Accuracy

gec2s2i (kadkuv)   5949 GeC2S2I (KADKUV)

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    #  Species Formula
  5939 Zn(II)N4I(+) (ZNETAM10) (Geo)C6H18N4ZnI
  5940 Zn(II)N4I(+) (ZNETAM10)C6H18N4ZnI
  5941 Gallium iodide (Geo)GaI
  5942 Gallium iodideGaI
  5943 GaH3-HI, complex (Geo)H4GaI
  5944 Iodogermane (Geo)H3GeI
  5945 IodogermaneH3GeI
  5946 GeO2I (IACGER) (Geo)C5H7O2GeI
  5947 GeO2I (IACGER)C5H7O2GeI
  5948 GeC2S2I (KADKUV) (Geo)C5H12NS2GeI
  5949 GeC2S2I (KADKUV) C5H12NS2GeI
  5950 As(V)IC2As(+) (FARRAR) (Geo)C4H12As2I
  5951 As(V)IC2As(+) (FARRAR)C4H12As2I
  5952 Iodine bromide (Geo)BrI
  5953 Iodine bromideBrI
  5954 1-Bromo-4-iodobutadieneC4H4BrI
  5955 1-Bromo-4-iodobutadiene (Geo)C4H4BrI
  5956 Titanium PH2 SH Br I (Geo)H3PSTiBrI
  5957 Titanium C Cl Br I (Geo)CH3ClTiBrI
  5958 V(V)(CH3)BrClFI (Geo)CH3FClVBrI
  5959 Rubidium iodide (Geo)RbI


ΔHf: -30.0 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.
  
 PM7
GeC2S2I (KADKUV)
 H=-30.0 HR=PW91D
 Ge     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  I     4.04620291 +1    0.0000000 +0    0.0000000 +0     1     0     0
  S     2.22930213 +1  103.9346250 +1    0.0000000 +0     1     2     0
  C     1.90055687 +1  101.3730882 +1  120.0955752 +1     1     2     3
  C     1.90100973 +1  100.8183660 +1  119.8626824 +1     1     2     4
  C     1.73211507 +1   88.5016649 +1    0.4319420 +1     3     1     2
  C     2.43025800 +1   95.5673629 +1  179.9311019 +1     6     3     1
  C     2.41820689 +1  157.5043468 +1   -0.9491086 +1     6     3     7
  H     1.09319019 +1  109.5928872 +1   53.7166918 +1     4     1     2
  H     1.09099110 +1  110.4176481 +1 -119.5582697 +1     4     1     9
  H     1.09064063 +1  110.0008997 +1 -120.3822210 +1     4     1    10
  H     1.09297006 +1  109.5761208 +1  -54.2985765 +1     5     1     2
  H     1.09059172 +1  109.9839467 +1 -120.1613180 +1     5     1    12
  H     1.09113701 +1  110.3326126 +1 -120.2717335 +1     5     1    13
  H     1.10188667 +1  138.7467540 +1  177.0788625 +1     7     6     3
  H     1.10814645 +1   95.3791723 +1 -124.2118641 +1     7     6    15
  H     1.10802585 +1   96.8606093 +1 -109.0261528 +1     7     6    16
  H     1.10202095 +1  139.1614141 +1   -0.2153183 +1     8     6     3
  H     1.10870677 +1   95.5439364 +1 -124.8388438 +1     8     6    18
  H     1.10863875 +1   96.2375733 +1 -109.0866660 +1     8     6    19
  S     1.85882792 +1  108.2805485 +1 -179.2182518 +1     6     3     8
  N     1.30176426 +1  126.2826084 +1 -179.9940689 +1     6     3    21