Accuracy

ca(plusplus)(h2o)5.f   2772 Ca(++)(H2O)5.F

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    #  Species Formula
  2762 Ca(II)O8 (GEBPAE) (Geo)C4H12N2O10Ca
  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.F H10O5FCa
  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


ΔHf: -306.6 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
Ca(++)(H2O)5.F
 H=-306.6 HR=PW91D
 Ca     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     2.27678489 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.33642827 +1  101.7835546 +1    0.0000000 +0     1     2     0
  O     2.34619143 +1  130.7256157 +1  139.2035665 +1     1     2     3
  F     1.89233622 +1   81.2435235 +1  -64.1982581 +1     1     2     4
  O     2.28268467 +1   96.7718671 +1  133.2648601 +1     1     2     5
  O     2.23740237 +1  111.1096116 +1   76.9691421 +1     1     2     6
  H     0.96278371 +1  137.7513649 +1  101.1056185 +1     2     1     3
  H     0.97985256 +1  117.4829233 +1  179.8830478 +1     2     1     8
  H     0.97713066 +1  118.1521539 +1    0.8975736 +1     3     1     2
  H     0.98314469 +1  114.0391694 +1  118.6744283 +1     3     1    10
  H     0.97227226 +1  123.8122495 +1 -164.1382776 +1     4     1     2
  H     0.98595889 +1  112.3388609 +1  123.0244729 +1     4     1    12
  H     0.98057865 +1  117.5216997 +1 -132.4341882 +1     6     1     2
  H     0.97130665 +1  127.5191425 +1  137.1697160 +1     6     1    14
  H     0.96787495 +1  128.3763580 +1  -97.4282991 +1     7     1     2
  H     0.97273433 +1  124.5137545 +1 -164.3380824 +1     7     1    16