Time stamp: Thu Mar 11 08:55:57 2021 Rubidium hexabromomolybdate(iv) (Rb2MoBr6) (ICSD 545162)

1418 Rubidium hexabromomolybdate(iv) (Rb2MoBr6) (ICSD 545162)

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                      Unit Cell Parameters:       a      b      c   alpha   beta  gamma   Volume  Density       Heat of Formation (Kcal/mol)
                                     X-ray:    10.48  10.48  10.48  90.00  90.00  90.00   1151.02  4.307        85169.7 calc'd using PM7
                                       PM7:    65.80  61.98  65.52  93.38  85.61  96.74 264223.69  0.019         3173.4 calc'd using PM7 (ref:     0.0)
                                  PM6_D3H4:    55.12  52.05  49.13  71.37 101.05  64.38 111111.48  0.045         3039.2 calc'd using PM6_D3H4
                                  X-Ray                                             PM7                                            PM6_D3H4
Calc'd on: Feb 26 2021 @ 04:47:19 Feb 24 2021 @ 17:45:11 ARC file Feb 28 2021 @ 18:13:39
 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=4 OPEN(8,12) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
 Rubidium hexabromomolybdate(iv) (Rb2MoBr6) (ICSD 545162)

 Mo    -1.88491942 +1   -1.8653370 +1   -1.3604655 +1
 Br     0.39028047 +1   -1.8453641 +1   -1.8989191 +1
 Br    -1.42221687 +1   -1.1721413 +1    0.8717441 +1
 Br    -2.88689717 +1    0.1922080 +1   -1.8414813 +1
 Br    -2.46675343 +1   -2.7317040 +1   -3.4770066 +1
 Br    -3.02238329 +1   -3.7667338 +1   -0.3794959 +1
 Br     1.77885517 +1   -5.7580826 +1    3.2459753 +1
 Br    -1.85548344 +1   -7.8407335 +1    5.5784172 +1
 Br    -1.48173909 +1   -6.4149768 +1    2.5773960 +1
 Br     1.46046566 +1   -7.2266576 +1    6.3785735 +1
 Br     0.53953544 +1   -8.9047676 +1    3.5095547 +1
 Br    -0.68412110 +1   -4.6600641 +1    5.3747776 +1
 Br    -6.78640835 +1   -9.5450717 +1    2.1297902 +1
 Br    -6.38037372 +1   -4.8682286 +1    1.1578137 +1
 Br    -4.80343963 +1   -7.6603699 +1    0.2122668 +1
 Br    -8.50471031 +1   -6.7271624 +1    3.1807519 +1
 Br    -8.20195451 +1   -7.4638867 +1   -0.2123936 +1
 Br    -5.11599838 +1   -6.9893635 +1    3.4632475 +1
 Br    -8.25563042 +1    8.9314227 +1   10.9952132 +1
 Br   -10.87017603 +1    8.7708966 +1   12.9774760 +1
 Br   -10.12074456 +1   11.5776966 +1   14.3435811 +1
 Br    -7.10185547 +1  -21.1713355 +1    6.7575465 +1
 Br    -7.49349633 +1   11.8994890 +1   12.3786839 +1
 Br    -7.04313843 +1    8.8945083 +1   14.5106453 +1
 Rb    26.37129345 +1   18.4323988 +1  -16.0783868 +1
 Rb    -2.96377617 +1   -9.9159619 +1    2.5629166 +1
 Rb    23.48376161 +1  -11.9395969 +1    0.3029429 +1
 Rb   -21.17712216 +1   22.4990138 +1  -16.6673848 +1
 Rb    -6.41504731 +1  -27.5840977 +1  -27.9492272 +1
 Rb     4.59000135 +1   31.2648806 +1    7.4375149 +1
 Rb   -13.68944178 +1   10.7424755 +1   14.2572500 +1
 Rb    20.26414185 +1   -7.9015436 +1   -4.2660487 +1
 Mo     0.09054112 +1   -6.7355043 +1    4.5874034 +1
 Mo    -6.83348554 +1   -7.1714510 +1    1.6398122 +1
 Mo    -8.59766797 +1    9.9143052 +1   13.1735987 +1
 Br    21.84200979 +1   -9.8165442 +1   -1.8675624 +1
 Tv   -33.93913479 +1   46.7216759 +1   31.5326335 +1 
 Tv     9.28315547 +1   31.8384142 +1  -52.3625293 +1 
 Tv    52.70205347 +1   25.4879083 +1   29.4164425 +1 
 

