Time stamp: Thu Mar 11 08:55:57 2021 Lead(iv) tetrachloride (PbCl4) (ICSD 280975)

2348 Lead(iv) tetrachloride (PbCl4) (ICSD 280975)

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                      Unit Cell Parameters:       a      b      c   alpha   beta  gamma   Volume  Density       Heat of Formation (Kcal/mol)
                                     X-ray:    11.96   5.36  10.54  90.00 115.83  90.00    608.07  3.812           12.4 calc'd using PM7
                                       PM7:    10.93   4.88   9.85  89.93 116.58  90.10    470.05  4.932           -2.2 calc'd using PM7 (ref:     0.0)
                                  PM6_D3H4:    12.59   5.59  11.20  90.45 115.06  89.69    713.95  3.247          -41.0 calc'd using PM6_D3H4

                                  X-Ray                                             PM7                                            PM6_D3H4
Calc'd on: Feb 26 2021 @ 00:04:00 Feb 24 2021 @ 03:09:12 ARC file Feb 25 2021 @ 13:45:01 
 For X-Ray structure, contact the ICSD: https://icsd.fiz-karlsruhe.de/search/index.xhtml/


  Optimized PM7 data set:
 MERS=(1,2,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
 Lead(iv) tetrachloride (PbCl4) (ICSD 280975)

 Pb    -0.14675756 +1   -0.2847374 +1   -0.0552512 +1
 Pb    -3.45606570 +1    0.7440530 +1    4.2319427 +1
 Pb    -1.30333855 +1   -4.2886005 +1    4.2271909 +1
 Pb     2.02771849 +1   -5.3013799 +1   -0.0179207 +1
 Cl    -4.03356605 +1   -0.0969453 +1    6.2578954 +1
 Cl    -1.67162487 +1    2.1181136 +1    4.5354976 +1
 Cl     0.44558919 +1    0.5637485 +1   -2.0791690 +1
 Cl    -1.92863206 +1   -1.6561491 +1   -0.3754088 +1
 Cl     1.43444491 +1   -6.1412456 +1    2.0091224 +1
 Cl     3.81024041 +1   -3.9277371 +1    0.2958433 +1
 Cl    -0.71531599 +1   -3.4513830 +1    2.1987439 +1
 Cl    -3.08784520 +1   -5.6611351 +1    3.9176003 +1
 Cl     2.60558846 +1   -6.9703156 +1   -1.4415680 +1
 Cl     0.27297702 +1   -4.1612944 +1   -0.8942101 +1
 Cl    -1.87549016 +1   -2.6179498 +1    5.6551379 +1
 Cl     0.44935805 +1   -5.4325165 +1    5.1039083 +1
 Cl    -2.87835690 +1   -0.9209843 +1    2.8005416 +1
 Cl    -5.21444446 +1    1.8803571 +1    3.3609625 +1
 Cl    -0.72469765 +1    1.3792764 +1    1.3757916 +1
 Cl     1.60673116 +1   -1.4317543 +1    0.8198645 +1
 Pb    -2.31683642 +1   -1.2508614 +1   -4.3195626 +1
 Pb    -5.62694221 +1   -0.2222736 +1   -0.0315507 +1
 Pb    -3.47913580 +1   -5.2608702 +1   -0.0361076 +1
 Pb    -0.14586849 +1   -6.2764035 +1   -4.2784123 +1
 Cl    -6.21969866 +1   -1.0739145 +1    1.9874125 +1
 Cl    -3.84517534 +1    1.1510757 +1    0.2875278 +1
 Cl    -1.73949335 +1   -0.4047738 +1   -6.3478607 +1
 Cl    -4.09988131 +1   -2.6260693 +1   -4.6249735 +1
 Cl    -0.73048316 +1   -7.1167918 +1   -2.2494403 +1
 Cl     1.63459952 +1   -4.9030702 +1   -3.9709122 +1
 Cl    -2.88650012 +1   -4.4260553 +1   -2.0622898 +1
 Cl    -5.26340408 +1   -6.6346455 +1   -0.3420377 +1
 Cl     0.42578613 +1   -7.9420523 +1   -5.7095325 +1
 Cl    -1.90213187 +1   -5.1289769 +1   -5.1440926 +1
 Cl    -4.06048340 +1   -3.5903715 +1    1.3881958 +1
 Cl    -1.72516701 +1   -6.3982147 +1    0.8443665 +1
 Cl    -5.04357984 +1   -1.8835119 +1   -1.4641741 +1
 Cl    -7.37783313 +1    0.9231249 +1   -0.9054942 +1
 Cl    -2.89409491 +1    0.4115231 +1   -2.8875078 +1
 Cl    -0.55905134 +1   -2.3915666 +1   -3.4544348 +1
 Tv    -4.29809869 +1   10.0461269 +1   -0.0709994 +1 
 Tv    -4.35322460 +1   -1.9420495 +1   -8.5261194 +1 
 Tv     8.81108362 +1   -1.0537103 +1   -4.2716630 +1 
 

