Time stamp: Thu Mar 11 08:55:57 2021
Potassium perbromate KBrO4) (ICSD 15222)
1189 Potassium perbromate KBrO4) (ICSD 15222)
(Previous) Potassium bromate (KBrO3) (ICSD 47173)
(Back) Elements:
K 1
Br 1
O 4
(Z = 4)
(Periodic Table)
(Next) Copper(i) bromide (CuBr)
Unit Cell Parameters: a b c alpha beta gamma Volume Density Heat of Formation (Kcal/mol)
X-ray: 7.49 2.96 8.93 90.00 90.00 90.00 197.96 3.070 -61.6 calc'd using PM7
PM7: 7.39 3.58 7.76 89.83 90.88 105.37 197.76 3.073 -108.4 calc'd using PM7 (ref: 0.0)
PM6_D3H4: 7.04 3.50 7.00 89.50 90.11 89.92 172.59 3.521 -41.3 calc'd using PM6_D3H4
X-Ray PM7 PM6_D3H4
|
Calc'd on: Feb 26 2021 @ 05:01:16 |
Feb 24 2021 @ 15:26:47
ARC file |
Feb 26 2021 @ 07:29:20 |
For X-Ray structure, contact the ICSD: https://icsd.fiz-karlsruhe.de/search/index.xhtml/
Optimized PM7 data set:
MERS=(1,2,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Potassium perbromate KBrO4) (ICSD 15222)
h=-68.8 hr=crc
K 0.46549631 +1 -0.2953868 +1 -0.0058029 +1
K -3.21767501 +1 0.9737135 +1 0.3061347 +1
K -4.03257392 +1 -2.7302778 +1 1.2708624 +1
K -0.35213470 +1 -4.0005263 +1 0.9524584 +1
Br -2.15743644 +1 -2.3486657 +1 -2.2564366 +1
Br -6.60262301 +1 -1.0523705 +1 -1.2996610 +1
Br -1.42375368 +1 -0.6664012 +1 3.5152757 +1
Br 3.02309164 +1 -1.9688016 +1 2.5722724 +1
O -1.04946261 +1 -3.2907681 +1 -3.3889855 +1
O -5.39743631 +1 -0.8869958 +1 -0.2531190 +1
O -2.52482536 +1 0.2743770 +1 4.6515366 +1
O 1.80516655 +1 -2.1336319 +1 1.5411223 +1
O -3.55155766 +1 -3.1730077 +1 -2.9224217 +1
O -7.71284420 +1 -0.1223295 +1 -0.1631760 +1
O -0.02715360 +1 0.1572475 +1 4.1782069 +1
O 4.12564269 +1 -2.8935508 +1 1.4300919 +1
O -2.65882451 +1 -1.6774875 +1 -0.8874919 +1
O -6.29387325 +1 0.1567084 +1 -2.3213481 +1
O -1.44543174 +1 -1.9519796 +1 4.4864863 +1
O 3.44387955 +1 -0.3492982 +1 1.7385764 +1
O -0.93849187 +1 -1.3350185 +1 2.1390645 +1
O 2.72800104 +1 -3.1783299 +1 3.5954987 +1
O -2.12956704 +1 -1.0646462 +1 -3.2304915 +1
O -7.02452868 +1 -2.6723075 +1 -0.4661396 +1
Tv 2.30839570 +1 4.1879720 +1 5.6314134 +1
Tv 0.07603494 +1 4.3033055 +1 -5.7204833 +1
Tv 7.29067659 +1 -2.1483788 +1 -1.5478477 +1
Optimized PM6_D3H4 data set:
MERS=(1,2,1) CHARGE=0 EF OUTPUT THREADS=1 PM6-D3H4 GRADIENTS
Potassium perbromate KBrO4) (ICSD 15222) (PM6-D3H4)
h=-68.8 hr=crc
K 0.34542955 +1 0.9051280 +1 -0.1230895 +1
K -3.05965572 +1 1.4743537 +1 0.4439871 +1
K -4.07131059 +1 -3.9230325 +1 1.4329488 +1
K -0.66884251 +1 -4.4848276 +1 0.8540837 +1
Br -2.41447816 +1 -1.7569213 +1 -1.6033816 +1
Br -5.72318356 +1 -0.9955142 +1 -0.7783217 +1
Br -1.30987486 +1 -1.2651557 +1 2.9165056 +1
Br 1.99411511 +1 -2.0485681 +1 2.0935219 +1
O -0.83130089 +1 -2.3597754 +1 -2.1551853 +1
O -3.97340433 +1 -1.1627508 +1 -0.9934740 +1
O -2.89828754 +1 -0.6878028 +1 3.4952284 +1
O 0.24001317 +1 -1.8599396 +1 2.2852564 +1
O -3.08891124 +1 -2.2681481 +1 -2.8791440 +1
O -5.56296143 +1 -0.1444854 +1 0.4632540 +1
O -0.63122664 +1 -0.7924731 +1 4.2038613 +1
O 1.84154179 +1 -2.8152389 +1 0.7946135 +1
O -2.36859677 +1 -2.7840509 +1 -0.4579908 +1
O -5.83565216 +1 -0.3961465 +1 -2.1880858 +1
O -1.91961238 +1 -2.6436823 +1 2.6784946 +1
O 2.11670315 +1 -0.5139694 +1 2.1057387 +1
O -1.35129200 +1 -0.1868312 +1 1.8174125 +1
O 2.06231408 +1 -2.7633801 +1 3.4506679 +1
O -1.81582676 +1 -0.3651723 +1 -1.4105403 +1
O -5.83208135 +1 -2.5320872 +1 -0.7017186 +1
Tv 1.99857348 +1 6.0316257 +1 3.0310043 +1
Tv -0.61566723 +1 3.3025968 +1 -6.1420961 +1
Tv 6.67788270 +1 -1.4617665 +1 -1.5246769 +1