Time stamp: Thu Mar 11 08:55:57 2021 Potassium hexachloropalladate(iv) (K2PdCl6) (ICSD 65037)

1474 Potassium hexachloropalladate(iv) (K2PdCl6) (ICSD 65037)

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                      Unit Cell Parameters:       a      b      c   alpha   beta  gamma   Volume  Density       Heat of Formation (Kcal/mol)
                                     X-ray:     9.64   9.64   9.64  90.00  90.00  90.00    895.12  2.948         -251.8 calc'd using PM7
                                       PM7:     9.54   9.53   9.52  90.06  90.14  90.24    865.47  3.049         -299.6 calc'd using PM7 (ref:     0.0)
                                  PM6_D3H4:     9.72   9.73   9.71  89.80  89.94  89.97    918.45  2.873         -330.0 calc'd using PM6_D3H4

                                  X-Ray                                             PM7                                            PM6_D3H4
Calc'd on: Feb 26 2021 @ 05:06:14 Feb 24 2021 @ 14:41:35 ARC file Feb 26 2021 @ 06:47:37 
 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 hexachloropalladate(iv) (K2PdCl6) (ICSD 65037)

 Pd    -0.03364995 +1   -0.0179457 +1   -0.0263544 +1
 Pd    -6.75729384 +1    0.0183137 +1   -0.0151359 +1
 Pd    -3.42495186 +1   -5.8733276 +1   -0.0016049 +1
 Pd    -3.40334958 +1   -1.9277460 +1   -5.5289093 +1
 Cl    -0.02204920 +1    1.7067068 +1    1.1850254 +1
 Cl    -0.04476180 +1   -1.7474468 +1   -1.2394038 +1
 Cl     1.46060210 +1    0.8294955 +1   -1.2512435 +1
 Cl    -1.52884552 +1   -0.8669122 +1    1.1981596 +1
 Cl     1.45510415 +1   -0.8853806 +1    1.1929702 +1
 Cl    -1.52520561 +1    0.8433276 +1   -1.2452138 +1
 Cl    -6.75387822 +1    1.7365681 +1    1.2065213 +1
 Cl    -6.76093666 +1   -1.7010694 +1   -1.2373269 +1
 Cl    -5.26434484 +1    0.8801444 +1   -1.2348656 +1
 Cl    -8.24907524 +1   -0.8450317 +1    1.2048050 +1
 Cl    -5.26283838 +1   -0.8473561 +1    1.1992296 +1
 Cl    -8.25119447 +1    0.8861011 +1   -1.2276129 +1
 Cl    -3.41230972 +1   -4.1452033 +1    1.2141570 +1
 Cl    -3.43637279 +1   -7.5954939 +1   -1.2144400 +1
 Cl    -1.92097538 +1   -5.0248921 +1   -1.2201658 +1
 Cl    -4.92838872 +1   -6.7152061 +1    1.2146245 +1
 Cl    -1.94247019 +1   -6.7417110 +1    1.2207022 +1
 Cl    -4.90336795 +1   -4.9977805 +1   -1.2265500 +1
 Cl    -3.40278646 +1   -0.2012603 +1   -4.3198868 +1
 Cl    -3.40367069 +1   -3.6578778 +1   -6.7405207 +1
 Cl    -1.91343119 +1   -1.0718631 +1   -6.7513213 +1
 Cl    -4.89781135 +1   -2.7848705 +1   -4.3114826 +1
 Cl    -1.91098101 +1   -2.7898795 +1   -4.3089238 +1
 Cl    -4.89396557 +1   -1.0682909 +1   -6.7533439 +1
  K     3.33663954 +1    1.8834031 +1    1.3487236 +1
  K    -3.40574523 +1   -1.9677262 +1   -1.3945480 +1
  K    -3.38369203 +1    1.9478447 +1    1.3575126 +1
  K     3.31220117 +1   -1.9794740 +1   -1.4105567 +1
  K    -0.05879590 +1   -3.9116742 +1    1.3598452 +1
  K    -0.02471174 +1    3.8590954 +1   -1.4244045 +1
  K    -0.02435051 +1   -0.0158791 +1   -4.1588722 +1
  K    -0.02265013 +1   -0.0302037 +1    4.0987043 +1
 Tv     6.74285595 +1    3.8533572 +1   -5.5373173 +1 
 Tv     6.71254086 +1   -3.9363947 +1    5.5042195 +1 
 Tv     0.03808423 +1    7.7726459 +1    5.4965505 +1 
 

