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

Cs(plus)(H2O)3.I   6315 Cs(+)(H2O)3.I

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    #  Species Formula
  6305 Cs(+)(H2O)3.ClH6O3ClCs
  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.I H6O3ICs
  6316 Cs(+)(H2O)3.I (Geo)H6O3ICs
  6317 Cesium, dimerCs2
  6318 Cesium, dimer (Geo)Cs2
  6319 Cesium, dimer, anionCs2
  6320 Cesium oxide (Cs2O)OCs2
  6321 Cesium hydroxide dimerH2O2Cs2
  6322 Cs2O2 (ELOKOF)a (Geo)C12H10O2Cs2
  6323 Cs2O2 (ELOKOF)aC12H10O2Cs2
  6324 Cesium fluoride, dimer (Geo)F2Cs2
  6325 Cesium sulfateO4SCs2


ΔHf: -223.3 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: 6.6 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.I
 H=-223.3 HR=PW91D D=6.6 DR=PW91D
 Cs     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     3.37167415 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     3.36462225 +1  107.1529588 +1    0.0000000 +0     1     2     0
  I     3.94656300 +1   58.7787255 +1   56.8938285 +1     3     1     2
  O     3.35191133 +1  105.5306937 +1  114.4223079 +1     1     2     3
  H     0.96669847 +1   91.7976197 +1  -49.5806377 +1     2     1     3
  H     0.95401334 +1  157.4143259 +1 -138.4869780 +1     2     1     6
  H     0.95362443 +1  162.4327518 +1 -170.9234755 +1     3     1     4
  H     0.96586898 +1   92.1922178 +1  -53.7759296 +1     3     1     5
  H     0.96752740 +1   91.5724580 +1  -71.6740927 +1     5     1     2
  H     0.95562266 +1  143.6551637 +1  117.1896632 +1     5     1    10