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

Cs(plus)(H2O)3.F   6296 Cs(+)(H2O)3.F

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    #  Species Formula
  6286 Cs(I)O6(+) (CSTHXD)C12H24O6Cs
  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.F H6O3FCs
  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


ΔHf: -271.3 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: 4.9 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.F
 H=-271.3 HR=PW91D D=4.9 DR=PW91D DWT=0.5
 Cs     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     3.32189472 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     3.53575659 +1   97.3979548 +1    0.0000000 +0     1     2     0
  F     2.80013836 +1   42.5769694 +1  -48.5375677 +1     2     1     3
  O     3.21664072 +1  114.7534852 +1  -74.1874342 +1     4     2     1
  H     0.96455093 +1   85.2187188 +1   53.2181146 +1     2     1     4
  H     0.96576683 +1   83.0131806 +1 -103.3213579 +1     2     1     6
  H     0.95241068 +1  147.4548840 +1  118.3522525 +1     3     1     2
  H     0.96848718 +1   66.6484907 +1  -57.7003292 +1     3     1     5
  H     0.96776464 +1   25.4677167 +1 -107.4277857 +1     5     4     2
  H     0.95266253 +1  130.1992836 +1   -1.5027009 +1     5     4    10