Accuracy

cs(plus)(h2o)3.brr   6310 Cs(+)(H2O)3.Br (Geo)

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    #  Species Formula
  6300 Cs(I)O5S2(+) (RILGUO) (Geo)C16H24N2O5S2Cs
  6301 Cesium chlorideClCs
  6302 Cesium chloride (Geo)ClCs
  6303 Cesium chloride, anionClCs
  6304 Cs(+)(H2O)3.ClH6O3ClCs
  6305 Cs(+)(H2O)3.Cl (Geo)H6O3ClCs
  6306 Cesium bromideBrCs
  6307 Cesium bromide (Geo)BrCs
  6308 Cesium bromide, anionBrCs
  6309 Cs(+)(H2O)3.BrH6O3BrCs
  6310 Cs(+)(H2O)3.Br (Geo) H6O3BrCs
  6311 Cesium iodideICs
  6312 Cesium iodide (Geo)ICs
  6313 Cesium iodide, anionICs
  6314 Cs(+)(H2O)3.IH6O3ICs
  6315 Cs(+)(H2O)3.I (Geo)H6O3ICs
  6316 Cesium, dimerCs2
  6317 Cesium, dimer (Geo)Cs2
  6318 Cesium, dimer, anionCs2
  6319 Cesium oxide (Cs2O)OCs2
  6320 Cesium hydroxide dimerH2O2Cs2


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
Cs(+)(H2O)3.Br
 <Cs-O> <><> <Cs-Br> GR=PW91D
 Cs     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     2.91632800 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     3.27829844 +1   96.7084144 +1    0.0000000 +0     1     2     0
 Br     3.25332900 +1   60.9859452 +1   51.1235310 +1     3     1     2
  O     3.25689496 +1  100.1043749 +1   96.9082622 +1     1     2     3
  H     0.96834441 +1  102.5261965 +1  -99.9129378 +1     2     1     3
  H     0.96603056 +1  105.9288092 +1  107.5228923 +1     2     1     6
  H     0.96251617 +1  103.6616280 +1   57.5445399 +1     3     1     4
  H     0.96523511 +1   97.5560040 +1    3.1073320 +1     3     1     2
  H     0.96385803 +1  101.8884541 +1 -103.0505915 +1     5     1     2
  H     0.96491035 +1   99.5844936 +1  105.5933472 +1     5     1    10