PM7 Accuracy Date:Mon Feb 11 04:20:05 2019

ca(ii)o8 (gebpae)   2764 Ca(II)O8 (GEBPAE)

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    #  Species Formula
  2754 Ca(II)(H2O)6(2+) (BIHNIQ) (Geo)H12O6Ca
  2755 Ca(II)(H2O)6(2+) (BIHNIQ)H12O6Ca
  2756 Ca(II)O6 (BOLTIF) (Geo)C10H18O6Ca
  2757 Ca(II)O6 (BOLTIF)C10H18O6Ca
  2758 Ca(II)O7N2(2+) (CACRPB) (Geo)C18H38N2O7Ca
  2759 Ca(++)(Edta) (Geo)C10H12N2O8Ca
  2760 Ca(++)(Edta)C10H12N2O8Ca
  2761 Ca(II)O6N2 (LINYAI) (Geo)C10H14N4O8Ca
  2762 Ca(II)O6N2 (LINYAI)C10H14N4O8Ca
  2763 Ca(II)O8 (GEBPAE) (Geo)C4H12N2O10Ca
  2764 Ca(II)O8 (GEBPAE) C4H12N2O10Ca
  2765 Calcium hydrogen trisoxalate (Geo)C6H3O12Ca
  2766 Calcium hydrogen trisoxalateC6H3O12Ca
  2767 Nonactin-calcium (CAXHEO) (Geo)C40H64O12Ca
  2768 Ca(II)O10 (DUJJOH) (Geo)C16H32N2O12Ca
  2769 Ca(II)O10 (DUJJOH)C16H32N2O12Ca
  2770 Ca(II)O8 (CAARAB) (Geo)C10H20O14Ca
  2771 Calcium monofluoride (Geo)FCa
  2772 Calcium monofluorideFCa
  2773 Ca(++)(H2O)5.FH10O5FCa
  2774 Ca(++)(H2O)5.F (Geo)H10O5FCa


ΔHf: -611.4 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.
  
 PM7
Ca(II)O8 (GEBPAE)
 H=-611.4 HR=PW91D
 Ca     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     2.10403180 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.41024174 +1  119.5887919 +1    0.0000000 +0     1     2     0
  O     2.14615864 +1   79.1418227 +1   59.1513820 +1     1     2     3
  N     2.24852905 +1  140.8725514 +1   14.7651158 +1     4     1     2
  C     1.25118812 +1  115.7659784 +1  -68.1933044 +1     2     1     3
  C     1.23574469 +1  109.7755182 +1   -5.5576057 +1     4     1     5
  O     2.57226936 +1   68.9005733 +1 -101.3494709 +1     1     2     4
  H     1.00671438 +1  148.6144959 +1   -8.7854849 +1     5     4     1
  H     0.99884491 +1   93.7394297 +1  175.6325191 +1     5     4     9
  H     0.97053833 +1  105.5785546 +1   -6.1825361 +1     8     1     2
  H     0.97437964 +1  103.6165239 +1 -108.9924782 +1     8     1    11
  H     0.97371162 +1  113.3480744 +1  -43.5034563 +1     3     1     2
  H     0.97043955 +1  113.1995356 +1  117.7163275 +1     3     1    13
  O     2.10122536 +1  104.6831599 +1  -57.9156541 +1     1     2     8
  O     2.15177438 +1  155.9491587 +1  -96.4118798 +1     1     2    15
  O     2.62760084 +1   65.7306712 +1   39.0647039 +1     1     2    16
  O     2.41528044 +1   87.7490122 +1  -62.4212983 +1     1     2    17
  C     1.25141462 +1  115.8449019 +1 -163.4984582 +1    15     1     2
  C     1.23658949 +1  109.5073716 +1  111.2337939 +1    16     1     2
  H     0.96887702 +1  104.6593622 +1  111.7540836 +1    17     1     2
  H     0.97340014 +1  101.9682492 +1 -108.2637187 +1    17     1    21
  H     0.97423947 +1  113.2576183 +1   62.8444497 +1    18     1     2
  H     0.97024631 +1  112.8718330 +1  117.3049597 +1    18     1    23
  O     1.21321685 +1  130.4846389 +1 -175.9995126 +1    19    15     1
  N     1.35665522 +1  120.2208304 +1  171.2943817 +1    20    16     1
  H     1.00641095 +1  120.1579988 +1  179.3430190 +1    26    20    16
  H     0.99871711 +1  122.1711060 +1  178.0177941 +1    26    20    27
  O     1.21307779 +1  130.7413227 +1 -174.2549195 +1     6     2     1