2102 Iridium (Ir) (ICSD 640730) fcc
(Previous) bromo-bis(tetramethylcyclopentadienyl)-osmium(iv) bis(mu-2-bromo)-dibromo-bis(cyclo-1,5-octadiene)-di-osmium(iii) (KEMPOI)
(Back) Elements:
Ir 1
(Z = 108)
(Periodic Table)
(Next) Tetramethyl-(pentamethyl-cyclopentadienyl)-iridium (BAHWOW)
Unit Cell Parameters: a b c alpha beta gamma Volume Density Heat of Formation (Kcal/mol)
X-ray: 3.84 3.84 3.84 90.00 90.00 90.00 56.56 22.575 -1730.3 calc'd using PM7
PM7: 4.17 4.16 4.17 89.82 89.68 89.65 72.47 17.618 26.0 calc'd using PM7 (ref: 0.0)
PM6: 4.26 4.25 4.28 90.16 90.96 89.50 77.36 16.504 -424.9 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:
RELSCF=100 MERS=(3,3,3) GNORM=4
Iridium (Ir) (ICSD 640730) fcc
h=0 hr=element
Ir -0.36459520 +1 -0.09252858 +1 -0.06318448 +1
Ir -3.30532612 +1 -0.33463424 +1 -0.16800928 +1
Ir -1.99061479 +1 -2.89965530 +1 -0.04068015 +1
Ir -1.81326931 +1 -0.94436835 +1 -2.59385341 +1
Ir 2.54538621 +1 1.47997873 +1 -2.64426673 +1
Ir -0.24076257 +1 1.48204859 +1 -2.54003463 +1
Ir 1.12889880 +1 -1.02156331 +1 -2.58763451 +1
Ir 1.05985104 +1 0.58098031 +1 -4.92690625 +1
Ir 5.58637335 +1 3.25155847 +1 -4.95414820 +1
Ir 2.61356600 +1 3.24915385 +1 -4.87305198 +1
Ir 4.13573098 +1 0.66872545 +1 -4.82387728 +1
Ir 4.11698555 +1 2.36042358 +1 -7.44268749 +1
Ir 2.47672461 +1 -1.91609740 +1 2.38121021 +1
Ir -0.38665570 +1 -1.92674803 +1 2.12783334 +1
Ir 1.04383902 +1 -4.37239011 +1 2.25710138 +1
Ir 1.24508058 +1 -2.72363538 +1 -0.00377708 +1
Ir 5.49903871 +1 -0.30632107 +1 -0.29111223 +1
Ir 2.65191266 +1 -0.16412625 +1 -0.16546707 +1
Ir 4.11970559 +1 -2.77342949 +1 -0.21701196 +1
Ir 3.94435880 +1 -1.17622928 +1 -2.50904021 +1
Ir 8.60524493 +1 1.55513830 +1 -2.47707679 +1
Ir 5.55901745 +1 1.53758352 +1 -2.50680149 +1
Ir 7.12992794 +1 -0.94028836 +1 -2.60074816 +1
Ir 7.02668873 +1 0.50451115 +1 -5.05520560 +1
Ir 5.59299207 +1 -3.50739222 +1 4.63182795 +1
Ir 2.51927495 +1 -3.59036503 +1 4.69806805 +1
Ir 3.93674426 +1 -6.26622628 +1 4.62350611 +1
Ir 4.10452223 +1 -4.41575547 +1 2.40922608 +1
Ir 8.44434573 +1 -1.92285835 +1 2.12539057 +1
Ir 5.52287234 +1 -1.75525954 +1 2.23554899 +1
Ir 7.06662390 +1 -4.55343682 +1 2.19483210 +1
Ir 6.88906293 +1 -2.86481425 +1 -0.02866769 +1
Ir 11.53667168 +1 -0.19026032 +1 -0.12913556 +1
Ir 8.43320163 +1 -0.17272192 +1 -0.08550706 +1
Ir 10.11236258 +1 -2.68313742 +1 -0.01034755 +1
Ir 10.01264478 +1 -1.02320142 +1 -2.62453347 +1
Ir -0.30938676 +1 3.29195035 +1 2.24869070 +1
Ir -3.38266872 +1 3.03144697 +1 2.32974814 +1
Ir -1.63193137 +1 0.68172483 +1 2.30942079 +1
Ir -1.84618158 +1 2.24559948 +1 -0.21023104 +1
Ir 2.47998250 +1 4.82221839 +1 -0.03903271 +1
Ir -0.30826083 +1 4.84061703 +1 -0.19815461 +1
Ir 1.03064731 +1 2.37964722 +1 -0.17256057 +1
