Time stamp: Thu Mar 11 08:55:57 2021
Potassium iodate (cubic) (KIO3) (ICSD 28545)
1694 Potassium iodate (cubic) (KIO3) (ICSD 28545)
(Previous) Phosphonium iodide (PH4I)
(Back) Elements:
K 1
I 1
O 3
(Z = 8)
(Periodic Table)
(Next) Potassium iodate (hexagonal) (KIO3) (ICSD 97995)
Unit Cell Parameters: a b c alpha beta gamma Volume Density Heat of Formation (Kcal/mol)
X-ray: 8.94 8.94 8.94 90.00 90.00 90.00 714.04 3.981 -6.0 calc'd using PM7
PM7: 9.57 9.54 9.51 84.92 84.78 84.98 857.78 3.314 -81.7 calc'd using PM7 (ref: 0.0)
PM6_D3H4: 7.93 7.93 7.93 90.04 89.98 90.01 499.42 5.692 -202.3 calc'd using PM6_D3H4
X-Ray PM7 PM6_D3H4
|
Calc'd on: Feb 26 2021 @ 05:03:07 |
Feb 24 2021 @ 15:18:45
ARC file |
Feb 26 2021 @ 07:16:12 |
For X-Ray structure, contact the ICSD: https://icsd.fiz-karlsruhe.de/search/index.xhtml/
Optimized PM7 data set:
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Potassium iodate (cubic) (KIO3) (ICSD 28545)
h=-119 hr=dean
K 0.28865778 +1 0.1249511 +1 0.0631053 +1
K -8.69153262 +1 0.0472025 +1 0.1120597 +1
K -4.92784522 +1 -3.7767488 +1 0.0865339 +1
K -5.57683165 +1 1.7202446 +1 3.2811338 +1
K -5.78528962 +1 1.7775128 +1 -3.3173476 +1
K -1.97748115 +1 3.6774256 +1 -0.0463540 +1
K -2.62535372 +1 -2.0696511 +1 -3.1134896 +1
K -2.71526940 +1 -1.7827799 +1 3.1797754 +1
I 5.03704462 +1 0.1756040 +1 -0.2093956 +1
I -0.85432754 +1 -3.6883583 +1 0.1132366 +1
I -1.00543714 +1 1.6072302 +1 -3.2883184 +1
I -0.93902909 +1 1.9657983 +1 3.4012401 +1
I -3.95630599 +1 0.0864258 +1 -0.1462796 +1
I 2.09671759 +1 3.7416415 +1 -0.0178291 +1
I 2.07941815 +1 -1.9658724 +1 3.1783076 +1
I 2.02495369 +1 -1.8219907 +1 -2.9959859 +1
O 2.40823291 +1 -0.7645693 +1 -1.5819925 +1
O 0.03685992 +1 -2.3936371 +1 1.0030173 +1
O -0.30138206 +1 2.1457360 +1 -1.6895015 +1
O -2.56884330 +1 0.7218479 +1 0.8338486 +1
O 3.47415082 +1 -1.4172153 +1 2.1535102 +1
O -0.09600017 +1 -3.5055537 +1 -1.5202036 +1
O -3.58144542 +1 0.8276291 +1 -1.7481770 +1
O -0.23989740 +1 3.0380096 +1 2.0965766 +1
O 2.99428100 +1 2.2946002 +1 0.5834782 +1
O -3.24590815 +1 -1.5710174 +1 -0.4436889 +1
O -0.57913873 +1 -0.1439777 +1 -3.1655150 +1
O 0.45191550 +1 0.8115326 +1 3.5008507 +1
O -6.58752325 +1 -0.8595599 +1 -1.5264170 +1
O -3.06617457 +1 1.1726045 +1 -5.4582568 +1
O -3.23764544 +1 -5.2857614 +1 -1.5791487 +1
O 0.41921465 +1 -3.0425761 +1 -5.6048804 +1
O -5.52115945 +1 -1.4628776 +1 2.2337563 +1
O -3.02644506 +1 0.2828106 +1 4.9066435 +1
