magnesium
1685 ptable(12)%gyrom_ratio = -2.6083426159_dp
1686 ptable(12)%gyrom_ratio_isotope = 25
1687 ! Aluminium
1688 ptable(13)%gyrom_ratio = 11.1030809358_dp
1689 ptable(13)%gyrom_ratio_isotope = 27
1690 ! Silicon
1691 ptable(14)%gyrom_ratio = -8.4654514231_dp
1692 ptable(14)%gyrom_ratio_isotope = 29
1693 ! Phosphorus
1694 ptable(15)%gyrom_ratio = 17.2514409015_dp
1695 ptable(15)%gyrom_ratio_isotope = 31
1696 ! Sulfur
1697 ptable(16)%gyrom_ratio = 3.2717242919_dp
1698 ptable(16)%gyrom_ratio_isotope = 33
1699 ! Chlorine
1700 ptable(17)%gyrom_ratio = 4.1765408335_dp
1701 ptable(17)%gyrom_ratio_isotope = 35
1702 ! Argon
1703 ptable(18)%gyrom_ratio = 0.0_dp
1704 ptable(18)%gyrom_ratio_isotope = 0
1705 ! Potassium
1706 ptable(19)%gyrom_ratio = 1.9895335549_dp
1707 ptable(19)%gyrom_ratio_isotope = 39
1708 ! Calcium
1709 ptable(20)%gyrom_ratio = -2.8696734409_dp
1710 ptable(20)%gyrom_ratio_isotope = 43
1711 ! Scandium
1712 ptable(21)%gyrom_ratio = 10.3590726388_dp
1713 ptable(21)%gyrom_ratio_isotope = 45
1714 ! Titanium
1715 ptable(22)%gyrom_ratio = -2.4040354154_dp
1716 ptable(22)%gyrom_ratio_isotope = 47
1717 ! Vanadium
1718 ptable(23)%gyrom_ratio = 11.2132801367_dp
1719 ptable(23)%gyrom_ratio_isotope = 51
1720 ! Chromium
1721 ptable(24)%gyrom_ratio = -2.4115156977_dp
1722 ptable(24)%gyrom_ratio_isotope = 53
1723 ! Manganese
1724 ptable(25)%gyrom_ratio = 10.5762511769_dp
1725 ptable(25)%gyrom_ratio_isotope = 55
1726 ! Iron
1727 ptable(26)%gyrom_ratio = 1.3815642187_dp
1728 ptable(26)%gyrom_ratio_isotope = 57
1729 ! Cobalt
1730 ptable(27)%gyrom_ratio = 10.0776909966_dp
1731 ptable(27)%gyrom_ratio_isotope = 59
1732 ! Nickel
1733 ptable(28)%gyrom_ratio = -3.8114425772_dp
1734 ptable(28)%gyrom_ratio_isotope = 61
1735 ! Copper
1736 ptable(29)%gyrom_ratio = 11.3187637358_dp
1737 ptable(29)%gyrom_ratio_isotope = 63
1738 ! Zinc
1739 ptable(30)%gyrom_ratio = 2.6685318322_dp
1740 ptable(30)%gyrom_ratio_isotope = 67
1741 ! Gallium
1742 ptable(31)%gyrom_ratio = 10.2477560110_dp
1743 ptable(31)%gyrom_ratio_isotope = 69
1744 ! Germanium
1745 ptable(32)%gyrom_ratio = -1.4897384913_dp
1746 ptable(32)%gyrom_ratio_isotope = 73
1747 ! Arsenic
1748 ptable(33)%gyrom_ratio = 7.3150206071_dp
1749 ptable(33)%gyrom_ratio_isotope = 75
1750 ! Selenium
1751 ptable(34)%gyrom_ratio = 8.1573046941_dp
1752 ptable(34)%gyrom_ratio_isotope = 77
1753 ! Bromine
1754 ptable(35)%gyrom_ratio = 10.7041503174_dp
1755 ptable(35)%gyrom_ratio_isotope = 79
1756 ! Krypton
1757 ptable(36)%gyrom_ratio = -1.6442297171_dp
