Time stamp: Thu Mar 11 08:55:57 2021
Tungsten oxide tetrachloride (WOCl4) (ICSD 25519)
2105 Tungsten oxide tetrachloride (WOCl4) (ICSD 25519)
(Previous) Tungsten dioxide (WO2) (ICSD 80829)
(Back) Elements:
W 1
O 1
Cl 4
(Z = 4)
(Periodic Table)
(Next) Tungsten oxide tetrafluoride (WOF4) (ICSD 10393)
Unit Cell Parameters: a b c alpha beta gamma Volume Density Heat of Formation (Kcal/mol)
X-ray: 4.00 8.48 8.48 90.00 90.00 90.00 287.28 3.950 -138.3 calc'd using PM7
PM7: 3.96 6.92 6.97 89.71 89.81 89.91 190.90 5.944 -184.4 calc'd using PM7 (ref: 0.0)
PM6_D3H4: 3.88 12.82 11.35 100.94 92.37 92.03 552.73 2.053 -167.7 calc'd using PM6_D3H4
X-Ray PM7 PM6_D3H4
|
Calc'd on: Feb 26 2021 @ 03:34:52 |
Feb 25 2021 @ 05:00:13
ARC file |
Feb 27 2021 @ 17:43:35 |
For X-Ray structure, contact the ICSD: https://icsd.fiz-karlsruhe.de/search/index.xhtml/
Optimized PM7 data set:
MERS=(2,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Tungsten oxide tetrachloride (WOCl4) (ICSD 25519)
h=-160.4 hr=jannaf
W -0.49514871 +1 0.2207070 +1 -0.0484181 +1
W -5.82194072 +1 0.0958117 +1 0.0308352 +1
O -1.20640476 +1 -1.6315268 +1 -0.0696454 +1
O -6.53483448 +1 -1.7487686 +1 0.0081454 +1
Cl 1.42669911 +1 -0.5192891 +1 -1.0976656 +1
Cl -2.43683777 +1 0.9294849 +1 0.9856533 +1
Cl -1.48000196 +1 0.5995917 +1 -2.1083937 +1
Cl 0.47771383 +1 -0.1881656 +1 2.0101969 +1
Cl -3.88500784 +1 -0.6224442 +1 -1.0062994 +1
Cl -7.74660659 +1 0.8312429 +1 1.0790838 +1
Cl -6.79347806 +1 0.4999571 +1 -2.0302280 +1
Cl -4.83897931 +1 -0.2880323 +1 2.0891543 +1
W 0.92769486 +1 3.9152016 +1 -0.0102865 +1
W -4.39851657 +1 3.7893848 +1 0.0637511 +1
O 0.21319146 +1 2.0643807 +1 -0.0304564 +1
O -5.11038576 +1 1.9456792 +1 0.0472594 +1
Cl 2.85030523 +1 3.1784059 +1 -1.0582590 +1
Cl -1.01162534 +1 4.6216904 +1 1.0297175 +1
Cl -0.06047834 +1 4.2898018 +1 -2.0689960 +1
Cl 1.89956454 +1 3.5047759 +1 2.0477203 +1
Cl -2.46200967 +1 3.0794637 +1 -0.9755048 +1
Cl -6.32802273 +1 4.5188766 +1 1.1073426 +1
Cl -5.37347478 +1 4.1935358 +1 -1.9955806 +1
Cl -3.41619732 +1 3.4067624 +1 2.1224129 +1
Tv 2.84231962 +1 7.3902732 +1 0.0812410 +1
Tv 4.48404176 +1 -1.6577707 +1 -5.0030618 +1
Tv 4.71591064 +1 -1.8419495 +1 4.7875983 +1
Optimized PM6_D3H4 data set:
MERS=(2,1,1) CHARGE=0 EF OUTPUT THREADS=1 PM6-D3H4 GRADIENTS
Tungsten oxide tetrachloride (WOCl4) (ICSD 25519) (PM6-D3H4)
h=-160.4 hr=jannaf
W 0.58121968 +1 0.0797898 +1 -0.0265117 +1
W -6.59810608 +1 0.2499770 +1 0.0449847 +1
O 0.04921068 +1 -1.7803703 +1 -0.2486155 +1
O -7.05111181 +1 -1.6339370 +1 0.2399112 +1
Cl 2.66300390 +1 -0.5071271 +1 -1.0133076 +1
Cl -1.34590433 +1 0.6402486 +1 1.1859720 +1
Cl -0.52694713 +1 0.4014996 +1 -2.1200743 +1
Cl 1.62483930 +1 -0.2092726 +1 2.0787780 +1
Cl -4.61871312 +1 -0.3183355 +1 -1.0927009 +1
Cl -8.68814819 +1 0.8622815 +1 0.9650876 +1
Cl -7.59539139 +1 0.5345223 +1 -2.0804100 +1
Cl -5.59507244 +1 -0.0354557 +1 2.2028770 +1
W 1.63342503 +1 3.8095311 +1 -0.0370744 +1
W -5.55428097 +1 3.9811034 +1 0.0364765 +1
O 1.11028085 +1 1.9459206 +1 -0.2501610 +1
O -5.97404728 +1 2.0888567 +1 0.2338055 +1
Cl 3.69141968 +1 3.2213719 +1 -1.0746787 +1
Cl -0.27951186 +1 4.3689010 +1 1.1996926 +1
Cl 0.47303421 +1 4.1405739 +1 -2.0994793 +1
Cl 2.70239469 +1 3.5203047 +1 2.0539935 +1
Cl -3.63972723 +1 3.4378132 +1 -1.2183315 +1
Cl -7.60409913 +1 4.5680006 +1 1.0592419 +1
Cl -6.67253433 +1 4.2919927 +1 -2.0245401 +1
Cl -4.45570420 +1 3.6800974 +1 2.1455705 +1
Tv 2.12551891 +1 7.4518456 +1 -0.0179452 +1
Tv 7.40041874 +1 -2.6079227 +1 -10.1428238 +1
Tv 7.07323592 +1 -2.4847469 +1 8.5231648 +1