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

Cs(plus)(H2O)3.Cl   6305 Cs(+)(H2O)3.Cl

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    #  Species Formula
  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.Cl H6O3ClCs
  6306 Cs(+)(H2O)3.Cl (Geo)H6O3ClCs
  6307 Cesium bromideBrCs
  6308 Cesium bromide (Geo)BrCs
  6309 Cesium bromide, anionBrCs
  6310 Cs(+)(H2O)3.BrH6O3BrCs
  6311 Cs(+)(H2O)3.Br (Geo)H6O3BrCs
  6312 Cesium iodideICs
  6313 Cesium iodide (Geo)ICs
  6314 Cesium iodide, anionICs
  6315 Cs(+)(H2O)3.IH6O3ICs


ΔHf: -247.4 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: 5.8 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
Cs(+)(H2O)3.Cl
 H=-247.4 HR=PW91D D=5.8 DR=PW91D
 Cs     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     3.26493301 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     3.28982686 +1   95.1265308 +1    0.0000000 +0     1     2     0
 Cl     3.16092211 +1   60.0920556 +1   46.9225909 +1     3     1     2
  O     3.29534846 +1   93.1977968 +1   95.6411026 +1     1     2     3
  H     0.97922221 +1   81.1281448 +1  -42.8383567 +1     2     1     3
  H     0.94937397 +1  165.5404746 +1 -117.4894255 +1     2     1     6
  H     0.95055569 +1  176.1289715 +1  178.2161372 +1     3     1     4
  H     0.98054770 +1   79.3396392 +1   45.2871390 +1     3     1     2
  H     0.97978837 +1   78.9679905 +1  -50.2898530 +1     5     1     2
  H     0.95032456 +1  175.6488617 +1  148.0371646 +1     5     1    10