1758 ptable(36)%gyrom_ratio_isotope = 83
1759 ! Rubidium
1760 ptable(37)%gyrom_ratio = 4.1264181673_dp
1761 ptable(37)%gyrom_ratio_isotope = 85
1762 ! Strontium
1763 ptable(38)%gyrom_ratio = -1.8524642249_dp
1764 ptable(38)%gyrom_ratio_isotope = 87
1765 ! Yttrium
1766 ptable(39)%gyrom_ratio = -2.0949232525_dp
1767 ptable(39)%gyrom_ratio_isotope = 89
1768 ! Zirconium
1769 ptable(40)%gyrom_ratio = -3.9747832953_dp
1770 ptable(40)%gyrom_ratio_isotope = 91
1771 ! Niobium
1772 ptable(41)%gyrom_ratio = 10.4523417326_dp
1773 ptable(41)%gyrom_ratio_isotope = 93
1774 ! Molybdenum
1775 ptable(42)%gyrom_ratio = -2.7868030535_dp
1776 ptable(42)%gyrom_ratio_isotope = 95
1777 ! Technetium
1778 ptable(43)%gyrom_ratio = 9.6225078593_dp
1779 ptable(43)%gyrom_ratio_isotope = 99
1780 ! Ruthenium
1781 ptable(44)%gyrom_ratio = -2.1915635664_dp
1782 ptable(44)%gyrom_ratio_isotope = 101
1783 ! Rhodium
1784 ptable(45)%gyrom_ratio = -1.3477240581_dp
1785 ptable(45)%gyrom_ratio_isotope = 103
1786 ! Palladium
1787 ptable(46)%gyrom_ratio = -1.9576058000_dp
1788 ptable(46)%gyrom_ratio_isotope = 105
1789 ! Silver
1790 ptable(47)%gyrom_ratio = -1.7330669824_dp
1791 ptable(47)%gyrom_ratio_isotope = 107
1792 ! Cadmium
1793 ptable(48)%gyrom_ratio = -9.0691469715_dp
1794 ptable(48)%gyrom_ratio_isotope = 111
1795 ! Indium
1796 ptable(49)%gyrom_ratio = 9.3856853040_dp
1797 ptable(49)%gyrom_ratio_isotope = 115
1798 ! Tin
1799 ptable(50)%gyrom_ratio = -15.9659464261_dp
1800 ptable(50)%gyrom_ratio_isotope = 119
1801 ! Antimony
1802 ptable(51)%gyrom_ratio = 10.2551487581_dp
1803 ptable(51)%gyrom_ratio_isotope = 121
1804 ! Tellurium
1805 ptable(52)%gyrom_ratio = -13.5454231953_dp
1806 ptable(52)%gyrom_ratio_isotope = 125
1807 ! Iodine
1808 ptable(53)%gyrom_ratio = 8.5777718410_dp
1809 ptable(53)%gyrom_ratio_isotope = 127
1810 ! Xenon
1811 ptable(54)%gyrom_ratio = -11.8603902888_dp
1812 ptable(54)%gyrom_ratio_isotope = 129
1813 ! Cesium
1814 ptable(55)%gyrom_ratio = 5.6233482338_dp
1815 ptable(55)%gyrom_ratio_isotope = 133
1816 ! Barium
1817 ptable(56)%gyrom_ratio = 4.7634278693_dp
1818 ptable(56)%gyrom_ratio_isotope = 137
1819 ! Lantanum
1820 ptable(57)%gyrom_ratio = 6.0611483090_dp
1821 ptable(57)%gyrom_ratio_isotope = 139
1822 ! Cerium
1823 ptable(58)%gyrom_ratio = 0.0_dp
1824 ptable(58)%gyrom_ratio_isotope = 0
1825 ! Praseodymium
1826 ptable(59)%gyrom_ratio = 13.0359039238_dp
1827 ptable(59)%gyrom_ratio_isotope = 141
1828 ! Neodymium
1829 ptable(60)%gyrom_ratio = -2.3188875208_dp
1830 ptable(60)%gyrom_ratio_isotope = 143
1831 ! Promethium
