Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2026 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 1135002 : 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 1135002 : ielem_found = -1
98 1135002 : symbol_in = symbol
99 1135002 : CALL uppercase(symbol_in)
100 10800077 : DO ielem = 0, nelem
101 10799985 : symb_ielem = ptable(ielem)%symbol
102 10799985 : CALL uppercase(symb_ielem)
103 10800077 : 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 1135002 : IF (PRESENT(found)) THEN
111 343673 : found = (ielem_found >= 0)
112 : ELSE
113 791329 : 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 343673 : IF (ielem_found >= 0) THEN
120 1134910 : IF (PRESENT(ielement)) ielement = ielem_found
121 1134910 : IF (PRESENT(number)) number = ptable(ielem_found)%number
122 1134910 : IF (PRESENT(amass)) amass = ptable(ielem_found)%amass
123 1134910 : IF (PRESENT(covalent_radius)) covalent_radius = ptable(ielem_found)%covalent_radius
124 1134910 : IF (PRESENT(metallic_radius)) metallic_radius = ptable(ielem_found)%metallic_radius
125 1134910 : IF (PRESENT(vdw_radius)) vdw_radius = ptable(ielem_found)%vdw_radius
126 : END IF
127 :
128 1135002 : 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 1358 : SUBROUTINE init_periodic_table()
137 :
138 : ! Dummy
139 1358 : ptable(0)%symbol = 'X '
140 1358 : ptable(0)%name = 'Dummy'
141 1358 : ptable(0)%number = 0
142 1358 : ptable(0)%amass = z
143 1358 : ptable(0)%covalent_radius = z
144 1358 : ptable(0)%metallic_radius = z
145 1358 : ptable(0)%vdw_radius = z
146 6790 : ptable(0)%e_conv(0:3) = [0, 0, 0, 0]
147 6790 : ptable(0)%eht_param(0:3) = [z, z, z, z]
148 :
149 : ! Hydrogen
150 1358 : ptable(1)%symbol = 'H '
151 1358 : ptable(1)%name = 'Hydrogen'
152 1358 : ptable(1)%number = 1
153 1358 : ptable(1)%amass = 1.00794_dp
154 1358 : ptable(1)%covalent_radius = 0.32_dp
155 1358 : ptable(1)%metallic_radius = z
156 1358 : ptable(1)%vdw_radius = 1.09_dp ! [2]
157 6790 : ptable(1)%e_conv(0:3) = [1, 0, 0, 0]
158 6790 : ptable(1)%eht_param(0:3) = [-13.60_dp, z, z, z]
159 :
160 : ! Helium
161 1358 : ptable(2)%symbol = 'He'
162 1358 : ptable(2)%name = 'Helium'
163 1358 : ptable(2)%number = 2
164 1358 : ptable(2)%amass = 4.002602_dp
165 1358 : ptable(2)%covalent_radius = 0.93_dp
166 1358 : ptable(2)%metallic_radius = z
167 1358 : ptable(2)%vdw_radius = 1.40_dp ! [1]
168 6790 : ptable(2)%e_conv(0:3) = [2, 0, 0, 0]
169 6790 : ptable(2)%eht_param(0:3) = [-23.40_dp, z, z, z]
170 :
171 : ! Lithium
172 1358 : ptable(3)%symbol = 'Li'
173 1358 : ptable(3)%name = 'Lithium'
174 1358 : ptable(3)%number = 3
175 1358 : ptable(3)%amass = 6.941_dp
176 1358 : ptable(3)%covalent_radius = 1.23_dp
177 1358 : ptable(3)%metallic_radius = 1.52_dp
178 1358 : ptable(3)%vdw_radius = 1.82_dp ! [1]
179 6790 : ptable(3)%e_conv(0:3) = [3, 0, 0, 0]
180 6790 : ptable(3)%eht_param(0:3) = [-5.40_dp, -3.50_dp, z, z]
181 :
182 : ! Beryllium
183 1358 : ptable(4)%symbol = 'Be'
184 1358 : ptable(4)%name = 'Beryllium'
185 1358 : ptable(4)%number = 4
186 1358 : ptable(4)%amass = 9.012182_dp
187 1358 : ptable(4)%covalent_radius = 0.90_dp
188 1358 : ptable(4)%metallic_radius = 1.12_dp
189 1358 : ptable(4)%vdw_radius = 1.53_dp ! [3]
190 6790 : ptable(4)%e_conv(0:3) = [4, 0, 0, 0]
191 6790 : ptable(4)%eht_param(0:3) = [-10.00_dp, -6.00_dp, z, z]
192 :
193 : ! Boron
194 1358 : ptable(5)%symbol = 'B '
195 1358 : ptable(5)%name = 'Boron'
196 1358 : ptable(5)%number = 5
197 1358 : ptable(5)%amass = 10.811_dp
198 1358 : ptable(5)%covalent_radius = 0.82_dp
199 1358 : ptable(5)%metallic_radius = z
200 1358 : ptable(5)%vdw_radius = 1.92_dp ! [3]
201 6790 : ptable(5)%e_conv(0:3) = [4, 1, 0, 0]
202 6790 : ptable(5)%eht_param(0:3) = [-15.20_dp, -8.50_dp, z, z]
203 :
204 : ! Carbon
205 1358 : ptable(6)%symbol = 'C '
206 1358 : ptable(6)%name = 'Carbon'
207 1358 : ptable(6)%number = 6
208 1358 : ptable(6)%amass = 12.0107_dp
209 1358 : ptable(6)%covalent_radius = 0.77_dp
210 1358 : ptable(6)%metallic_radius = z
211 1358 : ptable(6)%vdw_radius = 1.70_dp ! [1]
212 6790 : ptable(6)%e_conv(0:3) = [4, 2, 0, 0]
213 6790 : ptable(6)%eht_param(0:3) = [-21.40_dp, -11.40_dp, z, z]
214 :
215 : ! Nitrogen
216 1358 : ptable(7)%symbol = 'N '
217 1358 : ptable(7)%name = 'Nitrogen'
218 1358 : ptable(7)%number = 7
219 1358 : ptable(7)%amass = 14.0067_dp
220 1358 : ptable(7)%covalent_radius = 0.75_dp
221 1358 : ptable(7)%metallic_radius = z
222 1358 : ptable(7)%vdw_radius = 1.55_dp ! [1]
223 6790 : ptable(7)%e_conv(0:3) = [4, 3, 0, 0]
224 6790 : ptable(7)%eht_param(0:3) = [-26.00_dp, -13.40_dp, z, z]
225 :
226 : ! Oxygen
227 1358 : ptable(8)%symbol = 'O '
228 1358 : ptable(8)%name = 'Oxygen'
229 1358 : ptable(8)%number = 8
230 1358 : ptable(8)%amass = 15.9994_dp
231 1358 : ptable(8)%covalent_radius = 0.73_dp
232 1358 : ptable(8)%metallic_radius = z
233 1358 : ptable(8)%vdw_radius = 1.52_dp ! [1]
234 6790 : ptable(8)%e_conv(0:3) = [4, 4, 0, 0]
235 6790 : ptable(8)%eht_param(0:3) = [-32.30_dp, -14.80_dp, z, z]
236 :
237 : ! Fluorine
238 1358 : ptable(9)%symbol = 'F '
239 1358 : ptable(9)%name = 'Fluorine'
240 1358 : ptable(9)%number = 9
241 1358 : ptable(9)%amass = 18.9984032_dp
242 1358 : ptable(9)%covalent_radius = 0.72_dp
243 1358 : ptable(9)%metallic_radius = z
244 1358 : ptable(9)%vdw_radius = 1.47_dp ! [1]
245 6790 : ptable(9)%e_conv(0:3) = [4, 5, 0, 0]
246 6790 : ptable(9)%eht_param(0:3) = [-40.00_dp, -18.10_dp, z, z]
247 :
248 : ! Neon
249 1358 : ptable(10)%symbol = 'Ne'
250 1358 : ptable(10)%name = 'Neon'
251 1358 : ptable(10)%number = 10
252 1358 : ptable(10)%amass = 20.1797_dp
253 1358 : ptable(10)%covalent_radius = 0.71_dp
254 1358 : ptable(10)%metallic_radius = z
255 1358 : ptable(10)%vdw_radius = 1.54_dp ! [1]
256 6790 : ptable(10)%e_conv(0:3) = [4, 6, 0, 0]
257 6790 : ptable(10)%eht_param(0:3) = [-43.20_dp, -20.00_dp, z, z]
258 :
259 : ! Sodium
260 1358 : ptable(11)%symbol = 'Na'
261 1358 : ptable(11)%name = 'Sodium'
262 1358 : ptable(11)%number = 11
263 1358 : ptable(11)%amass = 22.98976928_dp
264 1358 : ptable(11)%covalent_radius = 1.54_dp
265 1358 : ptable(11)%metallic_radius = 1.86_dp
266 1358 : ptable(11)%vdw_radius = 2.27_dp ! [1]
267 6790 : ptable(11)%e_conv(0:3) = [5, 6, 0, 0]
268 6790 : ptable(11)%eht_param(0:3) = [-5.10_dp, -3.00_dp, z, z]
269 :
270 : ! Magnesium
271 1358 : ptable(12)%symbol = 'Mg'
272 1358 : ptable(12)%name = 'Magnesium'
273 1358 : ptable(12)%number = 12
274 1358 : ptable(12)%amass = 24.305_dp
275 1358 : ptable(12)%covalent_radius = 1.36_dp
276 1358 : ptable(12)%metallic_radius = 1.60_dp
277 1358 : ptable(12)%vdw_radius = 1.73_dp ! [1]
278 6790 : ptable(12)%e_conv(0:3) = [6, 6, 0, 0]
279 6790 : ptable(12)%eht_param(0:3) = [-9.00_dp, -4.50_dp, z, z]
280 :
281 : ! Aluminium
282 1358 : ptable(13)%symbol = 'Al'
283 1358 : ptable(13)%name = 'Aluminium'
284 1358 : ptable(13)%number = 13
285 1358 : ptable(13)%amass = 26.9815386_dp
286 1358 : ptable(13)%covalent_radius = 1.18_dp
287 1358 : ptable(13)%metallic_radius = 1.43_dp
288 1358 : ptable(13)%vdw_radius = 1.84_dp ! [3]
289 6790 : ptable(13)%e_conv(0:3) = [6, 7, 0, 0]
290 6790 : ptable(13)%eht_param(0:3) = [-12.30_dp, -6.50_dp, z, z]
291 :
292 : ! Silicon
293 1358 : ptable(14)%symbol = 'Si'
294 1358 : ptable(14)%name = 'Silicon'
295 1358 : ptable(14)%number = 14
296 1358 : ptable(14)%amass = 28.0855_dp
297 1358 : ptable(14)%covalent_radius = 1.11_dp
298 1358 : ptable(14)%metallic_radius = z
299 1358 : ptable(14)%vdw_radius = 2.10_dp ! [1]
300 6790 : ptable(14)%e_conv(0:3) = [6, 8, 0, 0]
301 6790 : ptable(14)%eht_param(0:3) = [-17.30_dp, -9.20_dp, z, z]
302 :
303 : ! Phosphorus
304 1358 : ptable(15)%symbol = 'P '
305 1358 : ptable(15)%name = 'Phosphorus'
306 1358 : ptable(15)%number = 15
307 1358 : ptable(15)%amass = 30.973762_dp
308 1358 : ptable(15)%covalent_radius = 1.06_dp
309 1358 : ptable(15)%metallic_radius = z
310 1358 : ptable(15)%vdw_radius = 1.80_dp ! [1]
311 6790 : ptable(15)%e_conv(0:3) = [6, 9, 0, 0]
312 6790 : ptable(15)%eht_param(0:3) = [-18.60_dp, -14.00_dp, z, z]
313 :
314 : ! Sulfur
315 1358 : ptable(16)%symbol = 'S '
316 1358 : ptable(16)%name = 'Sulfur'
317 1358 : ptable(16)%number = 16
318 1358 : ptable(16)%amass = 32.065_dp
319 1358 : ptable(16)%covalent_radius = 1.02_dp
320 1358 : ptable(16)%metallic_radius = z
321 1358 : ptable(16)%vdw_radius = 1.80_dp ! [1]
322 6790 : ptable(16)%e_conv(0:3) = [6, 10, 0, 0]
323 6790 : ptable(16)%eht_param(0:3) = [-20.00_dp, -11.00_dp, z, z]
324 :
325 : ! Chlorine
326 1358 : ptable(17)%symbol = 'Cl'
327 1358 : ptable(17)%name = 'Chlorine'
328 1358 : ptable(17)%number = 17
329 1358 : ptable(17)%amass = 35.453_dp
330 1358 : ptable(17)%covalent_radius = 0.99_dp
331 1358 : ptable(17)%metallic_radius = z
332 1358 : ptable(17)%vdw_radius = 1.75_dp ! [1]
333 6790 : ptable(17)%e_conv(0:3) = [6, 11, 0, 0]
334 6790 : ptable(17)%eht_param(0:3) = [-26.30_dp, -14.20_dp, z, z]
335 :
336 : ! Argon
337 1358 : ptable(18)%symbol = 'Ar'
338 1358 : ptable(18)%name = 'Argon'
339 1358 : ptable(18)%number = 18
340 1358 : ptable(18)%amass = 39.948_dp
