Accuracy

calcium(ii) edta r   2758 Ca(++)(Edta) (Geo)

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    #  Species Formula
  2748 Ca(II)O2 (TASFOI)C8H10O4Ca
  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


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)
 <Ca-N> <Ca-O> GR=PW91D
 Ca     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  N     2.54625400 +1    0.0000000 +0    0.0000000 +0     1     0     0
  N     2.55283100 +1   69.4931613 +1    0.0000000 +0     1     2     0
  O     2.07352837 +1   74.3529807 +1  167.6197938 +1     1     2     3
  O     2.11079952 +1   84.4261937 +1  -93.6998231 +1     1     2     4
  O     2.11248847 +1   73.2063159 +1 -164.2458238 +1     1     2     5
  C     1.46957732 +1   97.6687318 +1 -135.2563972 +1     3     1     2
  C     1.47285671 +1  112.1693833 +1  119.8103811 +1     3     1     7
  C     1.47311754 +1  112.3133827 +1  -15.5466090 +1     2     1     3
  C     1.56752134 +1  109.6042055 +1  -42.3073146 +1     7     3     1
  O     1.23254528 +1  115.0233643 +1 -141.7467673 +1    10     7     3
  C     1.24942159 +1  122.3371308 +1  -65.6222855 +1     5     1     2
  O     1.23484338 +1  126.3237690 +1  155.6140531 +1    12     5     1
  H     1.10799862 +1  113.1929629 +1  164.8070896 +1     8     3     1
  H     1.10797706 +1  113.1764211 +1  165.0025944 +1     9     2     1
  C     1.25450888 +1  120.4229816 +1  -15.9221670 +1     4     1     2
  O     1.23262147 +1  125.5757464 +1  176.5922519 +1    16     4     1
  C     1.24944820 +1  121.8647210 +1    5.2545101 +1     6     1     2
  O     1.23480419 +1  126.3932435 +1  154.4065463 +1    18     6     1
  H     1.11605660 +1  109.1818692 +1  118.9679681 +1     8     3    14
  H     1.11606035 +1  109.1316977 +1  118.9815541 +1     9     2    15
  C     1.46805976 +1  104.0904859 +1  123.5599648 +1     2     1     9
  C     1.46774785 +1  104.1657956 +1  123.5371282 +1     3     1     8
  C     1.46963302 +1   97.7822088 +1  116.6026669 +1     2     1    22
  O     1.25452488 +1  119.3782824 +1 -178.7396817 +1    10     7    11
  H     1.10968284 +1  111.3790454 +1   84.4303363 +1    22     2     1
  H     1.10353047 +1  113.9215684 +1  120.9898727 +1    22     2    26
  H     1.10357155 +1  113.9530920 +1 -154.2142740 +1    23     3     1
  H     1.10975915 +1  111.3570776 +1 -120.9885347 +1    23     3    28
  H     1.11610634 +1  110.2163734 +1   74.8391902 +1    24     2     1
  H     1.10388101 +1  113.9607420 +1  120.7521263 +1    24     2    30
  H     1.11602757 +1  110.2086485 +1  117.0357965 +1     7     3    10
  H     1.10382279 +1  113.9427218 +1  120.7360171 +1     7     3    32