Accuracy
Y(III)O9 (BONTUT)
4575 Y(III)O9 (BONTUT)
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Geometry predicted using PM7
ΔHf: -457.2 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.
PM7
Y(III)O9 (BONTUT)
H=-457.2 HR=PW91D
Y 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 2.37440261 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 2.11302566 +1 63.7745784 +1 0.0000000 +0 2 1 0
O 2.38023993 +1 109.7805941 +1 35.7740874 +1 1 2 3
O 2.38991970 +1 152.2562507 +1 -78.6618161 +1 1 2 4
O 2.11385984 +1 63.0099051 +1 -38.3180242 +1 5 1 2
O 2.19388751 +1 124.3781728 +1 -1.5457319 +1 5 1 6
O 2.25366598 +1 92.1802494 +1 -113.9143537 +1 1 2 5
O 2.17128859 +1 99.8567113 +1 -99.5269665 +1 8 1 2
O 2.17286328 +1 59.4323831 +1 174.5940348 +1 9 8 1
O 2.34926826 +1 139.7533564 +1 -75.1301539 +1 1 2 8
O 2.34865033 +1 66.8554323 +1 -5.9522854 +1 1 2 11
N 1.28493187 +1 98.4192923 +1 -0.1498187 +1 2 1 3
N 1.19571821 +1 29.4482665 +1 1.2937295 +1 7 5 1
N 1.19920823 +1 28.7879931 +1 -1.0016550 +1 10 9 8
H 0.99966461 +1 101.5864599 +1 50.0226240 +1 11 1 2
H 0.97763283 +1 108.3012529 +1 111.3536354 +1 11 1 16
H 1.00047827 +1 101.4625026 +1 120.6474568 +1 12 1 2
H 0.97941382 +1 109.0771616 +1 -111.3210498 +1 12 1 18
H 0.98017809 +1 108.2119189 +1 -40.0793086 +1 4 1 2
H 0.98278111 +1 105.8872807 +1 -112.4428851 +1 4 1 20
O 1.19484490 +1 124.6858379 +1 -179.3250592 +1 13 2 1