Accuracy

Zr(IV)(Cp)2I2 (IDCPZR)   6096 Zr(IV)(Cp)2I2 (IDCPZR)

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    #  Species Formula
  6086 Sr(II)N2O2I2 (TAQPUW) (Geo)C9H28N2O3SrI2
  6087 Sr(II)N2O2I2 (TAQPUW)C9H28N2O3SrI2
  6088 cis-Sr(II)(H2O)4.I2H8O4SrI2
  6089 cis-Sr(II)(H2O)4.I2 (Geo)H8O4SrI2
  6090 Sr(II)O6I2 (FOGRUP) (Geo)C12H30O6SrI2
  6091 Sr(II)O6I2 (FOGRUP)C12H30O6SrI2
  6092 Y(III)O5I2(+) (ERASIZ) (Geo)C20H40O5YI2
  6093 Y(III)O5I2(+) (ERASIZ)C20H40O5YI2
  6094 Zirconium diiodideZrI2
  6095 Zr(IV)(Cp)2I2 (IDCPZR) (Geo)C10H10ZrI2
  6096 Zr(IV)(Cp)2I2 (IDCPZR) C10H10ZrI2
  6097 Zirconium(IV) oxide diiodideOZrI2
  6098 Zirconium(IV) oxide diiodide (Geo)OZrI2
  6099 Bicyclopentadienyl molybdenum diiodideC10H10MoI2
  6100 Mo(Cp)2I2C10H10MoI2
  6101 Molybdenum(VI) dioxide diiodideO2MoI2
  6102 Molybdenum(VI) diiodide dioxide (Geo)O2MoI2
  6103 Ruthenium(IV) oxide diiodideORuI2
  6104 RuN2(CO)2I2 (TAWVUI) (Geo)C12H8N2O2RuI2
  6105 RuN2(CO)2I2 (TAWVUI)C12H8N2O2RuI2
  6106 Ru(CO)4I2 (FOJBIP) (Geo)C4O4RuI2


ΔHf: -48.8 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.
Dipole: 5.4 Debye,     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
Zr(IV)(Cp)2I2 (IDCPZR)
 H=-48.8 HR=PW91D D=5.43 DR=PW91D
 Zr     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  I     2.93818371 +1    0.0000000 +0    0.0000000 +0     1     0     0
  I     2.93822132 +1   97.5923497 +1    0.0000000 +0     1     2     0
  C     2.51298001 +1   89.2063186 +1  -85.3371921 +1     1     2     3
  C     2.51413239 +1   84.2471735 +1  175.1119496 +1     1     2     4
  C     1.42627653 +1   72.9269536 +1   79.7723444 +1     5     1     2
  C     1.42439631 +1  108.0929431 +1   64.3862626 +1     6     5     1
  C     1.43159059 +1  107.8873126 +1    0.2688368 +1     7     6     5
  C     1.42595345 +1  107.8494200 +1    0.6352563 +1     8     7     6
  H     1.07939052 +1  124.6167874 +1   52.5624921 +1     4     1     2
  H     2.23496654 +1   86.3630078 +1  102.8934194 +1     4     1    10
  H     2.68638599 +1   85.0651281 +1   60.5881905 +1    11     4     1
  H     2.68791176 +1  107.9597120 +1    3.4474013 +1    12    11     4
  H     2.23389578 +1   86.7430997 +1  153.7579704 +1     4     1    11
  H     1.07931733 +1  124.7798305 +1 -122.0891002 +1     5     1     6
  H     1.07897057 +1  125.6889249 +1  172.9036095 +1     6     5     7
  H     1.07623189 +1  125.8617679 +1  171.5947889 +1     7     6     8
  H     1.07630900 +1  125.7866486 +1  171.0429540 +1     8     7     9
  H     1.07923618 +1  125.6570118 +1  171.1616431 +1     9     8     7
  C     1.07921032 +1   31.1993286 +1   -7.0619638 +1    11     4    12
  C     1.07650466 +1   54.2029061 +1   -8.3541831 +1    12    11    13
  C     1.07628437 +1   54.2545386 +1   -8.4577846 +1    13    12    11
  C     1.07915251 +1   31.1538922 +1  -53.0268289 +1    14     4     1