Accuracy

ca(ii)(h2o)6(2plus) (bihniq)   2754 Ca(II)(H2O)6(2+) (BIHNIQ)

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    #  Species Formula
  2744 Ca(II)(Cp)2O2 (TEYYIF)C16H22O2Ca
  2745 Ca(II)(Cp)2O2 (SEHPEA) (Geo)C16H24O2Ca
  2746 Ca(II)(Cp)2O2 (SEHPEA)C16H24O2Ca
  2747 Ca(II)O2 (TASFOI) (Geo)C8H10O4Ca
  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


ΔHf: -77.4 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)(H2O)6(2+) (BIHNIQ)
 H=-77.4 HR=PW91D
 Ca     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     2.25604711 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.25503560 +1   90.0055455 +1    0.0000000 +0     1     2     0
  O     2.25594196 +1   90.6271745 +1   90.0444621 +1     1     2     3
  H     0.97771904 +1  128.3195359 +1   -3.2382134 +1     2     1     3
  H     0.97776631 +1  128.2199732 +1  178.8233347 +1     4     1     2
  H     0.97764034 +1  128.2350811 +1 -177.1221141 +1     2     1     5
  H     0.97768290 +1  128.3844320 +1   93.8248791 +1     3     1     2
  H     0.97781003 +1  128.2136271 +1  178.1408974 +1     3     1     8
  H     0.97770449 +1  128.4255124 +1  179.8917068 +1     4     1     6
  O     2.25548036 +1   90.0398216 +1 -179.4075927 +1     1     4     2
  H     0.97775137 +1  128.2199476 +1  179.4662652 +1    11     1     3
  H     0.97770456 +1  128.4149835 +1  179.7567605 +1    11     1    12
  O     2.25640252 +1   89.6727919 +1   -0.2653828 +1     1     2     7
  H     0.97769112 +1  128.2371828 +1   90.0328544 +1    14     1     2
  H     0.97760262 +1  128.3747227 +1 -179.5571425 +1    14     1    15
  O     2.25536670 +1   89.2481612 +1   90.0592306 +1     1     2    14
  H     0.97776051 +1  128.1030912 +1    1.4648321 +1    17     1     2
  H     0.97753952 +1  128.4769920 +1  179.7982497 +1    17     1    18