Time stamp: Thu Mar 11 08:55:57 2021 Potassium hexachloromolybdate(III) (K3MoCl6) (ICSD 22134)

1413 Potassium hexachloromolybdate(III) (K3MoCl6) (ICSD 22134)

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(Back)          Elements: Mo 1 K 3 Cl 6 (Z = 4)     (Periodic Table)
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                      Unit Cell Parameters:       a      b      c   alpha   beta  gamma   Volume  Density       Heat of Formation (Kcal/mol)
                                     X-ray:    12.16  12.73   7.53  90.00  90.00 108.66   1105.02  2.560         -389.5 calc'd using PM7
                                       PM7:    12.04  13.18   7.05  90.27  90.27 106.87   1070.99  2.642         -394.5 calc'd using PM7 (ref:     0.0)
                                  PM6_D3H4:    12.40  13.84   5.85  88.83  93.15 106.02    963.11  2.938         -470.5 calc'd using PM6_D3H4

                                  X-Ray                                             PM7                                            PM6_D3H4
Calc'd on: Feb 26 2021 @ 05:07:48 Feb 24 2021 @ 14:44:40 ARC file Feb 26 2021 @ 06:47:34 
 For X-Ray structure, contact the ICSD: https://icsd.fiz-karlsruhe.de/search/index.xhtml/


  Optimized PM7 data set:
 MERS=(1,1,1) UHF MS=6 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
 Potassium hexachloromolybdate(III) (K3MoCl6) (ICSD 22134)

 Mo     0.15476802 +1    0.0118159 +1   -0.1737484 +1
 Mo    -5.70670499 +1    4.6130958 +1    0.0965174 +1
 Mo    -2.51770307 +1   -2.8287199 +1   -5.9798720 +1
  K    -1.30762136 +1   -6.6586199 +1   -4.5231507 +1
  K    -1.02741198 +1    3.8115987 +1   -1.5721012 +1
  K    -2.39185101 +1   -3.0005974 +1   -1.7771695 +1
  K     0.01754948 +1    0.2147709 +1   -4.4406096 +1
  K    -6.40268135 +1    4.2581126 +1    5.1532441 +1
  K    -6.11883431 +1   -2.5452773 +1   -4.1248481 +1
  K    -3.67425962 +1    0.9775995 +1    0.6855437 +1
  K    -9.28871648 +1    2.0813035 +1   -1.5855357 +1
  K    -6.44129616 +1    7.9620370 +1    3.3148841 +1
  K    -2.13972075 +1    3.5087253 +1    3.5414906 +1
  K    -4.97994678 +1    1.2865425 +1   -3.1295301 +1
  K    -7.96140726 +1    1.7316031 +1    2.3072416 +1
 Cl    -8.91063591 +1   -3.3000511 +1    1.2117948 +1
 Cl    -3.36504542 +1    4.2842658 +1    0.8351598 +1
 Cl    -5.19523571 +1   -1.1570574 +1   -1.2678385 +1
 Cl    -8.04176543 +1    4.9490892 +1   -0.6484928 +1
 Cl     2.02080890 +1   -0.5750971 +1    1.3497074 +1
 Cl    -3.65868066 +1   -4.4345202 +1   -4.4708750 +1
 Cl    -1.70630804 +1    0.5954909 +1   -1.7112412 +1
 Cl    -1.37179255 +1   -1.2312605 +1   -7.4949397 +1
 Cl     1.58477565 +1    1.6057099 +1   -1.3511489 +1
 Cl    -4.53831861 +1   -2.6031452 +1   -7.3233617 +1
 Cl    -1.29356969 +1   -1.5835300 +1    0.9842746 +1
 Cl    -0.48691309 +1   -3.0452034 +1   -4.6411935 +1
 Cl    -7.98908355 +1   -3.6063745 +1   -1.8517749 +1
 Cl    -5.08699289 +1    6.9662841 +1    0.5384554 +1
 Cl    -6.09184116 +1   -0.8560189 +1    1.7915587 +1
 Cl    -6.32619895 +1    2.2610987 +1   -0.3389599 +1
 Cl    -8.80544543 +1   -0.4867401 +1    0.0578848 +1
 Cl    -4.44331653 +1    4.3052920 +1   -2.0065604 +1
 Cl    -5.29346831 +1   -3.9719499 +1   -0.1037807 +1
 Cl    -6.97837909 +1    4.9288471 +1    2.1994193 +1
 Cl    -1.81887319 +1   -4.6435290 +1   -7.4786282 +1
 Cl    -0.55435307 +1    1.8446133 +1    1.2965404 +1
 Cl    -3.22394319 +1   -1.0284395 +1   -4.4621042 +1
 Cl     0.86420006 +1   -1.8200333 +1   -1.6528479 +1
 Mo    -7.05014667 +1   -2.2291679 +1   -0.0265548 +1
 Tv     3.99460197 +1    9.7041210 +1    5.9105409 +1 
 Tv    10.37765556 +1   -5.2336971 +1   -6.2165533 +1 
 Tv     1.31171498 +1   -4.0173811 +1    5.6429929 +1 
 

