Accuracy

Cs2I2r   6332 Cesium iodide, dimer (Geo)

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    #  Species Formula
  6322 Cs2O2 (ELOKOF)aC12H10O2Cs2
  6323 Cesium fluoride, dimer (Geo)F2Cs2
  6324 Cesium sulfateO4SCs2
  6325 Cs2SO4 (Geo)O4SCs2
  6326 Cs2S4 (JUPQIU) (Geo)C16H14S4Cs2
  6327 Cesium chloride, dimerCl2Cs2
  6328 Cesium chloride, dimer (Geo)Cl2Cs2
  6329 Cesium bromide, dimerBr2Cs2
  6330 Cesium bromide, dimer (Geo)Br2Cs2
  6331 Cesium iodide, dimerI2Cs2
  6332 Cesium iodide, dimer (Geo) I2Cs2
  6333 Cs(I)O6I2 (XIDBUH) (Geo)C24H48O12I2Cs2
  6334 CsO6I2 (NELMEW) (Geo)C24H48O12I2Cs2
  6335 CsO6I2 (NELMEW)C24H48O12I2Cs2
  6336 Cs2I3 anionI3Cs2
  6337 Cs(I)O3 (QQQAWS01) (Geo)C16H36O4Cs4
  6338 Cs(I)O3 (QQQAWS01)C16H36O4Cs4
  6339 Barium, dicationBa
  6340 Barium, cationBa
  6341 Barium, atomBa
  6342 Ba(II)N6(2+) (BINDAD10) (Geo)C8H32N8Ba


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
Cesium iodide, dimer
 <Cs-I> <><I-Cs-I> GR=PW91D
  I     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Cs     3.38622300 +1    0.0000000 +0    0.0000000 +0     1     0     0
  I     3.86273593 +1   93.2265240 +1    0.0000000 +0     2     1     0
 Cs     3.82867724 +1   90.9225813 +1   -0.0000747 +1     1     2     3