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

cs(plus)(h2o)3.fr   6297 Cs(+)(H2O)3.F (Geo)

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    #  Species Formula
  6287 Cs(I)(Cp)O6 (QEXTOC) (Geo)C17H29O6Cs
  6288 Cs(I)(Cp)O6 (QEXTOC)C17H29O6Cs
  6289 Cs(I)O6N2(+) (CSCRYP10) (Geo)C18H36N2O6Cs
  6290 Cs(I)O6N2(+) (CSCRYP10)C18H36N2O6Cs
  6291 Cs(0)O8 (DUBCIM) (Geo)C24H48O12Cs
  6292 Cs(0)O8 (DUBCIM)C24H48O12Cs
  6293 Nonactin-cesium (NONACU) (Geo)C40H64O12Cs
  6294 Cesium fluorideFCs
  6295 Cesium fluoride (Geo)FCs
  6296 Cs(+)(H2O)3.FH6O3FCs
  6297 Cs(+)(H2O)3.F (Geo) H6O3FCs
  6298 Cesium tetrafluoroaluminateF4AlCs
  6299 Cesium metaphosphate (Geo)O3PCs
  6300 Cesium sulfate, anionO4SCs
  6301 Cs(I)O5S2(+) (RILGUO) (Geo)C16H24N2O5S2Cs
  6302 Cesium chlorideClCs
  6303 Cesium chloride (Geo)ClCs
  6304 Cesium chloride, anionClCs
  6305 Cs(+)(H2O)3.ClH6O3ClCs
  6306 Cs(+)(H2O)3.Cl (Geo)H6O3ClCs
  6307 Cesium bromideBrCs


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.F
 <Cs-O> <><> <Cs-F> GR=PW91D
 Cs     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     2.86338700 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     3.54662571 +1   98.6062943 +1    0.0000000 +0     1     2     0
  F     2.55606400 +1   49.7492657 +1  -47.5386867 +1     2     1     3
  O     3.20143130 +1  111.2617857 +1  -72.8752098 +1     4     2     1
  H     0.96861746 +1   93.2311460 +1   51.4534517 +1     2     1     4
  H     0.96850449 +1   95.1869031 +1 -102.8741635 +1     2     1     6
  H     0.95319379 +1  140.2734518 +1  118.6640562 +1     3     1     2
  H     0.96813329 +1   66.9701701 +1  -60.7903969 +1     3     1     5
  H     0.96729055 +1   21.9042256 +1 -122.3439873 +1     5     4     2
  H     0.95270007 +1  126.5744455 +1   -0.0565879 +1     5     4    10