Accuracy

naoh.2h2or   1688 NaOH.(H2O)2 (Geo)

(Previous)     (Back)     (Next)        

   

    #  Species Formula
  1678 Sodium hydroxide (Geo)HONa
  1679 Sodium hydroxideHONa
  1680 Lithium sodium oxideLiONa
  1681 NaOH.H2OH3O2Na
  1682 NaOH.H2O (Geo)H3O2Na
  1683 Na(+)(H2O)2H4O2Na
  1684 Na(+)(H2O)2 (Geo)H4O2Na
  1685 NaBO2BO2Na
  1686 NaBO2 (Geo)BO2Na
  1687 NaOH.(H2O)2H5O3Na
  1688 NaOH.(H2O)2 (Geo) H5O3Na
  1689 Na(+)(H2O)3H6O3Na
  1690 Na(+)(H2O)3 (Geo)H6O3Na
  1691 Na(+)(H2O)4H8O4Na
  1692 Na(+)(H2O)4 (Geo)H8O4Na
  1693 NaHCO3.(H2O)2CH5O5Na
  1694 NaHCO3.(H2O)2 (Geo)CH5O5Na
  1695 NaNO3.(H2O)2H4NO5Na
  1696 NaNO3.(H2O)2 (Geo)H4NO5Na
  1697 Na(+)(H2O)6H12O6Na
  1698 Na(+)(H2O)6 (Geo)H12O6Na


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
NaOH.(H2O)2
 <Na-O(H2)> <><> <Na-O(H)> GR=PW91D
 Na     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     2.25263500 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.73710012 +1  141.6343595 +1    0.0000000 +0     1     2     0
  O     2.17939900 +1   63.3718888 +1 -178.5471500 +1     1     2     3
  H     1.19525612 +1   78.8823779 +1  178.2052180 +1     2     1     3
  H     0.92854548 +1  132.0293760 +1  101.7975174 +1     2     1     5
  H     0.95784532 +1  129.2623695 +1 -176.5885623 +1     3     1     2
  H     0.95843926 +1  124.9646117 +1 -179.6420803 +1     3     1     7
  H     0.92035466 +1  130.8442641 +1  105.6039959 +1     4     1     2