Accuracy

Cs(plus)(H2O)3.Br   6309 Cs(+)(H2O)3.Br

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    #  Species Formula
  6299 Cesium sulfate, anionO4SCs
  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.Br H6O3BrCs
  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


ΔHf: -238.2 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: 5.9 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.Br
 H=-238.2 HR=PW91D D=5.9 DR=PW91D
 Cs     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     3.31985019 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     3.21491202 +1   98.6024058 +1    0.0000000 +0     1     2     0
 Br     3.27213234 +1   61.1248255 +1   51.9364010 +1     3     1     2
  O     3.23828889 +1   94.0756543 +1  103.2626452 +1     1     2     3
  H     0.96932690 +1   91.5390199 +1  -58.1109086 +1     2     1     3
  H     0.95335929 +1  150.2970760 +1  124.8664154 +1     2     1     6
  H     0.96525777 +1  100.8905751 +1   51.9888669 +1     3     1     4
  H     0.96548947 +1   99.3573785 +1   -1.2839330 +1     3     1     2
  H     0.96523669 +1   99.6074212 +1 -105.2894562 +1     5     1     2
  H     0.96446078 +1  100.0473176 +1  105.1934024 +1     5     1    10