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

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

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

(Previous) Oxonium aqua-tetrabromo-oxo-molybdenum 18-crown-6 (KUZTII)
(Back) Elements: Mo 1 Br 6 Rb 2 (Z = 4) (Periodic Table)
(Next) tris(Pyridinium) tris(mu-2-chloro)-bis(trichloro-molybdenum(iii)) (DISNAU)

                      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