Accuracy

cis-Sr(II)(H2O)4.I2   6088 cis-Sr(II)(H2O)4.I2

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    #  Species Formula
  6078 AsC3I (ZODJOR)C3H9AsI2
  6079 Di-iodo-trimethyl-arsenic (Geo)C3H9AsI2
  6080 Rubidium iodide, dimer (Geo)Rb2I2
  6081 Rubidium iodide, dimerRb2I2
  6082 Strontium diiodide (Geo)SrI2
  6083 Strontium diiodideSrI2
  6084 Sr(II)N5I2 (TANQUU) (Geo)C10H15N5SrI2
  6085 Sr(II)N5I2 (TANQUU)C10H15N5SrI2
  6086 Sr(II)N2O2I2 (TAQPUW) (Geo)C9H28N2O3SrI2
  6087 Sr(II)N2O2I2 (TAQPUW)C9H28N2O3SrI2
  6088 cis-Sr(II)(H2O)4.I2 H8O4SrI2
  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


ΔHf: -326.8 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
cis-Sr(II)(H2O)4.I2
 H=-326.8 HR=PW91D D=5.4 DR=PW91D
 Sr     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  I     3.18726658 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.16917421 +1   80.6832320 +1    0.0000000 +0     1     2     0
  O     2.20677128 +1   77.5021136 +1  109.7612787 +1     1     2     3
  O     2.16830470 +1   80.3704106 +1  116.8747921 +1     1     2     4
  I     3.18758933 +1  134.5753556 +1   66.5270602 +1     1     2     5
  O     2.21528643 +1  148.1487550 +1 -172.2865571 +1     1     2     6
  H     0.97777513 +1  118.0423721 +1 -160.9724020 +1     7     1     4
  H     0.96241000 +1  122.8120461 +1 -134.2534060 +1     7     1     8
  H     0.97606698 +1  119.7312534 +1    5.7843355 +1     4     1     2
  H     0.96051485 +1  124.5600360 +1 -141.1166748 +1     4     1    10
  H     0.97341287 +1  121.2821336 +1   -1.6771910 +1     3     1     2
  H     0.97373145 +1  121.5781388 +1 -137.6797881 +1     3     1    12
  H     0.97304072 +1  121.4795242 +1  136.0631343 +1     5     1     2
  H     0.97375780 +1  121.1714555 +1 -137.6161549 +1     5     1    14