Accuracy
Y(III)O9(3plus) (AYETHS01)
4573 Y(III)O9(3+) (AYETHS01)
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Geometry predicted using PM7
ΔHf: 9.5 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)O9(3+) (AYETHS01)
H=9.5 HR=PW91D
Y 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 4.07145736 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 2.23212483 +1 102.8779008 +1 0.0000000 +0 1 2 0
H 0.98085698 +1 127.7276246 +1 -167.0263121 +1 2 1 3
H 1.00850962 +1 121.9720325 +1 -122.8938234 +1 3 1 2
H 0.97315600 +1 127.4833692 +1 158.1189730 +1 3 1 5
O 4.07524685 +1 120.5600749 +1 143.4334716 +1 1 2 3
O 4.07279768 +1 120.0225665 +1 -179.3489216 +1 1 2 7
O 2.23001423 +1 37.2943917 +1 111.2156250 +1 1 2 8
O 2.23225997 +1 125.2780540 +1 23.6786011 +1 1 2 9
O 2.23166167 +1 37.3956713 +1 156.1172524 +1 1 2 10
O 2.23357519 +1 103.2659086 +1 -75.6481042 +1 1 2 11
O 2.23299971 +1 125.1050838 +1 100.2736501 +1 1 2 12
H 0.98087842 +1 127.7304116 +1 179.3913514 +1 2 1 4
H 0.98073239 +1 127.6115542 +1 158.7995143 +1 7 1 2
H 0.98084446 +1 127.8743407 +1 179.1872757 +1 7 1 15
H 0.98093342 +1 127.6959496 +1 -21.3545375 +1 8 1 2
H 0.98087357 +1 127.8007102 +1 179.4499727 +1 8 1 17
H 1.00864344 +1 122.1680465 +1 0.3476407 +1 9 1 2
H 0.97303520 +1 127.5170059 +1 159.2245557 +1 9 1 19
H 1.00846803 +1 122.1501651 +1 95.8901952 +1 10 1 2
H 0.97298801 +1 127.2483813 +1 157.9998668 +1 10 1 21
H 1.00772521 +1 122.0854834 +1 0.3824628 +1 11 1 2
H 0.97304902 +1 127.6366967 +1 159.3275913 +1 11 1 23
H 1.00739132 +1 121.9389355 +1 -123.2754071 +1 12 1 2
H 0.97339966 +1 127.7190796 +1 158.6334279 +1 12 1 25
H 1.00745743 +1 122.0059093 +1 95.1731999 +1 13 1 2
H 0.97314054 +1 127.3994846 +1 158.1123997 +1 13 1 27