Time stamp: Thu Mar 11 08:55:57 2021
Indium (In) (ICSD 1711679)
1563 Indium (In) (ICSD 1711679)
(Previous) (18-Crown-6)-potassium bis(pyridine)-tetrakis(isothiocyanato)-indium(iii) pyridine solvate (YUXXIY)
(Back) Elements:
In 1
(Z = 54)
(Periodic Table)
(Next) Indium trichloride (InCl3) (ICSD 1300752)
Unit Cell Parameters: a b c alpha beta gamma Volume Density Heat of Formation (Kcal/mol)
X-ray: 4.95 3.25 3.25 90.00 90.00 90.00 52.29 7.293 3.4 calc'd using PM7
PM7: 4.36 3.03 3.05 90.90 90.40 90.17 40.26 9.471 -16.8 calc'd using PM7 (ref: 0.0)
PM6_D3H4: 5.67 4.65 4.49 102.10 94.61 103.37 111.27 3.427 33.3 calc'd using PM6_D3H4
X-Ray PM7 PM6_D3H4
|
Calc'd on: Feb 25 2021 @ 22:12:24 |
Feb 23 2021 @ 22:37:47
ARC file |
Feb 25 2021 @ 05:56:27 |
For X-Ray structure, contact the ICSD: https://icsd.fiz-karlsruhe.de/search/index.xhtml/
Optimized PM7 data set:
MERS=(3,3,3) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Indium (In) (ICSD 1711679)
h=0 hr=element
In 0.47473348 +1 0.1888457 +1 -0.0423415 +1
In -2.58720182 +1 0.1084232 +1 -0.0282021 +1
In 3.73726565 +1 3.0600466 +1 0.0006044 +1
In 0.63764127 +1 3.1978054 +1 0.0071155 +1
In 6.92851473 +1 6.0526164 +1 -0.0271696 +1
In 3.87611522 +1 6.1675415 +1 -0.0362125 +1
In 1.95645241 +1 -1.4377241 +1 -2.1391684 +1
In -1.07615823 +1 -1.3466044 +1 -2.1690889 +1
In 5.10725391 +1 1.5975794 +1 -2.1903980 +1
In 2.08185045 +1 1.5270424 +1 -2.1899957 +1
In 8.35431313 +1 4.4526678 +1 -2.1812897 +1
In 5.25611973 +1 4.6160559 +1 -2.1608894 +1
In 3.43878259 +1 -3.0531497 +1 -4.3139121 +1
In 0.33126906 +1 -2.8738941 +1 -4.3154050 +1
In 6.60059852 +1 -0.0635980 +1 -4.3451511 +1
In 3.54540164 +1 0.0632015 +1 -4.3359881 +1
In 9.73678207 +1 3.0000518 +1 -4.3490369 +1
In 6.71653620 +1 2.9061149 +1 -4.3648776 +1
In 1.91618675 +1 -1.4887625 +1 2.1749838 +1
In -1.11318549 +1 -1.3425722 +1 2.1667081 +1
In 5.09983987 +1 1.4731105 +1 2.1188122 +1
In 2.13193782 +1 1.6688204 +1 2.1603790 +1
In 8.33170257 +1 4.5023892 +1 2.1821680 +1
In 5.38983728 +1 4.5905050 +1 2.1658935 +1
In 3.36639580 +1 -3.0125009 +1 0.0368092 +1
In 0.42749204 +1 -2.9105728 +1 0.0207668 +1
In 6.53486645 +1 -0.0612010 +1 0.0139895 +1
In 3.54379598 +1 0.0730574 +1 -0.0257926 +1
In 9.74404946 +1 2.8686855 +1 -0.0677039 +1
In 6.81192763 +1 3.0805540 +1 -0.0073391 +1
In 4.81810907 +1 -4.6226798 +1 -2.2127703 +1
In 1.85975931 +1 -4.4150839 +1 -2.1595129 +1
In 8.00591509 +1 -1.6063923 +1 -2.1123144 +1
In 5.05845311 +1 -1.5156600 +1 -2.1299412 +1
In 11.17964224 +1 1.3253138 +1 -2.1539278 +1
In 8.15065471 +1 1.4627543 +1 -2.1925355 +1
In 3.45224140 +1 -2.9341026 +1 4.3481767 +1
In 0.30092965 +1 -2.9829662 +1 4.3686213 +1
In 6.59816668 +1 -0.0705771 +1 4.2869345 +1
In 3.62193240 +1 0.0491825 +1 4.2696371 +1
In 9.83505890 +1 2.8870170 +1 4.2608880 +1
In 6.76020301 +1 3.0299085 +1 4.3128070 +1
In 4.87728425 +1 -4.6101693 +1 2.1156312 +1
In 1.80489322 +1 -4.4653962 +1 2.1633319 +1
In 8.09848919 +1 -1.5356124 +1 2.1932812 +1
In 4.94343584 +1 -1.5342222 +1 2.2009619 +1
In 11.22836976 +1 1.3507147 +1 2.1244222 +1
In 8.25452648 +1 1.4572631 +1 2.1151308 +1
