Accuracy

ba(edta)   6348 Barium EDTA WARNING

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    #  Species Formula
  6338 Cs(I)O3 (QQQAWS01)C16H36O4Cs4
  6339 Barium, dicationBa
  6340 Barium, cationBa
  6341 Barium, atomBa
  6342 Ba(II)N6(2+) (BINDAD10) (Geo)C8H32N8Ba
  6343 Ba(II)N8(2+) (SARNAA) (Geo)C8H32N8Ba
  6344 Barium oxide (Geo)OBa
  6345 Barium oxideOBa
  6346 Ba(II)O4N4 (ZUTGAW) (Geo)C34H70N4O4Ba
  6347 Ba(II)O8(2+) (KEFFEG) (Geo)C12H28O8Ba
  6348 Barium EDTA WARNING C10H12N2O8Ba
  6349 Ba(II)O10(2+) (PXCDBA) (Geo)C20H40O10Ba
  6350 Ba(II)O11 (JAWZOW) (Geo)C12H26N2O13Ba
  6351 Barium monofluoride (Geo)FBa
  6352 Barium difluoride (Geo)F2Ba
  6353 Barium sulfideSBa
  6354 Barium sulfide (Geo)SBa
  6355 Barium monochlorideClBa
  6356 Barium dichloride (Geo)Cl2Ba
  6357 Barium dichlorideCl2Ba
  6358 Barium dibromide (Geo)Br2Ba


ΔHf: -686.0 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.
  
 CHARGE=-2 PM7
Barium EDTA WARNING
 H=-686.0 HR=PW91D
 Ba     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  N     3.84426670 +1    0.0000000 +0    0.0000000 +0     1     0     0
  N     2.89691958 +1   61.6331352 +1    0.0000000 +0     1     2     0
  O     2.65148049 +1   52.7320775 +1  -95.5951299 +1     1     2     3
  O     2.73423953 +1   75.4373418 +1  158.5104111 +1     1     2     4
  C     1.46985790 +1   55.5294938 +1 -130.8407923 +1     2     1     3
  C     1.49101821 +1   99.0420844 +1 -137.4005783 +1     3     1     2
  C     1.49576859 +1  109.1385276 +1  112.7147788 +1     3     1     7
  C     1.53440247 +0   84.5711382 +1  121.1954190 +1     2     1     6
  C     1.57134106 +1  111.7653765 +1  -55.2169537 +1     7     3     1
  O     1.22761448 +1  116.8864653 +1 -120.1146820 +1    10     7     3
  C     1.24952070 +1  126.8294641 +1  -60.7573966 +1     5     1     2
  O     1.23211156 +1  127.0705105 +1  160.1454717 +1    12     5     1
  H     1.10897659 +1  111.4216965 +1 -169.2848489 +1     8     3     1
  H     1.11008037 +1  103.1746206 +1  168.3871610 +1     9     2     1
  C     1.56711615 +1  118.8007191 +1  -86.3759114 +1     6     2     1
  O     1.22408196 +1  120.2784624 +1  -63.7307012 +1    16     6     2
  C     1.24974911 +1  143.1542465 +1    3.5930459 +1     4     1     2
  O     1.23586139 +1  125.2645901 +1  162.5095158 +1    18     4     1
  H     1.11688840 +1  106.2744131 +1  115.5804497 +1     8     3    14
  H     1.11149287 +1  106.6222565 +1  112.5302473 +1     9     2    15
  C     1.45698566 +1   93.3137351 +1  116.6588971 +1     2     1     9
  C     1.47781698 +1  115.5647643 +1  128.6676456 +1     3     1     8
  O     1.26455339 +1  112.6737129 +1 -174.2514239 +1    16     6    17
  O     1.25596057 +1  115.6584652 +1 -175.5561111 +1    10     7    11
  H     1.11350036 +1  106.4312177 +1 -148.1951695 +1    22     2     1
  H     1.11968458 +1  107.3068641 +1 -113.1191967 +1    22     2    26
  H     1.10245856 +1  113.6136596 +1 -152.3584071 +1    23     3     1
  H     1.11129113 +1  110.6844232 +1 -120.0824314 +1    23     3    28
  H     1.12640667 +1  112.2488705 +1  127.6436320 +1     6     2    16
  H     1.11471629 +1  105.8042015 +1  113.9362878 +1     6     2    30
  H     1.11396339 +1  107.6959040 +1  115.8775034 +1     7     3    10
  H     1.10112720 +1  113.6452362 +1  120.5862096 +1     7     3    32