Time stamp: Thu Mar 11 08:55:57 2021
Tungsten (W) (ICSD 43667) bcc
2101 Tungsten (W) (ICSD 43667) bcc
(Previous) Tetramethylammonium chloro-pentacarbonyl-tungsten (CPECOW)
(Back) Elements:
W 1
(Z = 54)
(Periodic Table)
(Next) Tungsten chloride oxide (WO2Cl2) (ICSD 28510)
Unit Cell Parameters: a b c alpha beta gamma Volume Density Heat of Formation (Kcal/mol)
X-ray: 3.17 3.17 3.17 90.00 90.00 90.00 31.71 19.254 173.6 calc'd using PM7
PM7: 3.85 3.86 3.12 92.78 86.63 90.56 46.09 13.247 -26.0 calc'd using PM7 (ref: 0.0)
X-Ray PM7
|
Calc'd on: Feb 26 2021 @ 03:58:28 |
Feb 25 2021 @ 06:44:50
ARC file |
Feb 27 2021 @ 12:03:16
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
Tungsten (W) (ICSD 43667) bcc
h=0 hr=element
W -2.08568627 +1 -0.1993451 +1 1.6948547 +1
W -4.25588118 +1 0.1265902 +1 -0.2527807 +1
W 1.09786463 +1 3.3250541 +1 0.6228303 +1
W -1.38996118 +1 2.0306697 +1 0.1787894 +1
W 4.34431170 +1 6.1171826 +1 0.3129730 +1
W 0.65154350 +1 5.9893881 +1 0.6421516 +1
W 1.29642623 +1 -1.8089759 +1 -2.4069659 +1
W -1.50649267 +1 -2.3660299 +1 -2.4636810 +1
W 3.59079538 +1 1.7821667 +1 -1.6575851 +1
W 0.95571713 +1 0.7890310 +1 -0.3985613 +1
W 6.16336600 +1 4.0136784 +1 -2.3099387 +1
W 3.32879492 +1 4.6290218 +1 -1.9958455 +1
W 3.94864811 +1 -2.4117974 +1 -5.5681027 +1
W 0.27145186 +1 -3.5229980 +1 -4.6761824 +1
W 6.50621721 +1 -1.0174161 +1 -4.8888001 +1
W 2.51229986 +1 -0.0366894 +1 -5.8654341 +1
W 8.48127648 +1 3.4273962 +1 -4.8903201 +1
W 5.84794225 +1 2.8673348 +1 -4.8449868 +1
W 2.75378529 +1 -0.3397409 +1 1.8892431 +1
W -2.47387133 +1 -2.6095177 +1 3.0260005 +1
W 2.89630626 +1 2.2094158 +1 2.9828444 +1
W 0.31095502 +1 1.0474148 +1 2.4259648 +1
W 5.94523155 +1 4.4061238 +1 2.7971718 +1
W 2.39520063 +1 4.8398145 +1 2.8005523 +1
W 3.10050515 +1 -3.5319420 +1 -0.0876895 +1
W 0.23721970 +1 -3.5720274 +1 -0.2885710 +1
W 6.26301360 +1 -0.4324712 +1 0.7266971 +1
W 3.28506587 +1 -0.8579501 +1 -0.7072100 +1
W 8.02433068 +1 3.0139725 +1 -0.1804109 +1
W 5.11421889 +1 3.4322875 +1 0.2227512 +1
W 5.68329498 +1 -3.8450631 +1 -3.3426925 +1
W 2.10436280 +1 -4.6850314 +1 -2.5419345 +1
W 8.17637270 +1 -2.1901084 +1 -2.4768376 +1
W 4.41748271 +1 -1.2547204 +1 -3.1365229 +1
W 9.90037506 +1 1.9675357 +1 -2.4600035 +1
W 6.25350541 +1 1.3563939 +1 -1.4879639 +1
W 3.02872441 +1 -2.5385861 +1 4.6145984 +1
W -0.17010825 +1 -1.6762742 +1 4.0795813 +1
W 4.81901218 +1 0.4274579 +1 4.8413444 +1
W 2.02661564 +1 0.0911571 +1 4.6805357 +1
W 7.94513782 +1 3.7758692 +1 4.9748706 +1
W 4.29731392 +1 3.0882273 +1 5.2898173 +1
W 5.16375506 +1 -4.3357114 +1 2.2600890 +1
W 1.90847528 +1 -4.9311263 +1 2.0962220 +1
W 8.52636509 +1 -0.7987245 +1 2.5686392 +1
W 5.02388143 +1 -1.5927971 +1 3.0416087 +1
W 9.72133736 +1 1.7567095 +1 2.2081093 +1
W 6.83242109 +1 1.8528953 +1 2.1531873 +1
W 7.58824285 +1 -5.4327525 +1 -1.1978132 +1
W 3.99650064 +1 -6.1788657 +1 -0.2617733 +1
W 10.17878184 +1 -3.4385131 +1 -0.6255858 +1
W 6.03512338 +1 -2.7807198 +1 -0.8493163 +1
W 11.61759123 +1 0.4694053 +1 -0.8473346 +1
W 8.92201527 +1 0.2931465 +1 -0.0627579 +1
Tv 6.83104846 +1 9.2949112 +1 0.2224298 +1
Tv 6.46400315 +1 -4.6894080 +1 -8.3762137 +1
Tv 5.43507349 +1 -3.4740261 +1 6.7660505 +1