In 6.30983599 +1 -6.1688970 +1 0.0053234 +1
In 3.32287745 +1 -6.0336673 +1 -0.0138821 +1
In 9.49793804 +1 -3.2147478 +1 -0.0465847 +1
In 6.44147508 +1 -3.0813198 +1 0.0202348 +1
In 12.70568840 +1 -0.1425180 +1 0.0410048 +1
In 9.55850999 +1 -0.1656891 +1 0.0290544 +1
Tv 9.58027771 +1 8.9073481 +1 -0.0318348 +1
Tv 4.31664677 +1 -4.7066070 +1 -6.4690332 +1
Tv 4.32598428 +1 -4.7240984 +1 6.5245338 +1
Optimized PM6_D3H4 data set:
MERS=(3,3,3) CHARGE=0 EF OUTPUT THREADS=1 PM6-D3H4 GRADIENTS
Indium (In) (ICSD 1711679) (PM6-D3H4)
In -0.35966118 +1 2.3089557 +1 -0.2253022 +1
In -4.49516186 +1 -0.1114628 +1 -0.1436510 +1
In 2.62110625 +1 5.3023594 +1 3.3096146 +1
In 0.06303483 +1 5.6074328 +1 1.6982958 +1
In 6.63237933 +1 9.5444154 +1 1.2818378 +1
In 4.16845006 +1 9.0293941 +1 -1.8410857 +1
In 0.00860140 +1 -1.3914907 +1 -4.5376234 +1
In -2.91791936 +1 -1.1230674 +1 -5.3701472 +1
In 4.71842027 +1 0.6279499 +1 -0.8170537 +1
In 1.75224692 +1 2.4175214 +1 -2.4634038 +1
In 8.87581548 +1 8.8886291 +1 -1.8473837 +1
In 6.50331726 +1 8.2705193 +1 -3.6684930 +1
In 1.84218789 +1 -4.7677958 +1 -4.0565144 +1
In -0.66805195 +1 -5.3675400 +1 -5.6941069 +1
In 7.68416543 +1 0.7952533 +1 -7.9157646 +1
In 0.98321893 +1 -1.9315510 +1 -7.3761851 +1
In 13.96279542 +1 5.2097552 +1 -6.5940381 +1
In 8.23095334 +1 5.9940939 +1 -6.3953804 +1
In 1.76472006 +1 -3.4378330 +1 2.5975694 +1
In -1.05279562 +1 -1.3047373 +1 1.2049610 +1
In 3.79984763 +1 1.8080411 +1 4.2884616 +1
In 1.02748637 +1 3.9851649 +1 5.6023767 +1
In 8.40749484 +1 5.2645998 +1 0.5294398 +1
In 6.34508704 +1 6.6685296 +1 2.3056751 +1
In 3.57619235 +1 -4.3316566 +1 0.4106180 +1
In 0.09916670 +1 -3.1841500 +1 -0.9538567 +1
In 6.27685791 +1 -0.7995001 +1 2.3033829 +1
In 1.81555570 +1 1.8036758 +1 1.8990491 +1
In 10.26209839 +1 3.2623289 +1 -0.8468271 +1
In 6.02099549 +1 2.1843342 +1 1.4103892 +1
In 5.14480756 +1 -5.8941568 +1 -1.9042661 +1
In 0.39917338 +1 -6.9276645 +1 -2.4227185 +1
In 6.37777456 +1 -0.5364508 +1 -4.1109970 +1
In 3.68840410 +1 -1.3512450 +1 -2.9196674 +1
In 15.28860608 +1 4.2410357 +1 -4.0525796 +1
In 9.10584122 +1 0.2886803 +1 -5.2411242 +1
In 3.00709386 +1 -3.7187471 +1 6.6344972 +1
In -0.78785206 +1 -4.1221308 +1 6.5566352 +1
In 8.52451161 +1 -1.0969982 +1 5.4850073 +1
In 3.11098668 +1 -0.9440785 +1 5.3290792 +1
In 10.01687113 +1 5.8547172 +1 5.7016853 +1
In 8.68982842 +1 1.7230276 +1 4.2946510 +1
In 3.04155360 +1 -8.3796804 +1 -0.0102495 +1
In 0.97783933 +1 -7.1026349 +1 1.7565434 +1
In 8.30009911 +1 -3.9947183 +1 6.3642441 +1
In 5.04654985 +1 -4.0982629 +1 4.3143573 +1
In 12.45011580 +1 2.7102301 +1 3.5310048 +1
In 9.86165972 +1 0.3627626 +1 1.8043212 +1
In 6.87829524 +1 -8.4542021 +1 1.0497608 +1
In 5.09361673 +1 -9.7799796 +1 -2.0854337 +1
In 10.92035873 +1 -4.6156076 +1 0.5347533 +1
In 7.17777679 +1 -3.7090658 +1 2.1504097 +1
In 13.43115184 +1 -1.5592384 +1 0.5221967 +1
In 10.76157048 +1 -0.8648707 +1 -0.8287013 +1
Tv 11.39917449 +1 12.5923867 +1 0.5595753 +1
Tv 4.87638431 +1 -8.3163290 +1 -10.0625001 +1
Tv 4.54235109 +1 -6.0664502 +1 11.1225961 +1