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

k(plus)(h2o)5.oh r   2685 K(+)(H2O)5.OH (Geo)

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    #  Species Formula
  2675 K(+)(H2O)3H6O3K
  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.OHH11O6K
  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


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
 <> <><> <><><> <K-O(H)> GR=PW91D
  K     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     4.07831908 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     4.18038463 +1   51.2254416 +1    0.0000000 +0     1     2     0
  O     2.85532386 +1   78.7104189 +1   33.5334314 +1     1     2     3
  O     2.65109500 +1   91.5160570 +1   15.8000451 +1     4     1     2
  O     2.47509782 +1   80.9452755 +1   30.1269793 +1     5     4     1
  O     2.81499973 +1   40.7310262 +1  -87.5456878 +1     1     2     4
  H     0.96366454 +1   64.0367277 +1 -156.3640583 +1     2     1     3
  H     0.99602837 +1   75.8676384 +1  110.2328159 +1     2     1     8
  H     0.94740183 +1  162.0979460 +1  -32.7499534 +1     3     1     2
  H     1.01625249 +1   71.1305202 +1   83.9843299 +1     3     1    10
  H     0.96365397 +1  114.5281692 +1  -98.7457720 +1     4     1     5
  H     1.00854279 +1   99.3519239 +1  107.1745158 +1     4     1    12
  H     0.91826293 +1  124.1934778 +1  117.8018945 +1     5     4     6
  H     0.93507863 +1  110.0626886 +1  109.5393452 +1     6     5     4
  H     1.11153726 +1    4.8916439 +1    7.7358813 +1     6     5    15
  H     0.98979860 +1  105.6476756 +1  -10.4609799 +1     7     1     2
  H     0.98095941 +1  106.6442946 +1  106.5042003 +1     7     1    17