Time stamp: Thu Mar 11 08:55:57 2021 Potassium hexachloroplatinate(iv) (K2PtCl6) (ICSD 68765)

2213 Potassium hexachloroplatinate(iv) (K2PtCl6) (ICSD 68765)

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                      Unit Cell Parameters:       a      b      c   alpha   beta  gamma   Volume  Density       Heat of Formation (Kcal/mol)
                                     X-ray:     9.69   9.69   9.69  90.00  90.00  90.00    910.16  3.547         -276.1 calc'd using PM7
                                       PM7:     9.62   9.61   9.61  89.89  89.98  89.98    887.76  3.636         -277.3 calc'd using PM7 (ref:     0.0)
                                  PM6_D3H4:    10.05  10.06  10.05  90.03  89.81  89.86   1016.70  3.175         -250.7 calc'd using PM6_D3H4
                                  X-Ray                                             PM7                                            PM6_D3H4
Calc'd on: Feb 26 2021 @ 05:06:29 Feb 24 2021 @ 14:46:09 ARC file Feb 26 2021 @ 07:02:59
 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
 Potassium hexachloroplatinate(iv) (K2PtCl6) (ICSD 68765)

 Pt    -0.00645217 +1   -0.0075468 +1   -0.0065228 +1
 Pt    -6.83236180 +1   -0.0105052 +1   -0.0087280 +1
 Pt    -3.42077496 +1   -5.9255240 +1   -0.0000739 +1
 Pt    -3.42039820 +1   -1.9799021 +1   -5.5880494 +1
 Cl    -0.01020131 +1    1.8709632 +1    1.3207552 +1
 Cl    -0.00983317 +1   -1.8852248 +1   -1.3333319 +1
 Cl     1.61755781 +1    0.9290681 +1   -1.3374157 +1
 Cl    -1.63471801 +1   -0.9457288 +1    1.3193553 +1
 Cl     1.61872731 +1   -0.9475372 +1    1.3218375 +1
 Cl    -1.63407251 +1    0.9265759 +1   -1.3348947 +1
 Cl    -6.82792544 +1    1.8661091 +1    1.3208154 +1
 Cl    -6.82487851 +1   -1.8898201 +1   -1.3352049 +1
 Cl    -5.20467156 +1    0.9263040 +1   -1.3334148 +1
 Cl    -8.45492158 +1   -0.9528526 +1    1.3194983 +1
 Cl    -5.20502058 +1   -0.9489595 +1    1.3184813 +1
 Cl    -8.45783864 +1    0.9210440 +1   -1.3396989 +1
 Cl    -3.42004684 +1   -4.0438792 +1    1.3237651 +1
 Cl    -3.42171789 +1   -7.7988042 +1   -1.3324114 +1
 Cl    -1.79529329 +1   -4.9856551 +1   -1.3277154 +1
 Cl    -5.05058513 +1   -6.8553034 +1    1.3264979 +1
 Cl    -1.79507564 +1   -6.8640722 +1    1.3277588 +1
 Cl    -5.04478377 +1   -4.9835929 +1   -1.3285501 +1
 Cl    -3.42093400 +1   -0.1032734 +1   -4.2578743 +1
 Cl    -3.41961182 +1   -3.8599191 +1   -6.9110201 +1
 Cl    -1.79280371 +1   -1.0391666 +1   -6.9096821 +1
 Cl    -5.04733405 +1   -2.9189936 +1   -4.2602263 +1
 Cl    -1.79388814 +1   -2.9169335 +1   -4.2591215 +1
 Cl    -5.04585883 +1   -1.0411521 +1   -6.9164971 +1
  K     3.37802777 +1    1.9441923 +1    1.3740665 +1
  K    -3.41871063 +1   -1.9821271 +1   -1.4028280 +1
  K    -3.41937009 +1    1.9428377 +1    1.3785497 +1
  K     3.38151046 +1   -1.9680838 +1   -1.3968526 +1
  K    -0.02161706 +1   -3.9379321 +1    1.3745349 +1
  K    -0.01122608 +1    3.9058851 +1   -1.4004581 +1
  K    -0.01997680 +1   -0.0170107 +1   -4.1762557 +1
  K    -0.01439765 +1   -0.0125415 +1    4.1474590 +1
 Tv     6.79868965 +1    3.9281841 +1   -5.5508974 +1 
 Tv     6.79795200 +1   -3.9147809 +1    5.5492387 +1 
 Tv     0.00817608 +1    7.8412324 +1    5.5523061 +1 
 

