Time stamp: Sun Jul 12 08:52:02 2020 Potassium perbromate KBrO4) (ICSD 15222)

1185 Potassium perbromate KBrO4) (ICSD 15222)

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                      Unit Cell Parameters:       a      b      c   alpha   beta  gamma   Volume  Density       Heat of Formation (Kcal/mol)
                                     X-ray:     7.49   2.96   8.93  90.00  90.00  90.00    197.96  3.070          -61.0 calc'd using PM7
                                       PM7:     7.35   3.61   7.71  89.90  90.18 106.01    196.49  3.093         -106.7 calc'd using PM7 (ref:     0.0)
                                  PM6_D3H4:     7.04   3.50   7.00  89.56  89.99  89.93    172.56  3.522          -41.3 calc'd using PM6_D3H4
                                  X-Ray                                             PM7                                            PM6_D3H4
Calc'd on: Feb 29 2020 @ 05:26:40 Mar 07 2020 @ 23:56:52 ARC file May 24 2020 @ 21:23:33
 For X-Ray structure, contact the ICSD: https://icsd.fiz-karlsruhe.de/search/index.xhtml/

  Optimized PM7 data set:
 MERS=(1,2,1) GNORM=4
 Potassium perbromate KBrO4) (ICSD 15222)
 h=-68.8 hr=crc
  K     0.45372501 +1   -0.2772963 +1   -0.0007831 +1
  K    -3.22062023 +1    0.9464363 +1    0.2690375 +1
  K    -4.02591348 +1   -2.7470052 +1    1.2659745 +1
  K    -0.35523187 +1   -3.9800118 +1    0.9847990 +1
 Br    -2.16687314 +1   -2.3289587 +1   -2.2449496 +1
 Br    -6.58227033 +1   -1.0671119 +1   -1.3119654 +1
 Br    -1.41215404 +1   -0.6859800 +1    3.5043358 +1
 Br     3.00326520 +1   -1.9549280 +1    2.5829927 +1
  O    -1.04033798 +1   -3.2600778 +1   -3.3577392 +1
  O    -5.39173391 +1   -0.9052530 +1   -0.2503019 +1
  O    -2.52737451 +1    0.2462017 +1    4.6161652 +1
  O     1.79225490 +1   -2.1195173 +1    1.5457243 +1
  O    -3.54317663 +1   -3.1704556 +1   -2.9189619 +1
  O    -7.71203277 +1   -0.1391695 +1   -0.1997949 +1
  O    -0.02905770 +1    0.1541586 +1    4.1722489 +1
  O     4.12311665 +1   -2.8741689 +1    1.4664073 +1
  O    -2.68358214 +1   -1.6511789 +1   -0.8861295 +1
  O    -6.26449257 +1    0.1424493 +1   -2.3282330 +1
  O    -1.42935462 +1   -1.9642495 +1    4.4859197 +1
  O     3.44374781 +1   -0.3385153 +1    1.7597360 +1
  O    -0.91847868 +1   -1.3629028 +1    2.1372622 +1
  O     2.70926619 +1   -3.1644455 +1    3.6074165 +1
  O    -2.14082837 +1   -1.0510396 +1   -3.2272040 +1
  O    -7.02535846 +1   -2.6859651 +1   -0.4884071 +1
 Tv     2.31069610 +1    4.1607478 +1    5.5987749 +1 
 Tv     0.06435154 +1    4.2704535 +1   -5.8108343 +1 
 Tv     7.27664646 +1   -2.0958752 +1   -1.4769956 +1 
 

  Optimized PM6_D3H4 data set:
 MERS=(1,2,1) GNORM=4 PM6-D3H4 THREADS=1
 Potassium perbromate KBrO4) (ICSD 15222) (PM6-D3H4)
 h=-68.8 hr=crc
  K     0.34504349 +1    0.9046983 +1   -0.1235534 +1
  K    -3.06113694 +1    1.4735694 +1    0.4420450 +1
  K    -4.07230631 +1   -3.9228362 +1    1.4335741 +1
  K    -0.66779960 +1   -4.4858130 +1    0.8554127 +1
 Br    -2.41389009 +1   -1.7565947 +1   -1.6029073 +1
 Br    -5.72327511 +1   -0.9952212 +1   -0.7789462 +1
 Br    -1.30654494 +1   -1.2669968 +1    2.9149839 +1
 Br     1.99881105 +1   -2.0504694 +1    2.0949764 +1
  O    -0.83091230 +1   -2.3615857 +1   -2.1531554 +1
  O    -3.97282334 +1   -1.1587507 +1   -0.9928062 +1
  O    -2.89918285 +1   -0.6870161 +1    3.4953124 +1
  O     0.23941146 +1   -1.8635146 +1    2.2848052 +1
  O    -3.08584160 +1   -2.2657697 +1   -2.8800729 +1
  O    -5.56826479 +1   -0.1433866 +1    0.4632854 +1
  O    -0.63435159 +1   -0.7918157 +1    4.2050432 +1
  O     1.84079245 +1   -2.8116006 +1    0.7936578 +1
  O    -2.37024449 +1   -2.7808022 +1   -0.4552283 +1
  O    -5.83692544 +1   -0.3960087 +1   -2.1887731 +1
  O    -1.92281693 +1   -2.6425105 +1    2.6777821 +1
  O     2.11411302 +1   -0.5147457 +1    2.1103176 +1
  O    -1.35070669 +1   -0.1868910 +1    1.8181003 +1
  O     2.06232210 +1   -2.7693899 +1    3.4500490 +1
  O    -1.81572693 +1   -0.3646894 +1   -1.4121035 +1
  O    -5.83024145 +1   -2.5324322 +1   -0.7013147 +1
 Tv     1.99859446 +1    6.0324736 +1    3.0286482 +1 
 Tv    -0.61686248 +1    3.2987940 +1   -6.1436491 +1 
 Tv     6.68184027 +1   -1.4536941 +1   -1.5122481 +1