Time stamp: Thu Mar 11 08:55:57 2021
Osmium (Os) (ICSD 747701) hcp
2148 Osmium (Os) (ICSD 747701) hcp
(Previous) Dipyridinomethane cis-dibromo-tetrafluoro-osmium(iv) (NILVOT)
(Back) Elements:
Os 1
(Z = 54)
(Periodic Table)
(Next) Osmium(iv) tetrabromide (OsBr4)
Unit Cell Parameters: a b c alpha beta gamma Volume Density Heat of Formation (Kcal/mol)
X-ray: 4.32 2.73 2.73 120.00 90.00 90.00 27.96 22.594 24.8 calc'd using PM7
PM7: 4.57 2.90 3.46 114.43 84.60 91.41 41.49 15.224 8.1 calc'd using PM7 (ref: 0.0)
PM6_D3H4: 4.23 2.85 2.56 124.23 90.83 96.30 25.23 25.031 -447.6 calc'd using PM6_D3H4
X-Ray PM7 PM6_D3H4
|
Calc'd on: Feb 26 2021 @ 07:13:49 |
Feb 24 2021 @ 13:27:39
ARC file |
Feb 26 2021 @ 02:55:00 |
For X-Ray structure, contact the ICSD: https://icsd.fiz-karlsruhe.de/search/index.xhtml/
Optimized PM7 data set:
RELSCF=10 MERS=(3,3,3) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Osmium (Os) (ICSD 747701) hcp
h=0 hr=element
Os -1.47635941 +1 0.9453585 +1 1.3768446 +1
Os -3.20344436 +1 0.3485134 +1 3.4558262 +1
Os 3.88208600 +1 2.7843954 +1 0.9294796 +1
Os 0.90122071 +1 1.3660935 +1 2.3013219 +1
Os 7.32866395 +1 5.3047946 +1 0.0181891 +1
Os 5.09934649 +1 4.9104214 +1 1.3630377 +1
Os -2.46768075 +1 2.5049858 +1 -0.5769454 +1
Os -4.93347230 +1 2.1594491 +1 2.4916974 +1
Os 1.77115233 +1 5.7570390 +1 -0.8026573 +1
Os -1.35467951 +1 4.6204180 +1 0.4077506 +1
Os 6.10226673 +1 6.4663889 +1 -1.7822970 +1
Os 2.47280600 +1 7.1516488 +1 1.1624341 +1
Os -4.53040883 +1 3.2112246 +1 -1.9178961 +1
Os -6.84160533 +1 3.9140593 +1 -0.4842545 +1
Os 0.87875613 +1 6.6587873 +1 -2.9703981 +1
Os -2.65616626 +1 4.9852004 +1 -1.6594345 +1
Os 4.47364113 +1 8.4597575 +1 -2.7680074 +1
Os 2.41681788 +1 8.0142836 +1 -1.4522117 +1
Os 1.48350980 +1 -2.0227921 +1 -2.1207139 +1
Os -2.30827622 +1 -1.3650837 +1 1.7908295 +1
Os 4.61495870 +1 1.0277675 +1 -0.7225791 +1
Os 2.68130824 +1 0.4452634 +1 0.6176016 +1
Os 10.07883727 +1 3.5487070 +1 -1.5130702 +1
Os 6.42963647 +1 2.9537347 +1 0.7827580 +1
Os -0.43629198 +1 1.0289460 +1 -2.0986668 +1
Os -2.52702435 +1 -1.1935459 +1 -1.8859077 +1
Os 4.26386532 +1 2.4732520 +1 -4.3820668 +1
Os 0.81421851 +1 1.9693103 +1 -0.2168573 +1
Os 7.72654617 +1 4.6057984 +1 -2.4727223 +1
Os 5.24645261 +1 4.4080021 +1 -3.0797466 +1
Os -2.23658403 +1 2.3102184 +1 -3.1461519 +1
Os -3.97947773 +1 0.4768882 +1 -3.1444992 +1
Os 2.73621820 +1 2.8711160 +1 -6.3898862 +1
Os -0.47077838 +1 3.4778323 +1 -1.7296104 +1
Os 5.33017139 +1 6.6347758 +1 -4.2046759 +1
Os 3.48208916 +1 6.1153572 +1 -2.5464438 +1
Os 3.28254858 +1 -3.3339198 +1 -3.6583608 +1
Os 1.31049352 +1 -4.3453878 +1 -0.7762820 +1
Os 8.57651773 +1 -1.6746479 +1 -3.5000361 +1
Os 3.53015094 +1 -1.2008208 +1 -1.0038560 +1
Os 9.37205769 +1 1.1097207 +1 -2.1427653 +1
Os 7.09620616 +1 0.1350537 +1 -2.4430592 +1
Os 1.38904022 +1 -2.7112657 +1 -5.1642812 +1
Os -0.97372437 +1 -2.5898672 +1 -3.4164191 +1
Os 5.89241024 +1 0.4832948 +1 -4.8049911 +1
Os 2.03480027 +1 0.5091089 +1 -1.7576623 +1
Os 9.22575264 +1 3.0230127 +1 -3.7189433 +1
Os 6.79707322 +1 2.4960115 +1 -3.5915409 +1