  Optimized PM6_D3H4 data set:
 MERS=(1,2,1) CHARGE=0 EF OUTPUT THREADS=1 PM6-D3H4 GRADIENTS
 Lead(iv) tetrachloride (PbCl4) (ICSD 280975) (PM6-D3H4)

 Pb     0.10076354 +1    0.1658839 +1   -0.1128535 +1
 Pb    -3.60801637 +1    1.1888024 +1    4.7530704 +1
 Pb    -1.24107181 +1   -4.5983584 +1    4.8191955 +1
 Pb     2.51656051 +1   -5.6056051 +1    0.0632193 +1
 Cl    -4.24934890 +1    0.2398293 +1    6.9002409 +1
 Cl    -1.73467776 +1    2.7088323 +1    5.0630231 +1
 Cl     0.72839294 +1    1.1287934 +1   -2.2565531 +1
 Cl    -1.77403136 +1   -1.3584791 +1   -0.4260355 +1
 Cl     1.91657115 +1   -6.5951705 +1    2.2013273 +1
 Cl     4.38236026 +1   -4.0744115 +1    0.3897132 +1
 Cl    -0.59286976 +1   -3.6340468 +1    2.6782374 +1
 Cl    -3.12980130 +1   -6.0991506 +1    4.5213942 +1
 Cl     3.15581798 +1   -7.3886911 +1   -1.4618348 +1
 Cl     0.63543511 +1   -4.3826699 +1   -0.8883942 +1
 Cl    -1.86636607 +1   -2.8064868 +1    6.3436496 +1
 Cl     0.63391671 +1   -5.8354164 +1    5.7633052 +1
 Cl    -2.97169974 +1   -0.6122493 +1    3.2407409 +1
 Cl    -5.49814396 +1    2.4129207 +1    3.8240681 +1
 Cl    -0.50053293 +1    1.9754630 +1    1.4033698 +1
 Cl     1.98076283 +1   -1.0494805 +1    0.8397561 +1
 Pb    -2.40291143 +1   -0.9501202 +1   -4.9433986 +1
 Pb    -6.10148429 +1    0.0769793 +1   -0.0794890 +1
 Pb    -3.73291616 +1   -5.7171990 +1   -0.0137340 +1
 Pb     0.02807600 +1   -6.7101189 +1   -4.7688179 +1
 Cl    -6.74488745 +1   -0.8643726 +1    2.0714264 +1
 Cl    -4.21963340 +1    1.5869284 +1    0.2282271 +1
 Cl    -1.77332274 +1    0.0176536 +1   -7.0857888 +1
 Cl    -4.26747622 +1   -2.4843709 +1   -5.2579859 +1
 Cl    -0.60432042 +1   -7.6972833 +1   -2.6351927 +1
 Cl     1.90366751 +1   -5.1895280 +1   -4.4758223 +1
 Cl    -3.11932186 +1   -4.7540378 +1   -2.1586230 +1
 Cl    -5.61278147 +1   -7.2333654 +1   -0.3384623 +1
 Cl     0.65879633 +1   -8.5054837 +1   -6.2859404 +1
 Cl    -1.85531802 +1   -5.4915623 +1   -5.7197954 +1
 Cl    -4.37126995 +1   -3.9335774 +1    1.5141516 +1
 Cl    -1.85884171 +1   -6.9496482 +1    0.9335371 +1
 Cl    -5.51375583 +1   -1.7398387 +1   -1.5930421 +1
 Cl    -7.97102692 +1    1.3100614 +1   -1.0333438 +1
 Cl    -3.05161443 +1    0.8467809 +1   -3.4332555 +1
 Cl    -0.49890926 +1   -2.1502866 +1   -4.0153651 +1
 Tv    -4.89573515 +1   11.5992787 +1   -0.2011448 +1 
 Tv    -5.02463358 +1   -2.2248355 +1   -9.7346692 +1 
 Tv    10.04287908 +1   -0.9959267 +1   -4.8553802 +1