Accuracy

ca(plusplus)(h2o)5.clr   2787 Ca(++)(H2O)5.Cl (Geo)

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    #  Species Formula
  2777 Calcium sulfide (Geo)SCa
  2778 CaSO4.(H2O)2 (Geo)H4O6SCa
  2779 Ca(++)(H2S)2H4S2Ca
  2780 Ca(++)(H2S)2 (Geo)H4S2Ca
  2781 Ca(II)N6O (BUKZUC) (Geo)C22H18N6OS2Ca
  2782 Ca(II)N6O (BUKZUC)C22H18N6OS2Ca
  2783 Calcium monochloride (Geo)ClCa
  2784 Calcium monochlorideClCa
  2785 Calcium hydroxide fluorideHOClCa
  2786 Ca(++)(H2O)5.ClH10O5ClCa
  2787 Ca(++)(H2O)5.Cl (Geo) H10O5ClCa
  2788 Calcium dichloride (Geo)Cl2Ca
  2789 Calcium dichlorideCl2Ca
  2790 Ca(II)Cl4O2(2-) (DILXOL) (Geo)H4O2Cl4Ca
  2791 Ca(II)Cl4O2(2-) (DILXOL)H4O2Cl4Ca
  2792 Ca(II)2O12Cl2(2+) (NADQEP) (Geo)C12H28O14Cl2Ca2
  2793 Ca(II)2O12Cl2(2+) (NADQEP)C12H28O14Cl2Ca2
  2794 Scandium, cationSc
  2795 Scandium, atomSc
  2796 Scandium, anionSc
  2797 Trimethyl scandium (Geo)C3H9Sc


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
Ca(++)(H2O)5.Cl
 <Ca-O> <><> <><><> <Ca-Cl> GR=PW91D
 Ca     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     2.42894900 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.29969199 +1  101.1807529 +1    0.0000000 +0     1     2     0
  O     2.26909054 +1  127.5226277 +1  123.7433964 +1     1     2     3
 Cl     2.56201100 +1   73.3691695 +1  -53.4889562 +1     1     2     4
  O     2.23534955 +1   70.1765816 +1  112.1380644 +1     1     2     5
  O     2.23593190 +1  115.4421498 +1  100.4258840 +1     1     2     6
  H     0.96281201 +1  135.5817679 +1   70.5943329 +1     2     1     3
  H     0.98560239 +1  112.8483013 +1 -145.5692023 +1     2     1     8
  H     0.97839961 +1  121.8180200 +1  -15.1532523 +1     3     1     2
  H     0.99093429 +1  115.0848194 +1  122.5567818 +1     3     1    10
  H     0.96749803 +1  133.7049007 +1  167.0212591 +1     4     1     2
  H     0.99293224 +1  115.6964772 +1  146.3113364 +1     4     1    12
  H     0.97682329 +1  123.4068594 +1 -137.0704719 +1     6     1     2
  H     0.98045498 +1  120.5521422 +1  136.0032538 +1     6     1    14
  H     0.97084748 +1  131.8141212 +1  -79.2420460 +1     7     1     2
  H     0.97694914 +1  123.2723773 +1 -176.6644131 +1     7     1    16