Accuracy

mg(ii)(h2o)4(oh)2   1768 Mg(OH)2.4(H2O)

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

   

    #  Species Formula
  1758 Mg(II)(Cp)CO2 (HUXSAU) (Geo)C18H26O2Mg
  1759 Mg(II)(Cp)CO2 (HUXSAU)C18H26O2Mg
  1760 MgHNO2 (Geo)HNO2Mg
  1761 MgH(ONO) (Geo)HNO2Mg
  1762 Mg(II)O4(2+) (INSMGC) (Geo)H8O4Mg
  1763 Mg(II)O4(2+) (INSMGC)H8O4Mg
  1764 Magnesium di-acetylacetonateC10H14O4Mg
  1765 Magnesium di-acetylacetonate (Geo)C10H14O4Mg
  1766 MgN3O2C16H11N5O4Mg
  1767 MgN3O2 (Geo)C16H11N5O4Mg
  1768 Mg(OH)2.4(H2O) H10O6Mg
  1769 Mg(OH)2.4(H2O) (Geo)H10O6Mg
  1770 Mg(II)(H2O)5.OHH11O6Mg
  1771 Mg(II)(H2O)5.OH (Geo)H11O6Mg
  1772 Mg(++)(H2O)6H12O6Mg
  1773 Mg(++)(H2O)6 (Geo)H12O6Mg
  1774 Mg(II)O6 (DACAMG) (Geo)C10H18O6Mg
  1775 Mg(II)O6 (DACAMG)C10H18O6Mg
  1776 Mg(II)O6 (FELGUY) (Geo)C4H14O8Mg
  1777 Mg(II)O6 (FELGUY)C4H14O8Mg
  1778 Magnesium EDTA (=) (Geo)C10H12N2O8Mg


ΔHf: -384.3 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
Mg(OH)2.4(H2O)
 H=-384.3 HR=PW91D
 Mg     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     1.92059157 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.23641408 +1  106.3925572 +1    0.0000000 +0     1     2     0
  O     2.29831033 +1  109.6271401 +1  110.9796209 +1     1     2     3
  O     2.23549392 +1   73.6334513 +1   68.9603731 +1     1     2     4
  O     2.30377478 +1   70.3347126 +1  111.0940625 +1     1     2     5
  O     1.92037441 +1  109.6063522 +1  179.9704482 +1     1     6     2
  H     0.92246032 +1  117.9412537 +1  -52.9905309 +1     2     1     3
  H     0.92211636 +1  118.0635865 +1   52.5006904 +1     7     1     5
  H     0.96431083 +1  101.9805397 +1  -88.9473542 +1     4     1     2
  H     1.02052395 +1   84.1930126 +1 -102.0717583 +1     4     1    10
  H     0.96454643 +1  101.7723151 +1  -90.1879761 +1     6     1     2
  H     1.02045886 +1   83.8181554 +1  101.7961504 +1     6     1    12
  H     1.00180290 +1   90.4684160 +1  178.9874242 +1     3     1     2
  H     0.97587738 +1   98.2420219 +1  103.5356733 +1     3     1    14
  H     1.00223563 +1   90.4401384 +1    1.1977525 +1     5     1     2
  H     0.97572039 +1   98.2734963 +1 -103.5571541 +1     5     1    16