341 1358 : ptable(18)%covalent_radius = 0.98_dp
342 1358 : ptable(18)%metallic_radius = z
343 1358 : ptable(18)%vdw_radius = 1.88_dp ! [1]
344 6790 : ptable(18)%e_conv(0:3) = [6, 12, 0, 0]
345 6790 : ptable(18)%eht_param(0:3) = [z, z, z, z]
346 :
347 : ! Potassium
348 1358 : ptable(19)%symbol = 'K '
349 1358 : ptable(19)%name = 'Potassium'
350 1358 : ptable(19)%number = 19
351 1358 : ptable(19)%amass = 39.0983_dp
352 1358 : ptable(19)%covalent_radius = 2.03_dp
353 1358 : ptable(19)%metallic_radius = 2.27_dp
354 1358 : ptable(19)%vdw_radius = 2.75_dp ! [1]
355 6790 : ptable(19)%e_conv(0:3) = [7, 12, 0, 0]
356 6790 : ptable(19)%eht_param(0:3) = [-4.34_dp, -2.73_dp, z, z]
357 :
358 : ! Calcium
359 1358 : ptable(20)%symbol = 'Ca'
360 1358 : ptable(20)%name = 'Calcium'
361 1358 : ptable(20)%number = 20
362 1358 : ptable(20)%amass = 40.078_dp
363 1358 : ptable(20)%covalent_radius = 1.74_dp
364 1358 : ptable(20)%metallic_radius = 1.97_dp
365 1358 : ptable(20)%vdw_radius = 2.31_dp ! [3]
366 6790 : ptable(20)%e_conv(0:3) = [8, 12, 0, 0]
367 6790 : ptable(20)%eht_param(0:3) = [-7.00_dp, -4.00_dp, z, z]
368 :
369 : ! Scandium
370 1358 : ptable(21)%symbol = 'Sc'
371 1358 : ptable(21)%name = 'Scandium'
372 1358 : ptable(21)%number = 21
373 1358 : ptable(21)%amass = 44.955912_dp
374 1358 : ptable(21)%covalent_radius = 1.44_dp
375 1358 : ptable(21)%metallic_radius = 1.62_dp
376 1358 : ptable(21)%vdw_radius = 2.11_dp ! [3]
377 6790 : ptable(21)%e_conv(0:3) = [8, 12, 1, 0]
378 6790 : ptable(21)%eht_param(0:3) = [-8.87_dp, -2.75_dp, -8.51_dp, z]
379 :
380 : ! Titanium
381 1358 : ptable(22)%symbol = 'Ti'
382 1358 : ptable(22)%name = 'Titanium'
383 1358 : ptable(22)%number = 22
384 1358 : ptable(22)%amass = 47.867_dp
385 1358 : ptable(22)%covalent_radius = 1.32_dp
386 1358 : ptable(22)%metallic_radius = 1.47_dp
387 1358 : ptable(22)%vdw_radius = scale2vdw(ptable(22)%metallic_radius)
388 6790 : ptable(22)%e_conv(0:3) = [8, 12, 2, 0]
389 6790 : ptable(22)%eht_param(0:3) = [-8.97_dp, -5.44_dp, -10.81_dp, z]
390 :
391 : ! Vanadium
392 1358 : ptable(23)%symbol = 'V '
393 1358 : ptable(23)%name = 'Vanadium'
394 1358 : ptable(23)%number = 23
395 1358 : ptable(23)%amass = 50.9415_dp
396 1358 : ptable(23)%covalent_radius = 1.22_dp
397 1358 : ptable(23)%metallic_radius = 1.34_dp
398 1358 : ptable(23)%vdw_radius = scale2vdw(ptable(23)%metallic_radius)
399 6790 : ptable(23)%e_conv(0:3) = [8, 12, 3, 0]
400 6790 : ptable(23)%eht_param(0:3) = [-8.81_dp, -5.52_dp, -11.00_dp, z]
401 :
402 : ! Chromium
403 1358 : ptable(24)%symbol = 'Cr'
404 1358 : ptable(24)%name = 'Chromium'
405 1358 : ptable(24)%number = 24
406 1358 : ptable(24)%amass = 51.9961_dp
407 1358 : ptable(24)%covalent_radius = 1.18_dp
408 1358 : ptable(24)%metallic_radius = 1.28_dp
409 1358 : ptable(24)%vdw_radius = scale2vdw(ptable(24)%metallic_radius)
410 6790 : ptable(24)%e_conv(0:3) = [7, 12, 5, 0]
411 6790 : ptable(24)%eht_param(0:3) = [-8.66_dp, -5.24_dp, -11.22_dp, z]
412 :
413 : ! Manganese
414 1358 : ptable(25)%symbol = 'Mn'
415 1358 : ptable(25)%name = 'Manganese'
416 1358 : ptable(25)%number = 25
417 1358 : ptable(25)%amass = 54.938045_dp
418 1358 : ptable(25)%covalent_radius = 1.17_dp
419 1358 : ptable(25)%metallic_radius = 1.27_dp
420 1358 : ptable(25)%vdw_radius = scale2vdw(ptable(25)%metallic_radius)
421 6790 : ptable(25)%e_conv(0:3) = [8, 12, 5, 0]
422 6790 : ptable(25)%eht_param(0:3) = [-9.75_dp, -5.89_dp, -11.67_dp, z]
423 :
424 : ! Iron
425 1358 : ptable(26)%symbol = 'Fe'
426 1358 : ptable(26)%name = 'Iron'
427 1358 : ptable(26)%number = 26
428 1358 : ptable(26)%amass = 55.845_dp
429 1358 : ptable(26)%covalent_radius = 1.17_dp
430 1358 : ptable(26)%metallic_radius = 1.26_dp
431 1358 : ptable(26)%vdw_radius = scale2vdw(ptable(26)%metallic_radius)
432 6790 : ptable(26)%e_conv(0:3) = [8, 12, 6, 0]
433 6790 : ptable(26)%eht_param(0:3) = [-9.10_dp, -5.32_dp, -12.60_dp, z]
434 :
435 : ! Cobalt
436 1358 : ptable(27)%symbol = 'Co'
437 1358 : ptable(27)%name = 'Cobalt'
438 1358 : ptable(27)%number = 27
439 1358 : ptable(27)%amass = 58.933195_dp
440 1358 : ptable(27)%covalent_radius = 1.16_dp
441 1358 : ptable(27)%metallic_radius = 1.25_dp
442 1358 : ptable(27)%vdw_radius = scale2vdw(ptable(27)%metallic_radius)
443 6790 : ptable(27)%e_conv(0:3) = [8, 12, 7, 0]
444 6790 : ptable(27)%eht_param(0:3) = [-9.21_dp, -5.29_dp, -13.18_dp, z]
445 :
446 : ! Nickel
447 1358 : ptable(28)%symbol = 'Ni'
448 1358 : ptable(28)%name = 'Nickel'
449 1358 : ptable(28)%number = 28
450 1358 : ptable(28)%amass = 58.6934_dp
451 1358 : ptable(28)%covalent_radius = 1.15_dp
452 1358 : ptable(28)%metallic_radius = 1.24_dp
453 1358 : ptable(28)%vdw_radius = 1.63_dp ! [1]
454 6790 : ptable(28)%e_conv(0:3) = [8, 12, 8, 0]
455 6790 : ptable(28)%eht_param(0:3) = [-9.17_dp, -5.15_dp, -13.49_dp, z]
456 :
457 : ! Copper
458 1358 : ptable(29)%symbol = 'Cu'
459 1358 : ptable(29)%name = 'Copper'
460 1358 : ptable(29)%number = 29
461 1358 : ptable(29)%amass = 63.546_dp
462 1358 : ptable(29)%covalent_radius = 1.17_dp
463 1358 : ptable(29)%metallic_radius = 1.28_dp
464 1358 : ptable(29)%vdw_radius = 1.40_dp ! [1]
465 6790 : ptable(29)%e_conv(0:3) = [7, 12, 10, 0]
466 6790 : ptable(29)%eht_param(0:3) = [-11.40_dp, -6.06_dp, -14.00_dp, z]
467 :
468 : ! Zinc
469 1358 : ptable(30)%symbol = 'Zn'
470 1358 : ptable(30)%name = 'Zinc'
471 1358 : ptable(30)%number = 30
472 1358 : ptable(30)%amass = 65.38_dp
473 1358 : ptable(30)%covalent_radius = 1.25_dp
474 1358 : ptable(30)%metallic_radius = 1.34_dp
475 1358 : ptable(30)%vdw_radius = 1.39_dp ! [1]
476 6790 : ptable(30)%e_conv(0:3) = [8, 12, 10, 0]
477 6790 : ptable(30)%eht_param(0:3) = [-12.41_dp, -6.53_dp, z, z]
478 :
479 : ! Gallium
480 1358 : ptable(31)%symbol = 'Ga'
481 1358 : ptable(31)%name = 'Gallium'
482 1358 : ptable(31)%number = 31
483 1358 : ptable(31)%amass = 69.723_dp
484 1358 : ptable(31)%covalent_radius = 1.26_dp
485 1358 : ptable(31)%metallic_radius = 1.35_dp
486 1358 : ptable(31)%vdw_radius = 1.87_dp ! [1]
487 6790 : ptable(31)%e_conv(0:3) = [8, 13, 10, 0]
488 6790 : ptable(31)%eht_param(0:3) = [-14.58_dp, -6.75_dp, z, z]
489 :
490 : ! Germanium
491 1358 : ptable(32)%symbol = 'Ge'
492 1358 : ptable(32)%name = 'Germanium'
493 1358 : ptable(32)%number = 32
494 1358 : ptable(32)%amass = 72.64_dp
495 1358 : ptable(32)%covalent_radius = 1.22_dp
496 1358 : ptable(32)%metallic_radius = z
497 1358 : ptable(32)%vdw_radius = 2.11_dp ! [3]
498 6790 : ptable(32)%e_conv(0:3) = [8, 14, 10, 0]
499 6790 : ptable(32)%eht_param(0:3) = [-16.00_dp, -9.00_dp, z, z]
500 :
501 : ! Arsenic
502 1358 : ptable(33)%symbol = 'As'
503 1358 : ptable(33)%name = 'Arsenic'
504 1358 : ptable(33)%number = 33
505 1358 : ptable(33)%amass = 74.9216_dp
506 1358 : ptable(33)%covalent_radius = 1.20_dp
507 1358 : ptable(33)%metallic_radius = z
508 1358 : ptable(33)%vdw_radius = 1.85_dp ! [1]
509 6790 : ptable(33)%e_conv(0:3) = [8, 15, 10, 0]
510 6790 : ptable(33)%eht_param(0:3) = [-16.22_dp, -12.16_dp, z, z]
511 :
512 : ! Selenium
513 1358 : ptable(34)%symbol = 'Se'
514 1358 : ptable(34)%name = 'Selenium'
515 1358 : ptable(34)%number = 34
516 1358 : ptable(34)%amass = 78.96_dp
517 1358 : ptable(34)%covalent_radius = 1.16_dp
518 1358 : ptable(34)%metallic_radius = z
519 1358 : ptable(34)%vdw_radius = 1.90_dp ! [1]
520 6790 : ptable(34)%e_conv(0:3) = [8, 16, 10, 0]
521 6790 : ptable(34)%eht_param(0:3) = [-20.50_dp, -14.40_dp, z, z]
522 :
523 : ! Bromine
524 1358 : ptable(35)%symbol = 'Br'
525 1358 : ptable(35)%name = 'Bromine'
526 1358 : ptable(35)%number = 35
527 1358 : ptable(35)%amass = 79.904_dp
528 1358 : ptable(35)%covalent_radius = 1.14_dp
529 1358 : ptable(35)%metallic_radius = z
530 1358 : ptable(35)%vdw_radius = 1.85_dp ! [1]
531 6790 : ptable(35)%e_conv(0:3) = [8, 17, 10, 0]
532 6790 : ptable(35)%eht_param(0:3) = [-22.07_dp, -13.10_dp, z, z]
533 :
534 : ! Krypton
535 1358 : ptable(36)%symbol = 'Kr'
536 1358 : ptable(36)%name = 'Krypton'
537 1358 : ptable(36)%number = 36
538 1358 : ptable(36)%amass = 83.798_dp
539 1358 : ptable(36)%covalent_radius = 1.12_dp
540 1358 : ptable(36)%metallic_radius = z
541 1358 : ptable(36)%vdw_radius = 2.02_dp ! [1]
542 6790 : ptable(36)%e_conv(0:3) = [8, 18, 10, 0]
543 6790 : ptable(36)%eht_param(0:3) = [z, z, z, z]
544 :
545 : ! Rubidium
546 1358 : ptable(37)%symbol = 'Rb'
547 1358 : ptable(37)%name = 'Rubidium'
548 1358 : ptable(37)%number = 37
549 1358 : ptable(37)%amass = 85.4678_dp
550 1358 : ptable(37)%covalent_radius = 2.16_dp
551 1358 : ptable(37)%metallic_radius = 2.48_dp
552 1358 : ptable(37)%vdw_radius = 3.03_dp ! [3]
553 6790 : ptable(37)%e_conv(0:3) = [9, 18, 10, 0]
554 6790 : ptable(37)%eht_param(0:3) = [-4.18_dp, -2.60_dp, z, z]
555 :
556 : ! Strontium
557 1358 : ptable(38)%symbol = 'Sr'
558 1358 : ptable(38)%name = 'Strontium'
559 1358 : ptable(38)%number = 38
560 1358 : ptable(38)%amass = 87.62_dp
561 1358 : ptable(38)%covalent_radius = 1.91_dp
562 1358 : ptable(38)%metallic_radius = 2.15_dp
563 1358 : ptable(38)%vdw_radius = 2.49_dp ! [3]
564 6790 : ptable(38)%e_conv(0:3) = [10, 18, 10, 0]
