1!-----------------------------------------------------------------------------! 2! CP2K: A general program to perform molecular dynamics simulations ! 3! Copyright (C) 2000 CP2K developers group ! 4!-----------------------------------------------------------------------------! 5!!****** cp2k/periodic_table [1.0] * 6!! 7!! NAME 8!! periodic_table 9!! 10!! FUNCTION 11!! Periodic Table related data definitions 12!! 13!! AUTHOR 14!! JGH 15!! 16!! MODIFICATION HISTORY 17!! none 18!! 19!! SOURCE 20!****************************************************************************** 21 22MODULE periodic_table 23 USE UTILS, ONLY: toupper 24 IMPLICIT NONE 25 INTEGER, PARAMETER :: dbl=KIND(0.0D0) 26 27 PRIVATE 28 PUBLIC :: init_periodic_table, ptable, atom, nelem, label2Z 29 30 TYPE atom 31 CHARACTER ( LEN = 2 ) :: symbol 32 CHARACTER ( LEN = 14 ) :: name 33 INTEGER :: number 34 REAL ( dbl ) :: amass ! average mass in formula units 35 REAL ( dbl ) :: mass ! mass of most abundant isotope in formula units 36 REAL ( dbl ) :: covalent_radius ! in Angstroms 37 REAL ( dbl ) :: vdw_radius ! in Angstroms 38 INTEGER :: e_conv ( 0:3 ) 39 REAL ( dbl ) :: eht_param ( 0:3 ) ! in eV 40 END TYPE atom 41 42 INTEGER, PARAMETER :: nelem = 106 43 TYPE ( atom ) :: ptable ( 0:nelem ) 44 45!!***** 46!****************************************************************************** 47 48CONTAINS 49 50!------------------------------------------------------------------------------- 51! gives back the Z value for a given atom label 52!------------------------------------------------------------------------------- 53 FUNCTION label2Z(label) 54 CHARACTER(LEN=2) :: label 55 INTEGER :: label2Z 56 57 CHARACTER(LEN=2) :: mylabel 58 INTEGER :: I 59 mylabel=toupper(label) 60 label2Z=0 61 DO I=1,nelem 62 IF (mylabel.EQ.toupper(ptable(I)%symbol)) THEN 63 label2Z=I 64 EXIT 65 ENDIF 66 ENDDO 67 END FUNCTION label2Z 68 69!****************************************************************************** 70!!****** periodic_table/init_periodic_table [1.0] * 71!! 72!! NAME 73!! init_periodic_table 74!! 75!! FUNCTION 76!! Initialization of Periodic Table related data 77!! 78!! AUTHOR 79!! JGH 80!! 81!! MODIFICATION HISTORY 82!! none 83!! 84!! SOURCE 85!****************************************************************************** 86 87SUBROUTINE init_periodic_table() 88 89 REAL(dbl), PARAMETER :: z = 0.0_dbl 90 91!------------------------------------------------------------------------------ 92! Dummy 93 94 ptable(0) % symbol = 'X ' 95 ptable(0) % name = 'Dummy' 96 ptable(0) % number = 0 97 ptable(0) % amass = z 98 ptable(0) % mass = z 99 ptable(0) % covalent_radius = z 100 ptable(0) % vdw_radius = z 101 ptable(0) % e_conv(0:3) = (/ 0, 0, 0, 0 /) 102 ptable(0) % eht_param(0:3) = (/ z, z, z, z/) 103 104! Hydrogen 105 ptable(1) % symbol = 'H ' 106 ptable(1) % name = 'Hydrogen' 107 ptable(1) % number = 1 108 ptable(1) % amass = 1.00797_dbl 109 ptable(1) % mass = 1.007825_dbl 110 ptable(1) % covalent_radius = 0.32_dbl 111 ptable(1) % vdw_radius = 1.2_dbl 112 ptable(1) % e_conv(0:3) = (/ 1, 0, 0, 0 /) 113 ptable(1) % eht_param(0:3) = (/ -13.60_dbl, z, z, z/) 114 115! Helium 116 ptable(2) % symbol = 'He' 117 ptable(2) % name = 'Helium' 118 ptable(2) % number = 2 119 ptable(2) % amass = 4.00260_dbl 120 ptable(2) % mass = 4.00260_dbl 121 ptable(2) % covalent_radius = 0.9300_dbl 122 ptable(2) % vdw_radius = z 123 ptable(2) % e_conv(0:3) = (/ 2, 0, 0, 0 /) 124 ptable(2) % eht_param(0:3) = (/ -23.40_dbl, z, z, z/) 125 126! Lithium 127 ptable(3) % symbol = 'Li' 128 ptable(3) % name = 'Lithium' 129 ptable(3) % number = 3 130 ptable(3) % amass = 6.93900_dbl 131 ptable(3) % mass = 7.01600_dbl 132 ptable(3) % covalent_radius = 1.2300_dbl 133 ptable(3) % vdw_radius = z 134 ptable(3) % e_conv(0:3) = (/ 3, 0, 0, 0 /) 135 ptable(3) % eht_param(0:3) = (/ -5.40_dbl, -3.50_dbl, z, z/) 136 137! Beryllium 138 ptable(4) % symbol = 'Be' 139 ptable(4) % name = 'Beryllium' 140 ptable(4) % number = 4 141 ptable(4) % amass = 9.01220_dbl 142 ptable(4) % mass = 9.01218_dbl 143 ptable(4) % covalent_radius = 0.9000_dbl 144 ptable(4) % vdw_radius = z 145 ptable(4) % e_conv(0:3) = (/ 4, 0, 0, 0 /) 146 ptable(4) % eht_param(0:3) = (/ -10.00_dbl, -6.00_dbl, z, z/) 147 148! Boron 149 ptable(5) % symbol = 'B ' 150 ptable(5) % name = 'Boron' 151 ptable(5) % number = 5 152 ptable(5) % amass = 10.81100_dbl 153 ptable(5) % mass = 11.00931_dbl 154 ptable(5) % covalent_radius = 0.8200_dbl 155 ptable(5) % vdw_radius = z 156 ptable(5) % e_conv(0:3) = (/ 4, 1, 0, 0 /) 157 ptable(5) % eht_param(0:3) = (/ -15.20_dbl, -8.50_dbl, z, z/) 158 159! Carbon 160 ptable(6) % symbol = 'C ' 161 ptable(6) % name = 'Carbon' 162 ptable(6) % number = 6 163 ptable(6) % amass = 12.01115_dbl 164 ptable(6) % mass = 12.0000_dbl 165 ptable(6) % covalent_radius = 0.7700_dbl 166 ptable(6) % vdw_radius = 1.7_dbl ! obtained from www.webelement.com 167 ptable(6) % e_conv(0:3) = (/ 4, 2, 0, 0 /) 168 ptable(6) % eht_param(0:3) = (/ -21.40_dbl, -11.40_dbl, z, z/) 169 170! Nitrogen 171 ptable(7) % symbol = 'N ' 172 ptable(7) % name = 'Nitrogen' 173 ptable(7) % number = 7 174 ptable(7) % amass = 14.00670_dbl 175 ptable(7) % mass = 14.00307_dbl 176 ptable(7) % covalent_radius = 0.7500_dbl 177 ptable(7) % vdw_radius = 1.5_dbl 178 ptable(7) % e_conv(0:3) = (/ 4, 3, 0, 0 /) 179 ptable(7) % eht_param(0:3) = (/ -26.00_dbl, -13.40_dbl, z, z/) 180 181! Oxygen 182 ptable(8) % symbol = 'O ' 183 