Time stamp: Thu Mar 11 08:55:57 2021 Mercury fluoride (Hg2F2) (ICSD 72354)

2297 Mercury fluoride (Hg2F2) (ICSD 72354)

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                      Unit Cell Parameters:       a      b      c   alpha   beta  gamma   Volume  Density       Heat of Formation (Kcal/mol)
                                     X-ray:    10.90   3.67   3.67  90.00  90.00  90.00    146.82  9.934          -75.1 calc'd using PM7
                                       PM7:    11.38   3.84   3.81  67.99  88.28  89.56    154.05  9.468         -103.4 calc'd using PM7 (ref:     0.0)
                                  PM6_D3H4:     9.45   4.74   4.77 120.53  90.50  59.82    150.29  9.705         -294.9 calc'd using PM6_D3H4

                                  X-Ray                                             PM7                                            PM6_D3H4
Calc'd on: Feb 26 2021 @ 06:30:53 Feb 24 2021 @ 07:38:12 ARC file Feb 25 2021 @ 19:51:08 
 For X-Ray structure, contact the ICSD: https://icsd.fiz-karlsruhe.de/search/index.xhtml/


  Optimized PM7 data set:
 Z=2 MERS=(1,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
 Mercury fluoride (Hg2F2) (ICSD 72354)
 h=-105.1 hr=hwic2002
 Hg     0.07263147 +1   -0.0421617 +1    0.6895458 +1
 Hg    -2.62382840 +1    0.0110435 +1    0.3700633 +1
 Hg    -4.84300796 +1   -4.1136547 +1    0.1251239 +1
 Hg     2.31228023 +1   -3.1631236 +1    0.1716249 +1
  F     2.00481440 +1   -1.1257626 +1    0.5318553 +1
  F    -4.51646541 +1   -0.1932070 +1   -0.6947507 +1
  F    -2.99151868 +1   -3.1260045 +1    0.1954750 +1
  F     0.61679034 +1   -4.2899423 +1    0.8119241 +1
 Hg     0.09480562 +1    3.3298981 +1    1.8179356 +1
 Hg    -2.44323416 +1    3.5037966 +1    2.6468555 +1
 Hg    -5.66909318 +1   -1.3083627 +1    2.5864221 +1
 Hg     3.05662137 +1   -0.2986788 +1    2.3386036 +1
  F     2.01545471 +1    3.7274846 +1    2.7099534 +1
  F    -4.67450357 +1    3.1753547 +1    2.8854617 +1
  F    -3.57552666 +1   -1.0297995 +1    2.0924646 +1
  F     0.95263597 +1   -0.7033273 +1    2.6235385 +1
 Hg     0.04382513 +1    3.5259304 +1   -1.5535535 +1
 Hg    -2.64454664 +1    3.3926929 +1   -1.7149889 +1
 Hg    -5.52359387 +1   -1.2305919 +1   -2.2700957 +1
 Hg     3.21402469 +1   -1.0769139 +1   -2.8848711 +1
  F     2.19945967 +1    3.1227879 +1   -1.7642880 +1
  F    -5.16120242 +1    3.0971325 +1   -2.0752010 +1
  F    -3.54530523 +1   -1.2957328 +1   -3.0275089 +1
  F     1.15303420 +1   -1.0414869 +1   -3.3421215 +1
 Hg    -0.10983268 +1    6.6729679 +1    0.2165216 +1
 Hg    -2.73681430 +1    6.2211832 +1   -0.0312711 +1
 Hg    -5.58166261 +1    1.6744304 +1   -0.4132539 +1
 Hg     3.13721513 +1    2.1049024 +1   -0.1799995 +1
  F     2.80811564 +1    7.8626754 +1   -0.4314093 +1
  F    -4.96146384 +1    6.6684634 +1   -0.1239180 +1
  F    -3.45871525 +1    1.8966850 +1   -0.4038851 +1
  F     1.23328941 +1    1.8668082 +1    0.6827761 +1
 Tv    11.36968163 +1    0.3621684 +1   -0.1986558 +1 
 Tv    -0.06036372 +1    6.2243211 +1    4.4896800 +1 
 Tv    -0.04758980 +1    6.4443208 +1   -4.0569125 +1 
 

  Optimized PM6_D3H4 data set:
 Z=2 MERS=(1,2,2) CHARGE=0 EF OUTPUT THREADS=1 PM6-D3H4 GRADIENTS
 Mercury fluoride (Hg2F2) (ICSD 72354) (PM6-D3H4)
 h=-105.1 hr=hwic2002
 Hg    -0.62192147 +1    0.1801081 +1    1.0584578 +1
 Hg    -1.95486619 +1    0.3476223 +1   -0.6583878 +1
 Hg    -4.83761831 +1   -1.5815759 +1    0.1585533 +1
 Hg     1.52686180 +1   -2.5575576 +1    0.3885454 +1
  F     4.02398841 +1    0.3335701 +1    0.3680417 +1
  F    -4.38291959 +1   -0.2711187 +1   -1.7313909 +1
  F    -0.61385413 +1   -3.2554104 +1   -0.4204725 +1
  F    -2.96935247 +1   -2.9003610 +1    1.1817694 +1
 Hg     0.28650968 +1    2.4677619 +1    5.0064280 +1
 Hg    -1.11765980 +1    2.6140890 +1    3.4000768 +1
 Hg    -4.05134114 +1    0.6736530 +1    4.1420410 +1
 Hg     2.34168848 +1   -0.3082788 +1    4.4523702 +1
  F     1.57355209 +1    2.1718570 +1    2.2485177 +1
  F    -3.36335443 +1    3.9136581 +1    2.1225948 +1
  F    -3.00111825 +1    0.4723565 +1    1.5333496 +1
  F    -0.72536620 +1    0.0240371 +1    4.4121615 +1
 Hg    -0.74142845 +1    2.3752069 +1   -3.0995235 +1
 Hg    -2.13773914 +1    2.6992720 +1   -4.7416272 +1
 Hg    -4.93386807 +1    0.5692996 +1   -4.0210623 +1
 Hg     1.44751353 +1   -0.3767943 +1   -3.7218317 +1
  F     1.71004383 +1    3.0048742 +1   -2.0105829 +1
  F    -5.36757474 +1    2.6260751 +1   -4.7914452 +1
  F    -1.81353507 +1    0.3897609 +1   -4.0522445 +1
  F     0.40458940 +1   -0.1534796 +1   -1.1136202 +1
 Hg     0.13891411 +1    4.7934771 +1    0.9834434 +1
 Hg    -1.22222827 +1    5.0786808 +1   -0.8408497 +1
 Hg    -4.22322187 +1    2.9815506 +1    0.1207681 +1
 Hg     2.35289706 +1    1.9581658 +1    0.1557464 +1
  F     2.32700554 +1    5.3943696 +1    1.7345719 +1
  F    -5.60903119 +1    4.7368746 +1    0.1615684 +1
  F    -3.43691904 +1    2.8630953 +1   -1.9792533 +1
  F    -0.78903444 +1    3.0148941 +1   -0.0349847 +1
 Tv     8.61406791 +1    3.4389031 +1    1.7912834 +1 
 Tv     1.68103286 +1    4.6841540 +1    8.0769470 +1 
 Tv    -0.20899687 +1    4.6379764 +1   -8.3428480 +1