Mercury bromide (HgBr) (ICSD 1405393)

Time stamp: Thu Mar 11 08:55:57 2021 Mercury bromide (HgBr) (ICSD 1405393)

2273 Mercury bromide (HgBr) (ICSD 1405393)

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(Back) Elements: Hg 1 Br 1 (Z = 16) (Periodic Table)
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                      Unit Cell Parameters:       a      b      c   alpha   beta  gamma   Volume  Density       Heat of Formation (Kcal/mol)
                                     X-ray:    11.19   4.66   4.66  90.00  90.00  90.00    243.41  7.654           -9.4 calc'd using PM7
                                       PM7:    10.47   5.48   4.99  90.79 101.69  85.19    279.56  6.664          -13.8 calc'd using PM7 (ref:     0.0)
                                  PM6_D3H4:    11.91  10.38   4.25  94.37 116.50  43.70    297.70  6.258          -54.2 calc'd using PM6_D3H4

                                  X-Ray                                             PM7                                            PM6_D3H4

Calc'd on: Feb 26 2021 @ 06:31:42 Feb 24 2021 @ 07:30:58 ARC file Feb 28 2021 @ 18:59:12

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

Optimized PM7 data set: MERS=(1,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF Mercury bromide (HgBr) (ICSD 1405393) H=-24.9 hr=crc Hg -0.18022796 +1 -0.1568667 +1 -0.1203599 +1 Hg -2.82453764 +1 -0.2899842 +1 -0.0063155 +1 Hg -5.07413236 +1 -4.0412891 +1 -0.0187213 +1 Hg 2.73688734 +1 -3.7660340 +1 -0.2433914 +1 Br 2.29680408 +1 -0.1035798 +1 -0.1381177 +1 Br -5.30933670 +1 -0.3504707 +1 0.0253235 +1 Br -2.60287053 +1 -3.9666957 +1 -0.1149719 +1 Br 0.25424108 +1 -3.8361484 +1 -0.2512763 +1 Hg -0.03990091 +1 3.8138576 +1 3.7641272 +1 Hg -2.68829741 +1 3.6241130 +1 3.7896636 +1 Hg -5.11408354 +1 -0.1943742 +1 3.7375668 +1 Hg 2.69502060 +1 0.0767381 +1 3.5500788 +1 Br 2.43196361 +1 3.7831824 +1 3.7113223 +1 Br -5.17251805 +1 3.4977776 +1 3.8167680 +1 Br -2.65779607 +1 -0.0116774 +1 3.6106284 +1 Br 0.20355237 +1 0.1263647 +1 3.5128343 +1 Hg -0.19322916 +1 3.2564711 +1 -3.6005138 +1 Hg -2.85349563 +1 3.3137839 +1 -3.6501560 +1 Hg -4.94213357 +1 -0.5139921 +1 -3.7605656 +1 Hg 2.88124948 +1 -0.3931864 +1 -3.8400018 +1 Br 2.29992167 +1 3.2362623 +1 -3.5660805 +1 Br -5.31381523 +1 3.1439715 +1 -3.5232868 +1 Br -2.45490219 +1 -0.3828705 +1 -3.7375071 +1 Br 0.41095239 +1 -0.3703050 +1 -3.7561849 +1 Hg -0.45880999 +1 7.1118319 +1 0.2206791 +1 Hg -3.11957281 +1 7.1619818 +1 0.1399101 +1 Hg -5.03935297 +1 3.4134415 +1 0.0922394 +1 Hg 2.78469091 +1 3.5874605 +1 0.0299128 +1 Br 2.01987038 +1 7.2029002 +1 0.1941440 +1 Br -5.59913359 +1 7.1009168 +1 0.2026627 +1 Br -2.55469235 +1 3.4655826 +1 0.0494747 +1 Br 0.30757191 +1 3.5245421 +1 0.0420760 +1 Tv 10.46954239 +1 0.2918458 +1 -0.1849768 +1 Tv 0.83264086 +1 7.8670877 +1 7.5741244 +1 Tv -2.33598157 +1 6.7638470 +1 -6.9687579 +1

Optimized PM6_D3H4 data set: MERS=(1,2,2) CHARGE=0 EF OUTPUT THREADS=1 PM6-D3H4 GRADIENTS Mercury bromide (HgBr) (ICSD 1405393) (PM6-D3H4) H=-24.9 hr=crc Hg -1.16421814 +1 0.6630256 +1 -0.7597994 +1 Hg -2.23040242 +1 -1.3699922 +1 -1.3620607 +1 Hg -5.78050800 +1 -7.6137787 +1 -3.4406074 +1 Hg 1.47560387 +1 -3.4748881 +1 -1.0840476 +1 Br -0.09645488 +1 2.6683580 +1 0.4153649 +1 Br -3.30980338 +1 -3.3575272 +1 -2.4725993 +1 Br -4.68859322 +1 -5.6572024 +1 -2.2659062 +1 Br 0.34479555 +1 -5.3502232 +1 -2.4002877 +1 Hg 2.15808832 +1 6.9517201 +1 8.6761707 +1 Hg 0.22799146 +1 7.1526088 +1 4.8967130 +1 Hg -3.76338730 +1 0.4260745 +1 2.2653016 +1 Hg 3.63202164 +1 4.6903155 +1 4.8341683 +1 Br 3.54462645 +1 8.7876456 +1 9.7488409 +1 Br -0.91762687 +1 4.3359251 +1 4.1023963 +1 Br -2.66482657 +1 2.2212088 +1 3.5362215 +1 Br 1.03975996 +1 0.1376322 +1 3.8027062 +1 Hg -2.31072499 +1 2.9918714 +1 -4.2528403 +1 Hg -3.38076503 +1 0.8438140 +1 -4.7305963 +1 Hg -6.96638580 +1 -5.2802992 +1 -6.8968189 +1 Hg 0.28239618 +1 -1.1104336 +1 -4.5145729 +1 Br 1.15204577 +1 4.9837169 +1 0.2469330 +1 Br -4.50828017 +1 -1.0917216 +1 -5.8917751 +1 Br -5.80818437 +1 -3.3107652 +1 -5.6656712 +1 Br -0.77276613 +1 -3.0474536 +1 -5.7580238 +1 Hg 0.95575508 +1 9.2572419 +1 5.2166052 +1 Hg -0.95292608 +1 9.5597871 +1 1.4491866 +1 Hg -4.88125694 +1 2.8255430 +1 -0.9855279 +1 Hg 2.42553212 +1 6.8316286 +1 1.4604423 +1 Br 2.26052818 +1 11.0828356 +1 6.4073529 +1 Br -2.43762228 +1 7.3674504 +1 -0.2788480 +1 Br -3.92358693 +1 4.8841853 +1 -0.0832011 +1 Br -1.80747296 +1 5.6039696 +1 1.8772490 +1 Tv 9.36525039 +1 3.8814276 +1 6.2453661 +1 Tv 4.32072354 +1 16.4405672 +1 11.9322714 +1 Tv -2.26311605 +1 4.6614784 +1 -6.7289831 +1