1832 ptable(61)%gyrom_ratio = 5.7502680939_dp
1833 ptable(61)%gyrom_ratio_isotope = 147
1834 ! Samarium
1835 ptable(62)%gyrom_ratio = -1.7745776155_dp
1836 ptable(62)%gyrom_ratio_isotope = 147
1837 ! Europium
1838 ptable(63)%gyrom_ratio = 4.6742215237_dp
1839 ptable(63)%gyrom_ratio_isotope = 153
1840 ! Gadolinium
1841 ptable(64)%gyrom_ratio = -1.7139395822_dp
1842 ptable(64)%gyrom_ratio_isotope = 157
1843 ! Terbium
1844 ptable(65)%gyrom_ratio = 10.2352543902_dp
1845 ptable(65)%gyrom_ratio_isotope = 159
1846 ! Dysprosium
1847 ptable(66)%gyrom_ratio = 2.0515072165_dp
1848 ptable(66)%gyrom_ratio_isotope = 163
1849 ! Holmium
1850 ptable(67)%gyrom_ratio = 9.0877472505_dp
1851 ptable(67)%gyrom_ratio_isotope = 165
1852 ! Erbium
1853 ptable(68)%gyrom_ratio = -1.2279917944_dp
1854 ptable(68)%gyrom_ratio_isotope = 167
1855 ! Thulium
1856 ptable(69)%gyrom_ratio = -3.5300566378_dp
1857 ptable(69)%gyrom_ratio_isotope = 169
1858 ! Ytterbium
1859 ptable(70)%gyrom_ratio = -2.0729931338_dp
1860 ptable(70)%gyrom_ratio_isotope = 173
1861 ! Lutetium
1862 ptable(71)%gyrom_ratio = 4.8625018213_dp
1863 ptable(71)%gyrom_ratio_isotope = 175
1864 ! Hafnium
1865 ptable(72)%gyrom_ratio = 1.7284226820_dp
1866 ptable(72)%gyrom_ratio_isotope = 177
1867 ! Tantalum
1868 ptable(73)%gyrom_ratio = 5.1626680440_dp
1869 ptable(73)%gyrom_ratio_isotope = 181
1870 ! Tungsten
1871 ptable(74)%gyrom_ratio = 1.7956502074_dp
1872 ptable(74)%gyrom_ratio_isotope = 183
1873 ! Rhenium
1874 ptable(75)%gyrom_ratio = 9.8169951998_dp
1875 ptable(75)%gyrom_ratio_isotope = 187
1876 ! Osmium
1877 ptable(76)%gyrom_ratio = 3.3536015524_dp
1878 ptable(76)%gyrom_ratio_isotope = 189
1879 ! Iridium
1880 ptable(77)%gyrom_ratio = 0.8319028875_dp
1881 ptable(77)%gyrom_ratio_isotope = 193
1882 ! Platinum
1883 ptable(78)%gyrom_ratio = 9.2922613524_dp
1884 ptable(78)%gyrom_ratio_isotope = 195
1885 ! Gold
1886 ptable(79)%gyrom_ratio = 0.7528983738_dp
1887 ptable(79)%gyrom_ratio_isotope = 197
1888 ! Mercury
1889 ptable(80)%gyrom_ratio = 7.7123168633_dp
1890 ptable(80)%gyrom_ratio_isotope = 199
1891 ! Thallium
1892 ptable(81)%gyrom_ratio = 24.9748814221_dp
1893 ptable(81)%gyrom_ratio_isotope = 205
1894 ! Lead
1895 ptable(82)%gyrom_ratio = 8.8815779373_dp
1896 ptable(82)%gyrom_ratio_isotope = 207
1897 ! Bismuth
1898 ptable(83)%gyrom_ratio = 6.9630287603_dp
1899 ptable(83)%gyrom_ratio_isotope = 209
1900 ! Polonium
1901 ptable(84)%gyrom_ratio = 11.7774657888_dp
1902 ptable(84)%gyrom_ratio_isotope = 209
1903 ! Astatine
1904 ptable(85)%gyrom_ratio = 0.0_dp
1905 ptable(85)%gyrom_ratio_isotope = 0