ptable(8) % name = 'Oxygen' 184 ptable(8) % number = 8 185 ptable(8) % amass = 15.99940_dbl 186 ptable(8) % mass = 15.99491_dbl 187 ptable(8) % covalent_radius = 0.7300_dbl 188 ptable(8) % vdw_radius = 1.40_dbl 189 ptable(8) % e_conv(0:3) = (/ 4, 4, 0, 0 /) 190 ptable(8) % eht_param(0:3) = (/ -32.30_dbl, -14.80_dbl, z, z/) 191 192! Fluorine 193 ptable(9) % symbol = 'F ' 194 ptable(9) % name = 'Fluorine' 195 ptable(9) % number = 9 196 ptable(9) % amass = 18.99840_dbl 197 ptable(9) % mass = 18.99840_dbl 198 ptable(9) % covalent_radius = 0.7200_dbl 199 ptable(9) % vdw_radius = 1.35_dbl 200 ptable(9) % e_conv(0:3) = (/ 4, 5, 0, 0 /) 201 ptable(9) % eht_param(0:3) = (/ -40.00_dbl, -18.10_dbl, z, z/) 202 203! Neon 204 ptable(10) % symbol = 'Ne' 205 ptable(10) % name = 'Neon' 206 ptable(10) % number = 10 207 ptable(10) % amass = 20.18300_dbl 208 ptable(10) % mass = 19.99244_dbl 209 ptable(10) % covalent_radius = 0.7100_dbl 210 ptable(10) % vdw_radius = z 211 ptable(10) % e_conv(0:3) = (/ 4, 6, 0, 0 /) 212 ptable(10) % eht_param(0:3) = (/ -43.20_dbl, -20.00_dbl, z, z/) 213 214! Sodium 215 ptable(11) % symbol = 'Na' 216 ptable(11) % name = 'Sodium' 217 ptable(11) % number = 11 218 ptable(11) % amass = 22.98980_dbl 219 ptable(11) % mass = 22.9898_dbl 220 ptable(11) % covalent_radius = 1.5400_dbl 221 ptable(11) % vdw_radius = z 222 ptable(11) % e_conv(0:3) = (/ 5, 6, 0, 0 /) 223 ptable(11) % eht_param(0:3) = (/ -5.10_dbl, -3.00_dbl, z, z/) 224 225! Magnesium 226 ptable(12) % symbol = 'Mg' 227 ptable(12) % name = 'Magnesium' 228 ptable(12) % number = 12 229 ptable(12) % amass = 24.31200_dbl 230 ptable(12) % mass = 23.98504_dbl 231 ptable(12) % covalent_radius = 1.3600_dbl 232 ptable(12) % vdw_radius = z 233 ptable(12) % e_conv(0:3) = (/ 6, 6, 0, 0 /) 234 ptable(12) % eht_param(0:3) = (/ -9.00_dbl, -4.50_dbl, z, z/) 235 236! Aluminium 237 ptable(13) % symbol = 'Al' 238 ptable(13) % name = 'Aluminium' 239 ptable(13) % number = 13 240 ptable(13) % amass = 26.98153_dbl 241 ptable(13) % mass = 26.98153_dbl 242 ptable(13) % covalent_radius = 1.1800_dbl 243 ptable(13) % vdw_radius = z 244 ptable(13) % e_conv(0:3) = (/ 6, 7, 0, 0 /) 245 ptable(13) % eht_param(0:3) = (/ -12.30_dbl, -6.50_dbl, z, z/) 246 247! Silicon 248 ptable(14) % symbol = 'Si' 249 ptable(14) % name = 'Silicon' 250 ptable(14) % number = 14 251 ptable(14) % amass = 28.08600_dbl 252 ptable(14) % mass = 27.97693_dbl 253 ptable(14) % covalent_radius = 1.1100_dbl 254 ptable(14) % vdw_radius = z 255 ptable(14) % e_conv(0:3) = (/ 6, 8, 0, 0 /) 256 ptable(14) % eht_param(0:3) = (/ -17.30_dbl, -9.20_dbl, z, z/) 257 258! Phosphorus 259 ptable(15) % symbol = 'P ' 260 ptable(15) % name = 'Phosphorus' 261 ptable(15) % number = 15 262 ptable(15) % amass = 30.97380_dbl 263 ptable(15) % mass = 30.97376_dbl 264 ptable(15) % covalent_radius = 1.0600_dbl 265 ptable(15) % vdw_radius = 1.9_dbl 266 ptable(15) % e_conv(0:3) = (/ 6, 9, 0, 0 /) 267 ptable(15) % eht_param(0:3) = (/ -18.60_dbl, -14.00_dbl, z, z/) 268 269! Sulfur 270 ptable(16) % symbol = 'S ' 271 ptable(16) % name = 'Sulfur' 272 ptable(16) % number = 16 273 ptable(16) % amass = 32.06400_dbl 274 ptable(16) % mass = 31.97207_dbl 275 ptable(16) % covalent_radius = 1.0200_dbl 276 ptable(16) % vdw_radius = 1.85_dbl 277 ptable(16) % e_conv(0:3) = (/ 6, 10, 0, 0 /) 278 ptable(16) % eht_param(0:3) = (/ -20.00_dbl, -11.00_dbl, z, z/) 279 280! Chlorine 281 ptable(17) % symbol = 'Cl' 282 ptable(17) % name = 'Chlorine' 283 ptable(17) % number = 17 284 ptable(17) % amass = 35.45300_dbl 285 ptable(17) % mass = 34.96885_dbl 286 ptable(17) % covalent_radius = 0.9900_dbl 287 ptable(17) % vdw_radius = 1.80_dbl 288 ptable(17) % e_conv(0:3) = (/ 6, 11, 0, 0 /) 289 ptable(17) % eht_param(0:3) = (/ -26.30_dbl, -14.20_dbl, z, z/) 290 291! Argon 292 ptable(18) % symbol = 'Ar' 293 ptable(18) % name = 'Argon' 294 ptable(18) % number = 18 295 ptable(18) % amass = 39.94800_dbl 296 ptable(18) % mass = 39.94800_dbl 297 ptable(18) % covalent_radius = 0.9800_dbl 298 ptable(18) % vdw_radius = 3.83_dbl 299 ptable(18) % e_conv(0:3) = (/ 6, 12, 0, 0 /) 300 ptable(18) % eht_param(0:3) = (/ z, z, z, z/) 301 302! Potassium 303 ptable(19) % symbol = 'K ' 304 ptable(19) % name = 'Potassium' 305 ptable(19) % number = 19 306 ptable(19) % amass = 39.10200_dbl 307 ptable(19) % mass = 38.96371_dbl 308 ptable(19) % covalent_radius = 2.0300_dbl 309 ptable(19) % vdw_radius = z 310 ptable(19) % e_conv(0:3) = (/ 7, 12, 0, 0 /) 311 ptable(19) % eht_param(0:3) = (/ -4.34_dbl, -2.73_dbl, z, z/) 312 313! Calcium 314 ptable(20) % symbol = 'Ca' 315 ptable(20) % name = 'Calcium' 316 ptable(20) % number = 20 317 ptable(20) % amass = 40.08000_dbl 318 ptable(20) % mass = 39.96259_dbl 319 ptable(20) % covalent_radius = 1.7400_dbl 320 ptable(20) % vdw_radius = z 321 ptable(20) % e_conv(0:3) = (/ 8, 12, 0, 0 /) 322 ptable(20) % eht_param(0:3) = (/ -7.00_dbl, -4.00_dbl, z, z/) 323 324! Scandium 325 ptable(21) % symbol = 'Sc' 326 ptable(21) % name = 'Scandium' 327 ptable(21) % number = 21 328 ptable(21) % amass = 44.95600_dbl 329 ptable(21) % mass = 44.95592_dbl 330 ptable(21) % covalent_radius = 1.4400_dbl 331 ptable(21) % vdw_radius = z 332 ptable(21) % e_conv(0:3) = (/ 8, 12, 1, 0 /) 333 ptable(21) % eht_param(0:3) = (/ -8.87_dbl, -2.75_dbl, -8.51_dbl, z/) 334 335! Titanium 336 ptable(22) % symbol = 'Ti' 337 ptable(22) % name = 'Titanium' 338 ptable(22) % number = 22 339 ptable(22) % amass = 47.90000_dbl 340 ptable(22) % mass = 48.00000_dbl 341 ptable(22) % covalent_radius = 1.3200_dbl 342 ptable(22) % vdw_radius = z 343 ptable(22) % e_conv(0:3) = (/ 8, 12, 2, 0 /) 344 ptable(22) % eht_param(0:3) = (/ -8.97_dbl, -5.44_dbl, -10.81_dbl, z/) 345 346! Vanadium 347 ptable(23) % symbol = 'V ' 348 ptable(23) % name = 'Vanadium' 349 ptable(23) % number = 23 350 ptable(23) % amass = 50.94200_dbl 351 ptable(23) % mass = 50.94400_dbl 352 ptable(23) % covalent_radius = 1.2200_dbl 353 ptable(23) % vdw_radius = z 354 ptable(23) % e_conv(0:3) = (/ 8, 12, 3, 0 /) 355 ptable(23) % eht_param(0:3) = (/ -8.81_dbl, -5.52_dbl, -11.00_dbl, z/) 356 357! Chromium 358 ptable(24) % symbol = 'Cr' 359 ptable(24) % name = 'Chromium' 360 ptable(24) % number = 24 361 ptable(24) % amass = 51.99600_dbl 362 ptable(24) % mass = 51.94050_dbl 363 ptable(24) % covalent_radius = 1.1800_dbl 364 ptable(24) % vdw_radius = z 365 ptable(24) % e_conv(0:3) = (/ 7, 12, 5, 0 /) 366 ptable(24) % eht_param(0:3) = (/ -8.66_dbl, -5.24_dbl, -11.22_dbl, z/) 367 368! Manganese 369 ptable(25) % symbol = 'Mn' 370 ptable(25) % name = 'Manganese' 371 ptable(25) % number = 25 372 ptable(25) % amass = 54.93800_dbl 373 ptable(25) % mass = 54.93810_dbl 374 ptable(25) % covalent_radius = 1.1700_dbl 375 ptable(25) % vdw_radius = z 376 ptable(25) % e_conv(0:3) = (/ 8, 12, 5, 0 /) 377 ptable(25) % eht_param(0:3) = (/ -9.75_dbl, -5.89_dbl, -11.67_dbl, z/) 378 379! Iron 380 ptable(26) % symbol = 'Fe' 381 ptable(26) % name = 'Iron' 382 ptable(26) % number = 26 383 ptable(26) % amass = 55.84700_dbl 384 ptable(26) % mass = 55.93490_dbl 385 ptable(26) % covalent_radius = 1.1700_dbl 386 ptable(26) % vdw_radius = z 387 ptable(26) % e_conv(0:3) = (/ 8, 12, 6, 0 /) 388 ptable(26) % eht_param(0:3) = (/ -9.10_dbl, -5.32_dbl, -12.60_dbl, z/) 389 390! Cobalt 391 ptable(27) % symbol = 'Co' 392 ptable(27) % name = 'Cobalt' 393 ptable(27) % number = 27 394 ptable(27) % amass = 58.93300_dbl 395 ptable(27) % mass = 58.93320_dbl 396 ptable(27) % covalent_radius = 1.1600_dbl 397 ptable(27) % vdw_radius = z 398 ptable(27) % e_conv(0:3) = (/ 8, 12, 7, 0 /) 399 ptable(27) % eht_param(0:3) = (/ -9.21_dbl, -5.29_dbl, -13.18_dbl, z/) 400 401! Nickel 402 ptable(28) % symbol = 'Ni' 403 ptable(28) % name = 'Nickel' 404 ptable(28) % number = 28 405 ptable(28) % amass = 58.71000_dbl 406 ptable(28) % mass = 57.93530_dbl 407 ptable(28) % covalent_radius = 1.1500_dbl 408 ptable(28) % vdw_radius = z 409 ptable(28) % e_conv(0:3) = (/ 8, 12, 8, 0 /) 410 ptable(28) % eht_param(0:3) = (/ -9.17_dbl, -5.15_dbl, -13.49_dbl, z/) 411 412! Copper 413 ptable(29) % symbol = 'Cu' 414 ptable(29) % name = 'Copper' 415 ptable(29) % number = 29 416 ptable(29) % amass = 63.54000_dbl 417 ptable(29) % mass = 63.20000_dbl 418 ptable(29) % covalent_radius = 1.1700_dbl 419 ptable(29) % vdw_radius = z 420 ptable(29) % e_conv(0:3) = (/ 7, 12, 10, 0 /) 421 ptable(29) % eht_param(0:3) = (/ -11.40_dbl, -6.06_dbl, -14.00_dbl, z/) 422 423! Zinc 424 ptable(30) % symbol = 'Zn' 425 ptable(30) % name = 'Zinc' 426 ptable(30) % number = 30 427 ptable(30) % amass = 65.37000_dbl 428 ptable(30) % mass = 63.92910_dbl 429 ptable(30) % covalent_radius = 1.2500_dbl 430 ptable(30) % vdw_radius = z 431 ptable(30) % e_conv(0:3) = (/ 8, 12, 10, 0 /) 432 ptable(30) % eht_param(0:3) = (/ -12.41_dbl, -6.53_dbl, z, z/) 433 434! Gallium 435 ptable(31) % symbol = 'Ga' 436 ptable(31) % name = 'Gallium' 437 ptable(31) % number = 31 438 ptable(31) % amass = 69.72000_dbl 439 ptable(31) % mass = 68.92570_dbl 440 ptable(31) % covalent_radius = 1.2600_dbl 441 ptable(31) % vdw_radius = z 442 ptable(31) % e_conv(0:3) = (/ 8, 13, 10, 0 /) 443 ptable(31) % eht_param(0:3) = (/ -14.58_dbl, -6.75_dbl, z, z/) 444 445! Germanium 446 ptable(32) % symbol = 'Ge' 447 ptable(32) % name = 'Germanium' 448 ptable(32) % number = 32 449 ptable(32) % amass = 72.59000_dbl 450 ptable(32) % mass = 73.92140_dbl 451 ptable(32) % covalent_radius = 1.2200_dbl 452 ptable(32) % vdw_radius = z 453 ptable(32) % e_conv(0:3) = (/ 8, 14, 10, 0 /) 454 ptable(32) % eht_param(0:3) = (/ -16.00_dbl, -9.00_dbl, z, z/) 455 456! Arsenic 457 ptable(33) % symbol = 'As' 458 ptable(33) % name = 'Arsenic' 459 ptable(33) % number = 33 460 ptable(33) % amass = 74.92200_dbl 461 ptable(33) % mass = 74.92160_dbl 462 ptable(33) % covalent_radius = 1.2000_dbl 463 ptable(33) % vdw_radius = 2.0_dbl 464 ptable(33) % e_conv(0:3) = (/ 8, 15, 10, 0 /) 465 ptable(33) % eht_param(0:3) = (/ -16.22_dbl, -12.16_dbl, z, z/) 466 467! Selenium 468 ptable(34) % symbol = 'Se' 469 ptable(34) % name = 'Selenium' 470 ptable(34) % number = 34 471 ptable(34) % amass = 78.96000_dbl 472 ptable(34) % mass = 79.91650_dbl 473 ptable(34) % covalent_radius = 1.1600_dbl 474 ptable(34) % vdw_radius = 2.00_dbl 475 ptable(34) % e_conv(0:3) = (/ 8, 16, 10, 0 /) 476 ptable(34) % eht_param(0:3) = (/ -20.50_dbl, -14.40_dbl, z, z/) 477 478! Bromine 479 ptable(35) % symbol = 'Br' 480 ptable(35) % name = 'Bromine' 481 ptable(35) % number = 35 482 ptable(35) % amass = 79.90900_dbl 483 ptable(35) % mass = 78.91830_dbl 484 ptable(35) % covalent_radius = 1.1400_dbl 485 ptable(35) % vdw_radius = 1.95_dbl 486 ptable(35) % e_conv(0:3) = (/ 8, 17, 10, 0 /) 487 ptable(35) % eht_param(0:3) = (/ -22.07_dbl, -13.10_dbl, z, z/) 488 489! Krypton 490 ptable(36) % symbol = 'Kr' 491 ptable(36) % name = 'Krypton' 492 ptable(36) % number = 36 493 ptable(36) % amass = 83.80000_dbl 494 ptable(36) % mass = 84.00000_dbl 495 ptable(36) % covalent_radius = 1.1200_dbl 496 ptable(36) % vdw_radius = z 497 ptable(36) % e_conv(0:3) = (/ 8, 18, 10, 0 /) 498 ptable(36) % eht_param(0:3) = (/ z, z, z, z/) 499 500! Rubidium 501 ptable(37) % symbol = 'Rb' 502 ptable(37) % name = 'Rubidium' 503 ptable(37) % number = 37 504 ptable(37) % amass = 85.47000_dbl 505 ptable(37) % mass = 84.91170_dbl 506 ptable(37) % covalent_radius = 2.1600_dbl 507 ptable(37) % vdw_radius = z 508 ptable(37) % e_conv(0:3) = (/ 9, 18, 10, 0 /) 509 ptable(37) % eht_param(0:3) = (/ -4.18_dbl, -2.60_dbl, z, z/) 510 511! Strontium 512 ptable(38) % symbol = 'Sr' 513 ptable(38) % name = 'Strontium' 514 ptable(38) % number = 38 515 ptable(38) % amass = 87.62000_dbl 516 ptable(38) % mass = 87.90560_dbl 517 ptable(38) % covalent_radius = 1.9100_dbl 518 ptable(38) % vdw_radius = z 519 ptable(38) % e_conv(0:3) = (/ 10, 18, 10, 0 /) 520 ptable(38) % eht_param(0:3) = (/ -6.62_dbl, -3.92_dbl, z, z/) 521 522! Yttrium 523 ptable(39) % symbol = 'Y ' 524 ptable(39) % name = 'Yttrium' 525 ptable(39) % number = 39 526 ptable(39) % amass = 88.90500_dbl 527 ptable(39) % mass = 88.90590_dbl 528 ptable(39) % covalent_radius = 1.6200_dbl 529 ptable(39) % vdw_radius = z 530 ptable(39) % e_conv(0:3) = (/ 10, 18, 11, 0 /) 531 ptable(39) % eht_param(0:3) = (/ z, z, z, z/) 532 533! Zirconium 534 ptable(40) % symbol = 'Zr' 535 ptable(40) % name = 'Zirconium' 536 ptable(40) % number = 40 537 ptable(40) % amass = 91.22000_dbl 538 ptable(40) % mass = 89.90430_dbl 539 ptable(40) % covalent_radius = 1.4500_dbl 540 ptable(40) % vdw_radius = z 541 ptable(40) % e_conv(0:3) = (/ 10, 18, 12, 0 /) 542 ptable(40) % eht_param(0:3) = (/ -8.00_dbl, -5.40_dbl, -10.20_dbl, z/) 543 544! Niobium 545 ptable(41) % symbol = 'Nb' 546 ptable(41) % name = 'Niobium' 547 ptable(41) % number = 41 548 ptable(41) % amass = 92.90600_dbl 549 ptable(41) % mass = 92.90600_dbl 550 ptable(41) % covalent_radius = 1.3400_dbl 551 ptable(41) % vdw_radius = z 552 ptable(41) % e_conv(0:3) = (/ 9, 18, 14, 0 /) 553 ptable(41) % eht_param(0:3) = (/ -10.10_dbl, -6.86_dbl, -12.10_dbl, z/) 554 555! Molybdenum 556 ptable(42) % symbol = 'Mo' 557 ptable(42) % name = 'Molybdenum' 558 ptable(42) % number = 42 559 ptable(42) % amass = 95.94000_dbl 560 ptable(42) % mass = 97.90550_dbl 561 ptable(42) % covalent_radius = 1.3000_dbl 562 ptable(42) % vdw_radius = z 563 ptable(42) % e_conv(0:3) = (/ 9, 18, 15, 0 /) 564 ptable(42) % eht_param(0:3) = (/ -8.34_dbl, -5.25_dbl, -10.50_dbl, z/) 565 566! Technetium 567 ptable(43) % symbol = 'Tc' 568 ptable(43) % name = 'Technetium' 569 ptable(43) % number = 43 570 ptable(43) % amass = 98.90600_dbl 571 ptable(43) % mass = 98.90600_dbl 572 ptable(43) % covalent_radius = 1.2700_dbl 573 ptable(43) % vdw_radius = z 574 ptable(43) % e_conv(0:3) = (/ 9, 18, 16, 0 /) 575 ptable(43) % eht_param(0:3) = (/ -10.07_dbl, -5.40_dbl, -12.82_dbl, z/) 576 577! Ruthenium 578 ptable(44) % symbol = 'Ru' 579 ptable(44) % name = 'Ruthenium' 580 ptable(44) % number = 44 581 ptable(44) % amass = 101.07000_dbl 582 ptable(44) % mass = 101.90370_dbl 583 ptable(44) % covalent_radius = 1.2500_dbl 584 ptable(44) % vdw_radius = z 585 ptable(44) % e_conv(0:3) = (/ 9, 18, 17, 0 /) 586 ptable(44) % eht_param(0:3) = (/ -10.40_dbl, -6.87_dbl, -14.90_dbl, z/) 587 588! Rhodium 589 ptable(45) % symbol = 'Rh' 590 ptable(45) % name = 'Rhodium' 591 ptable(45) % number = 45 592 ptable(45) % amass = 102.90500_dbl 593 ptable(45) % mass = 102.90480_dbl 594 ptable(45) % covalent_radius = 1.2500_dbl 595 ptable(45) % vdw_radius = z 596 ptable(45) % e_conv(0:3) = (/ 9, 18, 18, 0 /) 597 ptable(45) % eht_param(0:3) = (/ -8.09_dbl, -4.57_dbl, -12.50_dbl, z/) 598 599! Palladium 600 ptable(46) % symbol = 'Pd' 601 ptable(46) % name = 'Palladium' 602 ptable(46) % number = 46 603 ptable(46) % amass = 106.40000_dbl 604 ptable(46) % mass = 105.90320_dbl 605 ptable(46) % covalent_radius = 1.2800_dbl 606 ptable(46) % vdw_radius = z 607 ptable(46) % e_conv(0:3) = (/ 8, 18, 20, 0 /) 608 ptable(46) % eht_param(0:3) = (/ -7.32_dbl, -3.75_dbl, -12.02_dbl, z/) 609 610! Silver 611 ptable(47) % symbol = 'Ag' 612 ptable(47) % name = 'Silver' 613 ptable(47) % number = 47 614 ptable(47) % amass = 107.87000_dbl 615 ptable(47) % mass = 106.90509_dbl 616 ptable(47) % covalent_radius = 1.3400_dbl 617 ptable(47) % vdw_radius = z 618 ptable(47) % e_conv(0:3) = (/ 9, 18, 20, 0 /) 619 ptable(47) % eht_param(0:3) = (/ z, z, z, z/) 620 621! Cadmium 622 ptable(48) % symbol = 'Cd' 623 ptable(48) % name = 'Cadmium' 624 ptable(48) % number = 48 625 ptable(48) % amass = 112.40000_dbl 626 ptable(48) % mass = 113.90360_dbl 627 ptable(48) % covalent_radius = 1.4800_dbl 628 ptable(48) % vdw_radius = z 629 ptable(48) % e_conv(0:3) = (/ 10, 18, 20, 0 /) 630 ptable(48) % eht_param(0:3) = (/ z, z, z, z/) 631 632! Indium 633 ptable(49) % symbol = 'In' 634 ptable(49) % name = 'Indium' 635 ptable(49) % number = 49 636 ptable(49) % amass = 114.82000_dbl 637 ptable(49) % mass = 114.90410_dbl 638 ptable(49) % covalent_radius = 1.4400_dbl 639 ptable(49) % vdw_radius = z 640 ptable(49) % e_conv(0:3) = (/ 10, 19, 20, 0 /) 641 ptable(49) % eht_param(0:3) = (/ -12.60_dbl, -6.19_dbl, z, z/) 642 643! Tin 644 ptable(50) % symbol = 'Sn' 645 ptable(50) % name = 'Tin' 646 ptable(50) % number = 50 647 ptable(50) % amass = 118.69000_dbl 648 ptable(50) % mass = 120.00000_dbl 649 ptable(50) % covalent_radius = 1.4100_dbl 650 ptable(50) % vdw_radius = z 651 ptable(50) % e_conv(0:3) = (/ 