Time stamp: Thu Mar 11 08:55:57 2021 Molybdenum(vi) hexafluoride (MoF6) (ICSD 36219)

1395 Molybdenum(vi) hexafluoride (MoF6) (ICSD 36219)

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                      Unit Cell Parameters:       a      b      c   alpha   beta  gamma   Volume  Density       Heat of Formation (Kcal/mol)
                                     X-ray:     8.53   9.39   4.95  90.00  90.00  90.00    396.59  3.516         -340.5 calc'd using PM7
                                       PM7:     8.03   8.16   4.42  93.73  88.35  88.11    288.54  4.833         -381.5 calc'd using PM7 (ref:     0.0)
                                  X-Ray                                             PM7                          
Feb 25 2021 @ 22:19:33
Calc'd on: Feb 26 2021 @ 06:15:25 Feb 24 2021 @ 08:47:58 ARC file
 For X-Ray structure, contact the ICSD: https://icsd.fiz-karlsruhe.de/search/index.xhtml/

  Optimized PM7 data set:
 MERS=(1,1,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
 Molybdenum(vi) hexafluoride (MoF6) (ICSD 36219)
 h=-372.3 hr=crc
 Mo    -0.14219873 +1    0.3757412 +1    0.0402526 +1
 Mo    -3.83526789 +1   -1.0355273 +1   -1.4138602 +1
 Mo    -0.95787326 +1   -5.8042654 +1    1.2347424 +1
 Mo     0.36717662 +1   -1.8281229 +1    4.7763838 +1
  F    -0.10580048 +1   -1.2018054 +1   -0.9093494 +1
  F    -5.14585451 +1   -0.3499418 +1    0.0317861 +1
  F    -0.71255741 +1   -5.5312675 +1    3.2342464 +1
  F     2.14912889 +1   -2.7204145 +1    4.3537541 +1
  F    -2.40945386 +1   -2.1903212 +1   -1.6068992 +1
  F     0.97263920 +1    1.2891407 +1    1.7590837 +1
  F    -0.45536708 +1   -0.3258307 +1    5.4174400 +1
  F    -0.85944679 +1   -4.6153092 +1   -0.1968904 +1
  F    -0.61683622 +1   -0.6375177 +1    1.4811406 +1
  F    -5.31794994 +1    0.0502635 +1   -2.3437778 +1
  F     0.70111438 +1   -6.8322485 +1    1.7707316 +1
  F     1.10266576 +1   -0.6337260 +1    3.6156595 +1
  F     0.42678936 +1   -4.5641634 +1    1.6276257 +1
  F     1.65692648 +1   -0.7328719 +1    5.9446156 +1
  F    -2.05539851 +1   -0.2928254 +1   -0.3187290 +1
  F    -3.98733859 +1   -1.7612976 +1   -3.1431353 +1
  F     1.45814923 +1   -0.4275555 +1    0.4829219 +1
  F    -3.66348184 +1    0.9207706 +1   -1.2204099 +1
  F    -2.47492135 +1   -6.4579180 +1    2.3862961 +1
  F    -1.05412347 +1   -1.7558906 +1    3.6535000 +1
  F    -2.10915894 +1   -4.4383035 +1    1.6563252 +1
  F     0.00053223 +1   -3.8376585 +1    4.8343026 +1
  F     1.35194879 +1    1.1018417 +1   -1.3841106 +1
  F    -3.91138380 +1   -2.1557353 +1    0.0351682 +1
 Mo     2.50909329 +1   -1.6497095 +1   -3.4276133 +1
 Mo    -1.30884448 +1   -3.6066415 +1   -4.6008206 +1
 Mo     0.84565020 +1   -7.6150943 +1   -1.9927837 +1
 Mo     2.48774677 +1   -3.8809847 +1    2.5883353 +1
  F     3.34570533 +1   -3.0594586 +1   -4.6832498 +1
  F    -2.80341365 +1   -2.3868339 +1   -5.0384529 +1
  F    -0.19118065 +1   -6.6670082 +1   -0.4094078 +1
  F     4.13575021 +1   -4.1063562 +1    1.7895323 +1
  F     0.54261206 +1   -3.5935616 +1   -4.4983017 +1
  F     2.33339890 +1   -1.0871148 +1   -1.6637752 +1
  F     0.76091740 +1   -2.8285007 +1    2.9453311 +1
  F     1.58525606 +1   -7.0737506 +1   -3.5817930 +1
  F     1.22166028 +1   -2.7485993 +1   -2.7419240 +1
  F    -2.33360153 +1   -4.1805541 +1   -6.2597838 +1
  F     2.60807725 +1   -8.2123139 +1   -1.9177143 +1
  F     2.73942796 +1   -2.0999674 +1    2.1629353 +1
  F     1.64650084 +1   -6.0601898 +1   -1.4225008 +1
  F     4.10783200 +1   -2.9543586 +1    3.6078154 +1
  F     1.53741751 +1   -1.7274688 +1   -5.1535243 +1
  F    -2.09988746 +1   -5.1995029 +1   -4.2010859 +1
  F     3.47428743 +1   -2.9641943 +1   -2.5462325 +1
  F    -1.10977255 +1   -1.7185723 +1   -3.9429412 +1
  F    -0.59634945 +1   -8.7403569 +1   -1.0368989 +1
  F     2.11100726 +1   -3.7156860 +1    0.7894420 +1
  F    -0.33153922 +1   -6.3648772 +1   -2.6758106 +1
  F     2.51627725 +1   -5.7643169 +1    1.7983773 +1
  F     3.67691642 +1   -0.7853711 +1   -4.9050774 +1
  F    -1.15842950 +1   -3.7264593 +1   -2.8017930 +1
 Tv     0.00378326 +1    6.1792055 +1   -5.1319976 +1 
 Tv     6.56327326 +1    3.2990655 +1    3.5565943 +1 
 Tv     4.76135749 +1   -4.5545144 +1   -5.8789766 +1