565 6790 : ptable(38)%eht_param(0:3) = [-6.62_dp, -3.92_dp, z, z]
566 :
567 : ! Yttrium
568 1358 : ptable(39)%symbol = 'Y '
569 1358 : ptable(39)%name = 'Yttrium'
570 1358 : ptable(39)%number = 39
571 1358 : ptable(39)%amass = 88.90585_dp
572 1358 : ptable(39)%covalent_radius = 1.62_dp
573 1358 : ptable(39)%metallic_radius = 1.80_dp
574 1358 : ptable(39)%vdw_radius = scale2vdw(ptable(39)%metallic_radius)
575 6790 : ptable(39)%e_conv(0:3) = [10, 18, 11, 0]
576 6790 : ptable(39)%eht_param(0:3) = [z, z, z, z]
577 :
578 : ! Zirconium
579 1358 : ptable(40)%symbol = 'Zr'
580 1358 : ptable(40)%name = 'Zirconium'
581 1358 : ptable(40)%number = 40
582 1358 : ptable(40)%amass = 91.224_dp
583 1358 : ptable(40)%covalent_radius = 1.45_dp
584 1358 : ptable(40)%metallic_radius = 1.60_dp
585 1358 : ptable(40)%vdw_radius = scale2vdw(ptable(40)%metallic_radius)
586 6790 : ptable(40)%e_conv(0:3) = [10, 18, 12, 0]
587 6790 : ptable(40)%eht_param(0:3) = [-8.00_dp, -5.40_dp, -10.20_dp, z]
588 :
589 : ! Niobium
590 1358 : ptable(41)%symbol = 'Nb'
591 1358 : ptable(41)%name = 'Niobium'
592 1358 : ptable(41)%number = 41
593 1358 : ptable(41)%amass = 92.90638_dp
594 1358 : ptable(41)%covalent_radius = 1.34_dp
595 1358 : ptable(41)%metallic_radius = 1.46_dp
596 1358 : ptable(41)%vdw_radius = scale2vdw(ptable(41)%metallic_radius)
597 6790 : ptable(41)%e_conv(0:3) = [9, 18, 14, 0]
598 6790 : ptable(41)%eht_param(0:3) = [-10.10_dp, -6.86_dp, -12.10_dp, z]
599 :
600 : ! Molybdenum
601 1358 : ptable(42)%symbol = 'Mo'
602 1358 : ptable(42)%name = 'Molybdenum'
603 1358 : ptable(42)%number = 42
604 1358 : ptable(42)%amass = 95.96_dp
605 1358 : ptable(42)%covalent_radius = 1.30_dp
606 1358 : ptable(42)%metallic_radius = 1.39_dp
607 1358 : ptable(42)%vdw_radius = scale2vdw(ptable(42)%metallic_radius)
608 6790 : ptable(42)%e_conv(0:3) = [9, 18, 15, 0]
609 6790 : ptable(42)%eht_param(0:3) = [-8.34_dp, -5.25_dp, -10.50_dp, z]
610 :
611 : ! Technetium
612 1358 : ptable(43)%symbol = 'Tc'
613 1358 : ptable(43)%name = 'Technetium'
614 1358 : ptable(43)%number = 43
615 1358 : ptable(43)%amass = 97.9072_dp ! (98)
616 1358 : ptable(43)%covalent_radius = 1.27_dp
617 1358 : ptable(43)%metallic_radius = 1.36_dp
618 1358 : ptable(43)%vdw_radius = scale2vdw(ptable(43)%metallic_radius)
619 6790 : ptable(43)%e_conv(0:3) = [10, 18, 15, 0]
620 6790 : ptable(43)%eht_param(0:3) = [-10.07_dp, -5.40_dp, -12.82_dp, z]
621 :
622 : ! Ruthenium
623 1358 : ptable(44)%symbol = 'Ru'
624 1358 : ptable(44)%name = 'Ruthenium'
625 1358 : ptable(44)%number = 44
626 1358 : ptable(44)%amass = 101.07_dp
627 1358 : ptable(44)%covalent_radius = 1.25_dp
628 1358 : ptable(44)%metallic_radius = 1.34_dp
629 1358 : ptable(44)%vdw_radius = scale2vdw(ptable(44)%metallic_radius)
630 6790 : ptable(44)%e_conv(0:3) = [9, 18, 17, 0]
631 6790 : ptable(44)%eht_param(0:3) = [-10.40_dp, -6.87_dp, -14.90_dp, z]
632 :
633 : ! Rhodium
634 1358 : ptable(45)%symbol = 'Rh'
635 1358 : ptable(45)%name = 'Rhodium'
636 1358 : ptable(45)%number = 45
637 1358 : ptable(45)%amass = 102.9055_dp
638 1358 : ptable(45)%covalent_radius = 1.25_dp
639 1358 : ptable(45)%metallic_radius = 1.34_dp
640 1358 : ptable(45)%vdw_radius = scale2vdw(ptable(45)%metallic_radius)
641 6790 : ptable(45)%e_conv(0:3) = [9, 18, 18, 0]
642 6790 : ptable(45)%eht_param(0:3) = [-8.09_dp, -4.57_dp, -12.50_dp, z]
643 :
644 : ! Palladium
645 1358 : ptable(46)%symbol = 'Pd'
646 1358 : ptable(46)%name = 'Palladium'
647 1358 : ptable(46)%number = 46
648 1358 : ptable(46)%amass = 106.42_dp
649 1358 : ptable(46)%covalent_radius = 1.28_dp
650 1358 : ptable(46)%metallic_radius = 1.37_dp
651 1358 : ptable(46)%vdw_radius = 1.63_dp ! [1]
652 6790 : ptable(46)%e_conv(0:3) = [8, 18, 20, 0]
653 6790 : ptable(46)%eht_param(0:3) = [-7.32_dp, -3.75_dp, -12.02_dp, z]
654 :
655 : ! Silver
656 1358 : ptable(47)%symbol = 'Ag'
657 1358 : ptable(47)%name = 'Silver'
658 1358 : ptable(47)%number = 47
659 1358 : ptable(47)%amass = 107.8682_dp
660 1358 : ptable(47)%covalent_radius = 1.34_dp
661 1358 : ptable(47)%metallic_radius = 1.44_dp
662 1358 : ptable(47)%vdw_radius = 1.72_dp ! [1]
663 6790 : ptable(47)%e_conv(0:3) = [9, 18, 20, 0]
664 6790 : ptable(47)%eht_param(0:3) = [z, z, z, z]
665 :
666 : ! Cadmium
667 1358 : ptable(48)%symbol = 'Cd'
668 1358 : ptable(48)%name = 'Cadmium'
669 1358 : ptable(48)%number = 48
670 1358 : ptable(48)%amass = 112.411_dp
671 1358 : ptable(48)%covalent_radius = 1.48_dp
672 1358 : ptable(48)%metallic_radius = 1.51_dp
673 1358 : ptable(48)%vdw_radius = 1.58_dp ! [1]
674 6790 : ptable(48)%e_conv(0:3) = [10, 18, 20, 0]
675 6790 : ptable(48)%eht_param(0:3) = [z, z, z, z]
676 :
677 : ! Indium
678 1358 : ptable(49)%symbol = 'In'
679 1358 : ptable(49)%name = 'Indium'
680 1358 : ptable(49)%number = 49
681 1358 : ptable(49)%amass = 114.818_dp
682 1358 : ptable(49)%covalent_radius = 1.44_dp
683 1358 : ptable(49)%metallic_radius = 1.67_dp
684 1358 : ptable(49)%vdw_radius = 1.93_dp ! [1]
685 6790 : ptable(49)%e_conv(0:3) = [10, 19, 20, 0]
686 6790 : ptable(49)%eht_param(0:3) = [-12.60_dp, -6.19_dp, z, z]
687 :
688 : ! Tin
689 1358 : ptable(50)%symbol = 'Sn'
690 1358 : ptable(50)%name = 'Tin'
691 1358 : ptable(50)%number = 50
692 1358 : ptable(50)%amass = 118.71_dp
693 1358 : ptable(50)%covalent_radius = 1.41_dp
694 1358 : ptable(50)%metallic_radius = z
695 1358 : ptable(50)%vdw_radius = 2.17_dp ! [1]
696 6790 : ptable(50)%e_conv(0:3) = [10, 20, 20, 0]
697 6790 : ptable(50)%eht_param(0:3) = [-16.16_dp, -8.32_dp, z, z]
698 :
699 : ! Antimony
700 1358 : ptable(51)%symbol = 'Sb'
701 1358 : ptable(51)%name = 'Antimony'
702 1358 : ptable(51)%number = 51
703 1358 : ptable(51)%amass = 121.76_dp
704 1358 : ptable(51)%covalent_radius = 1.40_dp
705 1358 : ptable(51)%metallic_radius = z
706 1358 : ptable(51)%vdw_radius = 2.06_dp ! [3]
707 6790 : ptable(51)%e_conv(0:3) = [10, 21, 20, 0]
708 6790 : ptable(51)%eht_param(0:3) = [-18.80_dp, -11.70_dp, z, z]
709 :
710 : ! Tellurium
711 1358 : ptable(52)%symbol = 'Te'
712 1358 : ptable(52)%name = 'Tellurium'
713 1358 : ptable(52)%number = 52
714 1358 : ptable(52)%amass = 127.6_dp
715 1358 : ptable(52)%covalent_radius = 1.36_dp
716 1358 : ptable(52)%metallic_radius = z
717 1358 : ptable(52)%vdw_radius = 2.06_dp ! [1]
718 6790 : ptable(52)%e_conv(0:3) = [10, 22, 20, 0]
719 6790 : ptable(52)%eht_param(0:3) = [-20.80_dp, -13.20_dp, z, z]
720 :
721 : ! Iodine
722 1358 : ptable(53)%symbol = 'I '
723 1358 : ptable(53)%name = 'Iodine'
724 1358 : ptable(53)%number = 53
725 1358 : ptable(53)%amass = 126.90447_dp
726 1358 : ptable(53)%covalent_radius = 1.33_dp
727 1358 : ptable(53)%metallic_radius = z
728 1358 : ptable(53)%vdw_radius = 1.98_dp ! [1]
729 6790 : ptable(53)%e_conv(0:3) = [10, 23, 20, 0]
730 6790 : ptable(53)%eht_param(0:3) = [-18.00_dp, -12.70_dp, z, z]
731 :
732 : ! Xenon
733 1358 : ptable(54)%symbol = 'Xe'
734 1358 : ptable(54)%name = 'Xenon'
735 1358 : ptable(54)%number = 54
736 1358 : ptable(54)%amass = 131.293_dp
737 1358 : ptable(54)%covalent_radius = 1.31_dp
738 1358 : ptable(54)%metallic_radius = z
739 1358 : ptable(54)%vdw_radius = 2.16_dp ! [1]
740 6790 : ptable(54)%e_conv(0:3) = [10, 24, 20, 0]
741 6790 : ptable(54)%eht_param(0:3) = [z, z, z, z]
742 :
743 : ! Cesium
744 1358 : ptable(55)%symbol = 'Cs'
745 1358 : ptable(55)%name = 'Cesium'
746 1358 : ptable(55)%number = 55
747 1358 : ptable(55)%amass = 132.9054519_dp
748 1358 : ptable(55)%covalent_radius = 2.35_dp
749 1358 : ptable(55)%metallic_radius = 2.65_dp
750 1358 : ptable(55)%vdw_radius = 3.43_dp ! [3]
751 6790 : ptable(55)%e_conv(0:3) = [11, 24, 20, 0]
752 6790 : ptable(55)%eht_param(0:3) = [-3.88_dp, -2.49_dp, z, z]
753 :
754 : ! Barium
755 1358 : ptable(56)%symbol = 'Ba'
756 1358 : ptable(56)%name = 'Barium'
757 1358 : ptable(56)%number = 56
758 1358 : ptable(56)%amass = 137.327_dp
759 1358 : ptable(56)%covalent_radius = 1.98_dp
760 1358 : ptable(56)%metallic_radius = 2.22_dp
761 1358 : ptable(56)%vdw_radius = 2.68_dp ! [3]
762 6790 : ptable(56)%e_conv(0:3) = [12, 24, 20, 0]
763 6790 : ptable(56)%eht_param(0:3) = [z, z, z, z]
764 :
765 : ! Lanthanum
766 1358 : ptable(57)%symbol = 'La'
767 1358 : ptable(57)%name = 'Lanthanum'
768 1358 : ptable(57)%number = 57
769 1358 : ptable(57)%amass = 138.90547_dp
770 1358 : ptable(57)%covalent_radius = 1.69_dp
771 1358 : ptable(57)%metallic_radius = 1.87_dp
772 1358 : ptable(57)%vdw_radius = scale2vdw(ptable(57)%metallic_radius)
773 6790 : ptable(57)%e_conv(0:3) = [12, 24, 21, 0]
774 6790 : ptable(57)%eht_param(0:3) = [-7.67_dp, -5.01_dp, -8.21_dp, z]
775 :
776 : ! Cerium
777 1358 : ptable(58)%symbol = 'Ce'
778 1358 : ptable(58)%name = 'Cerium'
779 1358 : ptable(58)%number = 58
780 1358 : ptable(58)%amass = 140.116_dp
781 1358 : ptable(58)%covalent_radius = 1.65_dp
782 1358 : ptable(58)%metallic_radius = 1.818_dp
783 1358 : ptable(58)%vdw_radius = scale2vdw(ptable(58)%metallic_radius)
784 6790 : ptable(58)%e_conv(0:3) = [12, 24, 21, 1]
785 6790 : ptable(58)%eht_param(0:3) = [z, z, z, z]
786 :
787 : ! Praseodymium
788 1358 : ptable(59)%symbol = 'Pr'
789 1358 : ptable(59)%name = 'Praseodymium'
