Accuracy

ga(iii)c2f2(-) (cupquz)   3811 Ga(III)C2F2(-) (CUPQUZ)

(Previous)     (Back)     (Next)         Geometry predicted using PM7

    

    #  Species Formula
  3801 Ga(III)(ortho-C6H4O2)3(3-) (Geo)C18H12O6Ga
  3802 Gallium (III) EDTA (Geo)C10H12N2O8Ga
  3803 Gallium (III) EDTAC10H12N2O8Ga
  3804 Ga(III)(EDTA) (EDTAGA01) (Geo)C10H15N2O9Ga
  3805 Ga(III)(EDTA) (EDTAGA01)C10H15N2O9Ga
  3806 Ga(III)O6(3-) (COKFIR) (Geo)C6O12Ga
  3807 Ga(III)O6(3-) (COKFIR)C6O12Ga
  3808 Gallium fluoride (Geo)FGa
  3809 Gallium fluorideFGa
  3810 Ga(III)C2F2(-) (CUPQUZ) (Geo)C2H6F2Ga
  3811 Ga(III)C2F2(-) (CUPQUZ) C2H6F2Ga
  3812 [Ga(III)F2.(Me2N)](+)C2H6NF2Ga
  3813 [Ga(III)F2.(Me2N)](+) (Geo)C2H6NF2Ga
  3814 Gallium trifluoride (Geo)F3Ga
  3815 Gallium trifluorideF3Ga
  3816 Ga(III)F6(3-) (BUYFOQ01) (Geo)F6Ga
  3817 Ga(III)F6(3-) (BUYFOQ01)F6Ga
  3818 Ga(CH3O)2(CH3S)C3H9O2SGa
  3819 Ga(CH3O)2(CH3S) (Geo)C3H9O2SGa
  3820 [Ga(III)F2](+).H2SH2F2SGa
  3821 [Ga(III)F2](+).H2S (Geo)H2F2SGa


ΔHf: -210.7 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.
  
 CHARGE=-1 PM7
Ga(III)C2F2(-) (CUPQUZ)
 H=-210.7 HR=PW91D
 Ga     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  F     1.80485347 +1    0.0000000 +0    0.0000000 +0     1     0     0
  F     1.80464978 +1  102.8448822 +1    0.0000000 +0     1     2     0
  C     1.99465092 +1  106.9956646 +1 -112.6124665 +1     1     2     3
  H     1.08360206 +1  108.1295481 +1    9.0664197 +1     4     1     2
  H     1.08027791 +1  109.5690133 +1 -120.2962499 +1     4     1     5
  H     1.08296572 +1  108.3686849 +1 -120.6995778 +1     4     1     6
  C     1.99523081 +1  106.9139701 +1 -134.7956343 +1     1     2     4
  H     1.08332475 +1  108.1948905 +1   -0.8650387 +1     8     1     2
  H     1.08313526 +1  108.2551405 +1 -119.0060114 +1     8     1     9
  H     1.08021699 +1  109.6276951 +1 -120.5337165 +1     8     1    10