Accuracy

al(iii)c3o(-) (aacmal)   1823 Al(III)C3O(-) (AACMAL)

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    #  Species Formula
  1813 AlO (Geo)OAl
  1814 Aluminum oxide, anionOAl
  1815 Aluminum hydroxide, cationHOAl
  1816 Aluminum hydroxideHOAl
  1817 H-Al=OHOAl
  1818 Aluminum hydroxide, anionHOAl
  1819 Aluminum dioxideO2Al
  1820 Aluminum dioxide, anionO2Al
  1821 Aluminum oxide hydroxideHO2Al
  1822 Al(III)C3O(-) (AACMAL) (Geo)C5H12O2Al
  1823 Al(III)C3O(-) (AACMAL) C5H12O2Al
  1824 Al(III)(H2O)4(OH)2H10O6Al
  1825 Al(III)(H2O)4(OH)2 (Geo)H10O6Al
  1826 Al(III)(H2O)6H12O6Al
  1827 Al(III)(H2O)6 (Geo)H12O6Al
  1828 Aluminum (III) EDTA (Geo)C10H12N2O8Al
  1829 Aluminum (III) EDTAC10H12N2O8Al
  1830 Aluminum trisoxalate (Geo)C6O12Al
  1831 Aluminum trisoxalateC6O12Al
  1832 Aluminum trisoxalato H1HC6O12Al
  1833 Aluminum trisoxalato H1 (Geo)HC6O12Al


ΔHf: -189.2 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=-1 PM7
Al(III)C3O(-) (AACMAL)
 H=-189.2 HR=PW91D
 Al     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     1.79898947 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     2.11087959 +1  108.9655346 +1    0.0000000 +0     1     2     0
  C     2.10747202 +1  116.5654432 +1 -120.2137494 +1     1     2     3
  C     2.11016653 +1  108.9030198 +1 -119.9246210 +1     1     2     4
  H     2.69361257 +1  101.6732983 +1  -79.0533234 +1     2     1     3
  H     1.76605734 +1   70.0795335 +1   92.7465471 +1     6     2     1
  H     1.78371129 +1   92.3866760 +1   57.2989887 +1     6     2     7
  H     1.08562999 +1   93.3501678 +1 -177.3637740 +1     3     1     2
  H     1.07843108 +1   98.6398913 +1  116.3485242 +1     3     1     9
  H     1.06579027 +1  112.2671380 +1  123.5429424 +1     3     1    10
  H     1.07892342 +1   98.6983202 +1  -60.2073884 +1     4     1     2
  H     1.07961542 +1   98.1867567 +1  117.9982180 +1     4     1    12
  H     1.07056460 +1  107.7863057 +1  120.8300399 +1     4     1    13
  H     1.07922612 +1   98.1249722 +1   58.5892837 +1     5     1     2
  H     1.06467802 +1  113.6071667 +1 -123.7856708 +1     5     1    15
  H     1.08683931 +1   92.4112758 +1 -120.3925610 +1     5     1    16
  O     2.19360654 +1  179.9940251 +1   16.5208922 +1     2     1     6
  C     1.10032448 +1   61.4807173 +1  -18.0784756 +1     6     2     8
  C     1.21352920 +1   30.0040392 +1    3.2692053 +1    18     2     1