Accuracy

naoh.2h2o   1687 NaOH.(H2O)2

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    #  Species Formula
  1677 Sodium oxideONa
  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)2 H5O3Na
  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


ΔHf: -171.1 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.
  
 PM7
NaOH.(H2O)2
 H=-171.1 HR=PW91D
 Na     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     2.70669115 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.65762272 +1  143.8091196 +1    0.0000000 +0     1     2     0
  O     2.08945081 +1   60.8648549 +1 -178.7614844 +1     1     2     3
  H     1.02562397 +1   72.2560274 +1  178.8409507 +1     2     1     3
  H     0.93295496 +1  177.6449097 +1  148.2220482 +1     2     1     5
  H     0.95936360 +1  125.2116597 +1 -175.4404379 +1     3     1     2
  H     0.95885133 +1  129.2468605 +1  179.6076234 +1     3     1     7
  H     0.88871774 +1  145.4253505 +1  154.8979555 +1     4     1     2