Accuracy

ca(plusplus)(h2o)5.cl   2786 Ca(++)(H2O)5.Cl

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    #  Species Formula
  2776 Calcium sulfideSCa
  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.Cl H10O5ClCa
  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


ΔHf: -264.6 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=1 PM7
Ca(++)(H2O)5.Cl
 H=-264.6 HR=PW91D
 Ca     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     2.26906233 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.32950625 +1   99.8740181 +1    0.0000000 +0     1     2     0
  O     2.29913939 +1  136.6024525 +1  122.3313174 +1     1     2     3
 Cl     2.49876501 +1   76.0886313 +1  -49.2038339 +1     1     2     4
  O     2.26024065 +1   88.6230208 +1  111.2111029 +1     1     2     5
  O     2.24428013 +1  110.3602566 +1  101.1595033 +1     1     2     6
  H     0.96487998 +1  136.8429107 +1   85.5817664 +1     2     1     3
  H     0.98861367 +1  117.0462178 +1 -164.2306656 +1     2     1     8
  H     0.98114570 +1  118.4888785 +1    4.8276454 +1     3     1     2
  H     0.98422149 +1  116.9643813 +1  121.1850735 +1     3     1    10
  H     0.96571692 +1  134.6996482 +1  164.9453865 +1     4     1     2
  H     0.98995057 +1  115.6977539 +1  150.0863946 +1     4     1    12
  H     0.97921729 +1  119.6577538 +1 -133.3323403 +1     6     1     2
  H     0.97395981 +1  126.9001189 +1  140.0038373 +1     6     1    14
  H     0.96950367 +1  132.5202396 +1  -92.1313605 +1     7     1     2
  H     0.97738729 +1  122.3702978 +1 -172.8718448 +1     7     1    16