PM7 Accuracy Date:Mon Feb 11 04:20:05 2019

al(iii)(h2o)6   1828 Al(III)(H2O)6

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    #  Species Formula
  1818 Aluminum hydroxideHOAl
  1819 H-Al=OHOAl
  1820 Aluminum hydroxide, anionHOAl
  1821 Aluminum dioxideO2Al
  1822 Aluminum dioxide, anionO2Al
  1823 Aluminum oxide hydroxideHO2Al
  1824 Al(III)C3O(-) (AACMAL) (Geo)C5H12O2Al
  1825 Al(III)C3O(-) (AACMAL)C5H12O2Al
  1826 Al(III)(H2O)4(OH)2H10O6Al
  1827 Al(III)(H2O)4(OH)2 (Geo)H10O6Al
  1828 Al(III)(H2O)6 H12O6Al
  1829 Al(III)(H2O)6 (Geo)H12O6Al
  1830 Aluminum (III) EDTA (Geo)C10H12N2O8Al
  1831 Aluminum (III) EDTAC10H12N2O8Al
  1832 Aluminum trisoxalate (Geo)C6O12Al
  1833 Aluminum trisoxalateC6O12Al
  1834 Aluminum trisoxalato H1HC6O12Al
  1835 Aluminum trisoxalato H1 (Geo)HC6O12Al
  1836 Aluminum trisoxalato H2C6H2O12Al
  1837 Aluminum trisoxalato H2 (Geo)C6H2O12Al
  1838 Aluminum trisoxalato H3C6H3O12Al


ΔHf: 319.2 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=3 PM7
Al(III)(H2O)6
 H=319.2 HR=PW91D
 Al     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     1.93602332 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     1.93591526 +1   90.0058792 +1    0.0000000 +0     1     2     0
  O     1.93641745 +1   89.9054714 +1   89.5552052 +1     1     2     3
  O     1.93631174 +1   89.9815328 +1   90.4571514 +1     1     2     4
  O     1.93592792 +1   90.1728144 +1   89.6566832 +1     1     2     5
  O     1.93617973 +1   89.8251868 +1  179.9314965 +1     1     6     2
  H     0.99543200 +1  125.9992373 +1   -0.0542432 +1     2     1     3
  H     0.99542128 +1  125.7946743 +1  179.5873120 +1     2     1     8
  H     0.99539440 +1  125.8428727 +1   90.9610821 +1     7     1     6
  H     0.99537582 +1  125.9583207 +1  179.5440261 +1     7     1    10
  H     0.99547669 +1  125.7175415 +1    1.0710248 +1     4     1     2
  H     0.99528927 +1  126.0574799 +1  177.6138618 +1     4     1    12
  H     0.99553554 +1  125.6787516 +1  178.9684267 +1     6     1     2
  H     0.99541739 +1  126.0884939 +1 -177.5274548 +1     6     1    14
  H     0.99564629 +1  125.5686836 +1   90.2092500 +1     3     1     2
  H     0.99524695 +1  126.2271615 +1  179.6782114 +1     3     1    16
  H     0.99559382 +1  125.6318067 +1   89.8294219 +1     5     1     2
  H     0.99514114 +1  126.1667430 +1 -179.6761512 +1     5     1    18