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

calcium hydrogen trisoxalate   2766 Calcium hydrogen trisoxalate

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    #  Species Formula
  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 trisoxalate C6H3O12Ca
  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
  2775 Calcium difluoride (Geo)F2Ca
  2776 Calcium difluorideF2Ca


ΔHf: -697.2 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
Calcium hydrogen trisoxalate
 H=-697.2 HR=PW91D
 Ca     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     2.06962725 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.19945562 +1   79.0074902 +1    0.0000000 +0     1     2     0
  O     2.21852015 +1  156.4556054 +1  -25.2318059 +1     1     2     3
  O     2.06844942 +1  114.4163207 +1 -146.5581315 +1     1     2     4
  O     2.09380983 +1  104.3056610 +1 -116.0445376 +1     1     2     5
  O     2.18463976 +1   95.1308145 +1 -163.9008947 +1     1     2     6
  C     1.25072984 +1  118.3988618 +1    0.9461421 +1     2     1     3
  C     1.22064610 +1  106.4897688 +1    9.7180603 +1     3     1     2
  C     1.24414448 +1  115.3596867 +1 -149.4129699 +1     6     1     2
  C     1.21336162 +1  106.1686790 +1   96.8224344 +1     4     1     2
  C     1.25073933 +1  118.7694951 +1   95.3754511 +1     5     1     2
  C     1.22079935 +1  107.1705019 +1 -125.1941673 +1     7     1     2
  O     1.20594704 +1  131.6967028 +1 -176.9887915 +1    12     5     1
  O     1.33515479 +1  120.4317481 +1 -164.3767783 +1    13     7     1
  O     1.20611825 +1  131.8222848 +1  169.7803144 +1     8     2     1
  O     1.33500010 +1  120.4508620 +1  161.1957379 +1     9     3     1
  O     1.21935673 +1  132.0693395 +1  174.4185995 +1    10     6     1
  O     1.34880143 +1  119.3929315 +1 -176.2229071 +1    11     4     1
  H     0.99082249 +1  113.7243247 +1    2.6390115 +1    15    13     7
  H     0.99144288 +1  113.6304121 +1   -2.7427257 +1    17     9     3
  H     1.00066348 +1  110.6260140 +1 -179.3961187 +1    19    11     4