Accuracy

Y(III)O9 (BONTUT)   4575 Y(III)O9 (BONTUT)

(Previous)     (Back)     (Next)         Geometry predicted using PM7

   

    #  Species Formula
  4565 Yttrium(III) hexaquo (Geo)H12O6Y
  4566 Y(II)(H2O)6H12O6Y
  4567 Y(II)(H2O)6 (Geo)H12O6Y
  4568 Y(III)O8(3+) (BEJDOJ) (Geo)H16O8Y
  4569 Y(III)O8(3+) (BEJDOJ)H16O8Y
  4570 Y(III)O8 (YACACT) (Geo)C15H25O8Y
  4571 Y(III)O8 (YACACT)C15H25O8Y
  4572 Y(III)O9(3+) (AYETHS01) (Geo)H18O9Y
  4573 Y(III)O9(3+) (AYETHS01)H18O9Y
  4574 Y(III)O9 (BONTUT) (Geo)H6N3O12Y
  4575 Y(III)O9 (BONTUT) H6N3O12Y
  4576 Y(III)O9 (VARQOU) (Geo)C12H15O15Y
  4577 Y(III)O9 (VARQOU)C12H15O15Y
  4578 Y(III)O9 (AFARII) (Geo)C18H15N6O18Y
  4579 Y(III)O9 (AFARII)C18H15N6O18Y
  4580 Yttrium(I) fluorideFY
  4581 Yttrium(III) oxide fluorideOFY
  4582 Yttrium(III) trifluorideF3Y
  4583 Yttrium(III) tetrafluoride, anionF4Y
  4584 Yttrium(III) hexafluorideF6Y
  4585 Y(III)O6 (HEDJOP) (Geo)C18H23O6F18Y


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