PM7 Accuracy Date:Mon Feb 11 04:20:05 2019

bicyclopentadienyl yttrium   4548 Bicyclopentadienyl yttrium(II) (Geo)

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    #  Species Formula
  4538 Sr(II)(H2O)5.BrH10O5BrSr
  4539 Sr(II)(H2O)5.Br (Geo)H10O5BrSr
  4540 Strontium dibromideBr2Sr
  4541 Sr(II)N5Br2 (TANWAG) (Geo)C25H25N5Br2Sr
  4542 Sr(II)N5Br2 (TANWAG)C25H25N5Br2Sr
  4543 cis-Sr(II)(H2O)4.Br2H8O4Br2Sr
  4544 cis-Sr(II)(H2O)4.Br2 (Geo)H8O4Br2Sr
  4545 Yttrium, cationY
  4546 Yttrium, atomY
  4547 Trimethyl yttrium(III) (Geo)C3H9Y
  4548 Bicyclopentadienyl yttrium(II) (Geo) C10H10Y
  4549 Tricyclopentadienyl yttrium(III)C15H15Y
  4550 Y(Cp)2CN (CIGZEX) (Geo)C19H22NY
  4551 Y(Cp)2CN (CIGZEX)C19H22NY
  4552 Y(III)N3 (FAMVEV) (Geo)C27H54N3Y
  4553 Y(III)N3 (FAMVEV)C27H54N3Y
  4554 Y(II)(NH3)6H18N6Y
  4555 Y(II)(NH3)6 (Geo)H18N6Y
  4556 Y(III)N8(3+) (ROGRUA) (Geo)C8H32N8Y
  4557 Y(III)N8(3+) (ROGRUA)C8H32N8Y
  4558 Y(III)N9(3+) (XAWXIC) (Geo)C45H33N9Y


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.
  
 UHF SHIFT=10 PM7
Bicyclopentadienyl yttrium(II)
 <Y-C> GR=PW91D
  Y     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     2.57800000 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.46032747 +1   99.7988657 +1    0.0000000 +0     2     1     0
  C     1.46083703 +1   99.5103083 +1  107.4245309 +1     2     1     3
  C     1.37864486 +1  108.6730805 +1   99.4020239 +1     3     2     1
  C     1.43889333 +1  108.6475941 +1    2.2012301 +1     5     3     2
  C     3.02332700 +1  148.3624851 +1  121.6144372 +1     1     2     3
  C     1.42171852 +1   76.1119263 +1  123.2835145 +1     7     1     2
  C     1.42167834 +1   76.0906706 +1  112.9254301 +1     7     1     8
  C     1.42244133 +1  108.0135275 +1   70.1318839 +1     8     7     1
  C     1.42275612 +1  107.9726244 +1   -0.0320614 +1    10     8     7
  H     1.07419302 +1  101.5939165 +1  126.2222259 +1     2     1     4
  H     1.06840286 +1  124.0060680 +1  177.7930297 +1     3     2     5
  H     1.06830052 +1  124.0538326 +1   82.6335729 +1     4     2     1
  H     1.06850469 +1  127.2095277 +1  178.5353741 +1     5     3     6
  H     1.06853804 +1  124.1435483 +1  178.5964355 +1     6     5     3
  H     1.06579591 +1  118.0391894 +1  123.5200645 +1     7     1     9
  H     1.06588115 +1  125.9064408 +1  175.0771678 +1     8     7    10
  H     1.06592817 +1  125.8927070 +1  114.8072315 +1     9     7     1
  H     1.06602845 +1  125.9207318 +1  174.9259876 +1    10     8    11
  H     1.06606912 +1  125.8915366 +1  174.9341802 +1    11    10     8