Accuracy

ca(ii)o6 (boltif)   2756 Ca(II)O6 (BOLTIF)

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    #  Species Formula
  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
  2765 Calcium hydrogen trisoxalateC6H3O12Ca
  2766 Nonactin-calcium (CAXHEO) (Geo)C40H64O12Ca


ΔHf: -403.0 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.
  
 PM7
Ca(II)O6 (BOLTIF)
 H=-403.0 HR=PW91D
 Ca     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     2.05248847 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.05154597 +1   91.5067188 +1    0.0000000 +0     1     2     0
  O     2.42462869 +1   96.9866355 +1  -73.5608864 +1     1     2     3
  C     1.24602690 +1  121.0616309 +1  -23.8476981 +1     2     1     3
  C     1.40050160 +1  126.6842951 +1   13.7020134 +1     5     2     1
  C     1.24698519 +1  120.8540838 +1   25.7013013 +1     3     1     2
  C     1.51115694 +1  114.7921722 +1  179.5683093 +1     5     2     6
  C     1.51017842 +1  114.8232753 +1  163.7284979 +1     7     3     1
  H     1.08540033 +1  116.4979086 +1 -176.8671371 +1     6     5     2
  H     1.09627801 +1  111.1777975 +1 -125.8108001 +1     8     5     2
  H     1.09791021 +1  111.3491617 +1  120.2965581 +1     8     5    11
  H     1.09697510 +1  110.5865020 +1  119.8842279 +1     8     5    12
  H     1.09893281 +1  111.2332842 +1   -0.2683527 +1     9     7     3
  H     1.09602929 +1  111.1696706 +1  120.3637782 +1     9     7    14
  H     1.09694495 +1  110.7588385 +1  119.9141500 +1     9     7    15
  H     0.97159039 +1  110.2358346 +1   92.7969628 +1     4     1     2
  H     0.97330034 +1  110.4410562 +1  113.6469136 +1     4     1    17
  O     2.05096868 +1   70.0347331 +1  162.0395289 +1     1     4     2
  O     2.04986423 +1  100.6836294 +1   86.9161669 +1     1     2     5
  O     2.42294297 +1   69.9713503 +1   68.1152570 +1     1     2    20
  C     1.24559687 +1  121.6356604 +1   90.6027624 +1    19     1     3
  C     1.24664997 +1  121.4861448 +1 -175.6663402 +1    20     1     2
  H     0.97112792 +1  110.8049149 +1 -104.4274837 +1    21     1     2
  H     0.97357722 +1  110.3210107 +1  113.9328494 +1    21     1    24
  C     1.39904594 +1  126.4859534 +1  -15.4465706 +1    23    20     1
  C     1.51123512 +1  114.7824533 +1 -169.0978881 +1    22    19     1
  C     1.51029223 +1  114.8061477 +1 -178.7759924 +1    23    20    26
  H     1.08552640 +1  116.4893769 +1  179.6462504 +1    26    23    20
  H     1.09632812 +1  111.0664926 +1 -122.7296414 +1    27    22    19
  H     1.09799706 +1  111.3548759 +1  120.1687486 +1    27    22    30
  H     1.09682230 +1  110.7269298 +1  119.9680828 +1    27    22    31
  H     1.09903239 +1  111.2016163 +1   -0.7888628 +1    28    23    20
  H     1.09591086 +1  111.1677417 +1  120.3000256 +1    28    23    33
  H     1.09683492 +1  110.8103914 +1  119.9420374 +1    28    23    34