790 1358 : ptable(59)%number = 59
791 1358 : ptable(59)%amass = 140.90765_dp
792 1358 : ptable(59)%covalent_radius = 1.65_dp
793 1358 : ptable(59)%metallic_radius = 1.824_dp
794 1358 : ptable(59)%vdw_radius = scale2vdw(ptable(59)%metallic_radius)
795 6790 : ptable(59)%e_conv(0:3) = [12, 24, 20, 3]
796 6790 : ptable(59)%eht_param(0:3) = [z, z, z, z]
797 :
798 : ! Neodymium
799 1358 : ptable(60)%symbol = 'Nd'
800 1358 : ptable(60)%name = 'Neodymium'
801 1358 : ptable(60)%number = 60
802 1358 : ptable(60)%amass = 144.242_dp
803 1358 : ptable(60)%covalent_radius = 1.64_dp
804 1358 : ptable(60)%metallic_radius = 1.814_dp
805 1358 : ptable(60)%vdw_radius = scale2vdw(ptable(60)%metallic_radius)
806 6790 : ptable(60)%e_conv(0:3) = [12, 24, 20, 4]
807 6790 : ptable(60)%eht_param(0:3) = [z, z, z, z]
808 :
809 : ! Promethium
810 1358 : ptable(61)%symbol = 'Pm'
811 1358 : ptable(61)%name = 'Promethium'
812 1358 : ptable(61)%number = 61
813 1358 : ptable(61)%amass = 144.9127_dp ! (145)
814 1358 : ptable(61)%covalent_radius = 1.63_dp
815 1358 : ptable(61)%metallic_radius = 1.834_dp
816 1358 : ptable(61)%vdw_radius = scale2vdw(ptable(61)%metallic_radius)
817 6790 : ptable(61)%e_conv(0:3) = [12, 24, 20, 5]
818 6790 : ptable(61)%eht_param(0:3) = [z, z, z, z]
819 :
820 : ! Samarium
821 1358 : ptable(62)%symbol = 'Sm'
822 1358 : ptable(62)%name = 'Samarium'
823 1358 : ptable(62)%number = 62
824 1358 : ptable(62)%amass = 150.36_dp
825 1358 : ptable(62)%covalent_radius = 1.62_dp
826 1358 : ptable(62)%metallic_radius = 1.804_dp
827 1358 : ptable(62)%vdw_radius = scale2vdw(ptable(62)%metallic_radius)
828 6790 : ptable(62)%e_conv(0:3) = [12, 24, 20, 6]
829 6790 : ptable(62)%eht_param(0:3) = [-4.86_dp, -4.86_dp, -6.06_dp, -11.28_dp]
830 :
831 : ! Europium
832 1358 : ptable(63)%symbol = 'Eu'
833 1358 : ptable(63)%name = 'Europium'
834 1358 : ptable(63)%number = 63
835 1358 : ptable(63)%amass = 151.964_dp
836 1358 : ptable(63)%covalent_radius = 1.85_dp
837 1358 : ptable(63)%metallic_radius = 1.804_dp
838 1358 : ptable(63)%vdw_radius = scale2vdw(ptable(63)%metallic_radius)
839 6790 : ptable(63)%e_conv(0:3) = [12, 24, 20, 7]
840 6790 : ptable(63)%eht_param(0:3) = [z, z, z, z]
841 :
842 : ! Gadolinium
843 1358 : ptable(64)%symbol = 'Gd'
844 1358 : ptable(64)%name = 'Gadolinium'
845 1358 : ptable(64)%number = 64
846 1358 : ptable(64)%amass = 157.25_dp
847 1358 : ptable(64)%covalent_radius = 1.61_dp
848 1358 : ptable(64)%metallic_radius = 1.804_dp
849 1358 : ptable(64)%vdw_radius = scale2vdw(ptable(64)%metallic_radius)
850 6790 : ptable(64)%e_conv(0:3) = [12, 24, 21, 7]
851 6790 : ptable(64)%eht_param(0:3) = [z, z, z, z]
852 :
853 : ! Terbium
854 1358 : ptable(65)%symbol = 'Tb'
855 1358 : ptable(65)%name = 'Terbium'
856 1358 : ptable(65)%number = 65
857 1358 : ptable(65)%amass = 158.92535_dp
858 1358 : ptable(65)%covalent_radius = 1.59_dp
859 1358 : ptable(65)%metallic_radius = 1.773_dp
860 1358 : ptable(65)%vdw_radius = scale2vdw(ptable(65)%metallic_radius)
861 6790 : ptable(65)%e_conv(0:3) = [12, 24, 20, 9]
862 6790 : ptable(65)%eht_param(0:3) = [z, z, z, z]
863 :
864 : ! Dysprosium
865 1358 : ptable(66)%symbol = 'Dy'
866 1358 : ptable(66)%name = 'Dysprosium'
867 1358 : ptable(66)%number = 66
868 1358 : ptable(66)%amass = 162.5_dp
869 1358 : ptable(66)%covalent_radius = 1.59_dp
870 1358 : ptable(66)%metallic_radius = 1.781_dp
871 1358 : ptable(66)%vdw_radius = scale2vdw(ptable(66)%metallic_radius)
872 6790 : ptable(66)%e_conv(0:3) = [12, 24, 20, 10]
873 6790 : ptable(66)%eht_param(0:3) = [z, z, z, z]
874 :
875 : ! Holmium
876 1358 : ptable(67)%symbol = 'Ho'
877 1358 : ptable(67)%name = 'Holmium'
878 1358 : ptable(67)%number = 67
879 1358 : ptable(67)%amass = 164.93032_dp
880 1358 : ptable(67)%covalent_radius = 1.58_dp
881 1358 : ptable(67)%metallic_radius = 1.762_dp
882 1358 : ptable(67)%vdw_radius = scale2vdw(ptable(67)%metallic_radius)
883 6790 : ptable(67)%e_conv(0:3) = [12, 24, 20, 11]
884 6790 : ptable(67)%eht_param(0:3) = [z, z, z, z]
885 :
886 : ! Erbium
887 1358 : ptable(68)%symbol = 'Er'
888 1358 : ptable(68)%name = 'Erbium'
889 1358 : ptable(68)%number = 68
890 1358 : ptable(68)%amass = 167.259_dp
891 1358 : ptable(68)%covalent_radius = 1.57_dp
892 1358 : ptable(68)%metallic_radius = 1.761_dp
893 1358 : ptable(68)%vdw_radius = scale2vdw(ptable(68)%metallic_radius)
894 6790 : ptable(68)%e_conv(0:3) = [12, 24, 20, 12]
895 6790 : ptable(68)%eht_param(0:3) = [z, z, z, z]
896 :
897 : ! Thulium
898 1358 : ptable(69)%symbol = 'Tm'
899 1358 : ptable(69)%name = 'Thulium'
900 1358 : ptable(69)%number = 69
901 1358 : ptable(69)%amass = 168.93421_dp
902 1358 : ptable(69)%covalent_radius = 1.56_dp
903 1358 : ptable(69)%metallic_radius = 1.759_dp
904 1358 : ptable(69)%vdw_radius = scale2vdw(ptable(69)%metallic_radius)
905 6790 : ptable(69)%e_conv(0:3) = [12, 24, 20, 13]
906 6790 : ptable(69)%eht_param(0:3) = [z, z, z, z]
907 :
908 : ! Ytterbium
909 1358 : ptable(70)%symbol = 'Yb'
910 1358 : ptable(70)%name = 'Ytterbium'
911 1358 : ptable(70)%number = 70
912 1358 : ptable(70)%amass = 173.054_dp
913 1358 : ptable(70)%covalent_radius = 1.56_dp
914 1358 : ptable(70)%metallic_radius = 1.760_dp
915 1358 : ptable(70)%vdw_radius = scale2vdw(ptable(70)%metallic_radius)
916 6790 : 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 6790 : -13.86_dp]
919 :
920 : ! Lutetium
921 1358 : ptable(71)%symbol = 'Lu'
922 1358 : ptable(71)%name = 'Lutetium'
923 1358 : ptable(71)%number = 71
924 1358 : ptable(71)%amass = 174.9668_dp
925 1358 : ptable(71)%covalent_radius = 1.56_dp
926 1358 : ptable(71)%metallic_radius = 1.738_dp
927 1358 : ptable(71)%vdw_radius = scale2vdw(ptable(71)%metallic_radius)
928 6790 : ptable(71)%e_conv(0:3) = [12, 24, 21, 14]
929 6790 : ptable(71)%eht_param(0:3) = [-6.05_dp, -6.05_dp, -5.12_dp, -22.40_dp]
930 :
931 : ! Hafnium
932 1358 : ptable(72)%symbol = 'Hf'
933 1358 : ptable(72)%name = 'Hafnium'
934 1358 : ptable(72)%number = 72
935 1358 : ptable(72)%amass = 178.49_dp
936 1358 : ptable(72)%covalent_radius = 1.44_dp
937 1358 : ptable(72)%metallic_radius = 1.59_dp
938 1358 : ptable(72)%vdw_radius = scale2vdw(ptable(72)%metallic_radius)
939 6790 : ptable(72)%e_conv(0:3) = [12, 24, 22, 14]
940 6790 : ptable(72)%eht_param(0:3) = [z, z, z, z]
941 :
942 : ! Tantalum
943 1358 : ptable(73)%symbol = 'Ta'
944 1358 : ptable(73)%name = 'Tantalum'
945 1358 : ptable(73)%number = 73
946 1358 : ptable(73)%amass = 180.94788_dp
947 1358 : ptable(73)%covalent_radius = 1.34_dp
948 1358 : ptable(73)%metallic_radius = 1.46_dp
949 1358 : ptable(73)%vdw_radius = scale2vdw(ptable(73)%metallic_radius)
950 6790 : ptable(73)%e_conv(0:3) = [12, 24, 23, 14]
951 6790 : ptable(73)%eht_param(0:3) = [-10.10_dp, -6.86_dp, -12.10_dp, z]
952 :
953 : ! Tungsten
954 1358 : ptable(74)%symbol = 'W '
955 1358 : ptable(74)%name = 'Tungsten'
956 1358 : ptable(74)%number = 74
957 1358 : ptable(74)%amass = 183.84_dp
958 1358 : ptable(74)%covalent_radius = 1.30_dp
959 1358 : ptable(74)%metallic_radius = 1.39_dp
960 1358 : ptable(74)%vdw_radius = scale2vdw(ptable(74)%metallic_radius)
961 6790 : ptable(74)%e_conv(0:3) = [12, 24, 24, 14]
962 6790 : ptable(74)%eht_param(0:3) = [-8.26_dp, -5.17_dp, -10.37_dp, z]
963 :
964 : ! Rhenium
965 1358 : ptable(75)%symbol = 'Re'
966 1358 : ptable(75)%name = 'Rhenium'
967 1358 : ptable(75)%number = 75
968 1358 : ptable(75)%amass = 186.207_dp
969 1358 : ptable(75)%covalent_radius = 1.28_dp
970 1358 : ptable(75)%metallic_radius = 1.37_dp
971 1358 : ptable(75)%vdw_radius = scale2vdw(ptable(75)%metallic_radius)
972 6790 : ptable(75)%e_conv(0:3) = [12, 24, 25, 14]
973 6790 : ptable(75)%eht_param(0:3) = [-9.36_dp, -5.96_dp, -12.66_dp, z]
974 :
975 : ! Osmium
976 1358 : ptable(76)%symbol = 'Os'
977 1358 : ptable(76)%name = 'Osmium'
978 1358 : ptable(76)%number = 76
979 1358 : ptable(76)%amass = 190.23_dp
980 1358 : ptable(76)%covalent_radius = 1.26_dp
981 1358 : ptable(76)%metallic_radius = 1.35_dp
982 1358 : ptable(76)%vdw_radius = scale2vdw(ptable(76)%metallic_radius)
983 6790 : ptable(76)%e_conv(0:3) = [12, 24, 26, 14]
984 6790 : ptable(76)%eht_param(0:3) = [-8.17_dp, -4.81_dp, -11.84_dp, z]
985 :
986 : ! Iridium
987 1358 : ptable(77)%symbol = 'Ir'
988 1358 : ptable(77)%name = 'Iridium'
989 1358 : ptable(77)%number = 77
990 1358 : ptable(77)%amass = 192.217_dp
991 1358 : ptable(77)%covalent_radius = 1.27_dp
992 1358 : ptable(77)%metallic_radius = 1.355_dp
993 1358 : ptable(77)%vdw_radius = scale2vdw(ptable(77)%metallic_radius)
994 6790 : ptable(77)%e_conv(0:3) = [12, 24, 27, 14]
995 6790 : ptable(77)%eht_param(0:3) = [-11.36_dp, -4.50_dp, -12.17_dp, z]
996 :
997 : ! Platinum
998 1358 : ptable(78)%symbol = 'Pt'
999 1358 : ptable(78)%name = 'Platinum'
1000 1358 : ptable(78)%number = 78
1001 1358 : ptable(78)%amass = 195.084_dp
1002 1358 : ptable(78)%covalent_radius = 1.30_dp
1003 1358 : ptable(78)%metallic_radius = 1.385_dp
1004 1358 : ptable(78)%vdw_radius = 1.75_dp ! [1]
1005 6790 : ptable(78)%e_conv(0:3) = [11, 24, 29, 14]
1006 6790 : ptable(78)%eht_param(0:3) = [-9.077_dp, -5.475_dp, -12.59_dp, z]