10, 20, 20, 0 /) 652 ptable(50) % eht_param(0:3) = (/ -16.16_dbl, -8.32_dbl, z, z/) 653 654! Antimony 655 ptable(51) % symbol = 'Sb' 656 ptable(51) % name = 'Antimony' 657 ptable(51) % number = 51 658 ptable(51) % amass = 121.75000_dbl 659 ptable(51) % mass = 120.90380_dbl 660 ptable(51) % covalent_radius = 1.4000_dbl 661 ptable(51) % vdw_radius = 2.2_dbl 662 ptable(51) % e_conv(0:3) = (/ 10, 21, 20, 0 /) 663 ptable(51) % eht_param(0:3) = (/ -18.80_dbl, -11.70_dbl, z, z/) 664 665! Tellurium 666 ptable(52) % symbol = 'Te' 667 ptable(52) % name = 'Tellurium' 668 ptable(52) % number = 52 669 ptable(52) % amass = 127.60000_dbl 670 ptable(52) % mass = 129.90670_dbl 671 ptable(52) % covalent_radius = 1.3600_dbl 672 ptable(52) % vdw_radius = 2.20_dbl 673 ptable(52) % e_conv(0:3) = (/ 10, 22, 20, 0 /) 674 ptable(52) % eht_param(0:3) = (/ -20.80_dbl, -13.20_dbl, z, z/) 675 676! Iodine 677 ptable(53) % symbol = 'I ' 678 ptable(53) % name = 'Iodine' 679 ptable(53) % number = 53 680 ptable(53) % amass = 126.90440_dbl 681 ptable(53) % mass = 126.90440_dbl 682 ptable(53) % covalent_radius = 1.3300_dbl 683 ptable(53) % vdw_radius = 2.15_dbl 684 ptable(53) % e_conv(0:3) = (/ 10, 23, 20, 0 /) 685 ptable(53) % eht_param(0:3) = (/ -18.00_dbl, -12.70_dbl, z, z/) 686 687! Xenon 688 ptable(54) % symbol = 'Xe' 689 ptable(54) % name = 'Xenon' 690 ptable(54) % number = 54 691 ptable(54) % amass = 131.30000_dbl 692 ptable(54) % mass = 131.90420_dbl 693 ptable(54) % covalent_radius = 1.3100_dbl 694 ptable(54) % vdw_radius = z 695 ptable(54) % e_conv(0:3) = (/ 10, 24, 20, 0 /) 696 ptable(54) % eht_param(0:3) = (/ z, z, z, z/) 697 698! Cesium 699 ptable(55) % symbol = 'Cs' 700 ptable(55) % name = 'Cesium' 701 ptable(55) % number = 55 702 ptable(55) % amass = 132.90500_dbl 703 ptable(55) % mass = 132.90510_dbl 704 ptable(55) % covalent_radius = 2.3500_dbl 705 ptable(55) % vdw_radius = z 706 ptable(55) % e_conv(0:3) = (/ 11, 24, 20, 0 /) 707 ptable(55) % eht_param(0:3) = (/ -3.88_dbl, -2.49_dbl, z, z/) 708 709! Barium 710 ptable(56) % symbol = 'Ba' 711 ptable(56) % name = 'Barium' 712 ptable(56) % number = 56 713 ptable(56) % amass = 137.34000_dbl 714 ptable(56) % mass = 137.90500_dbl 715 ptable(56) % covalent_radius = 1.9800_dbl 716 ptable(56) % vdw_radius = z 717 ptable(56) % e_conv(0:3) = (/ 12, 24, 20, 0 /) 718 ptable(56) % eht_param(0:3) = (/ z, z, z, z/) 719 720! Lantanum 721 ptable(57) % symbol = 'La' 722 ptable(57) % name = 'Lantanum' 723 ptable(57) % number = 57 724 ptable(57) % amass = 138.91000_dbl 725 ptable(57) % mass = 138.90610_dbl 726 ptable(57) % covalent_radius = 1.6900_dbl 727 ptable(57) % vdw_radius = z 728 ptable(57) % e_conv(0:3) = (/ 12, 24, 21, 0 /) 729 ptable(57) % eht_param(0:3) = (/ -7.67_dbl, -5.01_dbl, -8.21_dbl, z/) 730 731! Cerium 732 ptable(58) % symbol = 'Ce' 733 ptable(58) % name = 'Cerium' 734 ptable(58) % number = 58 735 ptable(58) % amass = 140.12000_dbl 736 ptable(58) % mass = 139.90530_dbl 737 ptable(58) % covalent_radius = 1.6500_dbl 738 ptable(58) % vdw_radius = z 739 ptable(58) % e_conv(0:3) = (/ 12, 24, 20, 2 /) 740 ptable(58) % eht_param(0:3) = (/ z, z, z, z/) 741 742! Praseodymium 743 ptable(59) % symbol = 'Pr' 744 ptable(59) % name = 'Praseodymium' 745 ptable(59) % number = 59 746 ptable(59) % amass = 140.90700_dbl 747 ptable(59) % mass = 140.90740_dbl 748 ptable(59) % covalent_radius = 1.6500_dbl 749 ptable(59) % vdw_radius = z 750 ptable(59) % e_conv(0:3) = (/ 12, 24, 20, 3 /) 751 ptable(59) % eht_param(0:3) = (/ z, z, z, z/) 752 753! Neodymium 754 ptable(60) % symbol = 'Nd' 755 ptable(60) % name = 'Neodymium' 756 ptable(60) % number = 60 757 ptable(60) % amass = 144.24000_dbl 758 ptable(60) % mass = 141.90750_dbl 759 ptable(60) % covalent_radius = 1.6400_dbl 760 ptable(60) % vdw_radius = z 761 ptable(60) % e_conv(0:3) = (/ 12, 24, 20, 4 /) 762 ptable(60) % eht_param(0:3) = (/ z, z, z, z/) 763 764! Promethium 765 ptable(61) % symbol = 'Pm' 766 ptable(61) % name = 'Promethium' 767 ptable(61) % number = 61 768 ptable(61) % amass = 144.91300_dbl 769 ptable(61) % mass = 144.91300_dbl 770 ptable(61) % covalent_radius = 1.6300_dbl 771 ptable(61) % vdw_radius = z 772 ptable(61) % e_conv(0:3) = (/ 12, 24, 20, 5 /) 773 ptable(61) % eht_param(0:3) = (/ z, z, z, z/) 774 775! Samarium 776 ptable(62) % symbol = 'Sm' 777 ptable(62) % name = 'Samarium' 778 ptable(62) % number = 62 779 ptable(62) % amass = 150.35000_dbl 780 ptable(62) % mass = 151.91950_dbl 781 ptable(62) % covalent_radius = 1.6200_dbl 782 ptable(62) % vdw_radius = z 783 ptable(62) % e_conv(0:3) = (/ 12, 24, 20, 6 /) 784 ptable(62) % eht_param(0:3) = (/ -4.86_dbl, -4.86_dbl, -6.06_dbl, & 785 -11.28_dbl/) 786 787! Europium 788 ptable(63) % symbol = 'Eu' 789 ptable(63) % name = 'Europium' 790 ptable(63) % number = 63 791 ptable(63) % amass = 151.96000_dbl 792 ptable(63) % mass = 152.92090_dbl 793 ptable(63) % covalent_radius = 1.8500_dbl 794 ptable(63) % vdw_radius = z 795 ptable(63) % e_conv(0:3) = (/ 12, 24, 20, 7 /) 796 ptable(63) % eht_param(0:3) = (/ z, z, z, z/) 797 798! Gadolinium 799 ptable(64) % symbol = 'Gd' 800 ptable(64) % name = 'Gadolinium' 801 ptable(64) % number = 64 802 ptable(64) % amass = 157.25000_dbl 803 ptable(64) % mass = 157.92410_dbl 804 ptable(64) % covalent_radius = 1.6100_dbl 805 ptable(64) % vdw_radius = z 806 ptable(64) % e_conv(0:3) = (/ 12, 24, 21, 7 /) 807 ptable(64) % eht_param(0:3) = (/ z, z, z, z/) 808 809! Terbium 810 ptable(65) % symbol = 'Tb' 