Accuracy

kno3.2h2or   2683 KNO3.2H2O (Geo)

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    #  Species Formula
  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
  2690 K(I)O6N (YAKWOX) (Geo)C16H28NO6K
  2691 K(I)O6N (YAKWOX)C16H28NO6K
  2692 K(I)O6N2(+) (GAZGIX) (Geo)C18H36N2O6K
  2693 K(I)O6N2(+) (GAZGIX)C18H36N2O6K


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
KNO3.2H2O
 <K-O(NO2)> <N-O> <N-O-K> <N=O><><> <K-O(H2)> GR=PW91D GWT=0.2
  K     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     2.70092900 +1    0.0000000 +0    0.0000000 +0     1     0     0
  N     1.30006100 +1   97.2816030 +1    0.0000000 +0     2     1     0
  O     1.29559800 +1  115.1007186 +1   -0.6181461 +1     3     2     1
  O     2.72392200 +1   56.1110537 +1 -168.2243867 +1     1     2     3
  H     2.35191043 +1  172.3204531 +1 -137.0967582 +1     4     3     2
  H     1.50531276 +1   65.2503353 +1 -132.2162831 +1     6     4     3
  O     1.20384228 +1  122.5510284 +1  179.7824042 +1     3     2     4
  H     0.97464861 +1  109.9621442 +1   52.1382989 +1     5     1     2
  H     0.97138367 +1  111.7043002 +1  -59.6139411 +1     5     1     2
  O     0.96994495 +1   38.9036384 +1 -126.3948854 +1     7     6     4