1906 ! Radon
1907 ptable(86)%gyrom_ratio = 0.0_dp
1908 ptable(86)%gyrom_ratio_isotope = 0
1909 ! Francium
1910 ptable(87)%gyrom_ratio = 0.0_dp
1911 ptable(87)%gyrom_ratio_isotope = 0
1912 ! Radium
1913 ptable(88)%gyrom_ratio = 0.0_dp
1914 ptable(88)%gyrom_ratio_isotope = 0
1915 ! Actinium
1916 ptable(89)%gyrom_ratio = 5.5704230082_dp
1917 ptable(89)%gyrom_ratio_isotope = 227
1918 ! Thorium
1919 ptable(90)%gyrom_ratio = 0.6366197724_dp
1920 ptable(90)%gyrom_ratio_isotope = 229
1921 ! Proctactinium
1922 ptable(91)%gyrom_ratio = 5.1088736732_dp
1923 ptable(91)%gyrom_ratio_isotope = 231
1924 ! Uranium
1925 ptable(92)%gyrom_ratio = -0.8276057041_dp
1926 ptable(92)%gyrom_ratio_isotope = 235
1927 ! Neptunium
1928 ptable(93)%gyrom_ratio = 4.9338032358_dp
1929 ptable(93)%gyrom_ratio_isotope = 237
1930 ! Plutonium
1931 ptable(94)%gyrom_ratio = 1.5469860469_dp
1932 ptable(94)%gyrom_ratio_isotope = 239
1933 ! Americium
1934 ptable(95)%gyrom_ratio = 2.4509861236_dp
1935 ptable(95)%gyrom_ratio_isotope = 243
1936 ! Curium
1937 ptable(96)%gyrom_ratio = 0.3183098862_dp
1938 ptable(96)%gyrom_ratio_isotope = 247
1939 ! No data available
1940 ptable(97:nelem)%gyrom_ratio = 0.0_dp
1941 ptable(97:nelem)%gyrom_ratio_isotope = 0
1942
1943 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 PURE FUNCTION scale2vdw(r) RESULT(r_vdw)
1952
1953 REAL(kind=dp), INTENT(IN) :: r
1954 REAL(kind=dp) :: r_vdw
1955
1956 r_vdw = anint(120.0_dp*r)/100.0_dp
1957
1958 END FUNCTION scale2vdw
1959
1960END MODULE periodic_table
atom
Definition atom.F:9
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
periodic_table
Periodic Table related data definitions.
Definition periodic_table.F:28
periodic_table::ptable
type(atom), dimension(0:nelem), public ptable
Definition periodic_table.F:65
periodic_table::init_periodic_table
subroutine, public init_periodic_table()
Initialization of Periodic Table related data.
Definition periodic_table.F:137
periodic_table::nelem
integer, parameter, public nelem
Definition periodic_table.F:63
periodic_table::get_ptable_info
subroutine, public get_ptable_info(symbol, number, amass, ielement, covalent_radius, metallic_radius, vdw_radius, found)
Pass information about the kind given the element symbol.
Definition periodic_table.F:85
string_utilities
Utilities for string manipulations.
Definition string_utilities.F:16
string_utilities::uppercase
elemental subroutine, public uppercase(string)
Convert all lower case characters in a string to upper case.
Definition string_utilities.F:3361