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

al(iii)c3n (linzox)   1810 Al(III)C3N (LINZOX)

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    #  Species Formula
  1800 Aluminium, atomAl
  1801 AlH (Geo)HAl
  1802 Aluminum hydrideHAl
  1803 Trimethyl aluminum (Geo)C3H9Al
  1804 TrimethylaluminumC3H9Al
  1805 Al(III)C4(-) (CUVMAH) (Geo)C4H12Al
  1806 Al(III)C4(-) (CUVMAH)C4H12Al
  1807 TriethylaluminumC6H15Al
  1808 Aluminum nitrideNAl
  1809 Al(III)C3N (LINZOX) (Geo)C3H12NAl
  1810 Al(III)C3N (LINZOX) C3H12NAl
  1811 Al(III)C3N (ANTMAL) (Geo)C5H12NAl
  1812 Al(III)C3N (ANTMAL)C5H12NAl
  1813 Aluminum oxide, cationOAl
  1814 AlOOAl
  1815 AlO (Geo)OAl
  1816 Aluminum oxide, anionOAl
  1817 Aluminum hydroxide, cationHOAl
  1818 Aluminum hydroxideHOAl
  1819 H-Al=OHOAl
  1820 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