811 ptable(65) % name = 'Terbium' 812 ptable(65) % number = 65 813 ptable(65) % amass = 158.92400_dbl 814 ptable(65) % mass = 158.92500_dbl 815 ptable(65) % covalent_radius = 1.5900_dbl 816 ptable(65) % vdw_radius = z 817 ptable(65) % e_conv(0:3) = (/ 12, 24, 20, 9 /) 818 ptable(65) % eht_param(0:3) = (/ z, z, z, z/) 819 820! Dysprosium 821 ptable(66) % symbol = 'Dy' 822 ptable(66) % name = 'Dysprosium' 823 ptable(66) % number = 66 824 ptable(66) % amass = 162.50000_dbl 825 ptable(66) % mass = 163.92880_dbl 826 ptable(66) % covalent_radius = 1.5900_dbl 827 ptable(66) % vdw_radius = z 828 ptable(66) % e_conv(0:3) = (/ 12, 24, 20, 10 /) 829 ptable(66) % eht_param(0:3) = (/ z, z, z, z/) 830 831! Holmium 832 ptable(67) % symbol = 'Ho' 833 ptable(67) % name = 'Holmium' 834 ptable(67) % number = 67 835 ptable(67) % amass = 164.93000_dbl 836 ptable(67) % mass = 164.93000_dbl 837 ptable(67) % covalent_radius = 1.5800_dbl 838 ptable(67) % vdw_radius = z 839 ptable(67) % e_conv(0:3) = (/ 12, 24, 20, 11 /) 840 ptable(67) % eht_param(0:3) = (/ z, z, z, z/) 841 842! Erbium 843 ptable(68) % symbol = 'Er' 844 ptable(68) % name = 'Erbium' 845 ptable(68) % number = 68 846 ptable(68) % amass = 167.26000_dbl 847 ptable(68) % mass = 165.93040_dbl 848 ptable(68) % covalent_radius = 1.5700_dbl 849 ptable(68) % vdw_radius = z 850 ptable(68) % e_conv(0:3) = (/ 12, 24, 20, 12 /) 851 ptable(68) % eht_param(0:3) = (/ z, z, z, z/) 852 853! Thulium 854 ptable(69) % symbol = 'Tm' 855 ptable(69) % name = 'Thulium' 856 ptable(69) % number = 69 857 ptable(69) % amass = 168.93400_dbl 858 ptable(69) % mass = 168.93440_dbl 859 ptable(69) % covalent_radius = 1.5600_dbl 860 ptable(69) % vdw_radius = z 861 ptable(69) % e_conv(0:3) = (/ 12, 24, 20, 13 /) 862 ptable(69) % eht_param(0:3) = (/ z, z, z, z/) 863 864! Ytterbium 865 ptable(70) % symbol = 'Yb' 866 ptable(70) % name = 'Ytterbium' 867 ptable(70) % number = 70 868 ptable(70) % amass = 173.04000_dbl 869 ptable(70) % mass = 173.93900_dbl 870 ptable(70) % covalent_radius = 1.5600_dbl 871 ptable(70) % vdw_radius = z 872 ptable(70) % e_conv(0:3) = (/ 12, 24, 20, 14 /) 873 ptable(70) % eht_param(0:3) = (/ -5.35_dbl, -5.35_dbl, -5.21_dbl, & 874 -13.86_dbl/) 875 876! Lutetium 877 ptable(71) % symbol = 'Lu' 878 ptable(71) % name = 'Lutetium' 879 ptable(71) % number = 71 880 ptable(71) % amass = 174.97000_dbl 881 ptable(71) % mass = 174.94090_dbl 882 ptable(71) % covalent_radius = 1.5600_dbl 883 ptable(71) % vdw_radius = z 884 ptable(71) % e_conv(0:3) = (/ 12, 24, 21, 14 /) 885 ptable(71) % eht_param(0:3) = (/ -6.05_dbl, -6.05_dbl, -5.12_dbl, & 886 -22.40_dbl/) 887 888! Hafnium 889 ptable(72) % symbol = 'Hf' 890 ptable(72) % name = 'Hafnium' 891 ptable(72) % number = 72 892 ptable(72) % amass = 178.49000_dbl 893 ptable(72) % mass = 179.94680_dbl 894 ptable(72) % covalent_radius = 1.4400_dbl 895 ptable(72) % vdw_radius = z 896 ptable(72) % e_conv(0:3) = (/ 12, 24, 22, 14 /) 897 ptable(72) % eht_param(0:3) = (/ z, z, z, z/) 898 899! Tantalum 900 ptable(73) % symbol = 'Ta' 901 ptable(73) % name = 'Tantalum' 902 ptable(73) % number = 73 903 ptable(73) % amass = 180.94800_dbl 904 ptable(73) % mass = 180.94800_dbl 905 ptable(73) % covalent_radius = 1.3400_dbl 906 ptable(73) % vdw_radius = z 907 ptable(73) % e_conv(0:3) = (/ 12, 24, 23, 14 /) 908 ptable(73) % eht_param(0:3) = (/ -10.10_dbl, -6.86_dbl, -12.10_dbl, z/) 909 910! Tungsten 911 ptable(74) % symbol = 'W ' 912 ptable(74) % name = 'Tungsten' 913 ptable(74) % number = 74 914 ptable(74) % amass = 183.85000_dbl 915 ptable(74) % mass = 183.95100_dbl 916 ptable(74) % covalent_radius = 1.3000_dbl 917 ptable(74) % vdw_radius = z 918 ptable(74) % e_conv(0:3) = (/ 12, 24, 24, 14 /) 919 ptable(74) % eht_param(0:3) = (/ -8.26_dbl, -5.17_dbl, -10.37_dbl, z/) 920 921! Rhenium 922 ptable(75) % symbol = 'Re' 923 ptable(75) % name = 'Rhenium' 924 ptable(75) % number = 75 925 ptable(75) % amass = 186.20000_dbl 926 ptable(75) % mass = 186.95600_dbl 927 ptable(75) % covalent_radius = 1.2800_dbl 928 ptable(75) % vdw_radius = z 929 ptable(75) % e_conv(0:3) = (/ 12, 24, 25, 14 /) 930 ptable(75) % eht_param(0:3) = (/ -9.36_dbl, -5.96_dbl, -12.66_dbl, z/) 931 932! Osmium 933 ptable(76) % symbol = 'Os' 934 ptable(76) % name = 'Osmium' 935 ptable(76) % number = 76 936 ptable(76) % amass = 190.20000_dbl 937 ptable(76) % mass = 192.00000_dbl 938 ptable(76) % covalent_radius = 1.2600_dbl 939 ptable(76) % vdw_radius = z 940 ptable(76) % e_conv(0:3) = (/ 12, 24, 26, 14 /) 941 ptable(76) % eht_param(0:3) = (/ -8.17_dbl, -4.81_dbl, -11.84_dbl, z/) 942 943! Iridium 944 ptable(77) % symbol = 'Ir' 945 ptable(77) % name = 'Iridium' 946 ptable(77) % number = 77 947 ptable(77) % amass = 192.20000_dbl 948 ptable(77) % mass = 192.96330_dbl 949 ptable(77) % covalent_radius = 1.2700_dbl 950 ptable(77) % vdw_radius = z 951 ptable(77) % e_conv(0:3) = (/ 12, 24, 27, 14 /) 952 ptable(77) % eht_param(0:3) = (/ -11.36_dbl, -4.50_dbl, -12.17_dbl, z/) 953 954! Platinum 955 ptable(78) % symbol = 'Pt' 956 ptable(78) % name = 'Platinum' 957 ptable(78) % number = 78 958 ptable(78) % amass = 195.09000_dbl 959 ptable(78) % mass = 194.96480_dbl 960 ptable(78) % covalent_radius = 1.3000_dbl 961 ptable(78) % vdw_radius = z 962 ptable(78) % e_conv(0:3) = (/ 11, 24, 29, 14 /) 963 ptable(78) % eht_param(0:3) = (/ -9.077_dbl, -5.475_dbl, -12.59_dbl, & 964 z/) 965 966! Gold 967 ptable(79) % symbol = 'Au' 968 ptable(79) % name = 'Gold' 969 ptable(79) % number = 79 970 ptable(79) % amass = 196.96700_dbl 971 ptable(79) % mass = 196.96660_dbl 972 ptable(79) % covalent_radius = 1.3400_dbl 973 ptable(79) % vdw_radius = z 974 ptable(79) % e_conv(0:3) = (/ 11, 24, 30, 14 /) 975 ptable(79) % eht_param(0:3) = (/ -10.92_dbl, -5.55_dbl, -15.076_dbl, & 976 z/) 977 978! Mercury 979 ptable(80) % symbol = 'Hg' 980 ptable(80) % name = 'Mercury' 981 ptable(80) % number = 80 982 ptable(80) % amass = 200.59000_dbl 983 ptable(80) % mass = 201.97060_dbl 984 ptable(80) % covalent_radius = 1.4900_dbl 985 ptable(80) % vdw_radius = z 986 ptable(80) % e_conv(0:3) = (/ 12, 24, 30, 14 /) 987 ptable(80) % eht_param(0:3) = (/ -13.68_dbl, -8.47_dbl, -17.50_dbl, z/) 988 989! Thallium 990 ptable(81) % symbol = 'Tl' 991 ptable(81) % name = 'Thallium' 992 ptable(81) % number = 81 993 ptable(81) % amass = 204.37000_dbl 994 ptable(81) % mass = 204.97450_dbl 995 ptable(81) % covalent_radius = 1.4800_dbl 996 ptable(81) % vdw_radius = z 997 ptable(81) % e_conv(0:3) = (/ 12, 25, 30, 14 /) 998 ptable(81) % eht_param(0:3) = (/ -11.60_dbl, -5.80_dbl, z, z/) 999 1000! Lead 1001 ptable(82) % symbol = 'Pb' 1002 ptable(82) % name = 'Lead' 1003 ptable(82) % number = 82 1004 ptable(82) % amass = 207.19000_dbl 1005 ptable(82) % mass = 207.97660_dbl 1006 ptable(82) % covalent_radius = 1.4700_dbl 1007 ptable(82) % vdw_radius = z 1008 ptable(82) % e_conv(0:3) = (/ 12, 26, 30, 14 /) 1009 ptable(82) % eht_param(0:3) = (/ -15.70_dbl, -8.00_dbl, z, z/) 1010 1011! Bismuth 1012 ptable(83) % symbol = 'Bi' 1013 ptable(83) % name = 'Bismuth' 1014 ptable(83) % number = 83 1015 ptable(83) % amass = 208.98000_dbl 1016 ptable(83) % mass = 208.98040_dbl 1017 ptable(83) % covalent_radius = 1.4600_dbl 1018 ptable(83) % vdw_radius = z 1019 ptable(83) % e_conv(0:3) = (/ 12, 27, 30, 14 /) 1020 ptable(83) % eht_param(0:3) = (/ -15.19_dbl, -7.79_dbl, z, z/) 1021 1022! Polonium 1023 ptable(84) % symbol = 'Po' 1024 ptable(84) % name = 'Polonium' 1025 ptable(84) % number = 84 1026 ptable(84) % amass = 209.98290_dbl 1027 ptable(84) % mass = 209.98290_dbl 1028 ptable(84) % covalent_radius = 1.4600_dbl 1029 ptable(84) % vdw_radius = z 1030 ptable(84) % e_conv(0:3) = (/ 12, 28, 30, 14 /) 1031 ptable(84) % eht_param(0:3) = (/ z, z, z, z/) 1032 1033! Astatine 1034 ptable(85) % symbol = 'At' 1035 ptable(85) % name = 'Astatine' 1036 ptable(85) % number = 85 1037 ptable(85) % amass = 209.98700_dbl 1038 ptable(85) % mass = 209.98700_dbl 1039 ptable(85) % covalent_radius = 1.4500_dbl 1040 ptable(85) % vdw_radius = z 1041 ptable(85) % e_conv(0:3) = (/ 12, 29, 30, 14 /) 1042 ptable(85) % eht_param(0:3) = (/ z, z, z, z/) 1043 1044! Radon 1045 ptable(86) % symbol = 'Rn' 1046 ptable(86) % name = 'Radon' 1047 ptable(86) % number = 86 1048 ptable(86) % amass = 222.01750_dbl 1049 ptable(86) % mass = 222.01750_dbl 1050 ptable(86) % covalent_radius = z 1051 ptable(86) % vdw_radius = z 1052 ptable(86) % e_conv(0:3) = (/ 12, 30, 30, 14 /) 1053 ptable(86) % eht_param(0:3) = (/ z, z, z, z/) 1054 1055! Francium 1056 ptable(87) % symbol = 'Fr' 1057 ptable(87) % name = 'Francium' 1058 ptable(87) % number = 87 1059 ptable(87) % amass = 223.01980_dbl 1060 ptable(87) % mass = 223.01980_dbl 1061 ptable(87) % covalent_radius = z 1062 ptable(87) % vdw_radius = z 1063 ptable(87) % e_conv(0:3) = (/ 13, 30, 30, 14 /) 1064 ptable(87) % eht_param(0:3) = (/ z, z, z, z/) 1065 1066! Radium 1067 ptable(88) % symbol = 'Ra' 1068 ptable(88) % name = 'Radium' 1069 ptable(88) % number = 88 1070 ptable(88) % amass = 226.02540_dbl 1071 ptable(88) % mass = 226.02540_dbl 1072 ptable(88) % covalent_radius = z 1073 ptable(88) % vdw_radius = z 1074 ptable(88) % e_conv(0:3) = (/ 14, 30, 30, 14 /) 1075 ptable(88) % eht_param(0:3) = (/ z, z, z, z/) 1076 1077! Actinium 1078 ptable(89) % symbol = 'Ac' 1079 ptable(89) % name = 'Actinium' 1080 ptable(89) % number = 89 1081 ptable(89) % amass = 227.02780_dbl 1082 ptable(89) % mass = 227.02780_dbl 1083 ptable(89) % covalent_radius = z 1084 ptable(89) % vdw_radius = z 1085 ptable(89) % e_conv(0:3) = (/ 14, 30, 31, 14 /) 1086 ptable(89) % eht_param(0:3) = (/ z, z, z, z/) 1087 1088! Thorium 1089 ptable(90) % symbol = 'Th' 1090 ptable(90) % name = 'Thorium' 1091 ptable(90) % number = 90 1092 ptable(90) % amass = 232.03810_dbl 1093 ptable(90) % mass = 232.03810_dbl 1094 ptable(90) % covalent_radius = 1.6500_dbl 1095 ptable(90) % vdw_radius = z 1096 ptable(90) % e_conv(0:3) = (/ 14, 30, 32, 14 /) 1097 ptable(90) % eht_param(0:3) = (/ -5.39_dbl, -5.39_dbl, -10.11_dbl, & 1098 -9.64_dbl/) 1099 1100! Proctactinium 1101 ptable(91) % symbol = 'Pa' 1102 ptable(91) % name = 'Proctactinium' 1103 ptable(91) % number = 91 1104 ptable(91) % amass = 231.03590_dbl 1105 ptable(91) % mass = 231.03590_dbl 1106 ptable(91) % covalent_radius = z 1107 ptable(91) % vdw_radius = z 1108 ptable(91) % e_conv(0:3) = (/ 14, 30, 31, 16 /) 1109 ptable(91) % eht_param(0:3) = (/ z, z, z, z/) 1110 1111! Uranium 1112 ptable(92) % symbol = 'U ' 1113 ptable(92) % name = 'Uranium' 1114 ptable(92) % number = 92 1115 ptable(92) % amass = 238.05080_dbl 1116 ptable(92) % mass = 238.05080_dbl 1117 ptable(92) % covalent_radius = 1.4200_dbl 1118 ptable(92) % vdw_radius = z 1119 ptable(92) % e_conv(0:3) = (/ 14, 30, 31, 17 /) 1120 ptable(92) % eht_param(0:3) = (/ -5.50_dbl, -5.50_dbl, -9.19_dbl, & 1121 -10.62_dbl/) 1122 1123! Neptunium 1124 ptable(93) % symbol = 'Np' 1125 ptable(93) % name = 'Neptunium' 1126 ptable(93) % number = 93 