Time stamp: Thu Mar 11 08:55:57 2021
Mercury dibromide (HgBr2)
2274 Mercury dibromide (HgBr2)
(Previous) Mercury bromide (HgBr) (ICSD 1405393)
(Back) Elements:
Hg 1
Br 2
(Z = 6)
(Periodic Table)
(Next) Mercury dichloride (HgCl2)
Unit Cell Parameters: a b c alpha beta gamma Volume Density Heat of Formation (Kcal/mol)
X-ray: 6.76 6.76 5.66 90.00 90.00 120.00 223.75 8.024 -32.6 calc'd using PM7
PM7: 6.71 6.71 6.17 90.44 89.59 120.26 239.67 7.491 -45.4 calc'd using PM7 (ref: 0.0)
PM6_D3H4: 8.67 9.34 4.83 99.22 116.88 101.05 328.54 5.465 -49.8 calc'd using PM6_D3H4
X-Ray PM7 PM6_D3H4
|
Calc'd on: Feb 26 2021 @ 06:31:29 |
Feb 24 2021 @ 07:30:44
ARC file |
Feb 25 2021 @ 19:49:00 |
X-Ray data set:
MERS=(1,1,2) CHARGE=0 OUTPUT THREADS=1 1SCF GRADIENTS
Mercury dibromide (HgBr2)
Hg 0.00000000 +1 0.0000000 +1 0.0000000 +1
Hg -0.90547870 +1 -2.6730434 +1 -2.7013642 +1
Hg -2.77279483 +1 0.8802447 +1 -2.7013642 +1
Br 0.14692451 +1 -0.1638174 +1 -2.5505664 +1
Br -1.06466196 +1 3.4010518 +1 -3.3058102 +1
Br 1.26779745 +1 -4.2003622 +1 -2.0925381 +1
Br -3.27565635 +1 4.7519129 +1 -0.9871852 +1
Br -2.12205393 +1 1.4848605 +1 -0.2266353 +1
Br -1.32254124 +1 -2.2316668 +1 -0.1727546 +1
Hg 4.71259481 +1 0.9706075 +1 -2.9786765 +1
Hg 3.80711611 +1 -1.7024359 +1 -5.6800407 +1
Hg 1.93979998 +1 1.8508522 +1 -5.6800407 +1
Br 4.85951932 +1 0.8067901 +1 -5.5292428 +1
Br 3.64793285 +1 4.3716593 +1 -6.2844867 +1
Br 5.98039226 +1 -3.2297547 +1 -5.0712146 +1
Br 1.43693846 +1 5.7225204 +1 -3.9658616 +1
Br 2.59054087 +1 2.4554680 +1 -3.2053118 +1
Br 3.39005357 +1 -1.2610593 +1 -3.1514311 +1
Tv 0.00000205 +1 6.4244324 +1 2.0934168 +1
Tv 3.23953184 +1 -4.7219965 +1 3.5866239 +1
Tv 9.42518962 +1 1.9412150 +1 -5.9573530 +1
Optimized PM7 data set:
MERS=(1,1,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Mercury dibromide (HgBr2)
H=-40.8 hr=crc
Hg -0.32265913 +1 -0.0107039 +1 0.1719197 +1
Hg -0.23429651 +1 -2.5067495 +1 -3.1139495 +1
Hg -3.69215496 +1 0.8003893 +1 -2.0886062 +1
Br -0.10611331 +1 -0.1465399 +1 -2.4550154 +1
Br -1.18987645 +1 3.3029674 +1 -3.2447798 +1
Br 0.95995377 +1 -4.2231260 +1 -1.8376910 +1
Br -3.63244964 +1 4.8646349 +1 -0.8064781 +1
Br -2.54948669 +1 1.4152217 +1 -0.0091466 +1
Br -1.79451537 +1 -2.2067001 +1 0.2451265 +1
Hg 4.80432730 +1 0.9610630 +1 -3.1155270 +1
Hg 4.86911141 +1 -1.5269292 +1 -6.4443156 +1
Hg 1.43173768 +1 1.7692298 +1 -5.3913633 +1
Br 4.97710838 +1 0.8294624 +1 -5.7688173 +1
Br 3.93268255 +1 4.2905223 +1 -6.5889128 +1
Br 6.06230984 +1 -3.2418816 +1 -5.1616245 +1
Br 1.46986367 +1 5.8328813 +1 -4.0989839 +1
Br 2.57740052 +1 2.3898703 +1 -3.3155717 +1
Br 3.34187660 +1 -1.2366660 +1 -3.0675426 +1
Tv 0.18176976 +1 6.4196336 +1 1.9547660 +1
Tv 3.10635549 +1 -4.7197199 +1 3.6090544 +1
Tv 10.24457604 +1 1.8166330 +1 -6.6169192 +1
Optimized PM6_D3H4 data set:
MERS=(1,1,2) CHARGE=0 EF OUTPUT THREADS=1 PM6-D3H4 GRADIENTS
Mercury dibromide (HgBr2) (PM6-D3H4)
Hg -0.10954369 +1 1.2385380 +1 -0.4009120 +1
Hg 0.82657010 +1 -2.5827068 +1 -2.7590615 +1
Hg -1.96057738 +1 3.1651588 +1 -3.9737952 +1
Br 1.28804116 +1 -0.7394481 +1 -0.9561782 +1
Br -1.28387198 +1 5.3873035 +1 -3.7246836 +1
Br 2.15402258 +1 -4.9120940 +1 -2.3788015 +1
Br -1.85692293 +1 5.6200934 +1 -0.0392178 +1
Br -1.94656428 +1 1.3222588 +1 -1.8118147 +1
Br 1.55910850 +1 -4.3603767 +1 1.3858354 +1
Hg 3.76776301 +1 1.4056415 +1 -3.3341417 +1
Hg 4.62203426 +1 -2.3883159 +1 -5.6844984 +1
Hg 1.88386901 +1 3.4786445 +1 -6.9350050 +1
Br 5.33942034 +1 -0.3470534 +1 -4.1401775 +1
Br 2.69268317 +1 5.6598045 +1 -6.7530112 +1
Br 5.81888413 +1 -4.7317863 +1 -5.3124075 +1
Br 1.81909061 +1 5.7131136 +1 -2.9426702 +1
Br 1.87589016 +1 1.4540066 +1 -4.5777411 +1
Br 5.24057409 +1 -4.0422370 +1 -1.4685102 +1
Tv -1.77038442 +1 7.1766043 +1 4.5219897 +1
Tv 3.55607608 +1 -5.4846692 +1 6.6663798 +1
Tv 7.61719986 +1 0.3471668 +1 -5.9484792 +1