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

k(plus)(h2o)5.oh   2686 K(+)(H2O)5.OH

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    #  Species Formula
  2676 K(+)(H2O)3 (Geo)H6O3K
  2677 K(+)(H2O)4H8O4K
  2678 K(+)(H2O)4 (Geo)H8O4K
  2679 K(+)(H2O)5H10O5K
  2680 K(+)(H2O)5 (Geo)H10O5K
  2681 KHCO3.2H2OCH5O5K
  2682 KHCO3.2H2O (Geo)CH5O5K
  2683 KNO3.2H2OH4NO5K
  2684 KNO3.2H2O (Geo)H4NO5K
  2685 K(+)(H2O)5.OH (Geo)H11O6K
  2686 K(+)(H2O)5.OH H11O6K
  2687 K(I)(H2O)6(+) (GUGNUR)H12O6K
  2688 K(+)-18-crown-6 (KEGXID) (Geo)C12H24O6K
  2689 K(I)O6(+) (AQEPIV) (Geo)C12H24O6K
  2690 K(I)O6(+) (AQEPIV)C12H24O6K
  2691 K(I)O6N (YAKWOX) (Geo)C16H28NO6K
  2692 K(I)O6N (YAKWOX)C16H28NO6K
  2693 K(I)O6N2(+) (GAZGIX) (Geo)C18H36N2O6K
  2694 K(I)O6N2(+) (GAZGIX)C18H36N2O6K
  2695 K(I)O7 (LEGXOK) (Geo)C20H31O7K
  2696 K(I)O7 (LEGXOK)C20H31O7K


ΔHf: -370.8 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.
  
 PM7
K(+)(H2O)5.OH
 H=-370.8 HR=PW91D
  K     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     4.18608249 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     4.67396193 +1   34.8830851 +1    0.0000000 +0     1     2     0
  O     2.85755805 +1   65.1307886 +1    9.9488919 +1     1     2     3
  O     3.07378087 +1   86.6802636 +1   37.3593533 +1     4     1     2
  O     2.46985433 +1   66.7259482 +1   39.6665529 +1     5     4     1
  O     2.82304667 +1   37.3199799 +1 -137.0954346 +1     1     2     4
  H     0.93742922 +1  144.1659436 +1 -156.5011640 +1     2     1     3
  H     1.09928121 +1   68.3363276 +1  -57.7858547 +1     2     1     4
  H     0.96936233 +1   74.6013487 +1  -31.9080188 +1     3     1     2
  H     0.99006286 +1   73.9442273 +1  105.5822434 +1     3     1    10
  H     0.99388988 +1  116.8520891 +1  -65.1333764 +1     4     1     5
  H     0.97063131 +1  101.9746667 +1  107.7783594 +1     4     1    12
  H     0.92568124 +1  158.0600289 +1   89.5636004 +1     5     4     6
  H     0.93162791 +1  105.0894112 +1  103.2687047 +1     6     5     4
  H     1.11583715 +1    3.0066738 +1   94.5116956 +1     6     5    15
  H     1.01330333 +1  104.2392818 +1   -3.9022147 +1     7     1     2
  H     0.94602044 +1  134.7632506 +1  128.1712338 +1     7     1    17