  Optimized PM6_D3H4 data set:
 MERS=(1,1,1) UHF MS=6 CHARGE=0 EF OUTPUT THREADS=1 PM6-D3H4 GRADIENTS
 Potassium hexachloromolybdate(III) (K3MoCl6) (ICSD 22134) (PM6-D3H4)

 Mo     0.25973191 +1    0.0999653 +1   -0.4249882 +1
 Mo    -5.74747899 +1    4.6069478 +1    0.5840100 +1
 Mo    -2.29816759 +1   -3.0120997 +1   -5.7895519 +1
  K    -1.34126275 +1   -6.7319182 +1   -5.1328722 +1
  K    -0.75744616 +1    3.7760183 +1   -1.0630571 +1
  K    -2.29918325 +1   -2.9775001 +1   -2.1690761 +1
  K     0.35269704 +1    0.2317784 +1   -4.1651867 +1
  K    -6.88249138 +1    3.8161466 +1    5.0009531 +1
  K    -5.92067205 +1   -2.3816237 +1   -3.6666830 +1
  K    -3.65787728 +1    1.6259245 +1    0.5386301 +1
  K    -9.71568805 +1    1.8302224 +1   -1.5409333 +1
  K    -6.24080564 +1    8.1652311 +1    4.3937830 +1
  K    -2.41798593 +1    3.0569051 +1    3.3896985 +1
  K    -5.14841953 +1    0.9433133 +1   -3.0980605 +1
  K    -8.15899280 +1    2.3888676 +1    2.1768565 +1
 Cl    -9.66782582 +1   -3.2493859 +1    0.1370894 +1
 Cl    -3.17737840 +1    4.7407507 +1    1.1417538 +1
 Cl    -5.00462087 +1   -1.0776017 +1   -0.9984046 +1
 Cl    -8.31585614 +1    4.4614266 +1    0.0328977 +1
 Cl     2.28347925 +1   -0.2319436 +1    1.0558181 +1
 Cl    -3.80399237 +1   -4.8017076 +1   -4.8290839 +1
 Cl    -1.77628106 +1    0.3427968 +1   -1.8977649 +1
 Cl    -0.79510788 +1   -1.2171083 +1   -6.7338184 +1
 Cl     2.17144649 +1    1.0566038 +1   -1.7529738 +1
 Cl    -4.56406658 +1   -2.1368566 +1   -6.4648069 +1
 Cl    -1.61905011 +1   -0.9129620 +1    0.9158359 +1
 Cl    -0.02032247 +1   -3.8814299 +1   -5.1269551 +1
 Cl    -8.25793603 +1   -3.5032852 +1   -2.3489534 +1
 Cl    -5.06047552 +1    6.8878844 +1    1.3795318 +1
 Cl    -6.42137843 +1   -0.8911307 +1    1.4986522 +1
 Cl    -6.41848553 +1    2.3016137 +1   -0.1601710 +1
 Cl    -9.00318610 +1   -0.3322122 +1    0.3410263 +1
 Cl    -4.29649699 +1    3.7965993 +1   -1.4105112 +1
 Cl    -5.64807141 +1   -4.0082727 +1   -1.2065198 +1
 Cl    -7.20204330 +1    5.4120346 +1    2.5764959 +1
 Cl    -1.73352860 +1   -4.9172312 +1   -7.4157375 +1
 Cl    -0.36972483 +1    1.9923241 +1    1.2023979 +1
 Cl    -2.81586218 +1   -1.0226267 +1   -4.2578236 +1
 Cl     0.87743432 +1   -1.7775563 +1   -2.0745460 +1
 Mo    -7.33283930 +1   -2.1782413 +1   -0.4277562 +1
 Tv     4.16962712 +1    9.6703731 +1    6.5455869 +1 
 Tv    11.03404266 +1   -5.2703854 +1   -6.4750574 +1 
 Tv     0.91735718 +1   -3.7702065 +1    4.3769705 +1