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

calcium monofluoride   2772 Calcium monofluoride

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    #  Species Formula
  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 monofluoride FCa
  2773 Ca(++)(H2O)5.FH10O5FCa
  2774 Ca(++)(H2O)5.F (Geo)H10O5FCa
  2775 Calcium difluoride (Geo)F2Ca
  2776 Calcium difluorideF2Ca
  2777 Calcium sulfideSCa
  2778 Calcium sulfide (Geo)SCa
  2779 CaSO4.(H2O)2 (Geo)H4O6SCa
  2780 Ca(++)(H2S)2H4S2Ca
  2781 Ca(++)(H2S)2 (Geo)H4S2Ca
  2782 Ca(II)N6O (BUKZUC) (Geo)C22H18N6OS2Ca


ΔHf: -65.0 kcal/mol,     REF: D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
Dipole: 3.1 Debye,     REF: W. E. Ernst, J. Kandler, J. Ludtke, T. Torring, J. Chem. Phys., 83 2744 (1985).
  
 GEO-OK SHIFT=80 PULAY PM7
Calcium monofluoride
 D=3.07 DR=EKLT1985 H=-65 HR=WEPS1982 DWT=0.5
 Ca     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  F     1.86375209 +1    0.0000000 +0    0.0000000 +0     1     0     0