1191 Krypton (Kr) (ICSD 9785)

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                      Unit Cell Parameters:       a      b      c   alpha   beta  gamma   Volume  Density       Heat of Formation (Kcal/mol)
                                     X-ray:     6.53   4.00   4.00 120.00  90.00  90.00     90.48  3.076            4.1 calc'd using PM7
                                       PM7:     6.55   4.02   4.02 119.73  90.01  90.01     91.83  3.031           -0.9 calc'd using PM7 (ref:     0.0)
                                       PM6:     7.84   4.85   4.97 110.42  90.62  90.51    177.16  1.571            0.0 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=(2,3,3) GNORM=1
 Krypton (Kr) (ICSD 9785)
 H=0 hr=element
 Kr     0.00074969 +1   0.00081573 +1   0.00288838 +1
 Kr    -3.33384227 +1  -0.94259827 +1   2.00192308 +1
 Kr     5.33284752 +1   3.77226826 +1   0.00289614 +1
 Kr     1.99822346 +1   2.82882548 +1   2.00195107 +1
 Kr    -2.00141072 +1   2.82788893 +1  -1.99971996 +1
 Kr    -5.33339496 +1   1.88464231 +1   0.00045106 +1
 Kr     3.33064683 +1   6.59937346 +1  -1.99821893 +1
 Kr    -0.00139499 +1   5.65602410 +1   0.00046407 +1
 Kr    -4.00243625 +1   5.65831324 +1  -3.99972271 +1
 Kr    -7.33562595 +1   4.71329892 +1  -1.99893057 +1
 Kr     1.32972198 +1   9.42967846 +1  -3.99981162 +1
 Kr    -2.00205675 +1   8.48478618 +1  -1.99895598 +1
 Kr     2.00136263 +1  -2.82782917 +1  -1.99976128 +1
 Kr    -1.33137496 +1  -3.77284748 +1   0.00081730 +1
 Kr     7.33346316 +1   0.94361535 +1  -1.99974913 +1
 Kr     4.00067568 +1  -0.00137887 +1   0.00080790 +1
 Kr    -0.00078576 +1   0.00073857 +1  -3.99919495 +1
 Kr    -3.33249136 +1  -0.94412720 +1  -1.99925507 +1
 Kr     5.33127075 +1   3.77222002 +1  -3.99916076 +1
 Kr     1.99957913 +1   2.82735782 +1  -1.99929293 +1
 Kr    -2.00178993 +1   2.82816010 +1  -6.00066854 +1
 Kr    -5.33339802 +1   1.88594648 +1  -4.00162857 +1
 Kr     3.33177407 +1   6.59962869 +1  -6.00056363 +1
 Kr    -0.00118218 +1   5.65741756 +1  -4.00175611 +1
 Kr     4.00075962 +1  -5.65668839 +1  -3.99936219 +1
 Kr     0.66761298 +1  -6.60148128 +1  -1.99888476 +1
 Kr     9.33280353 +1  -1.88520968 +1  -3.99927223 +1
 Kr     5.99972306 +1  -2.83002509 +1  -1.99882411 +1
 Kr     2.00161072 +1  -2.82961099 +1  -6.00191792 +1
 Kr    -1.33319200 +1  -3.77114991 +1  -4.00036254 +1
 Kr     7.33368077 +1   0.94189421 +1  -6.00183848 +1
 Kr     3.99887338 +1   0.00033587 +1  -4.00038867 +1
 Kr     0.00067399 +1  -0.00071883 +1  -8.00172418 +1
 Kr    -3.33400921 +1  -0.94262459 +1  -6.00270048 +1
 Kr     5.33263785 +1   3.77072910 +1  -8.00175209 +1
 Kr     1.99798151 +1   2.82885876 +1  -6.00275113 +1
 Tv    10.69521234 +1   7.56497661 +1   0.00033196 +1 
 Tv    -6.02030768 +1   8.50957922 +1  -6.05124694 +1 
 Tv     6.01904764 +1  -8.51265838 +1  -6.05242938 +1 
 

  Optimized PM6 data set:
PM6 MERS=(2,3,3) GNORM=4
 Krypton (Kr) (ICSD 9785)

 Kr    -0.17761530 +1  -0.07954150 +1   0.78951838 +1
 Kr    -3.83927217 +1  -1.19854430 +1   3.19510343 +1
 Kr     6.03400488 +1   4.30544275 +1   0.91027174 +1
 Kr     2.13470964 +1   3.02653105 +1   3.30610366 +1
 Kr    -2.48569353 +1   3.12143255 +1  -1.67594396 +1
 Kr    -6.15446221 +1   1.94888691 +1   0.74147594 +1
 Kr     3.75878602 +1   7.53072024 +1  -1.56304314 +1
 Kr    -0.09819132 +1   6.23477576 +1   0.80391358 +1
 Kr    -4.72698687 +1   6.33072252 +1  -4.37090342 +1
 Kr    -8.37152833 +1   5.12931157 +1  -1.81686415 +1
 Kr     1.42215762 +1  10.63897672 +1  -4.19697930 +1
 Kr    -2.37903500 +1   9.38789811 +1  -1.73928618 +1
 Kr     2.04953160 +1  -3.31237702 +1  -1.65461041 +1
 Kr    -1.68635435 +1  -4.60495905 +1   0.76266532 +1
 Kr     8.30273894 +1   1.07298059 +1  -1.56721392 +1
 Kr     4.51859492 +1  -0.26532743 +1   0.89995034 +1
 Kr    -0.26337264 +1  -0.14278956 +1  -4.20327575 +1
 Kr    -4.05341308 +1  -1.46672506 +1  -1.86190316 +1
 Kr     6.05151292 +1   4.29491033 +1  -4.13831582 +1
 Kr     2.26188624 +1   2.97095863 +1  -1.79723855 +1
 Kr    -2.51981836 +1   3.09387868 +1  -6.90000183 +1
 Kr    -6.30413379 +1   1.75471581 +1  -4.43280427 +1
 Kr     3.68525990 +1   7.43329729 +1  -6.76282081 +1
 Kr    -0.05073737 +1   6.14110753 +1  -4.34613448 +1
 Kr     4.37726233 +1  -6.55960397 +1  -4.26025603 +1
 Kr     0.57650364 +1  -7.81086401 +1  -1.80290334 +1
 Kr    10.37046642 +1  -2.30117846 +1  -4.18301256 +1
 Kr     6.72545951 +1  -3.50214183 +1  -1.62910150 +1
 Kr     2.09723717 +1  -3.40594718 +1  -6.80299936 +1
 Kr    -1.76005503 +1  -4.70240849 +1  -4.43688097 +1
 Kr     8.15289818 +1   0.87916419 +1  -6.74146191 +1
 Kr     4.48521142 +1  -0.29326049 +1  -4.32479412 +1
 Kr    -0.13556326 +1  -0.19827266 +1  -9.30526551 +1
 Kr    -4.03512417 +1  -1.47729602 +1  -6.91055634 +1
 Kr     5.83822425 +1   4.02685350 +1  -9.19512155 +1
 Kr     2.17719816 +1   2.90720013 +1  -6.78928059 +1
 Tv    12.81399711 +1   9.03899947 +1   0.13974075 +1 
 Tv    -6.91586983 +1   9.70984074 +1  -8.32620660 +1 
 Tv     7.00733294 +1 -10.08244453 +1  -8.48431268 +1