Accuracy

ch3csr   6269 Methyl cesium (Geo)

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    #  Species Formula
  6259 Xenon sodium, cation (Geo)NaXe
  6260 Xenon chloride, anion (Geo)ClXe
  6261 Xenon potassium, cation (Geo)KXe
  6262 Xenon bromide, anion (Geo)BrXe
  6263 Xenon iodide, anion (Geo)IXe
  6264 Cesium, cationCs
  6265 Cesium, 2P(u) - 6s(0)6p(1)Cs
  6266 Cesium, 2S(g) - 6s(1)6p(0)Cs
  6267 Cesium, atomCs
  6268 Cesium, anionCs
  6269 Methyl cesium (Geo) CH3Cs
  6270 Methyl cesiumCH3Cs
  6271 Cesium cyclopentadienide (Geo)C5H5Cs
  6272 Cesium oxide (CsO)OCs
  6273 Cesium hydroxideHOCs
  6274 Cesium hydroxide (Geo)HOCs
  6275 CsBO2BO2Cs
  6276 Cs-OBO (Geo)BO2Cs
  6277 Cs(I)(C6)2O2(+) (WIVRAU) (Geo)C26H24O2Cs
  6278 Cs(I)(C6)2O2(+) (WIVRAU)C26H24O2Cs
  6279 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