Accuracy

k(plus)(h2o)5r   2679 K(+)(H2O)5 (Geo)

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    #  Species Formula
  2669 K(+)(H2O)2 (Geo)H4O2K
  2670 KBO2BO2K
  2671 KBO2 (Geo)BO2K
  2672 KOH.2H2OH5O3K
  2673 KOH.2H2O (Geo)H5O3K
  2674 K(+)(H2O)3H6O3K
  2675 K(+)(H2O)3 (Geo)H6O3K
  2676 K(+)(H2O)4H8O4K
  2677 K(+)(H2O)4 (Geo)H8O4K
  2678 K(+)(H2O)5H10O5K
  2679 K(+)(H2O)5 (Geo) H10O5K
  2680 KHCO3.2H2OCH5O5K
  2681 KHCO3.2H2O (Geo)CH5O5K
  2682 KNO3.2H2OH4NO5K
  2683 KNO3.2H2O (Geo)H4NO5K
  2684 K(+)(H2O)5.OH (Geo)H11O6K
  2685 K(+)(H2O)5.OHH11O6K
  2686 K(I)(H2O)6(+) (GUGNUR)H12O6K
  2687 K(+)-18-crown-6 (KEGXID) (Geo)C12H24O6K
  2688 K(I)O6(+) (AQEPIV) (Geo)C12H24O6K
  2689 K(I)O6(+) (AQEPIV)C12H24O6K


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
K(+)(H2O)5
 <K-O> GR=PW91D
  K     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     2.77996900 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.91863720 +1  104.8101694 +1    0.0000000 +0     1     2     0
  O     4.84278708 +1  146.1963083 +1 -137.8645365 +1     1     2     3
  O     2.81340600 +1  138.6599019 +1  -44.2842796 +1     1     2     4
  O     4.76786009 +1   28.6215774 +1  125.6557070 +1     1     2     3
  H     0.95404652 +1  132.2014303 +1   60.7042666 +1     2     1     3
  H     0.97528698 +1  122.0268942 +1  174.5487608 +1     2     1     7
  H     0.96019748 +1  126.8738005 +1   -6.7210135 +1     3     1     2
  H     0.95998893 +1  127.5924306 +1 -179.9402899 +1     3     1     9
  H     0.95956136 +1  127.7717829 +1  178.9266806 +1     4     1     2
  H     0.95975441 +1  126.0097088 +1  179.9684664 +1     4     1    11
  H     0.97457669 +1  123.0372078 +1  122.6913870 +1     5     1     2
  H     0.95381287 +1  131.4333455 +1 -177.7405722 +1     5     1    13
  H     0.95996927 +1  132.4377310 +1  -83.2081646 +1     6     1     2
  H     0.95953354 +1  121.3675062 +1 -178.4549412 +1     6     1    15