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

ch3csr   6270 Methyl cesium (Geo)

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    #  Species Formula
  6260 Xenon sodium, cation (Geo)NaXe
  6261 Xenon chloride, anion (Geo)ClXe
  6262 Xenon potassium, cation (Geo)KXe
  6263 Xenon bromide, anion (Geo)BrXe
  6264 Xenon iodide, anion (Geo)IXe
  6265 Cesium, cationCs
  6266 Cesium, 2P(u) - 6s(0)6p(1)Cs
  6267 Cesium, 2S(g) - 6s(1)6p(0)Cs
  6268 Cesium, atomCs
  6269 Cesium, anionCs
  6270 Methyl cesium (Geo) CH3Cs
  6271 Methyl cesiumCH3Cs
  6272 Cesium cyclopentadienide (Geo)C5H5Cs
  6273 Cesium oxide (CsO)OCs
  6274 Cesium hydroxideHOCs
  6275 Cesium hydroxide (Geo)HOCs
  6276 CsBO2BO2Cs
  6277 Cs-OBO (Geo)BO2Cs
  6278 Cs(I)(C6)2O2(+) (WIVRAU) (Geo)C26H24O2Cs
  6279 Cs(I)(C6)2O2(+) (WIVRAU)C26H24O2Cs
  6280 Cesium nitrite (Geo)NO2Cs


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
Methyl cesium
 <Cs-C> GR=PW91D
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Cs     2.95515900 +1    0.0000000 +0    0.0000000 +0     1     0     0
  H     1.04726324 +1  101.4414397 +1    0.0000000 +0     1     2     0
  H     1.04737687 +1  100.8319138 +1  120.0317012 +1     1     2     3
  H     1.04735041 +1  100.9890853 +1  119.8903077 +1     1     2     4