Accuracy

al(iii)c3n (linzox)   1808 Al(III)C3N (LINZOX)

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    #  Species Formula
  1798 Aluminium, atomAl
  1799 AlH (Geo)HAl
  1800 Aluminum hydrideHAl
  1801 Trimethyl aluminum (Geo)C3H9Al
  1802 TrimethylaluminumC3H9Al
  1803 Al(III)C4(-) (CUVMAH) (Geo)C4H12Al
  1804 Al(III)C4(-) (CUVMAH)C4H12Al
  1805 TriethylaluminumC6H15Al
  1806 Aluminum nitrideNAl
  1807 Al(III)C3N (LINZOX) (Geo)C3H12NAl
  1808 Al(III)C3N (LINZOX) C3H12NAl
  1809 Al(III)C3N (ANTMAL) (Geo)C5H12NAl
  1810 Al(III)C3N (ANTMAL)C5H12NAl
  1811 Aluminum oxide, cationOAl
  1812 AlOOAl
  1813 AlO (Geo)OAl
  1814 Aluminum oxide, anionOAl
  1815 Aluminum hydroxide, cationHOAl
  1816 Aluminum hydroxideHOAl
  1817 H-Al=OHOAl
  1818 Aluminum hydroxide, anionHOAl


ΔHf: -56.7 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.
  
 PM7
Al(III)C3N (LINZOX)
 H=-56.7 HR=PW91D
 Al     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  N     1.94701046 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     2.08068931 +1  104.4641194 +1    0.0000000 +0     1     2     0
  C     2.08114544 +1  104.4426077 +1  119.9452881 +1     1     2     3
  H     1.02761956 +1  107.8497255 +1 -179.9975273 +1     2     1     3
  H     1.02763556 +1  107.8530958 +1  119.9813304 +1     2     1     5
  H     1.12147207 +1   79.6120580 +1 -179.6915891 +1     3     1     2
  H     1.07082781 +1  115.9832086 +1  111.2593448 +1     3     1     7
  H     1.12133985 +1   79.6378731 +1 -179.5343000 +1     4     1     2
  H     1.07093811 +1  115.7803009 +1  111.2405801 +1     4     1     9
  H     1.07191491 +1  114.3807167 +1  137.6514469 +1     4     1    10
  H     1.02765735 +1  107.8692172 +1  120.0107331 +1     2     1     6
  H     1.07210010 +1  114.1428258 +1  137.6584433 +1     3     1     8
  C     2.08088970 +1  104.4641081 +1  119.6136609 +1     1     2     4
  H     1.12140339 +1   79.6263185 +1 -179.4652438 +1    14     1     2
  H     1.07114518 +1  115.5144685 +1 -111.2383513 +1    14     1    15
  H     1.07173010 +1  114.6167864 +1 -137.6524216 +1    14     1    16