Accuracy

ca(ii)cl4o2(2-) (dilxol)   2791 Ca(II)Cl4O2(2-) (DILXOL)

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    #  Species Formula
  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
  2798 Bicyclopentadienyl scandiumC10H10Sc
  2799 Sc(III)Cp2Me (FEDSUC a)C11H13Sc
  2800 Sc(III)C11 (BEBRUW a)C12H15Sc
  2801 Tricyclopentadienyl scandium (Geo)C15H15Sc


ΔHf: -377.7 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(II)Cl4O2(2-) (DILXOL)
 H=-377.7 HR=PW91D
 Ca     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Cl     2.62217370 +1    0.0000000 +0    0.0000000 +0     1     0     0
 Cl     2.71832478 +1  138.0646256 +1    0.0000000 +0     1     2     0
  O     2.36979992 +1   76.9722795 +1  -46.3903384 +1     1     2     3
  H     0.97825023 +1  107.8275342 +1 -163.2731626 +1     4     1     2
  H     0.97745676 +1  107.9480137 +1  111.2869880 +1     4     1     5
 Cl     2.66853132 +1   69.9001376 +1  104.9999608 +1     1     4     2
 Cl     2.66446444 +1  107.9218917 +1  178.0822351 +1     1     2     4
  O     2.40568696 +1   92.2931027 +1  -70.2000459 +1     1     2     8
  H     0.98014911 +1  107.0003816 +1 -147.4379423 +1     9     1     2
  H     0.97792186 +1  107.5659313 +1 -111.1650294 +1     9     1    10