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

calcium hydrogen trisoxalate r   2765 Calcium hydrogen trisoxalate (Geo)

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    #  Species Formula
  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
  2775 Calcium difluoride (Geo)F2Ca


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
 <Ca-O> <Ca-O> GR=PW91D
 Ca     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     2.29459300 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.51623700 +1   72.1518375 +1    0.0000000 +0     1     2     0
  O     2.19144283 +1  143.0910395 +1  -16.2962098 +1     1     2     3
  O     2.05911028 +1   96.9594117 +1 -145.8575637 +1     1     2     4
  O     2.06767546 +1  101.9969086 +1 -126.2437624 +1     1     2     5
  O     2.16142013 +1   70.3887998 +1 -159.2592885 +1     1     2     6
  C     1.24647050 +1  106.8198120 +1   36.0835661 +1     2     1     3
  C     1.21349474 +1  102.1180717 +1  -10.7418590 +1     3     1     2
  C     1.24903132 +1  115.2101362 +1 -124.4686943 +1     6     1     2
  C     1.21629922 +1  106.3154627 +1   79.4586644 +1     4     1     2
  C     1.26273732 +1  117.1381950 +1   57.2898969 +1     5     1     2
  C     1.23606296 +1  103.1752458 +1  -72.6205773 +1     7     1     2
  O     1.20567560 +1  130.7585124 +1  171.7640443 +1    12     5     1
  O     1.31488821 +1  121.4691105 +1  129.9481087 +1    13     7     1
  O     1.22455734 +1  129.9705983 +1  124.3109778 +1     8     2     1
  O     1.34279669 +1  120.6812783 +1  163.7687260 +1     9     3     1
  O     1.21561361 +1  132.3142455 +1  168.1485008 +1    10     6     1
  O     1.34490258 +1  119.8495684 +1 -169.7764159 +1    11     4     1
  H     1.03807702 +1  110.8536984 +1  -19.8563156 +1    15    13     7
  H     0.98932253 +1  113.4148046 +1   -1.2227866 +1    17     9     3
  H     1.00091952 +1  110.7627136 +1 -179.9761893 +1    19    11     4