Accuracy

khco3.2h2o   2680 KHCO3.2H2O

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    #  Species Formula
  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 KHCO3.2H2O CH5O5K
  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


ΔHf: -296.3 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
KHCO3.2H2O
 H=-296.3 HR=PW91D
  K     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     5.29305035 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     2.99243531 +1   30.0408777 +1    0.0000000 +0     1     2     0
  O     1.25228526 +1   60.6903938 +1 -176.3513314 +1     3     1     2
  O     1.26764376 +1   61.9371362 +1 -178.0134378 +1     3     1     4
  O     4.96085461 +1   73.2976384 +1    9.1398041 +1     1     2     3
  H     0.95458683 +1  105.6073143 +1 -105.0201663 +1     2     1     3
  H     0.98528139 +1   14.7459580 +1  -90.2671536 +1     2     1     7
  O     1.34831780 +1  119.1235615 +1  178.0696810 +1     3     5     1
  H     0.95135891 +1  122.2143497 +1   -5.2039932 +1     6     1     2
  H     0.96722464 +1   19.9178869 +1  -29.9312850 +1     6     1     5
  H     1.01518882 +1  111.8263481 +1  176.3876184 +1     9     3     4