1191 Krypton (Kr) (ICSD 9785)
(Previous) bis(Tetra-n-propylammonium) tetrakis(mu-2-bromo)-hexabromo-triselenate(ii,iv,ii) (JAMBAA)
(Back) Elements:
Kr 1
(Z = 36)
(Periodic Table)
(Next) Krypton difluoride (KrF2) (ICSD 23534)
Unit Cell Parameters: a b c alpha beta gamma Volume Density Heat of Formation (Kcal/mol)
X-ray: 6.53 4.00 4.00 120.00 90.00 90.00 90.48 3.076 4.1 calc'd using PM7
PM7: 6.55 4.02 4.02 119.73 90.01 90.01 91.83 3.031 -0.9 calc'd using PM7 (ref: 0.0)
PM6: 7.84 4.85 4.97 110.42 90.62 90.51 177.16 1.571 0.0 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=(2,3,3) GNORM=1
Krypton (Kr) (ICSD 9785)
H=0 hr=element
Kr 0.00074969 +1 0.00081573 +1 0.00288838 +1
Kr -3.33384227 +1 -0.94259827 +1 2.00192308 +1
Kr 5.33284752 +1 3.77226826 +1 0.00289614 +1
Kr 1.99822346 +1 2.82882548 +1 2.00195107 +1
Kr -2.00141072 +1 2.82788893 +1 -1.99971996 +1
Kr -5.33339496 +1 1.88464231 +1 0.00045106 +1
Kr 3.33064683 +1 6.59937346 +1 -1.99821893 +1
Kr -0.00139499 +1 5.65602410 +1 0.00046407 +1
Kr -4.00243625 +1 5.65831324 +1 -3.99972271 +1
Kr -7.33562595 +1 4.71329892 +1 -1.99893057 +1
Kr 1.32972198 +1 9.42967846 +1 -3.99981162 +1
Kr -2.00205675 +1 8.48478618 +1 -1.99895598 +1
Kr 2.00136263 +1 -2.82782917 +1 -1.99976128 +1
Kr -1.33137496 +1 -3.77284748 +1 0.00081730 +1
Kr 7.33346316 +1 0.94361535 +1 -1.99974913 +1
Kr 4.00067568 +1 -0.00137887 +1 0.00080790 +1
Kr -0.00078576 +1 0.00073857 +1 -3.99919495 +1
Kr -3.33249136 +1 -0.94412720 +1 -1.99925507 +1
Kr 5.33127075 +1 3.77222002 +1 -3.99916076 +1
Kr 1.99957913 +1 2.82735782 +1 -1.99929293 +1
Kr -2.00178993 +1 2.82816010 +1 -6.00066854 +1
Kr -5.33339802 +1 1.88594648 +1 -4.00162857 +1
Kr 3.33177407 +1 6.59962869 +1 -6.00056363 +1
Kr -0.00118218 +1 5.65741756 +1 -4.00175611 +1
Kr 4.00075962 +1 -5.65668839 +1 -3.99936219 +1
Kr 0.66761298 +1 -6.60148128 +1 -1.99888476 +1
Kr 9.33280353 +1 -1.88520968 +1 -3.99927223 +1
Kr 5.99972306 +1 -2.83002509 +1 -1.99882411 +1
Kr 2.00161072 +1 -2.82961099 +1 -6.00191792 +1
Kr -1.33319200 +1 -3.77114991 +1 -4.00036254 +1
Kr 7.33368077 +1 0.94189421 +1 -6.00183848 +1
Kr 3.99887338 +1 0.00033587 +1 -4.00038867 +1
Kr 0.00067399 +1 -0.00071883 +1 -8.00172418 +1
Kr -3.33400921 +1 -0.94262459 +1 -6.00270048 +1
Kr 5.33263785 +1 3.77072910 +1 -8.00175209 +1
Kr 1.99798151 +1 2.82885876 +1 -6.00275113 +1
Tv 10.69521234 +1 7.56497661 +1 0.00033196 +1
Tv -6.02030768 +1 8.50957922 +1 -6.05124694 +1
Tv 6.01904764 +1 -8.51265838 +1 -6.05242938 +1
Optimized PM6 data set:
PM6 MERS=(2,3,3) GNORM=4
Krypton (Kr) (ICSD 9785)
Kr -0.17761530 +1 -0.07954150 +1 0.78951838 +1
Kr -3.83927217 +1 -1.19854430 +1 3.19510343 +1
Kr 6.03400488 +1 4.30544275 +1 0.91027174 +1
Kr 2.13470964 +1 3.02653105 +1 3.30610366 +1
Kr -2.48569353 +1 3.12143255 +1 -1.67594396 +1
Kr -6.15446221 +1 1.94888691 +1 0.74147594 +1
Kr 3.75878602 +1 7.53072024 +1 -1.56304314 +1
Kr -0.09819132 +1 6.23477576 +1 0.80391358 +1
Kr -4.72698687 +1 6.33072252 +1 -4.37090342 +1
Kr -8.37152833 +1 5.12931157 +1 -1.81686415 +1
Kr 1.42215762 +1 10.63897672 +1 -4.19697930 +1
Kr -2.37903500 +1 9.38789811 +1 -1.73928618 +1
Kr 2.04953160 +1 -3.31237702 +1 -1.65461041 +1
Kr -1.68635435 +1 -4.60495905 +1 0.76266532 +1
Kr 8.30273894 +1 1.07298059 +1 -1.56721392 +1
Kr 4.51859492 +1 -0.26532743 +1 0.89995034 +1
Kr -0.26337264 +1 -0.14278956 +1 -4.20327575 +1
Kr -4.05341308 +1 -1.46672506 +1 -1.86190316 +1
Kr 6.05151292 +1 4.29491033 +1 -4.13831582 +1
Kr 2.26188624 +1 2.97095863 +1 -1.79723855 +1
Kr -2.51981836 +1 3.09387868 +1 -6.90000183 +1
Kr -6.30413379 +1 1.75471581 +1 -4.43280427 +1
Kr 3.68525990 +1 7.43329729 +1 -6.76282081 +1
Kr -0.05073737 +1 6.14110753 +1 -4.34613448 +1
Kr 4.37726233 +1 -6.55960397 +1 -4.26025603 +1
Kr 0.57650364 +1 -7.81086401 +1 -1.80290334 +1
Kr 10.37046642 +1 -2.30117846 +1 -4.18301256 +1
Kr 6.72545951 +1 -3.50214183 +1 -1.62910150 +1
Kr 2.09723717 +1 -3.40594718 +1 -6.80299936 +1
Kr -1.76005503 +1 -4.70240849 +1 -4.43688097 +1
Kr 8.15289818 +1 0.87916419 +1 -6.74146191 +1
Kr 4.48521142 +1 -0.29326049 +1 -4.32479412 +1
Kr -0.13556326 +1 -0.19827266 +1 -9.30526551 +1
Kr -4.03512417 +1 -1.47729602 +1 -6.91055634 +1
Kr 5.83822425 +1 4.02685350 +1 -9.19512155 +1
Kr 2.17719816 +1 2.90720013 +1 -6.78928059 +1
Tv 12.81399711 +1 9.03899947 +1 0.13974075 +1
Tv -6.91586983 +1 9.70984074 +1 -8.32620660 +1
Tv 7.00733294 +1 -10.08244453 +1 -8.48431268 +1