Time stamp: Thu Mar 11 08:55:57 2021 Cesium xenon heptafluoride (CsXeF7) (ICSD 404986)

1840 Cesium xenon heptafluoride (CsXeF7) (ICSD 404986)

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                      Unit Cell Parameters:       a      b      c   alpha   beta  gamma   Volume  Density       Heat of Formation (Kcal/mol)
                                     X-ray:     8.46   8.46   8.46  90.00  90.00  90.00    605.50  4.357           -4.9 calc'd using PM7
                                       PM7:    10.37  10.38   9.56  83.31  95.70  90.30   1016.41  2.596         -317.1 calc'd using PM7 (ref:     0.0)
                                  PM6_D3H4:    14.74   6.10  15.56  88.96 107.44  90.69   1334.18  1.977         -267.9 calc'd using PM6_D3H4

                                  X-Ray                                             PM7                                            PM6_D3H4
Calc'd on: Feb 25 2021 @ 13:44:31 Feb 23 2021 @ 09:31:13 ARC file Feb 24 2021 @ 08:01:50 
 For X-Ray structure, contact the ICSD: https://icsd.fiz-karlsruhe.de/search/index.xhtml/


  Optimized PM7 data set:
 MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
 Cesium xenon heptafluoride (CsXeF7) (ICSD 404986)

 Cs     0.79842454 +1   -0.0007407 +1    1.4221830 +1
 Cs    -3.87321225 +1   -2.4342826 +1    5.1767384 +1
 Cs     0.69799853 +1   -2.6638163 +1   -2.1664532 +1
 Cs    -2.75460303 +1    4.2709829 +1   -3.0915022 +1
 Xe     4.38672681 +1    2.4418343 +1    1.4339885 +1
 Xe    -5.04356377 +1    1.5734067 +1    0.2001731 +1
 Xe    -2.77955191 +1   -2.4268347 +1    0.9806658 +1
 Xe    -3.52385837 +1   -1.8227428 +1   -3.7848427 +1
  F     4.10909676 +1   -2.1578209 +1    3.2357881 +1
  F    -5.13694338 +1   -1.8673480 +1    3.1664687 +1
  F    -0.00555589 +1   -1.6604251 +1   -0.1232465 +1
  F    -0.55764949 +1    1.5175382 +1   -5.1857599 +1
  F     4.41247738 +1    0.6710201 +1    0.9062509 +1
  F    -2.17351483 +1    0.2939707 +1    3.5626471 +1
  F    -1.16907819 +1   -6.2036890 +1   -1.1516987 +1
  F    -5.01645610 +1    3.4145245 +1   -3.0990766 +1
  F     3.90481350 +1    1.7502346 +1   -2.9299080 +1
  F    -3.02685611 +1    1.3608482 +1    3.1939888 +1
  F    -2.43328905 +1   -5.5807518 +1   -1.2773201 +1
  F    -1.50591236 +1    0.5650924 +1   -1.9763144 +1
  F     4.36953370 +1    4.2131979 +1    1.9543194 +1
  F    -5.11086615 +1    7.4036893 +1   -3.7801893 +1
  F    -6.24243874 +1   -5.2891295 +1    4.3125768 +1
  F    -0.78532463 +1   -6.9709112 +1   -3.9119017 +1
  F     6.35380328 +1   -0.5997919 +1    2.8071205 +1
  F    -5.55495572 +1    0.6086466 +1    3.6385095 +1
  F    -3.87877843 +1   -2.4691183 +1   -0.5038532 +1
  F    -1.81635330 +1   -1.1545218 +1   -4.0242842 +1
  F     1.22730848 +1    2.3669914 +1    1.4146298 +1
  F    -6.49984032 +1    0.5326443 +1   -0.2569991 +1
  F    -1.68326370 +1   -2.3981845 +1    2.4711695 +1
  F    -5.21787787 +1    1.5856374 +1   -4.6011039 +1
  F     6.75618998 +1    2.1463215 +1   -1.0680173 +1
  F    -3.59714536 +1    2.6210841 +1    0.6695794 +1
  F    -4.32345770 +1   -5.6468106 +1    1.1151073 +1
  F    -5.23296415 +1   -2.4698217 +1   -3.5334252 +1
 Tv     8.02516882 +1   -6.5483518 +1    0.3811110 +1 
 Tv     3.89395326 +1    5.3237679 +1    8.0085107 +1 
 Tv     4.47408294 +1    6.6844500 +1   -5.1744198 +1 
 

