Accuracy

ca(plusplus)(h2o)5.fr   2773 Ca(++)(H2O)5.F (Geo)

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    #  Species Formula
  2763 Ca(II)O8 (GEBPAE)C4H12N2O10Ca
  2764 Calcium hydrogen trisoxalate (Geo)C6H3O12Ca
  2765 Calcium hydrogen trisoxalateC6H3O12Ca
  2766 Nonactin-calcium (CAXHEO) (Geo)C40H64O12Ca
  2767 Ca(II)O10 (DUJJOH) (Geo)C16H32N2O12Ca
  2768 Ca(II)O10 (DUJJOH)C16H32N2O12Ca
  2769 Ca(II)O8 (CAARAB) (Geo)C10H20O14Ca
  2770 Calcium monofluoride (Geo)FCa
  2771 Calcium monofluorideFCa
  2772 Ca(++)(H2O)5.FH10O5FCa
  2773 Ca(++)(H2O)5.F (Geo) H10O5FCa
  2774 Calcium difluoride (Geo)F2Ca
  2775 Calcium difluorideF2Ca
  2776 Calcium sulfideSCa
  2777 Calcium sulfide (Geo)SCa
  2778 CaSO4.(H2O)2 (Geo)H4O6SCa
  2779 Ca(++)(H2S)2H4S2Ca
  2780 Ca(++)(H2S)2 (Geo)H4S2Ca
  2781 Ca(II)N6O (BUKZUC) (Geo)C22H18N6OS2Ca
  2782 Ca(II)N6O (BUKZUC)C22H18N6OS2Ca
  2783 Calcium monochloride (Geo)ClCa


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
Ca(++)(H2O)5.F
 <Ca-O> <><> <><><> <Ca-F> GR=PW91D
 Ca     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     2.45423100 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.32253081 +1  105.1004738 +1    0.0000000 +0     1     2     0
  O     2.30657004 +1  118.2036497 +1  126.8313437 +1     1     2     3
  F     2.09984100 +1   74.1598110 +1  -61.4772299 +1     1     2     4
  O     2.25277182 +1   89.4181421 +1  130.3071285 +1     1     2     5
  O     2.23053940 +1  112.0542456 +1   88.7221390 +1     1     2     6
  H     0.96327176 +1  131.6991046 +1   55.6117790 +1     2     1     3
  H     0.97961103 +1  111.7462017 +1 -134.7916564 +1     2     1     8
  H     0.98689344 +1  113.1818487 +1   17.6849892 +1     3     1     2
  H     0.98067724 +1  117.4659218 +1  116.1838514 +1     3     1    10
  H     0.97262842 +1  125.7927721 +1 -162.6266911 +1     4     1     2
  H     0.99092833 +1  112.3209373 +1  124.4938574 +1     4     1    12
  H     0.97996993 +1  119.7373769 +1 -122.7036874 +1     6     1     2
  H     0.97487367 +1  125.4706403 +1  137.6944283 +1     6     1    14
  H     0.96864559 +1  131.6660182 +1  -96.8196646 +1     7     1     2
  H     0.97658344 +1  122.5123697 +1 -169.8501090 +1     7     1    16