  Optimized PM6_D3H4 data set:
 MERS=(1,1,1) CHARGE=0 EF OUTPUT THREADS=1 PM6-D3H4 GRADIENTS
 Potassium hexachloropalladate(iv) (K2PdCl6) (ICSD 65037) (PM6-D3H4)

 Pd     0.03152173 +1    0.0044953 +1    0.0081998 +1
 Pd    -6.84581630 +1    0.0151054 +1    0.0185878 +1
 Pd    -3.43021595 +1   -5.9306915 +1    0.0083251 +1
 Pd    -3.43007239 +1   -1.9471538 +1   -5.6051386 +1
 Cl     0.03431981 +1    1.9081535 +1    1.3577212 +1
 Cl     0.02762498 +1   -1.8995885 +1   -1.3405626 +1
 Cl     1.68244704 +1    0.9557454 +1   -1.3402266 +1
 Cl    -1.61764234 +1   -0.9504261 +1    1.3552717 +1
 Cl     1.68085156 +1   -0.9521355 +1    1.3542002 +1
 Cl    -1.61697372 +1    0.9588530 +1   -1.3405814 +1
 Cl    -6.83913461 +1    1.9181404 +1    1.3699140 +1
 Cl    -6.85081440 +1   -1.8888159 +1   -1.3307565 +1
 Cl    -5.19604195 +1    0.9680926 +1   -1.3287525 +1
 Cl    -8.49312149 +1   -0.9395298 +1    1.3685139 +1
 Cl    -5.19390262 +1   -0.9435943 +1    1.3614526 +1
 Cl    -8.49796753 +1    0.9743507 +1   -1.3199582 +1
 Cl    -3.41645253 +1   -4.0317836 +1    1.3643042 +1
 Cl    -3.44563874 +1   -7.8287711 +1   -1.3501461 +1
 Cl    -1.78142468 +1   -4.9720967 +1   -1.3378246 +1
 Cl    -5.08112611 +1   -6.8828962 +1    1.3550357 +1
 Cl    -1.78166924 +1   -6.8874911 +1    1.3544928 +1
 Cl    -5.07775765 +1   -4.9781359 +1   -1.3437996 +1
 Cl    -3.41663389 +1   -0.0486950 +1   -4.2485939 +1
 Cl    -3.44420695 +1   -3.8452506 +1   -6.9642352 +1
 Cl    -1.78204604 +1   -0.9900731 +1   -6.9521929 +1
 Cl    -5.08274698 +1   -2.8957376 +1   -4.2567612 +1
 Cl    -1.78006333 +1   -2.9078757 +1   -4.2627861 +1
 Cl    -5.08185365 +1   -0.9871741 +1   -6.9457327 +1
  K     3.49913850 +1    1.9485119 +1    1.4098659 +1
  K    -3.41812034 +1   -1.9664394 +1   -1.3920918 +1
  K    -3.38441564 +1    1.9633214 +1    1.4351866 +1
  K     3.45666841 +1   -1.9870724 +1   -1.4122066 +1
  K     0.02959783 +1   -3.9742943 +1    1.3899553 +1
  K     0.06645715 +1    3.9609257 +1   -1.3866880 +1
  K     0.02080454 +1    0.0240117 +1   -4.2059780 +1
  K     0.06748282 +1   -0.0355806 +1    4.2213184 +1
 Tv     6.87155951 +1    3.9722202 +1   -5.6201917 +1 
 Tv     6.88800201 +1   -4.0216138 +1    5.5700796 +1 
 Tv     0.07985886 +1    7.8890797 +1    5.6560195 +1