PM7 Accuracy Date:Mon Feb 11 04:20:05 2019

gallium (iii) edta r   3804 Gallium (III) EDTA (Geo)

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    #  Species Formula
  3794 Ga(III)O2C2 (BEZHAP) (Geo)C9H11O2Ga
  3795 Ga(III)O2C2 (BEZHAP)C9H11O2Ga
  3796 Ga(OH)3H3O3Ga
  3797 Ga(OH)3 (Geo)H3O3Ga
  3798 Trimethoxy gallium (Geo)C3H9O3Ga
  3799 Trimethoxy galliumC3H9O3Ga
  3800 Ga(III)O6 (ACACGA) (Geo)C15H21O6Ga
  3801 Ga(III)O6 (ACACGA)C15H21O6Ga
  3802 Ga(III)(ortho-C6H4O2)3(3-)C18H12O6Ga
  3803 Ga(III)(ortho-C6H4O2)3(3-) (Geo)C18H12O6Ga
  3804 Gallium (III) EDTA (Geo) C10H12N2O8Ga
  3805 Gallium (III) EDTAC10H12N2O8Ga
  3806 Ga(III)(EDTA) (EDTAGA01) (Geo)C10H15N2O9Ga
  3807 Ga(III)(EDTA) (EDTAGA01)C10H15N2O9Ga
  3808 Ga(III)O6(3-) (COKFIR) (Geo)C6O12Ga
  3809 Ga(III)O6(3-) (COKFIR)C6O12Ga
  3810 Gallium fluoride (Geo)FGa
  3811 Gallium fluorideFGa
  3812 Ga(III)C2F2(-) (CUPQUZ) (Geo)C2H6F2Ga
  3813 Ga(III)C2F2(-) (CUPQUZ)C2H6F2Ga
  3814 [Ga(III)F2.(Me2N)](+)C2H6NF2Ga


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
 <Ga-N> <><> <Ga-O> GR=PW91D
 Ga     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  N     2.20782500 +1    0.0000000 +0    0.0000000 +0     1     0     0
  N     2.14214894 +1   81.2944333 +1    0.0000000 +0     1     2     0
  O     1.95826800 +1   79.8473908 +1  168.5370209 +1     1     2     3
  O     1.96272895 +1   85.8010455 +1  -87.6503265 +1     1     2     4
  O     1.95953795 +1   79.0610020 +1 -168.8490526 +1     1     2     5
  C     1.48662915 +1  103.1226718 +1 -135.3940266 +1     3     1     2
  C     1.49353026 +1  109.6691524 +1  120.6360513 +1     3     1     7
  C     1.48924142 +1  108.2291668 +1  -13.9612144 +1     2     1     3
  C     1.55906932 +1  107.1662216 +1  -36.9417261 +1     7     3     1
  O     1.21244668 +1  118.6258400 +1 -153.8129439 +1    10     7     3
  C     1.28064709 +1  119.7676433 +1  -88.0727745 +1     5     1     2
  O     1.21593335 +1  125.2239289 +1  169.9537218 +1    12     5     1
  H     1.10698190 +1  112.2804169 +1  162.2123537 +1     8     3     1
  H     1.10728961 +1  112.5586816 +1  160.8117998 +1     9     2     1
  C     1.29130745 +1  116.3701072 +1  -22.3357662 +1     4     1     2
  O     1.21418253 +1  123.9609648 +1 -176.3960968 +1    16     4     1
  C     1.28123489 +1  121.1252197 +1   -5.9356428 +1     6     1     2
  O     1.21662190 +1  124.7842718 +1  169.5836567 +1    18     6     1
  H     1.11548319 +1  109.3247634 +1  118.2678328 +1     8     3    14
  H     1.11518161 +1  109.4130665 +1  118.5252997 +1     9     2    15
  C     1.48367727 +1  108.0430445 +1  121.3012352 +1     2     1     9
  C     1.48765248 +1  108.4372782 +1  121.6623664 +1     3     1     8
  C     1.48182940 +1  102.8894375 +1  118.0367412 +1     2     1    22
  O     1.29444686 +1  117.2925536 +1  178.5916951 +1    10     7    11
  H     1.11309226 +1  111.2060139 +1   89.8011235 +1    22     2     1
  H     1.10341196 +1  113.7375571 +1  120.4923995 +1    22     2    26
  H     1.10294579 +1  113.6360642 +1 -150.2251967 +1    23     3     1
  H     1.11257106 +1  111.2757811 +1 -120.4493736 +1    23     3    28
  H     1.11520290 +1  111.1179953 +1   77.9840313 +1    24     2     1
  H     1.10262745 +1  113.8584122 +1  121.7323738 +1    24     2    30
  H     1.11566000 +1  111.0641594 +1  116.1529229 +1     7     3    10
  H     1.10217730 +1  113.7813174 +1  121.6093551 +1     7     3    32