Accuracy

k(i)(h2o)6(plus) (gugnur)   2686 K(I)(H2O)6(+) (GUGNUR)

(Previous)     (Back)     (Next)         Geometry predicted using PM7

   

    #  Species Formula
  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
  2694 K(I)O7 (LEGXOK) (Geo)C20H31O7K
  2695 K(I)O7 (LEGXOK)C20H31O7K
  2696 Nonactin-potassium thiocyanate (NONKCS) (Geo)C40H64O12K


ΔHf: -256.1 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
K(I)(H2O)6(+) (GUGNUR)
 H=-256.1 HR=PW91D
  K     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     4.44605053 +1    0.0000000 +0    0.0000000 +0     1     0     0
  H     3.19305824 +1   35.4382699 +1    0.0000000 +0     1     2     0
  O     2.90613732 +1  174.5188584 +1  109.5110820 +1     1     2     3
  H     0.96167963 +1  127.2299697 +1 -125.1748195 +1     4     1     3
  H     0.96374908 +1  120.6190359 +1 -171.6305610 +1     2     1     3
  O     5.54536434 +1   28.7044438 +1  -41.5486897 +1     1     2     6
  H     0.96004643 +1  123.4070093 +1  124.7083362 +1     7     1     2
  O     3.82460953 +1   39.0622632 +1  134.1917862 +1     1     2     7
  H     0.95777453 +1  169.3396986 +1 -165.2093385 +1     9     1     2
  H     0.96541880 +1   50.9816413 +1   84.5462657 +1     2     1     6
  O     3.18667049 +1   56.5444632 +1   55.6471790 +1     1     2     9
  H     1.55190472 +1   89.9672834 +1   98.3501122 +1     3     1     2
  H     0.96086961 +1  127.5250257 +1  177.1834124 +1     4     1     5
  H     0.96086446 +1  129.4097768 +1  161.2346310 +1     7     1     8
  H     0.98301339 +1   84.4728235 +1   18.0548298 +1     9     1     7
  H     0.95315570 +1  149.1405708 +1  157.9058024 +1    12     1     2
  H     0.98311950 +1   97.4505659 +1  140.8565313 +1    12     1    14
  O     0.95626654 +1   37.3686091 +1  -33.9610803 +1    13     3     1