Ir 1.25546058 +1 4.15283727 +1 -2.51119979 +1
Ir 5.64672868 +1 6.60510669 +1 -2.61036969 +1
Ir 2.61587038 +1 6.70315198 +1 -2.54582477 +1
Ir 4.07128982 +1 3.96181256 +1 -2.59360507 +1
Ir 3.96156777 +1 5.76541519 +1 -4.94071500 +1
Ir 2.62976280 +1 1.59808836 +1 4.59772910 +1
Ir -0.44091331 +1 1.34420797 +1 4.72570722 +1
Ir 1.26056502 +1 -1.03249539 +1 4.74740058 +1
Ir 1.15684455 +1 0.62852929 +1 2.16091877 +1
Ir 5.50484618 +1 3.22536064 +1 2.31969930 +1
Ir 2.62369919 +1 3.10750796 +1 2.16605076 +1
Ir 3.93844593 +1 0.63852299 +1 2.31165053 +1
Ir 4.20966300 +1 2.40990764 +1 -0.06239052 +1
Ir 8.58209344 +1 4.93561075 +1 -0.11577187 +1
Ir 5.62603333 +1 4.99875259 +1 -0.06750777 +1
Ir 6.97603238 +1 2.21807219 +1 -0.19743002 +1
Ir 6.86268254 +1 4.07781662 +1 -2.45578922 +1
Ir 5.66364630 +1 -0.15206534 +1 7.15488866 +1
Ir 2.51086413 +1 -0.29421681 +1 7.16817635 +1
Ir 4.25904898 +1 -2.66659961 +1 7.08068513 +1
Ir 4.07555911 +1 -1.14543916 +1 4.58228494 +1
Ir 8.37858571 +1 1.48057746 +1 4.71214738 +1
Ir 5.58682180 +1 1.52689634 +1 4.56225399 +1
Ir 6.89985322 +1 -1.02176422 +1 4.63802324 +1
Ir 7.16674890 +1 0.74276550 +1 2.32872300 +1
Ir 11.48736985 +1 3.16599900 +1 2.18874826 +1
Ir 8.53695702 +1 3.31856165 +1 2.28462883 +1
Ir 9.97164485 +1 0.55871213 +1 2.15285961 +1
Ir 9.87872448 +1 2.37565963 +1 -0.04083194 +1
Ir -0.35330914 +1 6.42336585 +1 4.57620878 +1
Ir -3.12899308 +1 6.71000349 +1 4.66827880 +1
Ir -1.86430046 +1 3.97776515 +1 4.56504460 +1
Ir -1.90635989 +1 5.72283438 +1 2.34881697 +1
Ir 2.76908507 +1 8.38864763 +1 2.30570997 +1
Ir -0.41854221 +1 8.25121125 +1 2.29517059 +1
Ir 1.19655051 +1 5.87890104 +1 2.28064732 +1
Ir 1.05548570 +1 7.41463130 +1 -0.26125760 +1
Ir 5.43981745 +1 10.01222886 +1 -0.12231069 +1
Ir 2.64292811 +1 9.87173982 +1 -0.18456094 +1
Ir 4.10338729 +1 7.51090022 +1 -0.10118959 +1
Ir 4.17121507 +1 9.15839134 +1 -2.47804052 +1
Ir 2.57924779 +1 4.72993385 +1 7.03072581 +1
Ir -0.27260890 +1 4.98772947 +1 7.13473827 +1
Ir 1.12361171 +1 2.34206057 +1 6.92942707 +1
Ir 1.11956696 +1 4.04477869 +1 4.68452717 +1
Ir 5.68159676 +1 6.63372796 +1 4.71332657 +1
Ir 2.43707346 +1 6.61940021 +1 4.75455981 +1
Ir 4.15980695 +1 4.07221497 +1 4.70440852 +1
Ir 4.01448086 +1 5.70197270 +1 2.14004432 +1
Ir 8.41835466 +1 8.30901301 +1 2.35550748 +1
Ir 5.61606101 +1 8.24398645 +1 2.23047379 +1
Ir 6.87343605 +1 5.71860046 +1 2.38026509 +1
Ir 7.18453797 +1 7.49067069 +1 -0.09376255 +1
Ir 5.55289755 +1 3.09878521 +1 9.35549560 +1
Ir 2.69428279 +1 3.30764202 +1 9.50149543 +1
Ir 4.03416458 +1 0.58716627 +1 9.37806112 +1
Ir 4.10269285 +1 2.40067270 +1 7.07896880 +1
Ir 8.62908377 +1 5.05691945 +1 7.11698880 +1
Ir 5.39112357 +1 4.94321110 +1 7.16043853 +1
Ir 7.08437838 +1 2.38361002 +1 7.05337155 +1
Ir 7.00324607 +1 4.05498895 +1 4.64251954 +1