1007 :
1008 : ! Gold
1009 1358 : ptable(79)%symbol = 'Au'
1010 1358 : ptable(79)%name = 'Gold'
1011 1358 : ptable(79)%number = 79
1012 1358 : ptable(79)%amass = 196.966569_dp
1013 1358 : ptable(79)%covalent_radius = 1.34_dp
1014 1358 : ptable(79)%metallic_radius = 1.44_dp
1015 1358 : ptable(79)%vdw_radius = 1.66_dp ! [1]
1016 6790 : ptable(79)%e_conv(0:3) = [11, 24, 30, 14]
1017 6790 : ptable(79)%eht_param(0:3) = [-10.92_dp, -5.55_dp, -15.076_dp, z]
1018 :
1019 : ! Mercury
1020 1358 : ptable(80)%symbol = 'Hg'
1021 1358 : ptable(80)%name = 'Mercury'
1022 1358 : ptable(80)%number = 80
1023 1358 : ptable(80)%amass = 200.59_dp
1024 1358 : ptable(80)%covalent_radius = 1.49_dp
1025 1358 : ptable(80)%metallic_radius = 1.51_dp
1026 1358 : ptable(80)%vdw_radius = 1.55_dp ! [1]
1027 6790 : ptable(80)%e_conv(0:3) = [12, 24, 30, 14]
1028 6790 : ptable(80)%eht_param(0:3) = [-13.68_dp, -8.47_dp, -17.50_dp, z]
1029 :
1030 : ! Thallium
1031 1358 : ptable(81)%symbol = 'Tl'
1032 1358 : ptable(81)%name = 'Thallium'
1033 1358 : ptable(81)%number = 81
1034 1358 : ptable(81)%amass = 204.3833_dp
1035 1358 : ptable(81)%covalent_radius = 1.48_dp
1036 1358 : ptable(81)%metallic_radius = 1.70_dp
1037 1358 : ptable(81)%vdw_radius = 1.96_dp ! [1]
1038 6790 : ptable(81)%e_conv(0:3) = [12, 25, 30, 14]
1039 6790 : ptable(81)%eht_param(0:3) = [-11.60_dp, -5.80_dp, z, z]
1040 :
1041 : ! Lead
1042 1358 : ptable(82)%symbol = 'Pb'
1043 1358 : ptable(82)%name = 'Lead'
1044 1358 : ptable(82)%number = 82
1045 1358 : ptable(82)%amass = 207.2_dp
1046 1358 : ptable(82)%covalent_radius = 1.47_dp
1047 1358 : ptable(82)%metallic_radius = z
1048 1358 : ptable(82)%vdw_radius = 2.02_dp ! [1]
1049 6790 : ptable(82)%e_conv(0:3) = [12, 26, 30, 14]
1050 6790 : ptable(82)%eht_param(0:3) = [-15.70_dp, -8.00_dp, z, z]
1051 :
1052 : ! Bismuth
1053 1358 : ptable(83)%symbol = 'Bi'
1054 1358 : ptable(83)%name = 'Bismuth'
1055 1358 : ptable(83)%number = 83
1056 1358 : ptable(83)%amass = 208.9804_dp
1057 1358 : ptable(83)%covalent_radius = 1.46_dp
1058 1358 : ptable(83)%metallic_radius = z
1059 1358 : ptable(83)%vdw_radius = 2.07_dp ! [3]
1060 6790 : ptable(83)%e_conv(0:3) = [12, 27, 30, 14]
1061 6790 : ptable(83)%eht_param(0:3) = [-15.19_dp, -7.79_dp, z, z]
1062 :
1063 : ! Polonium
1064 1358 : ptable(84)%symbol = 'Po'
1065 1358 : ptable(84)%name = 'Polonium'
1066 1358 : ptable(84)%number = 84
1067 1358 : ptable(84)%amass = 208.9824_dp ! (209)
1068 1358 : ptable(84)%covalent_radius = 1.46_dp
1069 1358 : ptable(84)%metallic_radius = z
1070 1358 : ptable(84)%vdw_radius = 1.97_dp ! [3]
1071 6790 : ptable(84)%e_conv(0:3) = [12, 28, 30, 14]
1072 6790 : ptable(84)%eht_param(0:3) = [z, z, z, z]
1073 :
1074 : ! Astatine
1075 1358 : ptable(85)%symbol = 'At'
1076 1358 : ptable(85)%name = 'Astatine'
1077 1358 : ptable(85)%number = 85
1078 1358 : ptable(85)%amass = 209.9871_dp ! (210)
1079 1358 : ptable(85)%covalent_radius = 1.45_dp
1080 1358 : ptable(85)%metallic_radius = z
1081 1358 : ptable(85)%vdw_radius = 2.02_dp ! [3]
1082 6790 : ptable(85)%e_conv(0:3) = [12, 29, 30, 14]
1083 6790 : ptable(85)%eht_param(0:3) = [z, z, z, z]
1084 :
1085 : ! Radon
1086 1358 : ptable(86)%symbol = 'Rn'
1087 1358 : ptable(86)%name = 'Radon'
1088 1358 : ptable(86)%number = 86
1089 1358 : ptable(86)%amass = 222.0176_dp ! (222)
1090 1358 : ptable(86)%covalent_radius = 1.50_dp
1091 1358 : ptable(86)%metallic_radius = z
1092 1358 : ptable(86)%vdw_radius = 2.20_dp ! [3]
1093 6790 : ptable(86)%e_conv(0:3) = [12, 30, 30, 14]
1094 6790 : ptable(86)%eht_param(0:3) = [z, z, z, z]
1095 :
1096 : ! Francium
1097 1358 : ptable(87)%symbol = 'Fr'
1098 1358 : ptable(87)%name = 'Francium'
1099 1358 : ptable(87)%number = 87
1100 1358 : ptable(87)%amass = 223.0197_dp ! (223)
1101 1358 : ptable(87)%covalent_radius = 1.50_dp
1102 1358 : ptable(87)%metallic_radius = z
1103 1358 : ptable(87)%vdw_radius = 3.48_dp ! [3]
1104 6790 : ptable(87)%e_conv(0:3) = [13, 30, 30, 14]
1105 6790 : ptable(87)%eht_param(0:3) = [z, z, z, z]
1106 :
1107 : ! Radium
1108 1358 : ptable(88)%symbol = 'Ra'
1109 1358 : ptable(88)%name = 'Radium'
1110 1358 : ptable(88)%number = 88
1111 1358 : ptable(88)%amass = 226.0254_dp ! (226)
1112 1358 : ptable(88)%covalent_radius = 1.90_dp
1113 1358 : ptable(88)%metallic_radius = z
1114 1358 : ptable(88)%vdw_radius = 2.83_dp ! [3]
1115 6790 : ptable(88)%e_conv(0:3) = [14, 30, 30, 14]
1116 6790 : ptable(88)%eht_param(0:3) = [z, z, z, z]
1117 :
1118 : ! Actinium
1119 1358 : ptable(89)%symbol = 'Ac'
1120 1358 : ptable(89)%name = 'Actinium'
1121 1358 : ptable(89)%number = 89
1122 1358 : ptable(89)%amass = 227.0_dp
1123 1358 : ptable(89)%covalent_radius = 1.88_dp
1124 1358 : ptable(89)%metallic_radius = z
1125 1358 : ptable(89)%vdw_radius = 2.00_dp
1126 6790 : ptable(89)%e_conv(0:3) = [14, 30, 31, 14]
1127 6790 : ptable(89)%eht_param(0:3) = [z, z, z, z]
1128 :
1129 : ! Thorium
1130 1358 : ptable(90)%symbol = 'Th'
1131 1358 : ptable(90)%name = 'Thorium'
1132 1358 : ptable(90)%number = 90
1133 1358 : ptable(90)%amass = 232.0377_dp
1134 1358 : ptable(90)%covalent_radius = 1.65_dp
1135 1358 : ptable(90)%metallic_radius = 1.79_dp
1136 1358 : ptable(90)%vdw_radius = 2.00_dp
1137 6790 : ptable(90)%e_conv(0:3) = [14, 30, 32, 14]
1138 6790 : ptable(90)%eht_param(0:3) = [-5.39_dp, -5.39_dp, -10.11_dp, -9.64_dp]
1139 :
1140 : ! Proctactinium
1141 1358 : ptable(91)%symbol = 'Pa'
1142 1358 : ptable(91)%name = 'Proctactinium'
1143 1358 : ptable(91)%number = 91
1144 1358 : ptable(91)%amass = 231.03588_dp
1145 1358 : ptable(91)%covalent_radius = 1.61_dp
1146 1358 : ptable(91)%metallic_radius = 1.63_dp
1147 1358 : ptable(91)%vdw_radius = scale2vdw(ptable(91)%metallic_radius)
1148 6790 : ptable(91)%e_conv(0:3) = [14, 30, 31, 16]
1149 6790 : ptable(91)%eht_param(0:3) = [z, z, z, z]
1150 :
1151 : ! Uranium
1152 1358 : ptable(92)%symbol = 'U '
1153 1358 : ptable(92)%name = 'Uranium'
1154 1358 : ptable(92)%number = 92
1155 1358 : ptable(92)%amass = 238.02891_dp
1156 1358 : ptable(92)%covalent_radius = 1.42_dp
1157 1358 : ptable(92)%metallic_radius = 1.56_dp
1158 1358 : ptable(92)%vdw_radius = 1.86_dp ! [1]
1159 6790 : ptable(92)%e_conv(0:3) = [14, 30, 31, 17]
1160 6790 : ptable(92)%eht_param(0:3) = [-5.50_dp, -5.50_dp, -9.19_dp, -10.62_dp]
1161 :
1162 : ! Neptunium
1163 1358 : ptable(93)%symbol = 'Np'
1164 1358 : ptable(93)%name = 'Neptunium'
1165 1358 : ptable(93)%number = 93
1166 1358 : ptable(93)%amass = 237.0_dp
1167 1358 : ptable(93)%covalent_radius = 1.55_dp
1168 1358 : ptable(93)%metallic_radius = 1.55_dp
1169 1358 : ptable(93)%vdw_radius = scale2vdw(ptable(93)%metallic_radius)
1170 6790 : ptable(93)%e_conv(0:3) = [14, 30, 31, 18]
1171 6790 : ptable(93)%eht_param(0:3) = [z, z, z, z]
1172 :
1173 : ! Plutonium
1174 1358 : ptable(94)%symbol = 'Pu'
1175 1358 : ptable(94)%name = 'Plutonium'
1176 1358 : ptable(94)%number = 94
1177 1358 : ptable(94)%amass = 244.0_dp
1178 1358 : ptable(94)%covalent_radius = 1.53_dp
1179 1358 : ptable(94)%metallic_radius = 1.59_dp
1180 1358 : ptable(94)%vdw_radius = scale2vdw(ptable(94)%metallic_radius)
1181 6790 : ptable(94)%e_conv(0:3) = [14, 30, 30, 20]
1182 6790 : ptable(94)%eht_param(0:3) = [z, z, z, z]
1183 :
1184 : ! Americum
1185 1358 : ptable(95)%symbol = 'Am'
1186 1358 : ptable(95)%name = 'Americum'
1187 1358 : ptable(95)%number = 95
1188 1358 : ptable(95)%amass = 243.0_dp
1189 1358 : ptable(95)%covalent_radius = 1.51_dp
1190 1358 : ptable(95)%metallic_radius = 1.73_dp
1191 1358 : ptable(95)%vdw_radius = scale2vdw(ptable(95)%metallic_radius)
1192 6790 : ptable(95)%e_conv(0:3) = [14, 30, 30, 21]
1193 6790 : ptable(95)%eht_param(0:3) = [z, z, z, z]
1194 :
1195 : ! Curium
1196 1358 : ptable(96)%symbol = 'Cm'
1197 1358 : ptable(96)%name = 'Curium'
1198 1358 : ptable(96)%number = 96
1199 1358 : ptable(96)%amass = 247.0_dp
1200 1358 : ptable(96)%covalent_radius = 0.99_dp ! this value looks strange
1201 1358 : ptable(96)%metallic_radius = 1.74_dp
1202 1358 : ptable(96)%vdw_radius = scale2vdw(ptable(96)%metallic_radius)
1203 6790 : ptable(96)%e_conv(0:3) = [14, 30, 31, 21]
1204 6790 : ptable(96)%eht_param(0:3) = [z, z, z, z]
1205 :
1206 : ! Berkelium
1207 1358 : ptable(97)%symbol = 'Bk'
1208 1358 : ptable(97)%name = 'Berkelium'
1209 1358 : ptable(97)%number = 97
1210 1358 : ptable(97)%amass = 247.0_dp
1211 1358 : ptable(97)%covalent_radius = 1.54_dp
1212 1358 : ptable(97)%metallic_radius = 1.70_dp
1213 1358 : ptable(97)%vdw_radius = scale2vdw(ptable(97)%metallic_radius)
1214 6790 : ptable(97)%e_conv(0:3) = [14, 30, 30, 23]
1215 6790 : ptable(97)%eht_param(0:3) = [z, z, z, z]
1216 :
1217 : ! Californium
1218 1358 : ptable(98)%symbol = 'Cf'
1219 1358 : ptable(98)%name = 'Californium'
1220 1358 : ptable(98)%number = 98
1221 1358 : ptable(98)%amass = 251.0_dp
1222 1358 : ptable(98)%covalent_radius = 1.83_dp
1223 1358 : ptable(98)%metallic_radius = 1.86_dp
1224 1358 : ptable(98)%vdw_radius = scale2vdw(ptable(98)%metallic_radius)
1225 6790 : ptable(98)%e_conv(0:3) = [14, 30, 30, 24]
1226 6790 : ptable(98)%eht_param(0:3) = [z, z, z, z]
1227 :