O -0.49905088 +1 -2.7446310 +1 4.7282916 +1
O -3.17518452 +1 -4.4075483 +1 2.2391859 +1
O -6.00040504 +1 2.2105417 +1 0.6184322 +1
O -0.27186000 +1 5.8785189 +1 -0.5898313 +1
O -3.53671405 +1 3.6384491 +1 3.2227064 +1
O -2.61348848 +1 4.3756037 +1 -2.9758587 +1
Tv 6.01391668 +1 3.8759839 +1 6.3509166 +1
Tv 5.89358307 +1 3.6480536 +1 -6.5501614 +1
Tv 6.02111050 +1 -7.3590102 +1 0.0926408 +1
Optimized PM6_D3H4 data set:
MERS=(1,1,1) CHARGE=0 EF OUTPUT THREADS=1 PM6-D3H4 GRADIENTS
Potassium iodate (cubic) (KIO3) (ICSD 28545) (PM6-D3H4)
h=-119 hr=dean
K -0.16711034 +1 -0.0050259 +1 -0.0038023 +1
K -7.03510773 +1 -0.0066161 +1 -0.0077459 +1
K -4.74661449 +1 -3.2440696 +1 -0.0042188 +1
K -4.74701098 +1 1.6130414 +1 2.7964226 +1
K -4.74734242 +1 1.6123610 +1 -2.8104590 +1
K -2.45716849 +1 3.2315188 +1 -0.0077302 +1
K -2.45578405 +1 -1.6257504 +1 -2.8072504 +1
K -2.45615634 +1 -1.6241393 +1 2.8014728 +1
I 3.26452263 +1 -0.0048610 +1 -0.0001432 +1
I -1.31073468 +1 -3.2434815 +1 -0.0010648 +1
I -1.31343712 +1 1.6135047 +1 -2.8111784 +1
I -1.31123411 +1 1.6136493 +1 2.7996844 +1
I -3.59960542 +1 -0.0059490 +1 -0.0048317 +1
I 0.97512156 +1 3.2330230 +1 -0.0057072 +1
I 0.97711828 +1 -1.6252553 +1 2.8047200 +1
I 0.97660983 +1 -1.6239853 +1 -2.8066167 +1
O 2.12193711 +1 -0.8146029 +1 -1.4022870 +1
O -0.16783031 +1 -2.4352764 +1 1.4008117 +1
O -0.16847780 +1 2.4226618 +1 -1.4080871 +1
O -2.45501167 +1 0.8035538 +1 1.3988366 +1
O 2.11986127 +1 -0.8163817 +1 1.4029574 +1
O -0.16590143 +1 -2.4328420 +1 -1.4058014 +1
O -2.45655326 +1 0.8040537 +1 -1.4092034 +1
O -0.16904367 +1 2.4227720 +1 1.3973686 +1
O 2.11918233 +1 1.6145444 +1 -0.0021063 +1
O -2.45494760 +1 -1.6251648 +1 -0.0012917 +1
O -0.16910986 +1 -0.0034863 +1 -2.8104592 +1
O -0.16483799 +1 -0.0065918 +1 2.8004146 +1
O -4.74490183 +1 -0.8151858 +1 -1.4065253 +1
O -2.45851480 +1 0.8023946 +1 -4.2141553 +1
O -2.45573483 +1 -4.0533354 +1 -1.4007142 +1
O -0.16855908 +1 -2.4338308 +1 -4.2086309 +1
O -4.74635261 +1 -0.8148887 +1 1.3969104 +1
O -2.45660156 +1 0.8054746 +1 4.2002714 +1
O -0.16832301 +1 -2.4345359 +1 4.2059520 +1
O -2.45726090 +1 -4.0527264 +1 1.4012875 +1
O -4.74461602 +1 1.6124910 +1 -0.0068717 +1
O -0.17010902 +1 4.8508458 +1 -0.0064621 +1
O -2.45646521 +1 3.2320064 +1 2.7959005 +1
O -2.45781103 +1 3.2314357 +1 -2.8159194 +1
Tv 4.57843263 +1 3.2422052 +1 5.6103968 +1
Tv 4.57980926 +1 3.2381397 +1 -5.6110271 +1
Tv 4.58110833 +1 -6.4777519 +1 0.0081986 +1