Time stamp: Thu Mar 11 08:55:57 2021 Platinum(ii) chloride (PtCl2)

2209 Platinum(ii) chloride (PtCl2)

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                      Unit Cell Parameters:       a      b      c   alpha   beta  gamma   Volume  Density       Heat of Formation (Kcal/mol)
                                     X-ray:     8.09   8.09   8.09 108.20  71.80  71.80    425.69  6.226           40.1 calc'd using PM7
                                       PM7:     8.09   8.13   8.06 109.50  71.47  70.83    413.86  6.404            0.6 calc'd using PM7 (ref:     0.0)
                                  PM6_D3H4:     8.12   8.14   8.11 114.53  65.76  65.45    314.79  8.419           -6.3 calc'd using PM6_D3H4

                                  X-Ray                                             PM7                                            PM6_D3H4
Calc'd on: Feb 26 2021 @ 05:11:31 Feb 24 2021 @ 14:03:07 ARC file Feb 26 2021 @ 05:31:37 
  X-Ray data set:
 MERS=(1,1,1) UHF MS=6 CHARGE=0 OUTPUT THREADS=1 1SCF GRADIENTS
 Platinum(ii) chloride (PtCl2)

 Pt    -8.09000900 +1    0.0000000 +1    0.0000000 +1
 Pt    -5.41458153 +1    1.9366898 +1    0.0000000 +1
 Pt    -6.21439449 +1    0.2252814 +1    2.7935086 +1
 Pt    -3.53896047 +1   -0.6543621 +1    1.0681103 +1
 Pt    -6.21439231 +1   -2.5910503 +1    1.0681192 +1
 Cl    -3.94237261 +1   -2.9133946 +1    1.7322640 +1
 Cl    -6.50102401 +1   -2.0721475 +1    3.3823407 +1
 Cl    -3.94237222 +1   -0.2199940 +1    3.3823372 +1
 Cl    -7.68660133 +1    2.2590345 +1   -0.6641448 +1
 Cl    -5.12794579 +1    1.4177856 +1   -2.3142300 +1
 Cl    -7.68659722 +1   -0.4343682 +1   -2.3142269 +1
 Cl    -5.81449698 +1    2.5562084 +1    2.3005350 +1
 Cl    -3.07534687 +1   -1.2277695 +1   -1.2324216 +1
 Cl    -8.55362130 +1   -2.3099793 +1    0.5340634 +1
 Cl    -5.81448949 +1   -3.2105656 +1   -1.2324116 +1
 Cl    -8.55362654 +1    0.5734085 +1    2.3005411 +1
 Cl    -3.07534865 +1    1.6556165 +1    0.5340469 +1
 Pt    -5.41457498 +1   -0.8796435 +1   -1.7253980 +1
 Tv     8.09000900 +1    0.0000000 +1    0.0000000 +1 
 Tv     2.52679493 +1   -3.4906495 +1   -6.8468141 +1 
 Tv     2.52678706 +1    7.6852744 +1   -0.0000286 +1 
 

  Optimized PM7 data set:
 MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
 Platinum(ii) chloride (PtCl2)
 h=-29.5 hr=crc
 Pt    -8.12832873 +1   -0.0013642 +1    0.0019457 +1
 Pt    -5.38557439 +1    1.9664343 +1    0.0120142 +1
 Pt    -6.25378363 +1    0.2715962 +1    2.8062497 +1
 Pt    -3.51100114 +1   -0.6513966 +1    1.0618130 +1
 Pt    -6.25599495 +1   -2.6191497 +1    1.0532347 +1
 Cl    -4.00706689 +1   -2.8592617 +1    1.5466060 +1
 Cl    -6.66375718 +1   -1.9661056 +1    3.2362221 +1
 Cl    -4.00557944 +1   -0.0599698 +1    3.2448084 +1
 Cl    -7.63271067 +1    2.2066588 +1   -0.4811278 +1
 Cl    -4.97478635 +1    1.3139070 +1   -2.1699272 +1
 Cl    -7.63339721 +1   -0.5927878 +1   -2.1810355 +1
 Cl    -5.81725758 +1    2.4560567 +1    2.2213747 +1
 Cl    -3.17841748 +1   -1.2111489 +1   -1.1481281 +1
 Cl    -8.46202852 +1   -2.2201640 +1    0.5247822 +1
 Cl    -5.82421232 +1   -3.1083057 +1   -1.1565812 +1
 Cl    -8.46080758 +1    0.5590661 +1    2.2119622 +1
 Cl    -3.17708009 +1    1.5665375 +1    0.5368543 +1
 Pt    -5.38493626 +1   -0.9252191 +1   -1.7416470 +1
 Tv     8.08780608 +1    0.0239521 +1   -0.0640719 +1 
 Tv     2.62681385 +1   -3.6188825 +1   -6.7888873 +1 
 Tv     2.53918019 +1    7.6468632 +1    0.1269627 +1 
 

  Optimized PM6_D3H4 data set:
 MERS=(1,1,1) UHF MS=6 CHARGE=0 EF OUTPUT THREADS=1 PM6-D3H4 GRADIENTS
 Platinum(ii) chloride (PtCl2) (PM6-D3H4)

 Pt    -8.31740779 +1   -0.3077290 +1    0.1353073 +1
 Pt    -5.38060409 +1    2.1701531 +1    0.3338926 +1
 Pt    -6.56558649 +1    0.4007560 +1    2.8525851 +1
 Pt    -3.31138440 +1   -0.3456163 +1    0.9304685 +1
 Pt    -6.24804366 +1   -2.8229053 +1    0.7325804 +1
 Cl    -3.79119490 +1   -2.7112271 +1    0.8040790 +1
 Cl    -7.20283066 +1   -1.9777613 +1    2.7863978 +1
 Cl    -4.16964973 +1    0.6404602 +1    3.0252535 +1
 Cl    -7.83775467 +1    2.0579458 +1    0.2658559 +1
 Cl    -4.42490575 +1    1.3253838 +1   -1.7197182 +1
 Cl    -7.46096888 +1   -1.2921941 +1   -1.9581013 +1
 Cl    -6.01315124 +1    2.6874118 +1    2.3666469 +1
 Cl    -2.92239701 +1   -1.0702133 +1   -1.3288785 +1
 Cl    -8.60156304 +1   -2.4621421 +1    0.3779767 +1
 Cl    -5.61541491 +1   -3.3370499 +1   -1.3000919 +1
 Cl    -8.70619713 +1    0.4170473 +1    2.3956760 +1
 Cl    -3.02822748 +1    1.8091471 +1    0.6896072 +1
 Pt    -5.06290537 +1   -1.0526380 +1   -1.7846533 +1
 Tv     8.00796046 +1   -0.2481678 +1   -1.3099540 +1 
 Tv     2.25426087 +1   -4.6313828 +1   -6.3029334 +1 
 Tv     3.65603195 +1    7.2330127 +1    0.3413154 +1