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

aluminum trisoxalato h2   1836 Aluminum trisoxalato H2

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    #  Species Formula
  1826 Al(III)(H2O)4(OH)2H10O6Al
  1827 Al(III)(H2O)4(OH)2 (Geo)H10O6Al
  1828 Al(III)(H2O)6H12O6Al
  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 H2 C6H2O12Al
  1837 Aluminum trisoxalato H2 (Geo)C6H2O12Al
  1838 Aluminum trisoxalato H3C6H3O12Al
  1839 Aluminum trisoxalato H3 (Geo)C6H3O12Al
  1840 Aluminum fluoride, cationFAl
  1841 Aluminum fluoride (Geo)FAl
  1842 Aluminum fluorideFAl
  1843 Aluminum oxide fluorideOFAl
  1844 Aluminum difluoride, cationF2Al
  1845 Aluminum difluorideF2Al
  1846 Aluminum difluoride, anionF2Al


ΔHf: -690.2 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
Aluminum trisoxalato H2
 H=-690.2 HR=PW91D
 Al     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     1.97216188 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.09957609 +1   83.2123064 +1    0.0000000 +0     1     2     0
  O     1.89477451 +1  172.9419527 +1  -79.6380501 +1     1     2     3
  O     1.98250503 +1   87.8781077 +1  -89.8848748 +1     1     2     4
  O     1.88927193 +1   98.6914284 +1 -106.8179060 +1     1     2     5
  O     2.06792236 +1   84.9118047 +1 -168.1876052 +1     1     2     6
  C     1.27680112 +1  115.7565178 +1  -13.1753167 +1     2     1     3
  C     1.23964872 +1  105.6480172 +1   13.9728693 +1     3     1     2
  C     1.31869402 +1  112.3198300 +1 -177.6368134 +1     6     1     2
  C     1.31657016 +1  112.2952873 +1  165.1483460 +1     4     1     2
  C     1.26837408 +1  115.1060808 +1   92.7362312 +1     5     1     2
  C     1.24450368 +1  105.8495965 +1  -96.9744050 +1     7     1     2
  O     1.20086183 +1  130.9796719 +1  176.7855868 +1    12     5     1
  O     1.32507841 +1  119.0954564 +1 -172.5134218 +1    13     7     1
  O     1.20147174 +1  129.5840324 +1 -174.1790346 +1     8     2     1
  O     1.32678278 +1  119.7553597 +1  168.4903850 +1     9     3     1
  O     1.20609733 +1  122.6268493 +1  176.9991189 +1    10     6     1
  O     1.20635866 +1  122.8842631 +1  177.6434344 +1    11     4     1
  H     0.99526195 +1  114.3612472 +1    2.8979881 +1    15    13     7
  H     0.99757246 +1  113.8121716 +1   -4.3083542 +1    17     9     3