  Optimized PM6_D3H4 data set:
 MERS=(1,1,1) UHF MS=4 OPEN(8,12) CHARGE=0 EF OUTPUT THREADS=1 PM6-D3H4 GRADIENTS
 Rubidium hexabromomolybdate(iv) (Rb2MoBr6) (ICSD 545162) (PM6-D3H4)

 Mo    -2.53779640 +1   -1.2725687 +1    1.3435627 +1
 Br    -4.44825047 +1   -0.7183132 +1    1.7586941 +1
 Br    -1.40520490 +1    0.0612078 +1   -0.0304930 +1
 Br    -1.74780236 +1   -1.5425969 +1    3.2546882 +1
 Br    -3.33121756 +1   -1.9533220 +1   -2.8905075 +1
 Br    -2.77115089 +1   -3.2379099 +1    0.6967555 +1
 Br    -0.07350782 +1   -5.2847086 +1    5.8198788 +1
 Br    -4.66040786 +1   -5.3433903 +1    4.8243922 +1
 Br    -2.72001335 +1   -2.9567111 +1    5.6419558 +1
 Br    -2.66827447 +1   -7.4542894 +1    5.1426339 +1
 Br    -1.88873516 +1   -4.7606603 +1    3.1297331 +1
 Br    -2.79270048 +1   -4.7862815 +1    7.6412259 +1
 Br    -5.87337058 +1   -6.1575017 +1   -1.1312395 +1
 Br    -6.46992038 +1   -2.7792120 +1    1.9844686 +1
 Br    -5.40255204 +1   -2.9713088 +1   -0.9145578 +1
 Br    -7.79680809 +1   -5.9846336 +1    1.8606880 +1
 Br    -7.97389651 +1   -3.6367693 +1   -0.8034529 +1
 Br    -4.58235714 +1   -5.4035635 +1    1.8661976 +1
 Br    -5.38144569 +1   -2.8755466 +1    7.2771163 +1
 Br    -6.89318672 +1   -0.2166205 +1    3.7270963 +1
 Br    -6.47022605 +1    0.2835729 +1    7.1320828 +1
 Br    -6.42897604 +1   -3.5769011 +1    4.3802942 +1
 Br    -4.47700700 +1   -0.9776183 +1    4.7068090 +1
 Br    -8.57077481 +1   -2.0619196 +1    6.1112918 +1
 Rb    11.37908333 +1   10.3707240 +1  -14.7774761 +1
 Rb    -4.05696599 +1   -3.1388673 +1    3.2207794 +1
 Rb    11.82343116 +1  -15.8447580 +1   10.5658094 +1
 Rb    -2.79996832 +1    0.5373205 +1   -5.4004301 +1
 Rb    -6.24289506 +1   -4.0345175 +1   -4.0456163 +1
 Rb    22.87235813 +1   13.4082981 +1    8.1565920 +1
 Rb    -4.21528073 +1   23.4099895 +1    4.1542478 +1
 Rb    25.15442380 +1   -9.8124210 +1   -9.3329897 +1
 Mo    -2.17460211 +1   -5.1153469 +1    5.0458590 +1
 Mo    -6.18711580 +1   -4.8298105 +1    0.9379173 +1
 Mo    -6.32559238 +1   -1.5355923 +1    5.8997487 +1
 Br    -5.47161451 +1   -0.7433541 +1   -3.7549622 +1
 Tv    30.86100260 +1   34.8508941 +1  -29.5065279 +1 
 Tv    28.73311337 +1  -21.6847379 +1  -37.5985510 +1 
 Tv    34.64474991 +1  -27.9156035 +1   20.8452361 +1