1228 : ! Einsteinium
1229 1358 : ptable(99)%symbol = 'Es'
1230 1358 : ptable(99)%name = 'Einsteinium'
1231 1358 : ptable(99)%number = 99
1232 1358 : ptable(99)%amass = 252.0_dp
1233 1358 : ptable(99)%covalent_radius = 1.50_dp
1234 1358 : ptable(99)%metallic_radius = 1.86_dp
1235 1358 : ptable(99)%vdw_radius = scale2vdw(ptable(99)%metallic_radius)
1236 6790 : ptable(99)%e_conv(0:3) = [14, 30, 30, 25]
1237 6790 : ptable(99)%eht_param(0:3) = [z, z, z, z]
1238 :
1239 : ! Fermium
1240 1358 : ptable(100)%symbol = 'Fm'
1241 1358 : ptable(100)%name = 'Fermium'
1242 1358 : ptable(100)%number = 100
1243 1358 : ptable(100)%amass = 257.0_dp
1244 1358 : ptable(100)%covalent_radius = 1.50_dp
1245 1358 : ptable(100)%metallic_radius = z
1246 1358 : ptable(100)%vdw_radius = 2.00_dp
1247 6790 : ptable(100)%e_conv(0:3) = [14, 30, 30, 26]
1248 6790 : ptable(100)%eht_param(0:3) = [z, z, z, z]
1249 :
1250 : ! Mendelevium
1251 1358 : ptable(101)%symbol = 'Md'
1252 1358 : ptable(101)%name = 'Mendelevium'
1253 1358 : ptable(101)%number = 101
1254 1358 : ptable(101)%amass = 258.0_dp
1255 1358 : ptable(101)%covalent_radius = 1.50_dp
1256 1358 : ptable(101)%metallic_radius = z
1257 1358 : ptable(101)%vdw_radius = 2.00_dp
1258 6790 : ptable(101)%e_conv(0:3) = [14, 30, 30, 27]
1259 6790 : ptable(101)%eht_param(0:3) = [z, z, z, z]
1260 :
1261 : ! Nobelium
1262 1358 : ptable(102)%symbol = 'No'
1263 1358 : ptable(102)%name = 'Nobelium'
1264 1358 : ptable(102)%number = 102
1265 1358 : ptable(102)%amass = 259.0_dp
1266 1358 : ptable(102)%covalent_radius = 1.50_dp
1267 1358 : ptable(102)%metallic_radius = z
1268 1358 : ptable(102)%vdw_radius = 2.00_dp
1269 6790 : ptable(102)%e_conv(0:3) = [14, 30, 30, 28]
1270 6790 : ptable(102)%eht_param(0:3) = [z, z, z, z]
1271 :
1272 : ! Lawrencium
1273 1358 : ptable(103)%symbol = 'Lr'
1274 1358 : ptable(103)%name = 'Lawrencium'
1275 1358 : ptable(103)%number = 103
1276 1358 : ptable(103)%amass = 266.0_dp
1277 1358 : ptable(103)%covalent_radius = 1.50_dp
1278 1358 : ptable(103)%metallic_radius = z
1279 1358 : ptable(103)%vdw_radius = 2.00_dp
1280 6790 : ptable(103)%e_conv(0:3) = [14, 31, 30, 28]
1281 6790 : ptable(103)%eht_param(0:3) = [z, z, z, z]
1282 :
1283 : ! Rutherfordium
1284 1358 : ptable(104)%symbol = 'Rf'
1285 1358 : ptable(104)%name = 'Rutherfordium'
1286 1358 : ptable(104)%number = 104
1287 1358 : ptable(104)%amass = 267.0_dp
1288 1358 : ptable(104)%covalent_radius = 1.50_dp
1289 1358 : ptable(104)%metallic_radius = z
1290 1358 : ptable(104)%vdw_radius = 2.00_dp
1291 6790 : ptable(104)%e_conv(0:3) = [14, 30, 32, 28]
1292 6790 : ptable(104)%eht_param(0:3) = [z, z, z, z]
1293 :
1294 : ! Dubnium
1295 1358 : ptable(105)%symbol = 'Db'
1296 1358 : ptable(105)%name = 'Dubnium'
1297 1358 : ptable(105)%number = 105
1298 1358 : ptable(105)%amass = 268.0_dp
1299 1358 : ptable(105)%covalent_radius = 1.50_dp
1300 1358 : ptable(105)%metallic_radius = z
1301 1358 : ptable(105)%vdw_radius = 2.00_dp
1302 6790 : ptable(105)%e_conv(0:3) = [14, 30, 33, 28]
1303 6790 : ptable(105)%eht_param(0:3) = [z, z, z, z]
1304 :
1305 : ! Seaborgium
1306 1358 : ptable(106)%symbol = 'Sg'
1307 1358 : ptable(106)%name = 'Seaborgium'
1308 1358 : ptable(106)%number = 106
1309 1358 : ptable(106)%amass = 269.0_dp
1310 1358 : ptable(106)%covalent_radius = 1.50_dp
1311 1358 : ptable(106)%metallic_radius = z
1312 1358 : ptable(106)%vdw_radius = 2.00_dp
1313 6790 : ptable(106)%e_conv(0:3) = [14, 30, 34, 28]
1314 6790 : ptable(106)%eht_param(0:3) = [z, z, z, z]
1315 :
1316 : ! Bohrium
1317 1358 : ptable(107)%symbol = 'Bh'
1318 1358 : ptable(107)%name = 'Bohrium'
1319 1358 : ptable(107)%number = 107
1320 1358 : ptable(107)%amass = 270.0_dp
1321 1358 : ptable(107)%covalent_radius = 1.50_dp
1322 1358 : ptable(107)%metallic_radius = z
1323 1358 : ptable(107)%vdw_radius = 2.00_dp
1324 6790 : ptable(107)%e_conv(0:3) = [14, 30, 35, 28]
1325 6790 : ptable(107)%eht_param(0:3) = [z, z, z, z]
1326 :
1327 : ! Hassium
1328 1358 : ptable(108)%symbol = 'Hs'
1329 1358 : ptable(108)%name = 'Hassium'
1330 1358 : ptable(108)%number = 108
1331 1358 : ptable(108)%amass = 277.0_dp
1332 1358 : ptable(108)%covalent_radius = 1.50_dp
1333 1358 : ptable(108)%metallic_radius = z
1334 1358 : ptable(108)%vdw_radius = 2.00_dp
1335 6790 : ptable(108)%e_conv(0:3) = [14, 30, 36, 28]
1336 6790 : ptable(108)%eht_param(0:3) = [z, z, z, z]
1337 :
1338 : ! Meitnerium
1339 1358 : ptable(109)%symbol = 'Mt'
1340 1358 : ptable(109)%name = 'Meitnerium'
1341 1358 : ptable(109)%number = 109
1342 1358 : ptable(109)%amass = 278.0_dp
1343 1358 : ptable(109)%covalent_radius = 1.50_dp
1344 1358 : ptable(109)%metallic_radius = z
1345 1358 : ptable(109)%vdw_radius = 2.00_dp
1346 6790 : ptable(109)%e_conv(0:3) = [14, 30, 37, 28]
1347 6790 : ptable(109)%eht_param(0:3) = [z, z, z, z]
1348 :
1349 : ! Darmstadtium
1350 1358 : ptable(110)%symbol = 'Ds'
1351 1358 : ptable(110)%name = 'Darmstadtium'
1352 1358 : ptable(110)%number = 110
1353 1358 : ptable(110)%amass = 281.0_dp
1354 1358 : ptable(110)%covalent_radius = 1.50_dp
1355 1358 : ptable(110)%metallic_radius = z
1356 1358 : ptable(110)%vdw_radius = 2.00_dp
1357 6790 : ptable(110)%e_conv(0:3) = [14, 30, 38, 28]
1358 6790 : ptable(110)%eht_param(0:3) = [z, z, z, z]
1359 :
1360 : ! Roentgenium
1361 1358 : ptable(111)%symbol = 'Rg'
1362 1358 : ptable(111)%name = 'Roentgenium'
1363 1358 : ptable(111)%number = 111
1364 1358 : ptable(111)%amass = 282.0_dp
1365 1358 : ptable(111)%covalent_radius = 1.50_dp
1366 1358 : ptable(111)%metallic_radius = z
1367 1358 : ptable(111)%vdw_radius = 2.00_dp
1368 6790 : ptable(111)%e_conv(0:3) = [14, 30, 39, 28]
1369 6790 : ptable(111)%eht_param(0:3) = [z, z, z, z]
1370 :
1371 : ! Copernicium
1372 1358 : ptable(112)%symbol = 'Cn'
1373 1358 : ptable(112)%name = 'Copernicium'
1374 1358 : ptable(112)%number = 112
1375 1358 : ptable(112)%amass = 285.0_dp
1376 1358 : ptable(112)%covalent_radius = 1.50_dp
1377 1358 : ptable(112)%metallic_radius = z
1378 1358 : ptable(112)%vdw_radius = 2.00_dp
1379 6790 : ptable(112)%e_conv(0:3) = [14, 30, 40, 28]
1380 6790 : ptable(112)%eht_param(0:3) = [z, z, z, z]
1381 :
1382 : ! Nihonium
1383 1358 : ptable(113)%symbol = 'Nh'
1384 1358 : ptable(113)%name = 'Nihonium'
1385 1358 : ptable(113)%number = 113
1386 1358 : ptable(113)%amass = 286.0_dp
1387 1358 : ptable(113)%covalent_radius = 1.50_dp
1388 1358 : ptable(113)%metallic_radius = z
1389 1358 : ptable(113)%vdw_radius = 2.00_dp
1390 6790 : ptable(113)%e_conv(0:3) = [14, 31, 40, 28]
1391 6790 : ptable(113)%eht_param(0:3) = [z, z, z, z]
1392 :
1393 : ! Flerovium
1394 1358 : ptable(114)%symbol = 'Fl'
1395 1358 : ptable(114)%name = 'Flerovium'
1396 1358 : ptable(114)%number = 114
1397 1358 : ptable(114)%amass = 289.0_dp
1398 1358 : ptable(114)%covalent_radius = 1.50_dp
1399 1358 : ptable(114)%metallic_radius = z
1400 1358 : ptable(114)%vdw_radius = 2.00_dp
1401 6790 : ptable(114)%e_conv(0:3) = [14, 32, 40, 28]
1402 6790 : ptable(114)%eht_param(0:3) = [z, z, z, z]
1403 :
1404 : ! Moscovium
1405 1358 : ptable(115)%symbol = 'Mc'
1406 1358 : ptable(115)%name = 'Moscovium'
1407 1358 : ptable(115)%number = 115
1408 1358 : ptable(115)%amass = 290.0_dp
1409 1358 : ptable(115)%covalent_radius = 1.50_dp
1410 1358 : ptable(115)%metallic_radius = z
1411 1358 : ptable(115)%vdw_radius = 2.00_dp
1412 6790 : ptable(115)%e_conv(0:3) = [14, 33, 40, 28]
1413 6790 : ptable(115)%eht_param(0:3) = [z, z, z, z]
1414 :
1415 : ! Livermorium
1416 1358 : ptable(116)%symbol = 'Lv'
1417 1358 : ptable(116)%name = 'Livermorium'
1418 1358 : ptable(116)%number = 116
1419 1358 : ptable(116)%amass = 293.0_dp
1420 1358 : ptable(116)%covalent_radius = 1.50_dp
1421 1358 : ptable(116)%metallic_radius = z
1422 1358 : ptable(116)%vdw_radius = 2.00_dp
1423 6790 : ptable(116)%e_conv(0:3) = [14, 34, 40, 28]
1424 6790 : ptable(116)%eht_param(0:3) = [z, z, z, z]
1425 :
1426 : ! Tennessine
1427 1358 : ptable(117)%symbol = 'Ts'
1428 1358 : ptable(117)%name = 'Tennessine'
1429 1358 : ptable(117)%number = 117
1430 1358 : ptable(117)%amass = 294.0_dp
1431 1358 : ptable(117)%covalent_radius = 1.50_dp
1432 1358 : ptable(117)%metallic_radius = z
1433 1358 : ptable(117)%vdw_radius = 2.00_dp
1434 6790 : ptable(117)%e_conv(0:3) = [14, 35, 40, 28]
1435 6790 : ptable(117)%eht_param(0:3) = [z, z, z, z]
1436 :
1437 : ! Oganesson
1438 1358 : ptable(118)%symbol = 'Og'
1439 1358 : ptable(118)%name = 'Oganesson'
1440 1358 : ptable(118)%number = 118
1441 1358 : ptable(118)%amass = 294.0_dp
1442 1358 : ptable(118)%covalent_radius = 1.50_dp
1443 1358 : ptable(118)%metallic_radius = z
1444 1358 : ptable(118)%vdw_radius = 2.00_dp
1445 6790 : ptable(118)%e_conv(0:3) = [14, 36, 40, 28]
1446 6790 : ptable(118)%eht_param(0:3) = [z, z, z, z]
1447 :
1448 : ! Initialize heat of formation
1449 1358 : CALL init_eheat
1450 :
1451 : ! Initialize gyromagnetic ratio
1452 1358 : CALL init_gratio
1453 :
1454 1358 : END SUBROUTINE init_periodic_table
1455 :
1456 : ! **************************************************************************************************
1457 : !> \brief ...
