Accuracy

al(iii)i2n2 (dimaal)   6179 Al(III)I2N2 (DIMAAL)

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    #  Species Formula
  6169 Technetium(III) triiodideTcI3
  6170 Ru(III)N3I3 (PIDNEV) (Geo)C2H8N3ORuI3
  6171 Ru(III)N3I3 (PIDNEV)C2H8N3ORuI3
  6172 Indium triiodideInI3
  6173 Indium triiodide (Geo)InI3
  6174 Antimony triiodideSbI3
  6175 Sb(III)S3I3 (JUYKUJ) (Geo)C6H12S3SbI3
  6176 SbS3I3 (JUYKUJ) (Geo)C6H12S3SbI3
  6177 Carbon tetraiodide (Geo)CI4
  6178 Al(III)I2N2 (DIMAAL) (Geo)C4H12N2Al2I4
  6179 Al(III)I2N2 (DIMAAL) C4H12N2Al2I4
  6180 Silicon tetraiodide (Geo)SiI4
  6181 Silicon tetraiodideSiI4
  6182 SiI2CSi (QUJSET) (Geo)C14H38Si6I4
  6183 SiI2CSi (QUJSET)C14H38Si6I4
  6184 AlS3I (FAMLEK) (Geo)C4H12Al4S6I4
  6185 AlS3I (FAMLEK)C4H12Al4S6I4
  6186 Titanium tetraiodideTiI4
  6187 Vanadium(IV) iodideVI4
  6188 Cr(III)2(Cp)2I4(0) (KELTAW) (Geo)C20H30Cr2I4
  6189 Cr(III)2I4Cp2 (KELTAW)C20H30Cr2I4


ΔHf: -147.3 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.
  
 PULAY PM7
Al(III)I2N2 (DIMAAL)
 H=-147.3 HR=PW91D
 Al     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  I     2.56412513 +1    0.0000000 +0    0.0000000 +0     1     0     0
  I     2.57381036 +1   95.1598225 +1    0.0000000 +0     1     2     0
 Al     2.97176920 +1  132.9610583 +1 -176.2007422 +1     1     2     3
  N     1.98356895 +1   96.4922254 +1   18.4513079 +1     1     2     4
  C     2.90350863 +1   48.9465085 +1 -106.0380129 +1     4     1     2
  C     1.48574712 +1  130.6574953 +1   -4.1012589 +1     5     1     2
  C     1.59324255 +1   84.8403037 +1  114.0051108 +1     5     1     7
  I     2.52096833 +1  135.6586352 +1 -108.2412513 +1     4     1     6
  I     2.53366270 +1  121.8846672 +1  168.0450721 +1     4     1     9
  H     2.66910860 +1   90.8285055 +1  -84.5002264 +1     6     4     1
  H     1.77702608 +1  100.2259311 +1    9.5903127 +1    11     6     4
  H     1.79563475 +1   59.6980229 +1  -69.4449073 +1    12    11     6
  H     1.10954516 +1  141.7893371 +1  -29.1490619 +1     6     4    11
  H     1.16845268 +1  108.0587442 +1  153.6281313 +1     6     4    14
  H     1.11089429 +1   77.1778717 +1  104.6165058 +1     6     4    15
  H     1.10595630 +1  113.0854986 +1   54.5015738 +1     7     5     1
  H     1.10732151 +1  112.1958766 +1  121.8377189 +1     7     5    17
  H     1.11228220 +1  109.2181202 +1  118.7176541 +1     7     5    18
  H     1.16123118 +1  111.1008557 +1  -18.2607649 +1     8     5     1
  H     1.10545532 +1  111.3752470 +1 -119.0216713 +1     8     5    20
  H     1.14350502 +1  110.7205583 +1 -120.7789305 +1     8     5    21
  N     1.55441423 +1   39.8731764 +1  153.7283330 +1     6     4    16
  C     1.10822476 +1   35.9017755 +1   38.8598500 +1    13    12    11