  Optimized PM6_D3H4 data set:
 MERS=(1,1,1) CHARGE=0 EF OUTPUT THREADS=1 PM6-D3H4 GRADIENTS
 Potassium hexachloroplatinate(iv) (K2PtCl6) (ICSD 68765) (PM6-D3H4)

 Pt     0.11419781 +1    0.0556062 +1    0.0362545 +1
 Pt    -6.98303889 +1    0.0650032 +1    0.0439087 +1
 Pt    -3.43791831 +1   -6.0837463 +1    0.0390763 +1
 Pt    -3.44240344 +1   -1.9872699 +1   -5.7489924 +1
 Cl     0.13088509 +1    1.9650741 +1    1.4025838 +1
 Cl     0.11634221 +1   -1.8585820 +1   -1.3235646 +1
 Cl     1.76005469 +1    1.0155117 +1   -1.3358083 +1
 Cl    -1.54017833 +1   -0.8914067 +1    1.4064911 +1
 Cl     1.75932762 +1   -0.9207669 +1    1.3988038 +1
 Cl    -1.53576504 +1    1.0344989 +1   -1.3166820 +1
 Cl    -7.02176187 +1    1.9727552 +1    1.4112192 +1
 Cl    -6.94900714 +1   -1.8457058 +1   -1.3211936 +1
 Cl    -5.33490328 +1    1.0466329 +1   -1.3089467 +1
 Cl    -8.62719899 +1   -0.9123169 +1    1.4071403 +1
 Cl    -5.32798002 +1   -0.8814339 +1    1.4126110 +1
 Cl    -8.62962068 +1    1.0274695 +1   -1.3276780 +1
 Cl    -3.43624786 +1   -4.1736892 +1    1.4050073 +1
 Cl    -3.43839353 +1   -7.9958086 +1   -1.3238775 +1
 Cl    -1.76928483 +1   -5.1449103 +1   -1.3179361 +1
 Cl    -5.09889256 +1   -7.0381313 +1    1.3990278 +1
 Cl    -1.76336329 +1   -7.0123909 +1    1.3979380 +1
 Cl    -5.10727696 +1   -5.1485289 +1   -1.3220503 +1
 Cl    -3.44386332 +1   -0.0684144 +1   -4.3964054 +1
 Cl    -3.43689302 +1   -3.8987955 +1   -7.1144597 +1
 Cl    -1.76383307 +1   -1.0052010 +1   -7.0644380 +1
 Cl    -5.11334562 +1   -2.9709660 +1   -4.4256205 +1
 Cl    -1.77636064 +1   -2.9577451 +1   -4.4091957 +1
 Cl    -5.10339238 +1   -1.0156276 +1   -7.0952176 +1
  K     3.70270891 +1    2.1382999 +1    1.5096581 +1
  K    -3.41618667 +1   -1.9799996 +1   -1.4011712 +1
  K    -3.41467570 +1    2.1170994 +1    1.4846010 +1
  K     3.70389563 +1   -1.9615743 +1   -1.3851914 +1
  K     0.12728272 +1   -4.0214937 +1    1.4947299 +1
  K     0.14864686 +1    4.1936585 +1   -1.3836176 +1
  K     0.13166140 +1    0.0672305 +1   -4.2902635 +1
  K     0.14807411 +1    0.0816734 +1    4.3917665 +1
 Tv     7.11650605 +1    4.1070743 +1   -5.7909452 +1 
 Tv     7.12317849 +1   -4.0946081 +1    5.8075020 +1 
 Tv     0.00677793 +1    8.2233333 +1    5.7816937 +1