Accuracy

mg(ii)(h2o)6   1772 Mg(++)(H2O)6

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    #  Species Formula
  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)6 H12O6Mg
  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
  1779 Magnesium EDTA (=)C10H12N2O8Mg
  1780 Mg(II)O6(-) (GAPSEV) (Geo)C12H9O9Mg
  1781 Mg(II)O6(-) (GAPSEV)C12H9O9Mg
  1782 Mg(II)O6 (DAVGAI) (Geo)C10H10N4O10Mg


ΔHf: -52.3 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.
  
 CHARGE=2 PM7
Mg(++)(H2O)6
 H=-52.3 HR=PW91D
 Mg     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     2.09977903 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.09975637 +1   89.9171738 +1    0.0000000 +0     1     2     0
  O     2.10002797 +1   89.9929996 +1   89.9077882 +1     1     2     3
  O     2.09986371 +1   90.0609389 +1   89.8652289 +1     1     2     4
  O     2.09952981 +1   90.0405297 +1   90.0597223 +1     1     2     5
  O     2.09984607 +1   89.8839735 +1  179.9431989 +1     1     6     2
  H     0.96160686 +1  125.4860235 +1    0.1072978 +1     2     1     3
  H     0.96156290 +1  125.5392841 +1  179.8687217 +1     2     1     8
  H     0.96156587 +1  125.5851270 +1  -89.8546144 +1     7     1     4
  H     0.96155342 +1  125.4508611 +1  179.6760523 +1     7     1    10
  H     0.96158019 +1  125.5013159 +1    0.0809125 +1     4     1     2
  H     0.96153067 +1  125.5366844 +1 -179.9889702 +1     4     1    12
  H     0.96158195 +1  125.4842797 +1  179.9097390 +1     6     1     2
  H     0.96158691 +1  125.5368907 +1 -179.9737226 +1     6     1    14
  H     0.96157349 +1  125.4881770 +1   89.9441837 +1     3     1     2
  H     0.96160967 +1  125.5391808 +1  179.9218732 +1     3     1    16
  H     0.96156816 +1  125.5457841 +1   90.0620709 +1     5     1     2
  H     0.96153558 +1  125.4887621 +1 -179.9395002 +1     5     1    18