Ir 11.34384405 +1 6.66396942 +1 4.70157161 +1
Ir 8.51395322 +1 6.49554018 +1 4.55592330 +1
Ir 9.99985590 +1 4.11258219 +1 4.75666446 +1
Ir 10.08876791 +1 5.85203421 +1 2.28539756 +1
Tv 8.86577465 +1 5.14695776 +1 -7.19208600 +1
Tv 8.87024917 +1 -5.04894395 +1 7.18850652 +1
Tv 0.02310963 +1 10.22336196 +1 7.22126144 +1
Optimized PM6 data set:
PM6 MERS=(3,3,3) GNORM=4
Iridium (Ir) (ICSD 640730) fcc
Ir -1.30690479 +1 -1.38169589 +1 0.88419877 +1
Ir -5.01180045 +1 -0.21414923 +1 -1.08842778 +1
Ir -3.48931824 +1 -1.19375771 +1 -0.79400630 +1
Ir -4.05441481 +1 -0.75406877 +1 -2.49780175 +1
Ir 4.54802457 +1 2.05326367 +1 -2.93459200 +1
Ir -2.99710202 +1 0.70499701 +1 -2.37973839 +1
Ir 0.84709050 +1 -1.50749093 +1 -2.38529924 +1
Ir 1.23906364 +1 2.32030022 +1 -6.73067497 +1
Ir 4.19383651 +1 3.72886395 +1 -7.00352170 +1
Ir 2.19067899 +1 3.86553717 +1 -6.98240840 +1
Ir 3.12350609 +1 2.27700448 +1 -6.72087213 +1
Ir 3.13362297 +1 3.39132561 +1 -8.42928797 +1
Ir 2.30217856 +1 -3.33355012 +1 3.34022324 +1
Ir 0.20137718 +1 -3.10951389 +1 3.42099989 +1
Ir 1.37784693 +1 -4.82758747 +1 3.36440736 +1
Ir 1.17767732 +1 -3.61831328 +1 1.92929198 +1
Ir 7.84118960 +1 -0.48616854 +1 -0.48000726 +1
Ir 3.11737105 +1 -2.15716641 +1 2.14612310 +1
Ir 3.10414972 +1 -3.92082416 +1 1.69950323 +1
Ir 6.92166129 +1 -0.73662220 +1 -2.05342039 +1
Ir 9.52656135 +1 0.72901435 +1 -2.57518603 +1
Ir 7.69795781 +1 0.73309150 +1 -2.98955743 +1
Ir 8.68331377 +1 -0.79352826 +1 -2.47036286 +1
Ir 8.68793300 +1 0.37562048 +1 -4.41262609 +1
Ir 4.05204234 +1 -4.37618713 +1 4.80756613 +1
Ir 2.25856381 +1 -4.37604028 +1 4.82841299 +1
Ir 3.13008720 +1 -5.88320629 +1 4.83738975 +1
Ir 3.16539789 +1 -4.88961671 +1 3.36233723 +1
Ir 9.28907478 +1 -1.35101972 +1 0.39529174 +1
Ir 4.14822271 +1 -3.34011534 +1 3.18737324 +1
Ir 5.14766017 +1 -4.78101091 +1 3.36979288 +1
Ir 8.51786059 +1 -2.07460090 +1 -1.03098069 +1
Ir 11.33014054 +1 -0.26734181 +1 -1.11109893 +1
Ir 9.57314501 +1 -0.30831017 +1 -1.07938238 +1
Ir 10.39662533 +1 -1.84819078 +1 -1.06989740 +1
Ir 10.46508760 +1 -0.79049801 +1 -2.54102051 +1
Ir -1.03314402 +1 2.13052063 +1 2.53275604 +1
Ir -4.93098297 +1 1.91088105 +1 0.50900525 +1
Ir -3.95004405 +1 0.23499881 +1 0.41947556 +1
Ir -4.05156953 +1 1.35950496 +1 -1.04170725 +1
Ir 2.70137104 +1 4.94528046 +1 -1.23982303 +1
Ir -1.63996085 +1 4.39305779 +1 -0.85847507 +1
Ir 0.96411267 +1 1.31036976 +1 -0.87262715 +1
Ir 1.16883923 +1 4.41099449 +1 -5.52298950 +1
Ir 5.06469214 +1 6.51794503 +1 -3.42845723 +1
Ir 2.29437788 +1 6.01201318 +1 -5.51203943 +1
Ir 3.19170887 +1 4.24593933 +1 -5.51838843 +1
Ir 3.23365819 +1 5.38933631 +1 -6.98608587 +1
Ir 2.36599555 +1 -1.19002671 +1 4.83527166 +1
Ir 0.43498917 +1 -1.32451256 +1 4.83637050 +1
Ir 1.36771981 +1 -2.85488426 +1 4.81242556 +1