1127 ptable(93) % amass = 237.04820_dbl 1128 ptable(93) % mass = 237.04820_dbl 1129 ptable(93) % covalent_radius = z 1130 ptable(93) % vdw_radius = z 1131 ptable(93) % e_conv(0:3) = (/ 14, 30, 31, 18 /) 1132 ptable(93) % eht_param(0:3) = (/ z, z, z, z/) 1133 1134! Plutonium 1135 ptable(94) % symbol = 'Pu' 1136 ptable(94) % name = 'Plutonium' 1137 ptable(94) % number = 94 1138 ptable(94) % amass = 244.0640_dbl 1139 ptable(94) % mass = 244.0640_dbl 1140 ptable(94) % covalent_radius = z 1141 ptable(94) % vdw_radius = z 1142 ptable(94) % e_conv(0:3) = (/ 14, 30, 30, 20 /) 1143 ptable(94) % eht_param(0:3) = (/ z, z, z, z/) 1144 1145! Americum 1146 ptable(95) % symbol = 'Am' 1147 ptable(95) % name = 'Americum' 1148 ptable(95) % number = 95 1149 ptable(95) % amass = 243.0614_dbl 1150 ptable(95) % mass = 243.0614_dbl 1151 ptable(95) % covalent_radius = z 1152 ptable(95) % vdw_radius = z 1153 ptable(95) % e_conv(0:3) = (/ 14, 30, 30, 21 /) 1154 ptable(95) % eht_param(0:3) = (/ z, z, z, z/) 1155 1156! Curium 1157 ptable(96) % symbol = 'Cm' 1158 ptable(96) % name = 'Curium' 1159 ptable(96) % number = 96 1160 ptable(96) % amass = 247.0700_dbl 1161 ptable(96) % mass = 247.0700_dbl 1162 ptable(96) % covalent_radius = z 1163 ptable(96) % vdw_radius = z 1164 ptable(96) % e_conv(0:3) = (/ 14, 30, 31, 21 /) 1165 ptable(96) % eht_param(0:3) = (/ z, z, z, z/) 1166 1167! Berkelium 1168 ptable(97) % symbol = 'Bk' 1169 ptable(97) % name = 'Berkelium' 1170 ptable(97) % number = 97 1171 ptable(97) % amass = 251.0800_dbl 1172 ptable(97) % mass = 251.0800_dbl 1173 ptable(97) % covalent_radius = z 1174 ptable(97) % vdw_radius = z 1175 ptable(97) % e_conv(0:3) = (/ 14, 30, 31, 22 /) 1176 ptable(97) % eht_param(0:3) = (/ z, z, z, z/) 1177 1178! Californium 1179 ptable(98) % symbol = 'Cf' 1180 ptable(98) % name = 'Californium' 1181 ptable(98) % number = 98 1182 ptable(98) % amass = 252.0820_dbl 1183 ptable(98) % mass = 252.0820_dbl 1184 ptable(98) % covalent_radius = z 1185 ptable(98) % vdw_radius = z 1186 ptable(98) % e_conv(0:3) = (/ 14, 30, 30, 24 /) 1187 ptable(98) % eht_param(0:3) = (/ z, z, z, z/) 1188 1189! Einsteinium 1190 ptable(99) % symbol = 'Es' 1191 ptable(99) % name = 'Einsteinium' 1192 ptable(99) % number = 99 1193 ptable(99) % amass = 252.0829_dbl 1194 ptable(99) % mass = 252.0829_dbl 1195 ptable(99) % covalent_radius = z 1196 ptable(99) % vdw_radius = z 1197 ptable(99) % e_conv(0:3) = (/ 14, 30, 30, 25 /) 1198 ptable(99) % eht_param(0:3) = (/ z, z, z, z/) 1199 1200! Fermium 1201 ptable(100) % symbol = 'Fm' 1202 ptable(100) % name = 'Fermium' 1203 ptable(100) % number = 100 1204 ptable(100) % amass = 257.0950_dbl 1205 ptable(100) % mass = 257.0950_dbl 1206 ptable(100) % covalent_radius = z 1207 ptable(100) % vdw_radius = z 1208 ptable(100) % e_conv(0:3) = (/ 14, 30, 30, 26 /) 1209 ptable(100) % eht_param(0:3) = (/ z, z, z, z/) 1210 1211! Mendelevium 1212 ptable(101) % symbol = 'Md' 1213 ptable(101) % name = 'Mendelevium' 1214 ptable(101) % number = 101 1215 ptable(101) % amass = 256.0000_dbl 1216 ptable(101) % mass = 256.0000_dbl 1217 ptable(101) % covalent_radius = z 1218 ptable(101) % vdw_radius = z 1219 ptable(101) % e_conv(0:3) = (/ 14, 30, 30, 27 /) 1220 ptable(101) % eht_param(0:3) = (/ z, z, z, z/) 1221 1222! Nobelium 1223 ptable(102) % symbol = 'No' 1224 ptable(102) % name = 'Nobelium' 1225 ptable(102) % number = 102 1226 ptable(102) % amass = 254.0000_dbl 1227 ptable(102) % mass = 254.0000_dbl 1228 ptable(102) % covalent_radius = z 1229 ptable(102) % vdw_radius = z 1230 ptable(102) % e_conv(0:3) = (/ 14, 30, 30, 28 /) 1231 ptable(102) % eht_param(0:3) = (/ z, z, z, z/) 1232 1233! Lawrencium 1234 ptable(103) % symbol = 'Lr' 1235 ptable(103) % name = 'Lawrencium' 1236 ptable(103) % number = 103 1237 ptable(103) % amass = 257.0000_dbl 1238 ptable(103) % mass = 257.0000_dbl 1239 ptable(103) % covalent_radius = z 1240 ptable(103) % vdw_radius = z 1241 ptable(103) % e_conv(0:3) = (/ 14, 30, 31, 28 /) 1242 ptable(103) % eht_param(0:3) = (/ z, z, z, z/) 1243 1244! Unnilquadium 1245 ptable(104) % symbol = 'Uq' 1246 ptable(104) % name = 'Unnilquadium' 1247 ptable(104) % number = 104 1248 ptable(104) % amass = 261.0000_dbl 1249 ptable(104) % mass = 261.0000_dbl 1250 ptable(104) % covalent_radius = z 1251 ptable(104) % vdw_radius = z 1252 ptable(104) % e_conv(0:3) = (/ 14, 30, 32, 28 /) 1253 ptable(104) % eht_param(0:3) = (/ z, z, z, z/) 1254 1255! Unnilpentium 1256 ptable(105) % symbol = 'Up' 1257 ptable(105) % name = 'Unnilpentium' 1258 ptable(105) % number = 105 1259 ptable(105) % amass = 262.0000_dbl 1260 ptable(105) % mass = 262.0000_dbl 1261 ptable(105) % covalent_radius = z 1262 ptable(105) % vdw_radius = z 1263 ptable(105) % e_conv(0:3) = (/ 14, 30, 33, 28 /) 1264 ptable(105) % eht_param(0:3) = (/ z, z, z, z/) 1265 1266! Unnilhexium 1267 ptable(106) % symbol = 'Uh' 1268 ptable(106) % name = 'Unnilhexium' 1269 ptable(106) % number = 106 1270 ptable(106) % amass = 263.0000_dbl 1271 ptable(106) % mass = 263.0000_dbl 1272 ptable(106) % covalent_radius = z 1273 ptable(106) % vdw_radius = z 1274 ptable(106) % e_conv(0:3) = (/ 14, 30, 34, 28 /) 1275 ptable(106) % eht_param(0:3) = (/ z, z, z, z/) 1276 1277END SUBROUTINE init_periodic_table 1278 1279!!***** 1280!****************************************************************************** 1281 1282END MODULE periodic_table 1283 1284!****************************************************************************** 1285