Accuracy

mg(acac)2r   1765 Magnesium di-acetylacetonate (Geo)

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    #  Species Formula
  1755 Magnesium di-hydroxide (Geo)H2O2Mg
  1756 Mg(II)C2O2 (DOBXIB) (Geo)C10H22O2Mg
  1757 Mg(II)C2O2 (DOBXIB)C10H22O2Mg
  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


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
Magnesium di-acetylacetonate
 <Mg-O> <> <O-Mg-O> GR=PW91D
 Mg     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     1.97276700 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     1.92413261 +1   93.5944720 +1    0.0000000 +0     1     2     0
  C     2.36444150 +1   96.9189029 +1    0.1069547 +1     3     1     2
  C     1.25128456 +1  124.2543804 +1   -0.1602008 +1     2     1     3
  C     1.25421959 +1  125.3925342 +1    0.1623656 +1     3     1     2
  H     1.08343822 +1  143.0657962 +1  179.9049444 +1     4     3     1
  C     1.50496409 +1  114.2295313 +1 -179.8951713 +1     5     2     1
  C     1.50464482 +1  113.7723225 +1  179.8970426 +1     6     3     1
  H     1.10094321 +1  111.2974372 +1   -0.1314312 +1     8     5     2
  H     1.09746051 +1  111.0370747 +1  119.8251345 +1     8     5     2
  H     1.09745347 +1  111.0553259 +1 -120.1129723 +1     8     5     2
  H     1.10115245 +1  111.2910116 +1    0.1324215 +1     9     6     3
  H     1.09750593 +1  111.0620166 +1  120.1025817 +1     9     6     3
  H     1.09751434 +1  111.0417702 +1 -119.8109590 +1     9     6     3
  C     3.12399488 +1  132.2587507 +1 -179.9531121 +1     1     2     3
  C     1.39965695 +1   63.1503724 +1   90.0301292 +1    16     1     2
  C     1.39961827 +1   63.1494146 +1  -89.9912220 +1    16     1     2
  O     1.25693975 +1  126.3772733 +1    0.1043295 +1    17    16     1
  O     1.25695097 +1  126.3729808 +1   -0.1307537 +1    18    16     1
  H     1.08574993 +1  179.9453911 +1  179.9998392 +1    16     1     2
  C     1.50346929 +1  119.8138014 +1 -179.9449989 +1    17    16     1
  C     1.50343072 +1  119.8243059 +1  179.9189574 +1    18    16     1
  H     1.10165316 +1  111.3061483 +1  179.9521978 +1    22    17    16
  H     1.09776205 +1  111.1350702 +1  -60.1123827 +1    22    17    16
  H     1.09776934 +1  111.1466549 +1   60.0088728 +1    22    17    16
  H     1.10162362 +1  111.3168043 +1 -179.9573879 +1    23    18    16
  H     1.09777940 +1  111.1410258 +1  -60.0156831 +1    23    18    16
  H     1.09776033 +1  111.1379794 +1   60.1014628 +1    23    18    16