Accuracy

gallium (iii) edta   3803 Gallium (III) EDTA

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    #  Species Formula
  3793 Ga(III)O2C2 (BEZHAP)C9H11O2Ga
  3794 Ga(OH)3H3O3Ga
  3795 Ga(OH)3 (Geo)H3O3Ga
  3796 Trimethoxy gallium (Geo)C3H9O3Ga
  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) EDTA C10H12N2O8Ga
  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


ΔHf: -442.9 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
Gallium (III) EDTA
 H=-442.9 HR=PW91D
 Ga     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  N     2.14886968 +1    0.0000000 +0    0.0000000 +0     1     0     0
  N     2.14853178 +1   82.1812346 +1    0.0000000 +0     1     2     0
  O     1.91961328 +1   81.3399874 +1  168.3509092 +1     1     2     3
  O     1.96845050 +1   85.9992137 +1  -88.0168464 +1     1     2     4
  O     1.96850802 +1   79.8804512 +1 -167.6674709 +1     1     2     5
  C     1.48554377 +1  103.3129487 +1 -134.8646116 +1     3     1     2
  C     1.49312860 +1  108.8100470 +1  120.6386324 +1     3     1     7
  C     1.49300617 +1  108.7823805 +1  -14.3384393 +1     2     1     3
  C     1.56002500 +1  106.9186119 +1  -37.1666021 +1     7     3     1
  O     1.21272723 +1  118.5476951 +1 -153.9385420 +1    10     7     3
  C     1.27957577 +1  120.1445594 +1  -89.2408860 +1     5     1     2
  O     1.21632584 +1  125.2853295 +1  170.0389010 +1    12     5     1
  H     1.10693764 +1  112.4029621 +1  161.1873015 +1     8     3     1
  H     1.10693019 +1  112.4054155 +1  161.2886630 +1     9     2     1
  C     1.29332082 +1  116.2430976 +1  -21.9868162 +1     4     1     2
  O     1.21276022 +1  124.1585340 +1 -176.8530199 +1    16     4     1
  C     1.27958512 +1  120.1653913 +1   -6.3646545 +1     6     1     2
  O     1.21633115 +1  125.2836733 +1  169.9693351 +1    18     6     1
  H     1.11536821 +1  109.3924430 +1  118.3912675 +1     8     3    14
  H     1.11540688 +1  109.3838323 +1  118.3666301 +1     9     2    15
  C     1.48703759 +1  108.7524807 +1  121.4168473 +1     2     1     9
  C     1.48705964 +1  108.7047175 +1  121.4188512 +1     3     1     8
  C     1.48551246 +1  103.2841851 +1  117.9626950 +1     2     1    22
  O     1.29337204 +1  117.2696772 +1  178.4485562 +1    10     7    11
  H     1.11257707 +1  111.2517250 +1   89.3968537 +1    22     2     1
  H     1.10293928 +1  113.6512676 +1  120.4750474 +1    22     2    26
  H     1.10287720 +1  113.6716032 +1 -150.2799056 +1    23     3     1
  H     1.11256967 +1  111.2304847 +1 -120.5470643 +1    23     3    28
  H     1.11541964 +1  111.1822933 +1   78.7218719 +1    24     2     1
  H     1.10198084 +1  113.8558458 +1  121.8408313 +1    24     2    30
  H     1.11528480 +1  111.1776355 +1  116.0953005 +1     7     3    10
  H     1.10191029 +1  113.8338276 +1  121.7833430 +1     7     3    32