Time stamp: Thu Mar 11 08:55:57 2021
Trilead dihydroxide dioxide (Pb3O4H2)
2368 Trilead dihydroxide dioxide (Pb3O4H2)
(Previous) Lead phosphate (Pb3(PO4)2) (ICSD 14247)
(Back) Elements:
Pb 3
O 4
H 2
(Z = 4)
(Periodic Table)
(Next) catena-(tetrakis(Propane-1,3-diammonium) tetrakis(mu-2-bromo)-decabromo-tri-lead(ii) dihydrate) (CAKDIB)
Unit Cell Parameters: a b c alpha beta gamma Volume Density Heat of Formation (Kcal/mol)
X-ray: 9.32 8.02 8.02 90.00 90.00 90.00 599.75 7.615 -246.2 calc'd using PM7
PM7: 8.83 7.91 7.90 90.09 90.06 89.97 551.69 8.279 -284.9 calc'd using PM7 (ref: 0.0)
PM6_D3H4: 8.71 7.76 7.79 90.41 89.85 90.05 526.82 8.670 -297.9 calc'd using PM6_D3H4
X-Ray PM7 PM6_D3H4
|
Calc'd on: Feb 26 2021 @ 03:39:11 |
Feb 25 2021 @ 04:46:35
ARC file |
Feb 27 2021 @ 17:00:16 |
X-Ray data set:
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 1SCF GRADIENTS
Trilead dihydroxide dioxide (Pb3O4H2)
Pb 0.00000000 +1 0.0000000 +1 0.0000000 +1
Pb 3.10404781 +1 -2.0033910 +1 0.0000001 +1
Pb 1.97579642 +1 3.1216847 +1 0.0000001 +1
Pb -1.21737447 +1 -4.1482946 +1 -7.2454618 +1
Pb 2.51808517 +1 0.5543396 +1 2.6238978 +1
Pb -1.15393391 +1 -4.3324711 +1 -3.5397597 +1
Pb -1.99224587 +1 -0.5244425 +1 -7.0519525 +1
Pb 2.51808517 +1 0.5543397 +1 -2.6238976 +1
Pb -4.11301208 +1 -2.9876032 +1 -5.2958567 +1
Pb 5.05800720 +1 1.1134869 +1 0.0000002 +1
Pb 0.94499530 +1 -1.8741162 +1 -5.2958563 +1
O -3.11790453 +1 -2.9006117 +1 -3.0490158 +1
O 4.43099433 +1 -0.6455724 +1 1.5995833 +1
O 3.75026816 +1 2.4466232 +1 -1.5995831 +1
O -3.17336731 +1 -2.6486723 +1 -7.5426972 +1
O 0.62347337 +1 1.7751385 +1 1.5831188 +1
O 0.46067929 +1 -4.2813773 +1 -5.4248426 +1
O -0.50544103 +1 0.1072205 +1 -5.1668697 +1
O 1.31127950 +1 -1.3492161 +1 -1.5831195 +1
O 3.92654294 +1 -0.3478255 +1 -1.2031368 +1
O -3.08956363 +1 -1.0356307 +1 -5.2214340 +1
O -2.36447684 +1 -4.3293326 +1 -5.3702740 +1
O 3.41748587 +1 1.9645650 +1 1.2031362 +1
O -0.45699634 +1 -2.1065563 +1 -6.9821362 +1
O 1.12732556 +1 1.4801140 +1 -1.1838709 +1
O 1.64466202 +1 -0.8698842 +1 1.1838801 +1
O -0.42499644 +1 -2.2519149 +1 -3.6095671 +1
H -3.78797955 +1 -2.9080762 +1 -2.3225042 +1
H 5.20740086 +1 -1.1211194 +1 1.9841911 +1
H 4.25520023 +1 3.2042484 +1 -1.9841906 +1
H -3.78463110 +1 -2.9232862 +1 -8.2692088 +1
H -0.09988460 +1 2.0097133 +1 2.2144691 +1
H 1.25754439 +1 -4.8498599 +1 -5.2880696 +1
H -0.02096886 +1 0.9577810 +1 -5.3036428 +1
H 0.75329962 +1 -1.8658682 +1 -2.2144692 +1
Pb -1.97247940 +1 -0.7182325 +1 -3.3462502 +1
Tv 9.10039319 +1 2.0033910 +1 -0.0000001 +1
Tv -1.57576882 +1 7.1579208 +1 3.2623964 +1
Tv 0.70139960 +1 -3.1861051 +1 7.3293160 +1
Optimized PM7 data set:
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Trilead dihydroxide dioxide (Pb3O4H2)
Pb 0.04346653 +1 -0.0218993 +1 -0.0159482 +1
Pb 2.94076838 +1 -1.9053291 +1 -0.2002129 +1
Pb 1.89345764 +1 2.8971498 +1 0.1833921 +1
Pb -1.07600751 +1 -4.0922094 +1 -6.9713943 +1
Pb 2.43749411 +1 0.3027578 +1 2.4483736 +1
Pb -1.09201864 +1 -4.0525281 +1 -3.4880817 +1
Pb -1.81369138 +1 -0.6827072 +1 -7.0126790 +1
Pb 2.37284666 +1 0.6834925 +1 -2.4644727 +1
Pb -3.82568832 +1 -2.8906818 +1 -5.2618219 +1