  Optimized PM6_D3H4 data set:
 MERS=(1,1,1) CHARGE=0 EF OUTPUT THREADS=1 PM6-D3H4 GRADIENTS
 Cesium xenon heptafluoride (CsXeF7) (ICSD 404986) (PM6-D3H4)

 Cs     4.32398025 +1   -1.2283499 +1    1.6390115 +1
 Cs    -7.40976820 +1   -3.3088890 +1    5.8159895 +1
 Cs     0.95771625 +1   -1.7731998 +1   -0.9983089 +1
 Cs    -4.18340054 +1    7.3943664 +1   -5.6507710 +1
 Xe     6.99563487 +1   -0.6559641 +1    0.5539620 +1
 Xe    -6.82382167 +1    6.7706145 +1   -4.5095794 +1
 Xe    -8.19563570 +1   -4.9546885 +1    3.3802714 +1
 Xe     0.36937545 +1   -3.4480753 +1   -3.4963450 +1
  F     5.09477141 +1   -3.7191925 +1    3.1370278 +1
  F    -9.08907501 +1   -1.3179688 +1    4.3143771 +1
  F    -0.69642555 +1    0.4599281 +1   -2.1197277 +1
  F    -0.10941669 +1    5.0038364 +1   -5.9281682 +1
  F     1.03284753 +1    5.1509749 +1   -2.7748763 +1
  F    -1.77114918 +1   -2.2850910 +1    0.0911381 +1
  F     1.43285568 +1   -8.7138320 +1    4.3057220 +1
  F    -4.38071699 +1    1.7076535 +1   -3.1233871 +1
  F     4.44238598 +1    1.9464219 +1   -2.2402129 +1
  F    -6.19457057 +1    2.2957279 +1    2.2925803 +1
  F    -5.68058977 +1   -6.4934950 +1    0.0899436 +1
  F    -3.26952499 +1    2.3048722 +1    0.0442152 +1
  F    10.70458042 +1    0.0387711 +1   -1.5693474 +1
  F    -6.95447864 +1    8.2201194 +1   -5.7788276 +1
  F    -7.58551696 +1   -5.4748857 +1    8.1030131 +1
  F     0.45318463 +1   -4.5713864 +1   -1.9492200 +1
  F     8.37188331 +1   -4.3061541 +1    2.1334556 +1
  F    -6.84737639 +1    6.0599266 +1   -0.2328444 +1
  F    -6.73490868 +1   -4.5698387 +1   -0.2596275 +1
  F     0.61497721 +1    0.7286730 +1   -2.6260704 +1
  F     7.35563954 +1   -3.1333937 +1    5.4750051 +1
  F    -8.82352611 +1   -0.4187215 +1    1.0546165 +1
  F    -0.99909226 +1   -3.3687912 +1    0.6231330 +1
  F     0.41749767 +1    2.6398307 +1   -6.7581108 +1
  F     2.30522532 +1    7.1103781 +1   -5.0303948 +1
  F    -2.74595707 +1    1.7961072 +1    1.2683818 +1
  F    -2.38826774 +1   -9.1310557 +1    5.1949770 +1
  F    -7.32951353 +1    0.3097679 +1   -2.2819961 +1
 Tv    10.54758508 +1   -9.6303193 +1    3.6607180 +1 
 Tv     1.25930009 +1    3.3635011 +1    4.9256289 +1 
 Tv     6.58123639 +1   10.9891181 +1   -8.8374773 +1