1119 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           24.4 calc'd using PM7
                                       PM7:     7.39   2.97   8.86  90.13  91.42  89.98    194.63  3.123          -60.4 calc'd using PM7 (ref:   -68.8)
                                       PM6:     7.38   3.27   8.24  89.49  89.60  89.86    198.74  3.058          -18.7 calc'd using PM6
                                  X-Ray                                             PM7                                            PM6
 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     0.00688957 +1  -0.01202715 +1  -0.00790131 +1
  K    -3.90380104 +1   1.80082253 +1   1.65791637 +1
  K    -3.73620638 +1  -3.04567245 +1   1.21859717 +1
  K     0.17572735 +1  -4.83756992 +1  -0.44925623 +1
 Br    -1.90461991 +1  -2.30570290 +1  -2.11834551 +1
 Br    -5.94720970 +1  -0.73814086 +1  -0.68014117 +1
 Br    -1.82432899 +1  -0.75242301 +1   3.32949684 +1
 Br     2.21882912 +1  -2.31933456 +1   1.89074333 +1
  O    -1.01669201 +1  -3.28438191 +1  -3.01210671 +1
  O    -4.47189092 +1  -0.28126032 +1  -0.27222064 +1
  O    -2.71138789 +1   0.21981448 +1   4.23157717 +1
  O     0.74368040 +1  -2.77705341 +1   1.48233068 +1
  O    -3.47654172 +1  -2.57091246 +1  -2.36409980 +1
  O    -7.03863094 +1   0.13781435 +1   0.12837531 +1
  O    -0.25243455 +1  -0.48786328 +1   3.57573556 +1
  O     3.30818581 +1  -3.19831668 +1   1.08284716 +1
  O    -1.60967440 +1  -2.61071136 +1  -0.58037068 +1
  O    -6.13794491 +1  -0.46187815 +1  -2.23655721 +1
  O    -2.12569779 +1  -2.26365275 +1   3.73315341 +1
  O     2.39359661 +1  -0.79633633 +1   1.45605530 +1
  O    -2.12188711 +1  -0.44720621 +1   1.79216928 +1
  O     2.40792304 +1  -2.59674121 +1   3.44703112 +1
  O    -1.60155405 +1  -0.79588771 +1  -2.52436854 +1
  O    -6.12098456 +1  -2.26211577 +1  -0.24600223 +1
 Tv     2.05665986 +1   5.24184771 +1   4.78755347 +1 
 Tv    -0.03437141 +1   4.01702949 +1  -4.38085588 +1 
 Tv     8.44924399 +1  -1.95331731 +1  -1.83076550 +1 
 

  Optimized PM6 data set:
 PM6 MERS=(1,2,1) GNORM=4
 Potassium perbromate KBrO4) (ICSD 15222)
 h=-68.8 hr=crc
  K     0.04436928 +1   0.26586174 +1  -0.10195220 +1
  K    -3.58901628 +1   1.90871904 +1   1.41919324 +1
  K    -3.77247974 +1  -3.33678827 +1   1.32076107 +1
  K    -0.14124963 +1  -4.96066762 +1  -0.19574197 +1
 Br    -1.95094990 +1  -2.23796978 +1  -2.13059092 +1
 Br    -5.90655285 +1  -0.70687402 +1  -0.68549666 +1
 Br    -1.77801232 +1  -0.82631325 +1   3.34995763 +1
 Br     2.17718707 +1  -2.35038382 +1   1.89993304 +1
  O    -0.96175159 +1  -3.16426873 +1  -2.88145296 +1
  O    -4.60683408 +1  -0.06146012 +1  -0.19277848 +1
  O    -2.77280103 +1   0.06892138 +1   4.13141158 +1
  O     0.87088191 +1  -2.97867352 +1   1.40294041 +1
  O    -3.39760120 +1  -2.63542032 +1  -2.52899718 +1
  O    -7.08522163 +1  -0.01987502 +1   0.02783105 +1
  O    -0.33407882 +1  -0.42247443 +1   3.75502030 +1
  O     3.35063311 +1  -3.05455160 +1   1.19068520 +1
  O    -1.83188691 +1  -2.49604843 +1  -0.62283926 +1
  O    -5.98670786 +1  -0.49219726 +1  -2.20171816 +1
  O    -1.96281500 +1  -2.29912384 +1   3.70969949 +1
  O     2.14074450 +1  -0.85777338 +1   1.53380386 +1
  O    -1.90504496 +1  -0.52455344 +1   1.85132970 +1
  O     2.24658331 +1  -2.56110964 +1   3.41616826 +1
  O    -1.74624468 +1  -0.77900767 +1  -2.53517801 +1
  O    -5.84736416 +1  -2.20040665 +1  -0.32400411 +1
 Tv     2.30926400 +1   5.56206354 +1   4.27103234 +1 
 Tv    -0.12918098 +1   4.02322751 +1  -5.14186932 +1 
 Tv     7.84524497 +1  -1.84737295 +1  -1.73657154 +1