Accuracy

calcium(ii) edta   2759 Ca(++)(Edta)

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    #  Species Formula
  2749 Ca(OH)2.(H2O)4H10O6Ca
  2750 Ca(OH)2.(H2O)4 (Geo)H10O6Ca
  2751 Ca(++)(H2O)5.OHH11O6Ca
  2752 Ca(++)(H2O)5.OH (Geo)H11O6Ca
  2753 Ca(II)(H2O)6(2+) (BIHNIQ) (Geo)H12O6Ca
  2754 Ca(II)(H2O)6(2+) (BIHNIQ)H12O6Ca
  2755 Ca(II)O6 (BOLTIF) (Geo)C10H18O6Ca
  2756 Ca(II)O6 (BOLTIF)C10H18O6Ca
  2757 Ca(II)O7N2(2+) (CACRPB) (Geo)C18H38N2O7Ca
  2758 Ca(++)(Edta) (Geo)C10H12N2O8Ca
  2759 Ca(++)(Edta) C10H12N2O8Ca
  2760 Ca(II)O6N2 (LINYAI) (Geo)C10H14N4O8Ca
  2761 Ca(II)O6N2 (LINYAI)C10H14N4O8Ca
  2762 Ca(II)O8 (GEBPAE) (Geo)C4H12N2O10Ca
  2763 Ca(II)O8 (GEBPAE)C4H12N2O10Ca
  2764 Calcium hydrogen trisoxalate (Geo)C6H3O12Ca
  2765 Calcium hydrogen trisoxalateC6H3O12Ca
  2766 Nonactin-calcium (CAXHEO) (Geo)C40H64O12Ca
  2767 Ca(II)O10 (DUJJOH) (Geo)C16H32N2O12Ca
  2768 Ca(II)O10 (DUJJOH)C16H32N2O12Ca
  2769 Ca(II)O8 (CAARAB) (Geo)C10H20O14Ca


ΔHf: -479.3 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
Ca(++)(Edta)
 H=-479.3 HR=PW91D
 Ca     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  N     2.47993674 +1    0.0000000 +0    0.0000000 +0     1     0     0
  N     2.48133855 +1   71.8399995 +1    0.0000000 +0     1     2     0
  O     2.07800382 +1   74.9708105 +1  167.6151934 +1     1     2     3
  O     2.12033447 +1   84.4190889 +1  -92.8226039 +1     1     2     4
  O     2.11979377 +1   73.8988930 +1 -164.2805515 +1     1     2     5
  C     1.47097621 +1   99.0090675 +1 -135.0798306 +1     3     1     2
  C     1.47489446 +1  111.0201439 +1  119.7628722 +1     3     1     7
  C     1.47529979 +1  110.9903996 +1  -15.4131622 +1     2     1     3
  C     1.56875396 +1  109.2746022 +1  -42.1132305 +1     7     3     1
  O     1.23228692 +1  115.0043120 +1 -143.9209689 +1    10     7     3
  C     1.24852515 +1  121.5773044 +1  -70.3796077 +1     5     1     2
  O     1.23482451 +1  126.5623305 +1  158.7460561 +1    12     5     1
  H     1.10822999 +1  113.0344334 +1  164.6018114 +1     8     3     1
  H     1.10815376 +1  112.9719671 +1  164.7334468 +1     9     2     1
  C     1.25382092 +1  119.7093188 +1  -16.1107483 +1     4     1     2
  O     1.23230853 +1  125.9754897 +1  176.4177114 +1    16     4     1
  C     1.24876738 +1  121.4576820 +1    2.9571716 +1     6     1     2
  O     1.23479794 +1  126.5900868 +1  157.7623110 +1    18     6     1
  H     1.11603954 +1  109.3164140 +1  118.7151714 +1     8     3    14
  H     1.11594247 +1  109.2314840 +1  118.6674870 +1     9     2    15
  C     1.46992096 +1  105.3472497 +1  123.0904439 +1     2     1     9
  C     1.46952233 +1  105.3598243 +1  123.1812679 +1     3     1     8
  C     1.47102990 +1   99.1089056 +1  117.0957075 +1     2     1    22
  O     1.25393068 +1  119.0609520 +1 -179.0537775 +1    10     7    11
  H     1.10990927 +1  111.2437295 +1   85.2572684 +1    22     2     1
  H     1.10342000 +1  113.8625984 +1  120.5587631 +1    22     2    26
  H     1.10333088 +1  113.8905264 +1 -154.1918759 +1    23     3     1
  H     1.10984429 +1  111.3223794 +1 -120.8321913 +1    23     3    28
  H     1.11563637 +1  110.4491996 +1   74.6307673 +1    24     2     1
  H     1.10312589 +1  114.0042767 +1  120.9860312 +1    24     2    30
  H     1.11594300 +1  110.4322388 +1  116.8160453 +1     7     3    10
  H     1.10312116 +1  114.0483390 +1  121.0263431 +1     7     3    32