Ir 1.44967251 +1 -1.76753852 +1 3.21116041 +1
Ir 7.00092051 +1 1.47940422 +1 1.37592211 +1
Ir 3.48599662 +1 1.85459146 +1 2.34613361 +1
Ir 3.91698181 +1 -1.58047525 +1 3.78922076 +1
Ir 7.02710892 +1 1.03723650 +1 -1.30086117 +1
Ir 9.48048790 +1 2.90656284 +1 -0.87851427 +1
Ir 7.91048393 +1 5.24844166 +1 -0.02254053 +1
Ir 8.71898949 +1 1.20352699 +1 -0.79834655 +1
Ir 8.47451570 +1 2.23317458 +1 -2.32364639 +1
Ir 4.05043750 +1 -2.15073239 +1 6.30425515 +1
Ir 2.20729770 +1 -2.13195974 +1 6.35695715 +1
Ir 3.14159375 +1 -3.82585443 +1 6.29811915 +1
Ir 3.17244283 +1 -2.84047241 +1 4.83637407 +1
Ir 9.76718826 +1 0.89774305 +1 3.12708581 +1
Ir 5.07988289 +1 0.63891760 +1 4.93577573 +1
Ir 5.07554810 +1 -2.82287556 +1 4.73418403 +1
Ir 8.69259667 +1 0.32396706 +1 0.93501519 +1
Ir 11.39029079 +1 1.94810031 +1 0.40476384 +1
Ir 9.60311179 +1 1.94573777 +1 0.69488293 +1
Ir 10.43395601 +1 0.30313284 +1 0.32170104 +1
Ir 10.45910225 +1 1.28748809 +1 -1.12368527 +1
Ir -3.40056332 +1 8.01021392 +1 5.24804907 +1
Ir -5.15917083 +1 8.20826816 +1 4.96622499 +1
Ir -1.93435550 +1 5.45214462 +1 5.01860008 +1
Ir -4.28483663 +1 7.53573342 +1 3.50107377 +1
Ir 3.42547179 +1 10.05250636 +1 2.39925595 +1
Ir -3.28236986 +1 9.17884302 +1 3.36662165 +1
Ir 1.07680614 +1 6.49859182 +1 2.81614230 +1
Ir 0.61523814 +1 9.11267312 +1 -1.86531994 +1
Ir 4.30367722 +1 12.59892539 +1 -0.75660159 +1
Ir 2.29680104 +1 12.19696877 +1 -0.91086192 +1
Ir 4.99188486 +1 8.72012932 +1 -0.38033998 +1
Ir 3.30653575 +1 11.61372499 +1 -2.37115475 +1
Ir 2.22554388 +1 4.93902280 +1 9.27146131 +1
Ir 0.47351526 +1 5.12828112 +1 9.05451543 +1
Ir 1.28849039 +1 3.34182098 +1 9.24443544 +1
Ir 1.43998096 +1 2.34917418 +1 6.57994241 +1
Ir 7.51359138 +1 8.08214765 +1 4.84673220 +1
Ir 4.47027639 +1 8.05322449 +1 7.30656225 +1
Ir 4.73573481 +1 4.45130273 +1 5.81044716 +1
Ir 6.30146128 +1 6.26263571 +1 3.12851995 +1
Ir 9.43790707 +1 9.20440479 +1 3.42755989 +1
Ir 7.51543789 +1 9.42763659 +1 3.47881157 +1
Ir 8.47363447 +1 7.56639305 +1 3.33934739 +1
Ir 8.48044107 +1 8.77329138 +1 1.93759434 +1
Ir 3.92526239 +1 4.02281074 +1 10.79106383 +1
Ir 2.12624815 +1 4.00836542 +1 10.82150066 +1
Ir 2.94928992 +1 2.30985098 +1 10.79286108 +1
Ir 3.17460010 +1 3.33230233 +1 9.26518540 +1
Ir 9.50929511 +1 6.92622617 +1 6.49218074 +1
Ir 4.14174285 +1 5.07143049 +1 9.27842156 +1
Ir 7.18779718 +1 3.47201133 +1 8.66997174 +1
Ir 8.59022116 +1 6.49758139 +1 4.94750535 +1
Ir 11.20726408 +1 8.10349671 +1 4.89956561 +1
Ir 9.44375943 +1 8.09930155 +1 4.87590878 +1
Ir 10.48541473 +1 6.41217987 +1 4.87150677 +1
Ir 10.27250752 +1 7.43475081 +1 3.35606835 +1
Tv 9.08394290 +1 5.08747387 +1 -7.39470558 +1
Tv 9.04534080 +1 -5.16893473 +1 7.36184001 +1
Tv -0.11662274 +1 10.45717942 +1 7.42157088 +1