Accuracy

ga(iii)o6(3-) (cokfir)   3807 Ga(III)O6(3-) (COKFIR)

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    #  Species Formula
  3797 Trimethoxy galliumC3H9O3Ga
  3798 Ga(III)O6 (ACACGA) (Geo)C15H21O6Ga
  3799 Ga(III)O6 (ACACGA)C15H21O6Ga
  3800 Ga(III)(ortho-C6H4O2)3(3-)C18H12O6Ga
  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


ΔHf: -546.1 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=-3 PM7
Ga(III)O6(3-) (COKFIR)
 H=-546.1 HR=PW91D
 Ga     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     1.98336206 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     1.98348335 +1   81.8191985 +1    0.0000000 +0     1     2     0
  O     2.21212339 +1  142.5939627 +1    0.1238321 +1     3     1     2
  O     1.98246470 +1   93.8343565 +1  -92.2106138 +1     1     2     3
  O     2.21169640 +1  142.5264724 +1  174.6131215 +1     5     1     2
  O     1.98332764 +1  172.8621613 +1   53.2832374 +1     1     2     5
  O     2.21211539 +1  142.4929098 +1  -54.3317862 +1     7     1     2
  O     1.98308920 +1   92.5795219 +1  175.0652699 +1     1     2     3
  O     2.21189264 +1  142.5224869 +1  -92.1939397 +1     9     1     2
  O     1.98322289 +1   92.4648930 +1  -82.0032553 +1     1     2     9
  O     2.21191802 +1  142.5236313 +1   92.5385320 +1    11     1     2
  C     1.28378461 +1  115.2281673 +1   -0.1085847 +1     2     1     3
  C     1.22393235 +1   28.8376879 +1    0.0029041 +1     4     3     1
  C     1.22391153 +1   28.8699021 +1   -0.2309243 +1     6     5     1
  C     1.22393478 +1   28.8316857 +1    0.3564539 +1     8     7     1
  C     1.22396463 +1   28.8545509 +1    0.0748912 +1    10     9     1
  C     1.22397960 +1   28.8429023 +1   -0.2595010 +1    12    11     1
  O     1.22408923 +1  123.7888595 +1 -179.8826591 +1    13     2     1