Time stamp: Thu Mar 11 08:55:57 2021 Tin(iv) tetrafluoride (SnF4) (ICSD 78894)

1594 Tin(iv) tetrafluoride (SnF4) (ICSD 78894)

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                      Unit Cell Parameters:       a      b      c   alpha   beta  gamma   Volume  Density       Heat of Formation (Kcal/mol)
                                     X-ray:     7.94   4.05   4.05  90.00  90.00  90.00    130.18  4.967         -240.8 calc'd using PM7
                                       PM7:     6.48   4.01   3.51  89.16  89.67  84.39     90.97  7.108         -283.9 calc'd using PM7 (ref:     0.0)
                                  PM6_D3H4:     8.06   4.28   4.26  90.25  89.97  90.00    146.88  4.402         -280.6 calc'd using PM6_D3H4

                                  X-Ray                                             PM7                                            PM6_D3H4
Calc'd on: Feb 26 2021 @ 03:49:59 Feb 25 2021 @ 03:19:28 ARC file Feb 27 2021 @ 14:04:09 
 For X-Ray structure, contact the ICSD: https://icsd.fiz-karlsruhe.de/search/index.xhtml/


  Optimized PM7 data set:
 MERS=(1,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
 Tin(iv) tetrafluoride (SnF4) (ICSD 78894)
  H=-280 hr=guess
 Sn    -0.53973976 +1   -0.2333277 +1   -0.2631934 +1
 Sn    -4.28899893 +1    0.1821974 +1   -0.2592648 +1
  F     0.72908734 +1    1.4126413 +1   -0.0095820 +1
  F     0.23787697 +1    0.5449074 +1   -2.0487164 +1
  F    -5.49756475 +1   -1.5138877 +1   -0.5281783 +1
  F    -5.13133493 +1   -0.5851923 +1    1.4898871 +1
  F     1.24569088 +1   -0.8362371 +1    0.8011654 +1
  F    -2.26264918 +1    0.3691602 +1   -1.2653672 +1
  F    -2.57558236 +1   -0.4347431 +1    0.7601358 +1
  F    -6.05934442 +1    0.8028987 +1   -1.3201672 +1
 Sn     1.12572167 +1    3.4284028 +1   -0.2871733 +1
 Sn    -2.62492639 +1    3.8431907 +1   -0.2837048 +1
  F     2.34395329 +1    5.1193116 +1   -0.0302713 +1
  F     1.95301840 +1    4.1995556 +1   -2.0440432 +1
  F    -3.88844685 +1    2.1952767 +1   -0.5506676 +1
  F    -3.41463744 +1    3.0706303 +1    1.4944850 +1
  F     2.89081540 +1    2.7987341 +1    0.7760548 +1
  F    -0.58302624 +1    4.0504773 +1   -1.3078649 +1
  F    -0.89756455 +1    3.2510006 +1    0.7192831 +1
  F    -4.41518832 +1    4.4369410 +1   -1.3442038 +1
 Sn     1.06795886 +1   -0.8907305 +1   -3.3148855 +1
 Sn    -2.68301946 +1   -0.4751333 +1   -3.3119761 +1
  F     2.33217144 +1    0.7573319 +1   -3.0480837 +1
  F     1.86421579 +1   -0.1208560 +1   -5.0904952 +1
  F    -3.90194330 +1   -2.1659358 +1   -3.5620398 +1
  F    -3.49312498 +1   -1.2497248 +1   -1.5468312 +1
  F     2.85769588 +1   -1.4841914 +1   -2.2554881 +1
  F    -0.66088752 +1   -0.3024779 +1   -4.3207914 +1
  F    -0.97467731 +1   -1.0994230 +1   -2.2926957 +1
  F    -4.44841269 +1    0.1528676 +1   -4.3758060 +1
 Sn     2.73315206 +1    2.7698548 +1   -3.3417723 +1
 Sn    -1.01633186 +1    3.1855294 +1   -3.3392662 +1
  F     3.94579397 +1    4.4650316 +1   -3.0776930 +1
  F     3.56453318 +1    3.5401529 +1   -5.0949614 +1
  F    -2.28698476 +1    1.5408901 +1   -3.5936742 +1
  F    -1.79792723 +1    2.4103386 +1   -1.5549579 +1
  F     4.50349440 +1    2.1501281 +1   -2.2798879 +1
  F     1.02225107 +1    3.3889586 +1   -4.3622362 +1
  F     0.70927028 +1    2.5896667 +1   -2.3364127 +1
  F    -2.80353937 +1    3.7848875 +1   -4.4007926 +1
 Tv     5.44254626 +1   -1.5720365 +1    3.1547912 +1 
 Tv     3.12248486 +1    7.3900214 +1   -0.0910107 +1 
 Tv     3.21037936 +1   -1.3199270 +1   -6.1119854 +1 
 