1458 : ! **************************************************************************************************
1459 1358 : SUBROUTINE init_eheat()
1460 : ! All values in kcal/mol
1461 : ! Dummy
1462 1358 : ptable(0)%heat_of_formation = z
1463 : ! Hydrogen
1464 1358 : ptable(1)%heat_of_formation = 52.102_dp
1465 : ! Helium
1466 1358 : ptable(2)%heat_of_formation = z
1467 : ! Lithium
1468 1358 : ptable(3)%heat_of_formation = 38.410_dp
1469 : ! Beryllium
1470 1358 : ptable(4)%heat_of_formation = 76.960_dp
1471 : ! Boron
1472 1358 : ptable(5)%heat_of_formation = 135.700_dp
1473 : ! Carbon
1474 1358 : ptable(6)%heat_of_formation = 170.890_dp
1475 : ! Nitrogen
1476 1358 : ptable(7)%heat_of_formation = 113.000_dp
1477 : ! Oxygen
1478 1358 : ptable(8)%heat_of_formation = 59.559_dp
1479 : ! Fluorine
1480 1358 : ptable(9)%heat_of_formation = 18.890_dp
1481 : ! Neon
1482 1358 : ptable(10)%heat_of_formation = z
1483 : ! Sodium
1484 1358 : ptable(11)%heat_of_formation = 25.850_dp
1485 : ! Magnesium
1486 1358 : ptable(12)%heat_of_formation = 35.000_dp
1487 : ! Aluminium
1488 1358 : ptable(13)%heat_of_formation = 79.490_dp
1489 : ! Silicon
1490 1358 : ptable(14)%heat_of_formation = 108.390_dp
1491 : ! Phosphorus
1492 1358 : ptable(15)%heat_of_formation = 75.570_dp
1493 : ! Sulfur
1494 1358 : ptable(16)%heat_of_formation = 66.400_dp
1495 : ! Chlorine
1496 1358 : ptable(17)%heat_of_formation = 28.990_dp
1497 : ! Argon
1498 1358 : ptable(18)%heat_of_formation = z
1499 : ! Potassium
1500 1358 : ptable(19)%heat_of_formation = 21.420_dp
1501 : ! Calcium
1502 1358 : ptable(20)%heat_of_formation = 42.600_dp
1503 : ! Scandium
1504 1358 : ptable(21)%heat_of_formation = 90.300_dp
1505 : ! Titanium
1506 1358 : ptable(22)%heat_of_formation = 112.300_dp
1507 : ! Vanadium
1508 1358 : ptable(23)%heat_of_formation = 122.900_dp
1509 : ! Chromium
1510 1358 : ptable(24)%heat_of_formation = 95.000_dp
1511 : ! Manganese
1512 1358 : ptable(25)%heat_of_formation = 67.700_dp
1513 : ! Iron
1514 1358 : ptable(26)%heat_of_formation = 99.300_dp
1515 : ! Cobalt
1516 1358 : ptable(27)%heat_of_formation = 102.400_dp
1517 : ! Nickel
1518 1358 : ptable(28)%heat_of_formation = 102.800_dp
1519 : ! Copper
1520 1358 : ptable(29)%heat_of_formation = 80.700_dp
1521 : ! Zinc
1522 1358 : ptable(30)%heat_of_formation = 31.170_dp
1523 : ! Gallium
1524 1358 : ptable(31)%heat_of_formation = 65.400_dp
1525 : ! Germanium
1526 1358 : ptable(32)%heat_of_formation = 89.500_dp
1527 : ! Arsenic
1528 1358 : ptable(33)%heat_of_formation = 72.300_dp
1529 : ! Selenium
1530 1358 : ptable(34)%heat_of_formation = 54.300_dp
1531 : ! Bromine
1532 1358 : ptable(35)%heat_of_formation = 26.740_dp
1533 : ! Krypton
1534 1358 : ptable(36)%heat_of_formation = z
1535 : ! Rubidium
1536 1358 : ptable(37)%heat_of_formation = 19.600_dp
1537 : ! Strontium
1538 1358 : ptable(38)%heat_of_formation = 39.100_dp
1539 : ! Yttrium
1540 1358 : ptable(39)%heat_of_formation = 101.500_dp
1541 : ! Zirconium
1542 1358 : ptable(40)%heat_of_formation = 145.500_dp
1543 : ! Niobium
1544 1358 : ptable(41)%heat_of_formation = 172.400_dp
1545 : ! Molybdenum
1546 1358 : ptable(42)%heat_of_formation = 157.300_dp
1547 : ! Technetium
1548 1358 : ptable(43)%heat_of_formation = z
1549 : ! Ruthenium
1550 1358 : ptable(44)%heat_of_formation = 155.500_dp
1551 : ! Rhodium
1552 1358 : ptable(45)%heat_of_formation = 133.000_dp
1553 : ! Palladium
1554 1358 : ptable(46)%heat_of_formation = 90.000_dp
1555 : ! Silver
1556 1358 : ptable(47)%heat_of_formation = 68.100_dp
1557 : ! Cadmium
1558 1358 : ptable(48)%heat_of_formation = 26.720_dp
1559 : ! Indium
1560 1358 : ptable(49)%heat_of_formation = 58.000_dp
1561 : ! Tin
1562 1358 : ptable(50)%heat_of_formation = 72.200_dp
1563 : ! Antimony
1564 1358 : ptable(51)%heat_of_formation = 63.200_dp
1565 : ! Tellurium
1566 1358 : ptable(52)%heat_of_formation = 47.000_dp
1567 : ! Iodine
1568 1358 : ptable(53)%heat_of_formation = 25.517_dp
1569 : ! Xenon
1570 1358 : ptable(54)%heat_of_formation = z
1571 : ! Cesium
1572 1358 : ptable(55)%heat_of_formation = 18.700_dp
1573 : ! Barium
1574 1358 : ptable(56)%heat_of_formation = 42.500_dp
1575 : ! Lanthanum
1576 1358 : ptable(57)%heat_of_formation = z
1577 : ! Cerium
1578 1358 : ptable(58)%heat_of_formation = 101.300_dp
1579 : ! Praseodymium
1580 1358 : ptable(59)%heat_of_formation = z
1581 : ! Neodymium
1582 1358 : ptable(60)%heat_of_formation = z
1583 : ! Promethium
1584 1358 : ptable(61)%heat_of_formation = z
1585 : ! Samarium
1586 1358 : ptable(62)%heat_of_formation = 49.400_dp
1587 : ! Europium
1588 1358 : ptable(63)%heat_of_formation = z
1589 : ! Gadolinium
1590 1358 : ptable(64)%heat_of_formation = z
1591 : ! Terbium
1592 1358 : ptable(65)%heat_of_formation = z
1593 : ! Dysprosium
1594 1358 : ptable(66)%heat_of_formation = z
1595 : ! Holmium
1596 1358 : ptable(67)%heat_of_formation = z
1597 : ! Erbium
1598 1358 : ptable(68)%heat_of_formation = 75.800_dp
1599 : ! Thulium
1600 1358 : ptable(69)%heat_of_formation = z
1601 : ! Ytterbium
1602 1358 : ptable(70)%heat_of_formation = 36.350_dp
1603 : ! Lutetium
1604 1358 : ptable(71)%heat_of_formation = z
1605 : ! Hafnium
1606 1358 : ptable(72)%heat_of_formation = 148.000_dp
1607 : ! Tantalum
1608 1358 : ptable(73)%heat_of_formation = 186.900_dp
1609 : ! Tungsten
1610 1358 : ptable(74)%heat_of_formation = 203.100_dp
1611 : ! Rhenium
1612 1358 : ptable(75)%heat_of_formation = 185.000_dp
1613 : ! Osmium
1614 1358 : ptable(76)%heat_of_formation = 188.000_dp
1615 : ! Iridium
1616 1358 : ptable(77)%heat_of_formation = 160.000_dp
1617 : ! Platinum
1618 1358 : ptable(78)%heat_of_formation = 135.200_dp
1619 : ! Gold
1620 1358 : ptable(79)%heat_of_formation = 88.000_dp
1621 : ! Mercury
1622 1358 : ptable(80)%heat_of_formation = 14.690_dp
1623 : ! Thallium
1624 1358 : ptable(81)%heat_of_formation = 43.550_dp
1625 : ! Lead
1626 1358 : ptable(82)%heat_of_formation = 46.620_dp
1627 : ! Bismuth
1628 1358 : ptable(83)%heat_of_formation = 50.100_dp
1629 : ! Polonium
1630 1358 : ptable(84)%heat_of_formation = z
1631 : ! Astatine
1632 1358 : ptable(85)%heat_of_formation = z
1633 : ! Radon
1634 : ! from Radon no parametrisation in dynamo
1635 46172 : ptable(86:nelem)%heat_of_formation = z
1636 :
1637 1358 : END SUBROUTINE init_eheat
1638 :
1639 : ! **************************************************************************************************
1640 : !> \brief ...
1641 : ! **************************************************************************************************
1642 1358 : 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 1358 : ptable(0)%gyrom_ratio = 0.0_dp
1650 1358 : ptable(0)%gyrom_ratio_isotope = 0
1651 : ! Hydrogen
1652 1358 : ptable(1)%gyrom_ratio = 42.5774690577_dp
1653 1358 : ptable(1)%gyrom_ratio_isotope = 1
1654 : ! Helium
1655 1358 : ptable(2)%gyrom_ratio = -32.4360299810_dp
1656 1358 : ptable(2)%gyrom_ratio_isotope = 3
1657 : ! Lithium
1658 1358 : ptable(3)%gyrom_ratio = 16.5484555869_dp
1659 1358 : ptable(3)%gyrom_ratio_isotope = 7
1660 : ! Beryllium
1661 1358 : ptable(4)%gyrom_ratio = -5.9836942827_dp
1662 1358 : ptable(4)%gyrom_ratio_isotope = 9
1663 : ! Boron
1664 1358 : ptable(5)%gyrom_ratio = 13.6629814024_dp
1665 1358 : ptable(5)%gyrom_ratio_isotope = 11
1666 : ! Carbon
1667 1358 : ptable(6)%gyrom_ratio = 10.7083965713_dp
1668 1358 : ptable(6)%gyrom_ratio_isotope = 13
1669 : ! Nitrogen
1670 1358 : ptable(7)%gyrom_ratio = 3.0777051853_dp
1671 1358 : ptable(7)%gyrom_ratio_isotope = 14
1672 : ! Oxygen
1673 1358 : ptable(8)%gyrom_ratio = -5.7742686593_dp
1674 1358 : ptable(8)%gyrom_ratio_isotope = 17
1675 : ! Fluorine
1676 1358 : ptable(9)%gyrom_ratio = 40.0775701637_dp
1677 1358 : ptable(9)%gyrom_ratio_isotope = 19
1678 : ! Neon
1679 1358 : ptable(10)%gyrom_ratio = -3.3630712715_dp
1680 1358 : ptable(10)%gyrom_ratio_isotope = 21
1681 : ! Sodium
1682 1358 : ptable(11)%gyrom_ratio = 11.2695216738_dp
1683 1358 : ptable(11)%gyrom_ratio_isotope = 23
1684 : ! Magnesium
1685 1358 : ptable(12)%gyrom_ratio = -2.6083426159_dp
1686 1358 : ptable(12)%gyrom_ratio_isotope = 25
1687 : ! Aluminium
1688 1358 : ptable(13)%gyrom_ratio = 11.1030809358_dp
1689 1358 : ptable(13)%gyrom_ratio_isotope = 27
1690 : ! Silicon
1691 1358 : ptable(14)%gyrom_ratio = -8.4654514231_dp
1692 1358 : ptable(14)%gyrom_ratio_isotope = 29
1693 : ! Phosphorus
1694 1358 : ptable(15)%gyrom_ratio = 17.2514409015_dp
1695 1358 : ptable(15)%gyrom_ratio_isotope = 31
1696 : ! Sulfur
1697 1358 : ptable(16)%gyrom_ratio = 3.2717242919_dp
1698 1358 : ptable(16)%gyrom_ratio_isotope = 33
1699 : ! Chlorine
1700 1358 : ptable(17)%gyrom_ratio = 4.1765408335_dp
1701 1358 : ptable(17)%gyrom_ratio_isotope = 35
1702 : ! Argon
1703 1358 : ptable(18)%gyrom_ratio = 0.0_dp
1704 1358 : ptable(18)%gyrom_ratio_isotope = 0
1705 : ! Potassium
1706 1358 : ptable(19)%gyrom_ratio = 1.9895335549_dp
1707 1358 : ptable(19)%gyrom_ratio_isotope = 39
1708 : ! Calcium
1709 1358 : ptable(20)%gyrom_ratio = -2.8696734409_dp
1710 1358 : ptable(20)%gyrom_ratio_isotope = 43
1711 : ! Scandium
1712 1358 : ptable(21)%gyrom_ratio = 10.3590726388_dp
1713 1358 : ptable(21)%gyrom_ratio_isotope = 45
1714 : ! Titanium
1715 1358 : ptable(22)%gyrom_ratio = -2.4040354154_dp
1716 1358 : ptable(22)%gyrom_ratio_isotope = 47
1717 : ! Vanadium
1718 1358 : ptable(23)%gyrom_ratio = 11.2132801367_dp
