2027 Tungsten oxide tetrachloride (WOCl4) (ICSD 25519)
(Previous) Dichloro-oxo-(N,N',N''-trimethyl-1,4,7-triazacyclononane-N,N',N'')-tungsten(v) hexafluorophosphate (DIBVEP)
(Back) Elements:
W 1
O 1
Cl 4
(Z = 4)
(Periodic Table)
(Next) Tungsten(vi) hexachloride (WCl6) (ICSD 2365)
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 -166.7 calc'd using PM7
PM7: 3.96 6.90 6.99 89.56 89.79 89.83 190.76 5.948 -183.4 calc'd using PM7 (ref: -160.4)
PM6: 3.87 12.81 11.31 100.99 92.28 91.98 550.11 2.063 -164.7 calc'd using PM6
X-Ray PM7 PM6
For X-Ray structure, contact the ICSD: https://icsd.fiz-karlsruhe.de/search/index.xhtml/
Optimized PM7 data set:
MERS=(2,1,1) GNORM=4
Tungsten oxide tetrachloride (WOCl4) (ICSD 25519)
h=-160.4 hr=jannaf
W -0.49137288 +1 0.22908335 +1 -0.04227540 +1
W -5.82297689 +1 0.09462742 +1 0.02629051 +1
O -1.20466720 +1 -1.62513115 +1 -0.06153030 +1
O -6.53754868 +1 -1.74943929 +1 -0.00086143 +1
Cl 1.42876362 +1 -0.51229666 +1 -1.08998491 +1
Cl -2.43494649 +1 0.92970624 +1 0.98653988 +1
Cl -1.48385689 +1 0.60115322 +1 -2.10056205 +1
Cl 0.48242022 +1 -0.20063068 +1 2.01228103 +1
Cl -3.88933018 +1 -0.63041321 +1 -1.00707664 +1
Cl -7.74940890 +1 0.82620593 +1 1.06986974 +1
Cl -6.81629322 +1 0.50498938 +1 -2.02265274 +1
Cl -4.84402745 +1 -0.29055251 +1 2.08759364 +1
W 0.93181888 +1 3.92105769 +1 -0.00547636 +1
W -4.40377563 +1 3.78824123 +1 0.05831326 +1
O 0.22951503 +1 2.06309947 +1 -0.01540995 +1
O -5.09717788 +1 1.93681934 +1 0.03695675 +1
Cl 2.85198682 +1 3.17175595 +1 -1.04782443 +1
Cl -1.00883009 +1 4.61823226 +1 1.03300077 +1
Cl -0.06221180 +1 4.28120281 +1 -2.06407361 +1
Cl 1.91122703 +1 3.51091863 +1 2.04991233 +1
Cl -2.46335481 +1 3.07997587 +1 -0.97621626 +1
Cl -6.33055668 +1 4.51384580 +1 1.10313284 +1
Cl -5.38482441 +1 4.18513830 +1 -1.99880103 +1
Cl -3.41377329 +1 3.40281798 +1 2.11442068 +1
Tv 2.84161924 +1 7.38643091 +1 0.07431940 +1
Tv 4.47116171 +1 -1.64847838 +1 -4.98397670 +1
Tv 4.74356850 +1 -1.84589223 +1 4.79221746 +1
Optimized PM6 data set:
PM6 MERS=(2,1,1) GNORM=4
Tungsten oxide tetrachloride (WOCl4) (ICSD 25519)
h=-160.4 hr=jannaf
W 0.58021294 +1 0.07694044 +1 -0.02709641 +1
W -6.59741222 +1 0.24877458 +1 0.04340880 +1
O 0.04765376 +1 -1.77948879 +1 -0.25180297 +1
O -7.05301947 +1 -1.63352149 +1 0.23473392 +1
Cl 2.66426310 +1 -0.50702283 +1 -1.01139207 +1
Cl -1.34129202 +1 0.64247059 +1 1.19032780 +1
Cl -0.52608207 +1 0.40089691 +1 -2.12290755 +1
Cl 1.62743660 +1 -0.20689420 +1 2.07709301 +1
Cl -4.61259807 +1 -0.31616136 +1 -1.08963203 +1
Cl -8.68226523 +1 0.86561129 +1 0.97079596 +1
Cl -7.59298157 +1 0.53936869 +1 -2.07869369 +1
Cl -5.59430589 +1 -0.03474274 +1 2.20300471 +1
W 1.63074593 +1 3.80721182 +1 -0.03813129 +1
W -5.55681984 +1 3.98015034 +1 0.03536668 +1
O 1.10665372 +1 1.94643493 +1 -0.24806695 +1
O -5.96953061 +1 2.08661686 +1 0.23023570 +1
Cl 3.69136568 +1 3.22037170 +1 -1.07237687 +1
Cl -0.27819692 +1 4.37132103 +1 1.20160826 +1
Cl 0.47377702 +1 4.14289057 +1 -2.10057421 +1
Cl 2.70005465 +1 3.52232720 +1 2.05248972 +1
Cl -3.64104346 +1 3.43686301 +1 -1.21582546 +1
Cl -7.60518800 +1 4.56854471 +1 1.06069829 +1
Cl -6.67633382 +1 4.28906546 +1 -2.02375825 +1
Cl -4.46329797 +1 3.68101561 +1 2.14837559 +1
Tv 2.12826056 +1 7.45096719 +1 -0.01758420 +1
Tv 7.39798526 +1 -2.59683012 +1 -10.13615167 +1
Tv 7.04304719 +1 -2.45933324 +1 8.49555738 +1