  Optimized PM6_D3H4 data set:
 MERS=(1,2,2) CHARGE=0 EF OUTPUT THREADS=1 PM6-D3H4 GRADIENTS
 Tin(iv) tetrafluoride (SnF4) (ICSD 78894) (PM6-D3H4)
  H=-280 hr=guess
 Sn    -0.07567679 +1   -0.0853104 +1    0.1321026 +1
 Sn    -4.97227817 +1   -0.0489812 +1    0.0715608 +1
  F     0.82020745 +1    1.8682110 +1    0.1006990 +1
  F     0.82743415 +1   -0.4508419 +1   -1.7742113 +1
  F    -5.88092712 +1   -1.9905428 +1    0.1489525 +1
  F    -5.86015009 +1    0.3728191 +1    1.9819916 +1
  F     1.54902724 +1   -0.7750450 +1    0.9907899 +1
  F    -1.64175665 +1    0.6436626 +1   -0.8002836 +1
  F    -3.40566448 +1   -0.7739164 +1    1.0082104 +1
  F    -6.60161193 +1    0.6468677 +1   -0.7758508 +1
 Sn     1.67130963 +1    3.8164017 +1    0.1485588 +1
 Sn    -3.22082393 +1    3.8505243 +1    0.0643571 +1
  F     2.59421728 +1    5.7560179 +1    0.0625704 +1
  F     2.57914924 +1    3.4508824 +1   -1.7662163 +1
  F    -4.11502494 +1    1.9017856 +1    0.0984849 +1
  F    -4.10213346 +1    4.2677281 +1    1.9731103 +1
  F     3.30141566 +1    3.1107520 +1    0.9840236 +1
  F     0.11475900 +1    4.5518664 +1   -0.7942162 +1
  F    -1.65115179 +1    3.1179897 +1    0.9880869 +1
  F    -4.84242421 +1    4.5546518 +1   -0.7883616 +1
 Sn     1.69148959 +1   -0.8874672 +1   -3.6639146 +1
 Sn    -3.21742264 +1   -0.8639416 +1   -3.7284396 +1
  F     2.57757600 +1    1.0608012 +1   -3.6918977 +1
  F     2.57095006 +1   -1.3136184 +1   -5.5705004 +1
  F    -4.13258707 +1   -2.8094253 +1   -3.6484023 +1
  F    -4.12421732 +1   -0.4946449 +1   -1.8151347 +1
  F     3.30575119 +1   -1.5976797 +1   -2.8028217 +1
  F     0.11423723 +1   -0.1715484 +1   -4.5873463 +1
  F    -1.66476277 +1   -1.6014733 +1   -2.7807125 +1
  F    -4.84952410 +1   -0.1775487 +1   -4.5758358 +1
 Sn     3.43773939 +1    3.0145160 +1   -3.6482037 +1
 Sn    -1.46578260 +1    3.0352438 +1   -3.7345415 +1
  F     4.34702434 +1    4.9513150 +1   -3.7363897 +1
  F     4.32162344 +1    2.5841694 +1   -5.5607926 +1
  F    -2.36547911 +1    1.0819596 +1   -3.6979290 +1
  F    -2.36549512 +1    3.4018602 +1   -1.8254001 +1
  F     5.05820386 +1    2.3000215 +1   -2.7996444 +1
  F     1.87310931 +1    3.7313021 +1   -4.5941726 +1
  F     0.09536732 +1    2.2981883 +1   -2.7999884 +1
  F    -3.09466387 +1    3.7155036 +1   -4.5926881 +1
 Tv     6.54501798 +1   -2.9279444 +1    3.6733061 +1 
 Tv     3.53303694 +1    7.7846010 +1   -0.0892428 +1 
 Tv     3.49674165 +1   -1.7153268 +1   -7.5892865 +1