1719 1358 : ptable(23)%gyrom_ratio_isotope = 51
1720 : ! Chromium
1721 1358 : ptable(24)%gyrom_ratio = -2.4115156977_dp
1722 1358 : ptable(24)%gyrom_ratio_isotope = 53
1723 : ! Manganese
1724 1358 : ptable(25)%gyrom_ratio = 10.5762511769_dp
1725 1358 : ptable(25)%gyrom_ratio_isotope = 55
1726 : ! Iron
1727 1358 : ptable(26)%gyrom_ratio = 1.3815642187_dp
1728 1358 : ptable(26)%gyrom_ratio_isotope = 57
1729 : ! Cobalt
1730 1358 : ptable(27)%gyrom_ratio = 10.0776909966_dp
1731 1358 : ptable(27)%gyrom_ratio_isotope = 59
1732 : ! Nickel
1733 1358 : ptable(28)%gyrom_ratio = -3.8114425772_dp
1734 1358 : ptable(28)%gyrom_ratio_isotope = 61
1735 : ! Copper
1736 1358 : ptable(29)%gyrom_ratio = 11.3187637358_dp
1737 1358 : ptable(29)%gyrom_ratio_isotope = 63
1738 : ! Zinc
1739 1358 : ptable(30)%gyrom_ratio = 2.6685318322_dp
1740 1358 : ptable(30)%gyrom_ratio_isotope = 67
1741 : ! Gallium
1742 1358 : ptable(31)%gyrom_ratio = 10.2477560110_dp
1743 1358 : ptable(31)%gyrom_ratio_isotope = 69
1744 : ! Germanium
1745 1358 : ptable(32)%gyrom_ratio = -1.4897384913_dp
1746 1358 : ptable(32)%gyrom_ratio_isotope = 73
1747 : ! Arsenic
1748 1358 : ptable(33)%gyrom_ratio = 7.3150206071_dp
1749 1358 : ptable(33)%gyrom_ratio_isotope = 75
1750 : ! Selenium
1751 1358 : ptable(34)%gyrom_ratio = 8.1573046941_dp
1752 1358 : ptable(34)%gyrom_ratio_isotope = 77
1753 : ! Bromine
1754 1358 : ptable(35)%gyrom_ratio = 10.7041503174_dp
1755 1358 : ptable(35)%gyrom_ratio_isotope = 79
1756 : ! Krypton
1757 1358 : ptable(36)%gyrom_ratio = -1.6442297171_dp
1758 1358 : ptable(36)%gyrom_ratio_isotope = 83
1759 : ! Rubidium
1760 1358 : ptable(37)%gyrom_ratio = 4.1264181673_dp
1761 1358 : ptable(37)%gyrom_ratio_isotope = 85
1762 : ! Strontium
1763 1358 : ptable(38)%gyrom_ratio = -1.8524642249_dp
1764 1358 : ptable(38)%gyrom_ratio_isotope = 87
1765 : ! Yttrium
1766 1358 : ptable(39)%gyrom_ratio = -2.0949232525_dp
1767 1358 : ptable(39)%gyrom_ratio_isotope = 89
1768 : ! Zirconium
1769 1358 : ptable(40)%gyrom_ratio = -3.9747832953_dp
1770 1358 : ptable(40)%gyrom_ratio_isotope = 91
1771 : ! Niobium
1772 1358 : ptable(41)%gyrom_ratio = 10.4523417326_dp
1773 1358 : ptable(41)%gyrom_ratio_isotope = 93
1774 : ! Molybdenum
1775 1358 : ptable(42)%gyrom_ratio = -2.7868030535_dp
1776 1358 : ptable(42)%gyrom_ratio_isotope = 95
1777 : ! Technetium
1778 1358 : ptable(43)%gyrom_ratio = 9.6225078593_dp
1779 1358 : ptable(43)%gyrom_ratio_isotope = 99
1780 : ! Ruthenium
1781 1358 : ptable(44)%gyrom_ratio = -2.1915635664_dp
1782 1358 : ptable(44)%gyrom_ratio_isotope = 101
1783 : ! Rhodium
1784 1358 : ptable(45)%gyrom_ratio = -1.3477240581_dp
1785 1358 : ptable(45)%gyrom_ratio_isotope = 103
1786 : ! Palladium
1787 1358 : ptable(46)%gyrom_ratio = -1.9576058000_dp
1788 1358 : ptable(46)%gyrom_ratio_isotope = 105
1789 : ! Silver
1790 1358 : ptable(47)%gyrom_ratio = -1.7330669824_dp
1791 1358 : ptable(47)%gyrom_ratio_isotope = 107
1792 : ! Cadmium
1793 1358 : ptable(48)%gyrom_ratio = -9.0691469715_dp
1794 1358 : ptable(48)%gyrom_ratio_isotope = 111
1795 : ! Indium
1796 1358 : ptable(49)%gyrom_ratio = 9.3856853040_dp
1797 1358 : ptable(49)%gyrom_ratio_isotope = 115
1798 : ! Tin
1799 1358 : ptable(50)%gyrom_ratio = -15.9659464261_dp
1800 1358 : ptable(50)%gyrom_ratio_isotope = 119
1801 : ! Antimony
1802 1358 : ptable(51)%gyrom_ratio = 10.2551487581_dp
1803 1358 : ptable(51)%gyrom_ratio_isotope = 121
1804 : ! Tellurium
1805 1358 : ptable(52)%gyrom_ratio = -13.5454231953_dp
1806 1358 : ptable(52)%gyrom_ratio_isotope = 125
1807 : ! Iodine
1808 1358 : ptable(53)%gyrom_ratio = 8.5777718410_dp
1809 1358 : ptable(53)%gyrom_ratio_isotope = 127
1810 : ! Xenon
1811 1358 : ptable(54)%gyrom_ratio = -11.8603902888_dp
1812 1358 : ptable(54)%gyrom_ratio_isotope = 129
1813 : ! Cesium
1814 1358 : ptable(55)%gyrom_ratio = 5.6233482338_dp
1815 1358 : ptable(55)%gyrom_ratio_isotope = 133
1816 : ! Barium
1817 1358 : ptable(56)%gyrom_ratio = 4.7634278693_dp
1818 1358 : ptable(56)%gyrom_ratio_isotope = 137
1819 : ! Lantanum
1820 1358 : ptable(57)%gyrom_ratio = 6.0611483090_dp
1821 1358 : ptable(57)%gyrom_ratio_isotope = 139
1822 : ! Cerium
1823 1358 : ptable(58)%gyrom_ratio = 0.0_dp
1824 1358 : ptable(58)%gyrom_ratio_isotope = 0
1825 : ! Praseodymium
1826 1358 : ptable(59)%gyrom_ratio = 13.0359039238_dp
1827 1358 : ptable(59)%gyrom_ratio_isotope = 141
1828 : ! Neodymium
1829 1358 : ptable(60)%gyrom_ratio = -2.3188875208_dp
1830 1358 : ptable(60)%gyrom_ratio_isotope = 143
1831 : ! Promethium
1832 1358 : ptable(61)%gyrom_ratio = 5.7502680939_dp
1833 1358 : ptable(61)%gyrom_ratio_isotope = 147
1834 : ! Samarium
1835 1358 : ptable(62)%gyrom_ratio = -1.7745776155_dp
1836 1358 : ptable(62)%gyrom_ratio_isotope = 147
1837 : ! Europium
1838 1358 : ptable(63)%gyrom_ratio = 4.6742215237_dp
1839 1358 : ptable(63)%gyrom_ratio_isotope = 153
1840 : ! Gadolinium
1841 1358 : ptable(64)%gyrom_ratio = -1.7139395822_dp
1842 1358 : ptable(64)%gyrom_ratio_isotope = 157
1843 : ! Terbium
1844 1358 : ptable(65)%gyrom_ratio = 10.2352543902_dp
1845 1358 : ptable(65)%gyrom_ratio_isotope = 159
1846 : ! Dysprosium
1847 1358 : ptable(66)%gyrom_ratio = 2.0515072165_dp
1848 1358 : ptable(66)%gyrom_ratio_isotope = 163
1849 : ! Holmium
1850 1358 : ptable(67)%gyrom_ratio = 9.0877472505_dp
1851 1358 : ptable(67)%gyrom_ratio_isotope = 165
1852 : ! Erbium
1853 1358 : ptable(68)%gyrom_ratio = -1.2279917944_dp
1854 1358 : ptable(68)%gyrom_ratio_isotope = 167
1855 : ! Thulium
1856 1358 : ptable(69)%gyrom_ratio = -3.5300566378_dp
1857 1358 : ptable(69)%gyrom_ratio_isotope = 169
1858 : ! Ytterbium
1859 1358 : ptable(70)%gyrom_ratio = -2.0729931338_dp
1860 1358 : ptable(70)%gyrom_ratio_isotope = 173
1861 : ! Lutetium
1862 1358 : ptable(71)%gyrom_ratio = 4.8625018213_dp
1863 1358 : ptable(71)%gyrom_ratio_isotope = 175
1864 : ! Hafnium
1865 1358 : ptable(72)%gyrom_ratio = 1.7284226820_dp
1866 1358 : ptable(72)%gyrom_ratio_isotope = 177
1867 : ! Tantalum
1868 1358 : ptable(73)%gyrom_ratio = 5.1626680440_dp
1869 1358 : ptable(73)%gyrom_ratio_isotope = 181
1870 : ! Tungsten
1871 1358 : ptable(74)%gyrom_ratio = 1.7956502074_dp
1872 1358 : ptable(74)%gyrom_ratio_isotope = 183
1873 : ! Rhenium
1874 1358 : ptable(75)%gyrom_ratio = 9.8169951998_dp
1875 1358 : ptable(75)%gyrom_ratio_isotope = 187
1876 : ! Osmium
1877 1358 : ptable(76)%gyrom_ratio = 3.3536015524_dp
1878 1358 : ptable(76)%gyrom_ratio_isotope = 189
1879 : ! Iridium
1880 1358 : ptable(77)%gyrom_ratio = 0.8319028875_dp
1881 1358 : ptable(77)%gyrom_ratio_isotope = 193
1882 : ! Platinum
1883 1358 : ptable(78)%gyrom_ratio = 9.2922613524_dp
1884 1358 : ptable(78)%gyrom_ratio_isotope = 195
1885 : ! Gold
1886 1358 : ptable(79)%gyrom_ratio = 0.7528983738_dp
1887 1358 : ptable(79)%gyrom_ratio_isotope = 197
1888 : ! Mercury
1889 1358 : ptable(80)%gyrom_ratio = 7.7123168633_dp
1890 1358 : ptable(80)%gyrom_ratio_isotope = 199
1891 : ! Thallium
1892 1358 : ptable(81)%gyrom_ratio = 24.9748814221_dp
1893 1358 : ptable(81)%gyrom_ratio_isotope = 205
1894 : ! Lead
1895 1358 : ptable(82)%gyrom_ratio = 8.8815779373_dp
1896 1358 : ptable(82)%gyrom_ratio_isotope = 207
1897 : ! Bismuth
1898 1358 : ptable(83)%gyrom_ratio = 6.9630287603_dp
1899 1358 : ptable(83)%gyrom_ratio_isotope = 209
1900 : ! Polonium
1901 1358 : ptable(84)%gyrom_ratio = 11.7774657888_dp
1902 1358 : ptable(84)%gyrom_ratio_isotope = 209
1903 : ! Astatine
1904 1358 : ptable(85)%gyrom_ratio = 0.0_dp
1905 1358 : ptable(85)%gyrom_ratio_isotope = 0
1906 : ! Radon
1907 1358 : ptable(86)%gyrom_ratio = 0.0_dp
1908 1358 : ptable(86)%gyrom_ratio_isotope = 0
1909 : ! Francium
1910 1358 : ptable(87)%gyrom_ratio = 0.0_dp
1911 1358 : ptable(87)%gyrom_ratio_isotope = 0
1912 : ! Radium
1913 1358 : ptable(88)%gyrom_ratio = 0.0_dp
1914 1358 : ptable(88)%gyrom_ratio_isotope = 0
1915 : ! Actinium
1916 1358 : ptable(89)%gyrom_ratio = 5.5704230082_dp
1917 1358 : ptable(89)%gyrom_ratio_isotope = 227
1918 : ! Thorium
1919 1358 : ptable(90)%gyrom_ratio = 0.6366197724_dp
1920 1358 : ptable(90)%gyrom_ratio_isotope = 229
1921 : ! Proctactinium
1922 1358 : ptable(91)%gyrom_ratio = 5.1088736732_dp
1923 1358 : ptable(91)%gyrom_ratio_isotope = 231
1924 : ! Uranium
1925 1358 : ptable(92)%gyrom_ratio = -0.8276057041_dp
1926 1358 : ptable(92)%gyrom_ratio_isotope = 235
1927 : ! Neptunium
1928 1358 : ptable(93)%gyrom_ratio = 4.9338032358_dp
1929 1358 : ptable(93)%gyrom_ratio_isotope = 237
1930 : ! Plutonium
1931 1358 : ptable(94)%gyrom_ratio = 1.5469860469_dp
1932 1358 : ptable(94)%gyrom_ratio_isotope = 239
1933 : ! Americium
1934 1358 : ptable(95)%gyrom_ratio = 2.4509861236_dp
1935 1358 : ptable(95)%gyrom_ratio_isotope = 243
1936 : ! Curium
1937 1358 : ptable(96)%gyrom_ratio = 0.3183098862_dp
1938 1358 : ptable(96)%gyrom_ratio_isotope = 247
1939 : ! No data available
1940 31234 : ptable(97:nelem)%gyrom_ratio = 0.0_dp
1941 31234 : ptable(97:nelem)%gyrom_ratio_isotope = 0
1942 :
1943 1358 : 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 57036 : PURE FUNCTION scale2vdw(r) RESULT(r_vdw)
1952 :
1953 : REAL(KIND=dp), INTENT(IN) :: r
1954 : REAL(KIND=dp) :: r_vdw
1955 :
1956 57036 : r_vdw = ANINT(120.0_dp*r)/100.0_dp
1957 :
1958 57036 : END FUNCTION scale2vdw
1959 :
1960 0 : END MODULE periodic_table
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