Os 0.76089630 +1 -0.8397574 +1 -6.9254178 +1
Os -1.69314684 +1 0.0554336 +1 -4.0819948 +1
Os 5.20389048 +1 2.4712436 +1 -6.6260392 +1
Os 3.56623327 +1 0.5866461 +1 -5.8408162 +1
Os 8.86920692 +1 4.0979865 +1 -7.8991375 +1
Os 4.28456297 +1 4.7512439 +1 -5.5769771 +1
Tv 11.13041768 +1 8.0088960 +1 0.2070113 +1
Tv -4.41584462 +1 5.8910137 +1 -4.6161397 +1
Tv 5.88939677 +1 -6.3678364 +1 -5.6866331 +1
Optimized PM6_D3H4 data set:
MERS=(3,3,3) CHARGE=0 EF OUTPUT THREADS=1 PM6-D3H4 GRADIENTS
Osmium (Os) (ICSD 747701) hcp (PM6-D3H4)
Os 0.00105533 +1 -0.2979938 +1 -0.5324827 +1
Os -1.67324474 +1 -0.3893051 +1 1.4394806 +1
Os 3.85758141 +1 2.3074747 +1 -0.5071857 +1
Os 2.66783244 +1 2.9002055 +1 1.8692190 +1
Os 7.25791019 +1 4.8493610 +1 0.1723992 +1
Os 5.31767183 +1 4.4978701 +1 1.0364910 +1
Os -1.77070648 +1 1.4298120 +1 -1.7521679 +1
Os -3.21269881 +1 1.2337075 +1 0.1156522 +1
Os 2.76960718 +1 4.5827437 +1 -1.9052540 +1
Os 1.20824706 +1 4.3156906 +1 -0.2231611 +1
Os 5.65837331 +1 6.8232516 +1 -1.1638554 +1
Os 3.58592570 +1 6.3550712 +1 -0.5562808 +1
Os -3.23445256 +1 3.5892639 +1 -3.1307184 +1
Os -5.21916090 +1 3.2882604 +1 -1.1472005 +1
Os 0.38685025 +1 5.9041372 +1 -3.0826902 +1
Os -0.86651405 +1 6.3019083 +1 -0.7095815 +1
Os 3.89984026 +1 8.6518472 +1 -2.4870471 +1
Os 1.76946361 +1 8.3723820 +1 -1.6819926 +1
Os 1.41159372 +1 -2.2891366 +1 -1.5988970 +1
Os -0.26218391 +1 -2.2773404 +1 0.2691494 +1
Os 5.39343688 +1 0.5308696 +1 -1.7974064 +1
Os 1.74920122 +1 1.0388156 +1 0.3795705 +1
Os 8.46634924 +1 2.9656737 +1 -1.0007154 +1
Os 6.06992845 +1 2.2528768 +1 -0.2420393 +1
Os -0.64252363 +1 -0.5203537 +1 -3.0028758 +1
Os -2.03745008 +1 -0.6140258 +1 -1.1020719 +1
Os 4.01692705 +1 2.6453544 +1 -3.0180477 +1
Os 1.66043977 +1 2.8804528 +1 -2.5904536 +1
Os 6.85157730 +1 4.9565054 +1 -2.3514750 +1
Os 4.85388441 +1 4.1828744 +1 -1.4025262 +1
Os -2.31491479 +1 1.6506915 +1 -4.3573870 +1
Os -3.82829983 +1 1.5491658 +1 -2.4072394 +1
Os 2.08610026 +1 4.6624253 +1 -4.2709520 +1
Os -1.08306320 +1 3.6665043 +1 -1.5170797 +1
Os 5.12173011 +1 6.7652535 +1 -3.6269581 +1
Os 2.71949377 +1 6.5103519 +1 -2.9823866 +1
Os 2.94377685 +1 -3.7399726 +1 -2.8984368 +1
Os 0.62384251 +1 -4.3411684 +1 -0.9966974 +1
Os 7.17194550 +1 -0.9384317 +1 -3.0628558 +1
Os 3.87789998 +1 -1.5333260 +1 -1.1364749 +1
Os 9.94432131 +1 1.2958393 +1 -2.2602101 +1
Os 7.64691141 +1 0.7658417 +1 -1.6018647 +1
Os 0.85699086 +1 -2.1667446 +1 -4.1783840 +1
Os -0.71226898 +1 -2.5531894 +1 -2.2562836 +1
Os 5.37105343 +1 0.9515050 +1 -4.4100900 +1
Os 1.49423992 +1 -0.3605872 +1 -2.5544115 +1
Os 8.25305951 +1 3.1883608 +1 -3.5895165 +1
Os 6.10048455 +1 2.4478296 +1 -2.7643627 +1
Os -0.70105170 +1 -0.2170448 +1 -5.5864207 +1
Os -2.79309469 +1 -0.5203795 +1 -3.5720759 +1
Os 3.63007488 +1 2.6301901 +1 -5.6315440 +1
Os -0.27192471 +1 1.4991134 +1 -3.8309160 +1
Os 6.54370375 +1 5.0930096 +1 -4.8849753 +1
Os 4.25261777 +1 4.5589664 +1 -3.9813940 +1
Tv 10.19869239 +1 7.5445931 +1 0.4163367 +1
Tv -5.14715334 +1 5.5944117 +1 -3.9104251 +1
Tv 4.02699853 +1 -5.4311431 +1 -3.6313655 +1