Pb 4.77796364 +1 1.0113564 +1 -0.0000778 +1
Pb 0.90689828 +1 -1.8476625 +1 -5.2385854 +1
O -2.89500238 +1 -2.6240409 +1 -3.2064200 +1
O 4.15511707 +1 -0.7475620 +1 1.3038449 +1
O 3.49311353 +1 2.3566167 +1 -1.3111875 +1
O -2.84648231 +1 -2.7368265 +1 -7.3055042 +1
O 0.71391671 +1 1.4599913 +1 1.5689905 +1
O 0.39211760 +1 -4.0654095 +1 -5.1848394 +1
O -0.48494453 +1 -0.0486561 +1 -5.3043356 +1
O 1.28371189 +1 -1.0890706 +1 -1.5932023 +1
O 3.82786871 +1 -0.3386220 +1 -1.3187716 +1
O -3.00337068 +1 -0.9428776 +1 -5.2825332 +1
O -2.26357024 +1 -4.3143615 +1 -5.2296487 +1
O 3.34278373 +1 1.8404085 +1 1.3103888 +1
O -0.27044777 +1 -2.1350321 +1 -6.9691591 +1
O 0.96058468 +1 1.5237795 +1 -1.1281256 +1
O 1.51176337 +1 -1.0493244 +1 1.1050230 +1
O -0.30005713 +1 -2.0866955 +1 -3.5216113 +1
H -3.54576041 +1 -2.6132324 +1 -2.4925789 +1
H 4.90473676 +1 -1.2378423 +1 1.6651953 +1
H 3.97293844 +1 3.1152323 +1 -1.6665514 +1
H -3.42637469 +1 -3.0178952 +1 -8.0254880 +1
H 0.01977923 +1 1.6761615 +1 2.2046580 +1
H 1.15923095 +1 -4.6317791 +1 -5.0332026 +1
H -0.02358012 +1 0.7866012 +1 -5.4519781 +1
H 0.74850214 +1 -1.5753735 +1 -2.2334911 +1
Pb -1.85255049 +1 -0.6498735 +1 -3.5279031 +1
Tv 8.62835577 +1 1.8935540 +1 0.0340877 +1
Tv -1.55301423 +1 7.0342564 +1 3.2610628 +1
Tv 0.66481046 +1 -3.2005023 +1 7.1897278 +1
Optimized PM6_D3H4 data set:
MERS=(1,1,1) CHARGE=0 EF OUTPUT THREADS=1 PM6-D3H4 GRADIENTS
Trilead dihydroxide dioxide (Pb3O4H2) (PM6-D3H4)
Pb -0.16514313 +1 -0.0416964 +1 -0.0803828 +1
Pb 2.98337395 +1 -2.0627753 +1 0.4756605 +1
Pb 1.87295075 +1 3.1034391 +1 -0.7003285 +1
Pb -1.20594963 +1 -3.5941838 +1 -7.5059634 +1
Pb 2.32499460 +1 1.1194191 +1 2.4982225 +1
Pb -0.98360860 +1 -4.6282052 +1 -3.8595086 +1
Pb -2.01024318 +1 -0.0032240 +1 -6.4577574 +1
Pb 2.54127905 +1 -0.0606596 +1 -2.7152204 +1
Pb -4.08309638 +1 -2.8801416 +1 -5.1421446 +1
Pb 5.02957161 +1 1.0867405 +1 -0.1299006 +1
Pb 1.11013239 +1 -1.7522818 +1 -5.1896755 +1
O -2.90463329 +1 -3.3634684 +1 -2.8466089 +1
O 4.28926099 +1 -0.3379111 +1 1.9170476 +1
O 3.74546131 +1 2.0871245 +1 -2.1921197 +1
O -3.24134345 +1 -1.9759328 +1 -7.4286923 +1
O 0.39536507 +1 2.2002109 +1 1.1282693 +1
O 0.60693323 +1 -4.2162974 +1 -5.8681686 +1
O -0.36006674 +1 0.2706160 +1 -4.4740994 +1
O 1.24141444 +1 -1.8428386 +1 -1.3277027 +1
O 3.79873742 +1 -0.6239306 +1 -0.9497907 +1
O -2.89232692 +1 -1.0184652 +1 -4.6754034 +1
O -2.22950466 +1 -4.0779676 +1 -5.6368769 +1
O 3.21632625 +1 2.1328588 +1 0.7173252 +1
O -0.54087297 +1 -1.6059937 +1 -6.7294462 +1
O 1.17516730 +1 1.1168632 +1 -1.4808537 +1
O 1.55981723 +1 -0.5360937 +1 1.2928243 +1
O -0.30482630 +1 -2.5586452 +1 -3.6276418 +1
H -3.32594248 +1 -3.5263873 +1 -1.9983659 +1
H 4.87641821 +1 -0.7900593 +1 2.5200129 +1
H 4.05550341 +1 2.7607577 +1 -2.7964033 +1
H -3.72758129 +1 -2.0010285 +1 -8.2543075 +1
H -0.18230192 +1 2.6824785 +1 1.7172554 +1
H 1.25449453 +1 -4.9206924 +1 -5.9329244 +1
H -0.08026698 +1 1.1845321 +1 -4.4110448 +1
H 0.88881392 +1 -2.5172142 +1 -1.9167660 +1
Pb -1.74567991 +1 -1.0372912 +1 -2.8216707 +1
Tv 8.50387144 +1 1.8825328 +1 -0.1308984 +1
Tv -1.49005791 +1 6.9221202 +1 3.1737812 +1
Tv 0.82417962 +1 -3.1351831 +1 7.0883793 +1