Mercury bromide (Hg2Br2) (ICSD 31174)

Time stamp: Thu Mar 11 08:55:57 2021 Mercury bromide (Hg2Br2) (ICSD 31174)

2296 Mercury bromide (Hg2Br2) (ICSD 31174)

(Previous) bis(Tetramethylammonium) tetraiodo-mercury (JOKHIA)
(Back) Elements: Hg 2 Br 2 (Z = 8) (Periodic Table)
(Next) Mercury fluoride (Hg2F2) (ICSD 72354)

                      Unit Cell Parameters:       a      b      c   alpha   beta  gamma   Volume  Density       Heat of Formation (Kcal/mol)
                                     X-ray:    11.18   4.68   4.68  90.00  90.00  90.00    245.18  7.599          -19.6 calc'd using PM7
                                       PM7:    10.48   5.38   5.07  89.60  92.76  89.65    285.89  6.517          -27.0 calc'd using PM7 (ref:     0.0)
                                  PM6_D3H4:    13.62   6.43   6.22  88.81  89.51  90.18    545.05  3.418          -29.1 calc'd using PM6_D3H4

                                  X-Ray                                             PM7                                            PM6_D3H4

Calc'd on: Feb 26 2021 @ 06:31:53 Feb 24 2021 @ 07:47:19 ARC file Feb 25 2021 @ 19:44:07

For X-Ray structure, contact the ICSD: https://icsd.fiz-karlsruhe.de/search/index.xhtml/

Optimized PM7 data set: MERS=(1,2,2) Z=2 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF Mercury bromide (Hg2Br2) (ICSD 31174) h=-49.4 hr=crc Hg -0.00161242 +1 -0.1942481 +1 -0.0285348 +1 Hg -2.64897292 +1 -0.2058233 +1 -0.0127512 +1 Hg -5.26287642 +1 -3.9284813 +1 -0.0382212 +1 Hg 2.56919524 +1 -3.9067155 +1 -0.0746733 +1 Br 2.48209642 +1 -0.2058732 +1 -0.0170249 +1 Br -5.12842179 +1 -0.2103984 +1 -0.0067528 +1 Br -2.78586911 +1 -3.9149736 +1 -0.0547209 +1 Br 0.08478718 +1 -3.8968675 +1 -0.0850098 +1 Hg -0.00029631 +1 3.6793596 +1 3.6840469 +1 Hg -2.64811576 +1 3.6612091 +1 3.6926203 +1 Hg -5.26325495 +1 -0.0575895 +1 3.6742441 +1 Hg 2.56778064 +1 -0.0311686 +1 3.6426905 +1 Br 2.48283615 +1 3.6664660 +1 3.6957453 +1 Br -5.12777438 +1 3.6565497 +1 3.7003523 +1 Br -2.78645564 +1 -0.0446850 +1 3.6567853 +1 Br 0.08091120 +1 -0.0204480 +1 3.6299705 +1 Hg 0.05140660 +1 3.3394784 +1 -3.6399122 +1 Hg -2.59736299 +1 3.3756820 +1 -3.6749580 +1 Hg -5.20702127 +1 -0.3463959 +1 -3.6935011 +1 Hg 2.62582344 +1 -0.3737596 +1 -3.6823621 +1 Br 2.53734143 +1 3.3297673 +1 -3.6284658 +1 Br -5.07397379 +1 3.3607043 +1 -3.6571379 +1 Br -2.72493140 +1 -0.3417923 +1 -3.6998492 +1 Br 0.14291810 +1 -0.3594521 +1 -3.6931165 +1 Hg 0.05121584 +1 7.2126417 +1 0.0773067 +1 Hg -2.59819907 +1 7.2443591 +1 0.0355154 +1 Hg -5.20727200 +1 3.5218426 +1 0.0131956 +1 Hg 2.62838963 +1 3.5027667 +1 0.0320496 +1 Br 2.53676168 +1 7.2040748 +1 0.0874568 +1 Br -5.07516254 +1 7.2306608 +1 0.0539325 +1 Br -2.72738260 +1 3.5260385 +1 0.0073042 +1 Br 0.14108861 +1 3.5131644 +1 0.0192876 +1 Tv 10.48166388 +1 -0.0030463 +1 0.0017013 +1 Tv 0.06682944 +1 7.7657433 +1 7.4603130 +1 Tv -0.48454889 +1 7.0722011 +1 -7.2554161 +1

Optimized PM6_D3H4 data set: MERS=(1,2,2) Z=2 CHARGE=0 EF OUTPUT THREADS=1 PM6-D3H4 GRADIENTS Mercury bromide (Hg2Br2) (ICSD 31174) (PM6-D3H4) h=-49.4 hr=crc Hg 0.32989505 +1 -0.2154861 +1 -0.1005356 +1 Hg -2.93455092 +1 -0.2450828 +1 -0.0875132 +1 Hg -6.49789006 +1 -5.6319197 +1 0.0047197 +1 Hg 3.87803755 +1 -5.6302594 +1 -0.0199184 +1 Br 2.71517639 +1 -0.8999575 +1 -0.0084018 +1 Br -5.32118757 +1 -0.9279788 +1 0.0233844 +1 Br -4.11139163 +1 -4.9396244 +1 0.0074001 +1 Br 1.49496916 +1 -4.9274545 +1 0.0019312 +1 Hg 0.31720268 +1 3.6273088 +1 4.5249436 +1 Hg -2.94333333 +1 3.6248045 +1 4.5415904 +1 Hg -6.49392058 +1 -0.0820054 +1 4.4644149 +1 Hg 3.87211790 +1 -0.0790883 +1 4.4361628 +1 Br 2.71662424 +1 4.2728397 +1 4.4630316 +1 Br -5.34558217 +1 4.2663909 +1 4.4877810 +1 Br -4.09415369 +1 -0.7374248 +1 4.3775256 +1 Br 1.47420925 +1 -0.7439041 +1 4.3691463 +1 Hg 0.31488864 +1 3.4758277 +1 -4.3422886 +1 Hg -2.94550157 +1 3.4720792 +1 -4.3317683 +1 Hg -6.49641104 +1 -0.2279179 +1 -4.4118876 +1 Hg 3.86317225 +1 -0.2266832 +1 -4.4438924 +1 Br 2.71341433 +1 4.1265687 +1 -4.4113985 +1 Br -5.34616657 +1 4.1192517 +1 -4.3824604 +1 Br -4.09705596 +1 -0.8864606 +1 -4.4906865 +1 Br 1.46604440 +1 -0.8921487 +1 -4.5118570 +1 Hg 0.32056734 +1 8.8650903 +1 -0.0547759 +1 Hg -2.94416179 +1 8.8259223 +1 -0.0356263 +1 Hg -6.47211045 +1 3.4379311 +1 0.0440496 +1 Hg 3.89968181 +1 3.4620041 +1 0.0167582 +1 Br 2.70674310 +1 8.1701928 +1 0.0542461 +1 Br -5.33101426 +1 8.1336370 +1 0.0924378 +1 Br -4.08543449 +1 4.1107600 +1 0.0669275 +1 Br 1.51835771 +1 4.1479285 +1 0.0561043 +1 Tv 13.62285051 +1 0.0335507 +1 -0.0511824 +1 Tv -0.02938532 +1 9.2497556 +1 8.9360863 +1 Tv 0.05088562 +1 8.8320257 +1 -8.7698735 +1