Y(III)(Cp)2O2(plus) (PEZDAZ)

Y(III)(Cp)2O2(plus) (PEZDAZ) 4564 Y(III)(Cp)2O2(+) (PEZDAZ)

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#	Species	Formula
4554	Y(III)N8(3+) (ROGRUA) (Geo)	C8H32N8Y
4555	Y(III)N8(3+) (ROGRUA)	C8H32N8Y
4556	Y(III)N9(3+) (XAWXIC) (Geo)	C45H33N9Y
4557	Y(III)N9(3+) (XAWXIC)	C45H33N9Y
4558	Yttrium(II) oxide (Geo)	OY
4559	Yttrium(II) oxide	OY
4560	Yttrium oxide, anion	OY
4561	Y(Cp)3O (BACZOU) (Geo)	C19H23OY
4562	Y(Cp)3O (BACZOU)	C19H23OY
4563	Y(III)(Cp)2O2(+) (PEZDAZ) (Geo)	C16H22O2Y
4564	Y(III)(Cp)2O2(+) (PEZDAZ)	C16H22O2Y
4565	Yttrium(III) hexaquo (Geo)	H12O6Y
4566	Y(II)(H2O)6	H12O6Y
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

ΔH_f: -13.5 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=1 PM7
Y(III)(Cp)2O2(+) (PEZDAZ)
 H=-13.5 HR=PW91D
  Y     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     2.26270141 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.26232289 +1  107.2926976 +1    0.0000000 +0     1     2     0
  C     2.68898733 +1   89.2460171 +1  119.0900014 +1     1     2     3
  C     1.44555138 +1  100.3033417 +1 -143.8808382 +1     4     1     2
  C     1.38453778 +1  108.7672159 +1   91.1657519 +1     5     4     1
  C     1.43213750 +1  108.7478808 +1    1.0423689 +1     6     5     4
  C     1.38553320 +1  108.3701526 +1    0.0073970 +1     7     6     5
  C     1.48470638 +1  127.3549078 +1 -177.6636008 +1     8     7     6
  C     1.46405012 +1  120.1917054 +1  -79.2552049 +1     2     1     3
  C     1.43866837 +1  116.0798995 +1 -145.6810773 +1     2     1    10
  C     2.68901895 +1  118.0765481 +1  142.2450687 +1     1     2     4
  C     1.44573198 +1  100.1300830 +1  -34.5424019 +1    12     1     2
  C     1.38456901 +1  108.7636027 +1   91.0797806 +1    13    12     1
  C     1.43208734 +1  108.7521652 +1    1.0615830 +1    14    13    12
  C     1.46001183 +1   89.8551164 +1  105.7817095 +1    12     1    13
  C     1.48475068 +1  123.9910447 +1   77.7850108 +1    16    12     1
  C     1.46407069 +1  120.2848489 +1  -79.5485957 +1     3     1     2
  C     1.43838630 +1  116.1605517 +1 -146.0521016 +1     3     1    18
  H     1.06991770 +1  104.5578088 +1 -128.8878528 +1     4     1     5
  H     1.07082118 +1  124.2718468 +1  176.0563656 +1     5     4     6
  H     1.07064113 +1  126.8963697 +1  177.0040935 +1     6     5     7
  H     1.06967757 +1  124.4782962 +1  178.3384326 +1     7     6     8
  H     1.12008194 +1  109.4713332 +1  -46.9140562 +1     9     8     7
  H     1.11144841 +1  111.1495951 +1 -113.8942727 +1     9     8    24
  H     1.11120230 +1   99.7296794 +1   64.2952083 +1    10     2     1
  H     1.10381788 +1  107.2939467 +1  115.2638286 +1    10     2    26
  H     1.10915109 +1  103.2233892 +1  -36.0264906 +1    11     2     1
  H     1.09857495 +1  108.5015254 +1 -116.7861790 +1    11     2    28
  H     1.09555380 +1  109.8956256 +1 -122.3416153 +1    11     2    29
  H     1.06982534 +1  104.7279978 +1  125.3294295 +1    12     1    16
  H     1.07079892 +1  124.2603204 +1  176.0332687 +1    13    12    14
  H     1.07066674 +1  126.8992777 +1  177.0196780 +1    14    13    15
  H     1.06968614 +1  124.4788534 +1  178.3320716 +1    15    14    13
  H     1.11143653 +1  111.1533330 +1   22.8587123 +1    17    16    12
  H     1.12007316 +1  109.4839136 +1  113.8922857 +1    17    16    35
  H     1.10373786 +1  107.3180323 +1  179.7379973 +1    18     3     1
  H     1.11116444 +1   99.7578817 +1 -115.3081366 +1    18     3    37
  H     1.09565123 +1  109.8592587 +1   85.2605249 +1    19     3     1
  H     1.09851922 +1  108.5180358 +1  122.3063692 +1    19     3    39
  H     1.10913922 +1  103.2594685 +1  116.8113332 +1    19     3    40