Accuracy
Y(III)O8(3plus) (BEJDOJ)
4569 Y(III)O8(3+) (BEJDOJ)
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Geometry predicted using PM7
ΔHf: 78.9 kcal/mol, REF: Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
CHARGE=3 PM7
Y(III)O8(3+) (BEJDOJ)
H=78.9 HR=PW91D
Y 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 2.22372738 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 2.28685509 +1 97.4791801 +1 0.0000000 +0 1 2 0
O 2.21349011 +1 75.6312915 +1 91.2781299 +1 1 2 3
O 4.03132462 +1 38.2597741 +1 -0.0120272 +1 1 2 4
O 2.21650169 +1 101.9977376 +1 99.4983336 +1 1 2 5
O 4.03341397 +1 139.2327000 +1 -3.9473044 +1 1 2 6
O 2.22788452 +1 175.0045468 +1 -57.5155182 +1 1 2 7
O 2.28001740 +1 84.2907221 +1 -170.2099085 +1 1 2 5
H 1.00759050 +1 121.8469124 +1 -91.1147632 +1 2 1 3
H 0.97366781 +1 129.6988149 +1 170.8182729 +1 2 1 10
H 0.98143399 +1 124.7182200 +1 -34.1637197 +1 3 1 2
H 0.98181072 +1 124.8864355 +1 151.3042476 +1 3 1 12
H 1.01782016 +1 122.0013378 +1 -0.1628352 +1 4 1 2
H 0.97336520 +1 129.5295853 +1 167.1007884 +1 4 1 14
H 0.98281834 +1 127.8764081 +1 -92.0747893 +1 5 1 2
H 0.98271171 +1 127.6990205 +1 -177.8362410 +1 5 1 16
H 0.97416096 +1 129.1544411 +1 -13.3468892 +1 6 1 2
H 1.01736764 +1 121.7886525 +1 -162.6655407 +1 6 1 18
H 0.98305791 +1 128.0830762 +1 94.2020709 +1 7 1 2
H 0.98286303 +1 127.4881617 +1 -178.2926747 +1 7 1 20
H 0.97375644 +1 129.8685393 +1 163.9193065 +1 8 1 6
H 1.00990550 +1 121.2637622 +1 -163.7422474 +1 8 1 22
H 0.98108685 +1 125.0414318 +1 130.6349084 +1 9 1 2
H 0.98177725 +1 124.7076011 +1 152.6497776 +1 9 1 24