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

cis-sr(ii)(h2o)4.i2r   6090 cis-Sr(II)(H2O)4.I2 (Geo)

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    #  Species Formula
  6080 Di-iodo-trimethyl-arsenic (Geo)C3H9AsI2
  6081 Rubidium iodide, dimer (Geo)Rb2I2
  6082 Rubidium iodide, dimerRb2I2
  6083 Strontium diiodide (Geo)SrI2
  6084 Strontium diiodideSrI2
  6085 Sr(II)N5I2 (TANQUU) (Geo)C10H15N5SrI2
  6086 Sr(II)N5I2 (TANQUU)C10H15N5SrI2
  6087 Sr(II)N2O2I2 (TAQPUW) (Geo)C9H28N2O3SrI2
  6088 Sr(II)N2O2I2 (TAQPUW)C9H28N2O3SrI2
  6089 cis-Sr(II)(H2O)4.I2H8O4SrI2
  6090 cis-Sr(II)(H2O)4.I2 (Geo) H8O4SrI2
  6091 Sr(II)O6I2 (FOGRUP) (Geo)C12H30O6SrI2
  6092 Sr(II)O6I2 (FOGRUP)C12H30O6SrI2
  6093 Y(III)O5I2(+) (ERASIZ) (Geo)C20H40O5YI2
  6094 Y(III)O5I2(+) (ERASIZ)C20H40O5YI2
  6095 Zirconium diiodideZrI2
  6096 Zr(IV)(Cp)2I2 (IDCPZR) (Geo)C10H10ZrI2
  6097 Zr(IV)(Cp)2I2 (IDCPZR)C10H10ZrI2
  6098 Zirconium(IV) oxide diiodideOZrI2
  6099 Zirconium(IV) oxide diiodide (Geo)OZrI2
  6100 Bicyclopentadienyl molybdenum diiodideC10H10MoI2


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
 <Sr-I> <Sr-O><> <><><> <><><> <><I-Sr-I> GR=PW91D
 Sr     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  I     3.16095900 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.60442800 +1   79.6131355 +1    0.0000000 +0     1     2     0
  O     2.18583340 +1   79.5611492 +1  100.0810615 +1     1     2     3
  O     2.16527999 +1   80.7643401 +1  116.7979670 +1     1     2     4
  I     3.11568399 +1  126.2802380 +1   73.2563054 +1     1     2     5
  O     2.21059881 +1  153.5596465 +1  166.9871177 +1     1     2     6
  H     0.97850460 +1  117.4071599 +1 -151.2126555 +1     7     1     2
  H     0.96351225 +1  123.8588439 +1 -133.9674316 +1     7     1     8
  H     0.97676654 +1  119.5942586 +1    6.6997147 +1     4     1     2
  H     0.96329563 +1  122.9350326 +1 -137.5717938 +1     4     1    10
  H     0.96483856 +1  115.2875825 +1   -2.3892296 +1     3     1     2
  H     0.96459166 +1  115.5672772 +1 -123.6101918 +1     3     1    12
  H     0.97541642 +1  120.1059656 +1  127.5656674 +1     5     1     2
  H     0.97645596 +1  119.9075609 +1 -132.6108636 +1     5     1    14